From 1d939231a49dde46e9e1d18084f23fb189e8e055 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 21 Nov 2016 12:21:01 -0500 Subject: [PATCH 001/337] USER-DPD: initial Kokkos port, first steps from Aug 24th ARL Kokkos hackathon atom_vec_dpd_kokkos pair_dpd_fdt_energy_kokkos without the Oct 7th VV support from e27ed6c --- src/KOKKOS/atom_kokkos.h | 6 + src/USER-DPD/atom_vec_dpd_kokkos.cpp | 1872 +++++++++++++++++++ src/USER-DPD/atom_vec_dpd_kokkos.h | 135 ++ src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp | 373 ++++ src/USER-DPD/pair_dpd_fdt_energy_kokkos.h | 119 ++ 5 files changed, 2505 insertions(+) create mode 100644 src/USER-DPD/atom_vec_dpd_kokkos.cpp create mode 100644 src/USER-DPD/atom_vec_dpd_kokkos.h create mode 100644 src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp create mode 100644 src/USER-DPD/pair_dpd_fdt_energy_kokkos.h diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index 05aae712d9..f31c26e01f 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -51,6 +51,12 @@ class AtomKokkos : public Atom { DAT::tdual_int_2d k_improper_type; DAT::tdual_tagint_2d k_improper_atom1, k_improper_atom2, k_improper_atom3, k_improper_atom4; + +// USER-DPD package + DAT::tdual_efloat_1d k_uCond, k_uMech, k_uChem, k_uCG, k_uCGnew, + k_rho,k_dpdTheta,k_duChem; + + AtomKokkos(class LAMMPS *); ~AtomKokkos(); diff --git a/src/USER-DPD/atom_vec_dpd_kokkos.cpp b/src/USER-DPD/atom_vec_dpd_kokkos.cpp new file mode 100644 index 0000000000..c58b592e53 --- /dev/null +++ b/src/USER-DPD/atom_vec_dpd_kokkos.cpp @@ -0,0 +1,1872 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include "atom_vec_dpd_kokkos.h" +#include "atom_kokkos.h" +#include "comm_kokkos.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "atom_masks.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +#define DELTA 10000 + +/* ---------------------------------------------------------------------- */ + +AtomVecDPDKokkos::AtomVecDPDKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +{ + molecular = 0; + mass_type = 1; + + comm_x_only = comm_f_only = 0; + size_forward = 7; + size_reverse = 3; + size_border = 12; + size_velocity = 3; + size_data_atom = 6; + size_data_vel = 4; + xcol_data = 4; + + atom->rho_flag = 1; + atom->dpd_flag = 1; + + k_count = DAT::tdual_int_1d("atom::k_count",1); + atomKK = (AtomKokkos *) atom; + commKK = (CommKokkos *) comm; +} + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by DELTA + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::grow(int n) +{ + if (n == 0) nmax += DELTA; + else nmax = n; + atomKK->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + sync(Device,ALL_MASK); + modified(Device,ALL_MASK); + + memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); + memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); + memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); + memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); + + memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); + memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); + memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); + + + memory->grow_kokkos(atomKK->k_rho,atomKK->rho,nmax,"atom:rho"); + memory->grow_kokkos(atomKK->k_dpdTheta,atomKK->dpdTheta,nmax,"atom:dpdTheta"); + memory->grow_kokkos(atomKK->k_uCond,atomKK->uCond,nmax,"atom:uCond"); + memory->grow_kokkos(atomKK->k_uMech,atomKK->uMech,nmax,"atom:uMech"); + memory->grow_kokkos(atomKK->k_uChem,atomKK->uChem,nmax,"atom:uChem"); + memory->grow_kokkos(atomKK->k_uCG,atomKK->uCG,nmax,"atom:uCG"); + memory->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew"); + memory->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem"); + + grow_reset(); + sync(Host,ALL_MASK); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::grow_reset() +{ + tag = atomKK->tag; + d_tag = atomKK->k_tag.d_view; + h_tag = atomKK->k_tag.h_view; + + type = atomKK->type; + d_type = atomKK->k_type.d_view; + h_type = atomKK->k_type.h_view; + mask = atomKK->mask; + d_mask = atomKK->k_mask.d_view; + h_mask = atomKK->k_mask.h_view; + image = atomKK->image; + d_image = atomKK->k_image.d_view; + h_image = atomKK->k_image.h_view; + + x = atomKK->x; + d_x = atomKK->k_x.d_view; + h_x = atomKK->k_x.h_view; + v = atomKK->v; + d_v = atomKK->k_v.d_view; + h_v = atomKK->k_v.h_view; + f = atomKK->f; + d_f = atomKK->k_f.d_view; + h_f = atomKK->k_f.h_view; + + rho = atomKK->rho; + d_rho = atomKK->k_rho.d_view; + h_rho = atomKK->k_rho.h_view; + dpdTheta = atomKK->dpdTheta; + d_dpdTheta = atomKK->k_dpdTheta.d_view; + h_dpdTheta = atomKK->k_dpdTheta.h_view; + uCond = atomKK->uCond; + d_uCond = atomKK->k_uCond.d_view;; + h_uCond = atomKK->k_uCond.h_view; + uMech = atomKK->uMech; + d_uMech = atomKK->k_uMech.d_view;; + h_uMech = atomKK->k_uMech.h_view; + uChem = atomKK->uChem; + d_uChem = atomKK->k_uChem.d_view;; + h_uChem = atomKK->k_uChem.h_view; + uCG = atomKK->uCG; + d_uCG = atomKK->k_uCG.d_view;; + h_uCG = atomKK->k_uCG.h_view; + uCGnew = atomKK->uCGnew; + d_uCGnew = atomKK->k_uCGnew.d_view;; + h_uCGnew = atomKK->k_uCGnew.h_view; + duChem = atomKK->duChem; + d_duChem = atomKK->k_duChem.d_view;; + h_duChem = atomKK->k_duChem.h_view; +} + +/* ---------------------------------------------------------------------- + copy atom I info to atom J +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::copy(int i, int j, int delflag) +{ + h_tag[j] = h_tag[i]; + h_type[j] = h_type[i]; + mask[j] = mask[i]; + h_image[j] = h_image[i]; + h_x(j,0) = h_x(i,0); + h_x(j,1) = h_x(i,1); + h_x(j,2) = h_x(i,2); + h_v(j,0) = h_v(i,0); + h_v(j,1) = h_v(i,1); + h_v(j,2) = h_v(i,2); + h_dpdTheta[j] = h_dpdTheta[i]; + h_uCond[j] = h_uCond[i]; + h_uMech[j] = h_uMech[i]; + h_uChem[j] = h_uChem[i]; + h_uCG[j] = h_uCG[i]; + h_uCGnew[j] = h_uCGnew[i]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackComm { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array_randomread _x; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; + typename ArrayTypes::t_xfloat_2d_um _buf; + typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; + X_FLOAT _pbc[6]; + + AtomVecDPDKokkos_PackComm( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_efloat_1d &dpdTheta, + const typename DAT::tdual_efloat_1d &uCond, + const typename DAT::tdual_efloat_1d &uMech, + const typename DAT::tdual_efloat_1d &uChem, + const typename DAT::tdual_xfloat_2d &buf, + const typename DAT::tdual_int_2d &list, + const int & iswap, + const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, + const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): + _x(x.view()), + _dpdTheta(dpdTheta.view()), + _uCond(uCond.view()), + _uMech(uMech.view()), + _uChem(uChem.view()), + _list(list.view()),_iswap(iswap), + _xprd(xprd),_yprd(yprd),_zprd(zprd), + _xy(xy),_xz(xz),_yz(yz) { + const size_t maxsend = (buf.view().dimension_0()*buf.view().dimension_1())/3; + const size_t elements = 3; + buffer_view(_buf,buf,maxsend,elements); + _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; + _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; + }; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _buf(i,0) = _x(j,0); + _buf(i,1) = _x(j,1); + _buf(i,2) = _x(j,2); + } else { + if (TRICLINIC == 0) { + _buf(i,0) = _x(j,0) + _pbc[0]*_xprd; + _buf(i,1) = _x(j,1) + _pbc[1]*_yprd; + _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; + } else { + _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; + _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; + _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; + } + } + _buf(i,3) = _dpdTheta(j); + _buf(i,4) = _uCond(j); + _buf(i,5) = _uMech(j); + _buf(i,6) = _uChem(j); + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_kokkos(const int &n, + const DAT::tdual_int_2d &list, + const int & iswap, + const DAT::tdual_xfloat_2d &buf, + const int &pbc_flag, + const int* const pbc) +{ + // Check whether to always run forward communication on the host + // Choose correct forward PackComm kernel + + if(commKK->forward_comm_on_host) { + sync(Host,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPHostType::fence(); + } else { + sync(Device,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPDeviceType::fence(); + } + + return n*size_forward; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackCommSelf { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array_randomread _x; + typename ArrayTypes::t_x_array _xw; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; + int _nfirst; + typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; + X_FLOAT _pbc[6]; + + AtomVecDPDKokkos_PackCommSelf( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_efloat_1d &dpdTheta, + const typename DAT::tdual_efloat_1d &uCond, + const typename DAT::tdual_efloat_1d &uMech, + const typename DAT::tdual_efloat_1d &uChem, + const int &nfirst, + const typename DAT::tdual_int_2d &list, + const int & iswap, + const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, + const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): + _x(x.view()),_xw(x.view()), + _dpdTheta(dpdTheta.view()), + _uCond(uCond.view()), + _uMech(uMech.view()), + _uChem(uChem.view()), + _nfirst(nfirst),_list(list.view()),_iswap(iswap), + _xprd(xprd),_yprd(yprd),_zprd(zprd), + _xy(xy),_xz(xz),_yz(yz) { + _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; + _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; + }; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _xw(i+_nfirst,0) = _x(j,0); + _xw(i+_nfirst,1) = _x(j,1); + _xw(i+_nfirst,2) = _x(j,2); + } else { + if (TRICLINIC == 0) { + _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd; + _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd; + _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd; + } else { + _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; + _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; + _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd; + } + } + _dpdTheta(i+_nfirst) = _dpdTheta(j); + _uCond(i+_nfirst) = _uCond(j); + _uMech(i+_nfirst) = _uMech(j); + _uChem(i+_nfirst) = _uChem(j); + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, + const int nfirst, const int &pbc_flag, const int* const pbc) { + if(commKK->forward_comm_on_host) { + sync(Host,X_MASK); + modified(Host,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPHostType::fence(); + } else { + sync(Device,X_MASK); + modified(Device,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPDeviceType::fence(); + } + return n*3; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_UnpackComm { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array _x; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; + typename ArrayTypes::t_xfloat_2d_const _buf; + int _first; + + AtomVecDPDKokkos_UnpackComm( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_efloat_1d &dpdTheta, + const typename DAT::tdual_efloat_1d &uCond, + const typename DAT::tdual_efloat_1d &uMech, + const typename DAT::tdual_efloat_1d &uChem, + const typename DAT::tdual_xfloat_2d &buf, + const int& first):_x(x.view()), + _dpdTheta(dpdTheta.view()), + _uCond(uCond.view()), + _uMech(uMech.view()), + _uChem(uChem.view()), + _buf(buf.view()), + _first(first) {}; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + _x(i+_first,0) = _buf(i,0); + _x(i+_first,1) = _buf(i,1); + _x(i+_first,2) = _buf(i,2); + _dpdTheta(i+_first) = _buf(i,3); + _uCond(i+_first) = _buf(i,4); + _uMech(i+_first) = _buf(i,5); + _uChem(i+_first) = _buf(i,6); + } +}; + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_comm_kokkos(const int &n, const int &first, + const DAT::tdual_xfloat_2d &buf ) { + if(commKK->forward_comm_on_host) { + sync(Host,X_MASK); + modified(Host,X_MASK); + struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,first); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } else { + sync(Device,X_MASK); + modified(Device,X_MASK); + struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,first); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = dpdTheta[j]; + buf[m++] = uCond[j]; + buf[m++] = uMech[j]; + buf[m++] = uChem[j]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + if (mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_dpdTheta[i] = buf[m++]; + h_uCond[i] = buf[m++]; + h_uMech[i] = buf[m++]; + h_uChem[i] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + h_dpdTheta[i] = buf[m++]; + h_uCond[i] = buf[m++]; + h_uMech[i] = buf[m++]; + h_uChem[i] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_reverse(int n, int first, double *buf) +{ + if(n > 0) + sync(Host,F_MASK); + + int m = 0; + const int last = first + n; + for (int i = first; i < last; i++) { + buf[m++] = h_f(i,0); + buf[m++] = h_f(i,1); + buf[m++] = h_f(i,2); + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_reverse(int n, int *list, double *buf) +{ + if(n > 0) { + sync(Host,F_MASK); + modified(Host,F_MASK); + } + + int m = 0; + for (int i = 0; i < n; i++) { + const int j = list[i]; + h_f(j,0) += buf[m++]; + h_f(j,1) += buf[m++]; + h_f(j,2) += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackBorder { + typedef DeviceType device_type; + + typename ArrayTypes::t_xfloat_2d _buf; + const typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + const typename ArrayTypes::t_x_array_randomread _x; + const typename ArrayTypes::t_tagint_1d _tag; + const typename ArrayTypes::t_int_1d _type; + const typename ArrayTypes::t_int_1d _mask; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; + X_FLOAT _dx,_dy,_dz; + + AtomVecDPDKokkos_PackBorder( + const typename ArrayTypes::t_xfloat_2d &buf, + const typename ArrayTypes::t_int_2d_const &list, + const int & iswap, + const typename ArrayTypes::t_x_array &x, + const typename ArrayTypes::t_tagint_1d &tag, + const typename ArrayTypes::t_int_1d &type, + const typename ArrayTypes::t_int_1d &mask, + const typename ArrayTypes::t_efloat_1d &dpdTheta, + const typename ArrayTypes::t_efloat_1d &uCond, + const typename ArrayTypes::t_efloat_1d &uMech, + const typename ArrayTypes::t_efloat_1d &uChem, + const typename ArrayTypes::t_efloat_1d &uCG, + const typename ArrayTypes::t_efloat_1d &uCGnew, + const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz): + _buf(buf),_list(list),_iswap(iswap), + _x(x),_tag(tag),_type(type),_mask(mask), + _dpdTheta(dpdTheta), + _uCond(uCond), + _uMech(uMech), + _uChem(uChem), + _uCG(uCGnew), + _uCGnew(uCGnew), + _dx(dx),_dy(dy),_dz(dz) {} + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _buf(i,0) = _x(j,0); + _buf(i,1) = _x(j,1); + _buf(i,2) = _x(j,2); + } else { + _buf(i,0) = _x(j,0) + _dx; + _buf(i,1) = _x(j,1) + _dy; + _buf(i,2) = _x(j,2) + _dz; + } + _buf(i,3) = _tag(j); + _buf(i,4) = _type(j); + _buf(i,5) = _mask(j); + _buf(i,6) = _dpdTheta(j); + _buf(i,7) = _uCond(j); + _buf(i,8) = _uMech(j); + _buf(i,9) = _uChem(j); + _buf(i,10) = _uCG(j); + _buf(i,11) = _uCGnew(j); + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space) +{ + X_FLOAT dx,dy,dz; + + if (pbc_flag != 0) { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if(space==Host) { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,h_x,h_tag,h_type,h_mask, + h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPHostType::fence(); + } else { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,d_x,d_tag,d_type,d_mask, + d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } + + } else { + dx = dy = dz = 0; + if(space==Host) { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,h_x,h_tag,h_type,h_mask, + h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPHostType::fence(); + } else { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,d_x,d_tag,d_type,d_mask, + d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } + } + return n*6; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + if (mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + buf[m++] = h_uCG[j]; + buf[m++] = h_uCGnew[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + buf[m++] = h_uCG[j]; + buf[m++] = h_uCGnew[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_UnpackBorder { + typedef DeviceType device_type; + + const typename ArrayTypes::t_xfloat_2d_const _buf; + typename ArrayTypes::t_x_array _x; + typename ArrayTypes::t_tagint_1d _tag; + typename ArrayTypes::t_int_1d _type; + typename ArrayTypes::t_int_1d _mask; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; + int _first; + + + AtomVecDPDKokkos_UnpackBorder( + const typename ArrayTypes::t_xfloat_2d_const &buf, + typename ArrayTypes::t_x_array &x, + typename ArrayTypes::t_tagint_1d &tag, + typename ArrayTypes::t_int_1d &type, + typename ArrayTypes::t_int_1d &mask, + const typename ArrayTypes::t_efloat_1d &dpdTheta, + const typename ArrayTypes::t_efloat_1d &uCond, + const typename ArrayTypes::t_efloat_1d &uMech, + const typename ArrayTypes::t_efloat_1d &uChem, + const typename ArrayTypes::t_efloat_1d &uCG, + const typename ArrayTypes::t_efloat_1d &uCGnew, + const int& first): + _buf(buf),_x(x),_tag(tag),_type(type),_mask(mask), + _dpdTheta(dpdTheta), + _uCond(uCond), + _uMech(uMech), + _uChem(uChem), + _uCG(uCGnew), + _uCGnew(uCGnew), + _first(first) {}; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + _x(i+_first,0) = _buf(i,0); + _x(i+_first,1) = _buf(i,1); + _x(i+_first,2) = _buf(i,2); + _tag(i+_first) = static_cast (_buf(i,3)); + _type(i+_first) = static_cast (_buf(i,4)); + _mask(i+_first) = static_cast (_buf(i,5)); + _dpdTheta(i+_first) = _buf(i,6); + _uCond(i+_first) = _buf(i,7); + _uMech(i+_first) = _buf(i,8); + _uChem(i+_first) = _buf(i,9); + _uCG(i+_first) = _buf(i,10); + _uCGnew(i+_first) = _buf(i,11); +// printf("%i %i %lf %lf %lf %i BORDER\n",_tag(i+_first),i+_first,_x(i+_first,0),_x(i+_first,1),_x(i+_first,2),_type(i+_first)); + } +}; + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first, + const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { + modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + while (first+n >= nmax) grow(0); + modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + if(space==Host) { + struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), + h_x,h_tag,h_type,h_mask, + h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, + first); + Kokkos::parallel_for(n,f); + LMPHostType::fence(); + } else { + struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), + d_x,d_tag,d_type,d_mask, + d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, + first); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag(i) = (tagint) ubuf(buf[m++]).i; + h_type(i) = (int) ubuf(buf[m++]).i; + h_mask(i) = (int) ubuf(buf[m++]).i; + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag(i) = (tagint) ubuf(buf[m++]).i; + h_type(i) = (int) ubuf(buf[m++]).i; + h_mask(i) = (int) ubuf(buf[m++]).i; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_border_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackExchangeFunctor { + typedef DeviceType device_type; + typedef ArrayTypes AT; + typename AT::t_x_array_randomread _x; + typename AT::t_v_array_randomread _v; + typename AT::t_tagint_1d_randomread _tag; + typename AT::t_int_1d_randomread _type; + typename AT::t_int_1d_randomread _mask; + typename AT::t_imageint_1d_randomread _image; + typename AT::t_efloat_1d_randomread _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; + typename AT::t_x_array _xw; + typename AT::t_v_array _vw; + typename AT::t_tagint_1d _tagw; + typename AT::t_int_1d _typew; + typename AT::t_int_1d _maskw; + typename AT::t_imageint_1d _imagew; + typename AT::t_efloat_1d _dpdThetaw,_uCondw,_uMechw,_uChemw,_uCGw,_uCGneww; + + typename AT::t_xfloat_2d_um _buf; + typename AT::t_int_1d_const _sendlist; + typename AT::t_int_1d_const _copylist; + int _nlocal,_dim; + X_FLOAT _lo,_hi; + + AtomVecDPDKokkos_PackExchangeFunctor( + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d sendlist, + typename AT::tdual_int_1d copylist,int nlocal, int dim, + X_FLOAT lo, X_FLOAT hi): + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _dpdTheta(atom->k_dpdTheta.view()), + _uCond(atom->k_uCond.view()), + _uMech(atom->k_uMech.view()), + _uChem(atom->k_uChem.view()), + _uCG(atom->k_uCG.view()), + _uCGnew(atom->k_uCGnew.view()), + _xw(atom->k_x.view()), + _vw(atom->k_v.view()), + _tagw(atom->k_tag.view()), + _typew(atom->k_type.view()), + _maskw(atom->k_mask.view()), + _imagew(atom->k_image.view()), + _dpdThetaw(atom->k_dpdTheta.view()), + _uCondw(atom->k_uCond.view()), + _uMechw(atom->k_uMech.view()), + _uChemw(atom->k_uChem.view()), + _uCGw(atom->k_uCG.view()), + _uCGneww(atom->k_uCGnew.view()), + _sendlist(sendlist.template view()), + _copylist(copylist.template view()), + _nlocal(nlocal),_dim(dim), + _lo(lo),_hi(hi){ + const size_t elements = 17; + const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements; + + buffer_view(_buf,buf,maxsendlist,elements); + } + + KOKKOS_INLINE_FUNCTION + void operator() (const int &mysend) const { + const int i = _sendlist(mysend); + _buf(mysend,0) = 17; + _buf(mysend,1) = _x(i,0); + _buf(mysend,2) = _x(i,1); + _buf(mysend,3) = _x(i,2); + _buf(mysend,4) = _v(i,0); + _buf(mysend,5) = _v(i,1); + _buf(mysend,6) = _v(i,2); + _buf(mysend,7) = _tag[i]; + _buf(mysend,8) = _type[i]; + _buf(mysend,9) = _mask[i]; + _buf(mysend,10) = _image[i]; + _buf(mysend,11) = _dpdTheta[i]; + _buf(mysend,12) = _uCond[i]; + _buf(mysend,13) = _uMech[i]; + _buf(mysend,14) = _uChem[i]; + _buf(mysend,15) = _uCG[i]; + _buf(mysend,16) = _uCGnew[i]; + const int j = _copylist(mysend); + + if(j>-1) { + _xw(i,0) = _x(j,0); + _xw(i,1) = _x(j,1); + _xw(i,2) = _x(j,2); + _vw(i,0) = _v(j,0); + _vw(i,1) = _v(j,1); + _vw(i,2) = _v(j,2); + _tagw[i] = _tag(j); + _typew[i] = _type(j); + _maskw[i] = _mask(j); + _imagew[i] = _image(j); + _dpdThetaw[i] = _dpdTheta(j); + _uCondw[i] = _uCond(j); + _uMechw[i] = _uMech(j); + _uChemw[i] = _uChem(j); + _uCGw[i] = _uCG(j); + _uCGneww[i] = _uCGnew(j); + } + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist,DAT::tdual_int_1d k_copylist,ExecutionSpace space,int dim,X_FLOAT lo,X_FLOAT hi ) +{ + if(nsend > (int) (k_buf.view().dimension_0()*k_buf.view().dimension_1())/17) { + int newsize = nsend*17/k_buf.view().dimension_1()+1; + k_buf.resize(newsize,k_buf.view().dimension_1()); + } + if(space == Host) { + AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + Kokkos::parallel_for(nsend,f); + LMPHostType::fence(); + return nsend*17; + } else { + AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + Kokkos::parallel_for(nsend,f); + LMPDeviceType::fence(); + return nsend*17; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_exchange(int i, double *buf) +{ + int m = 1; + buf[m++] = h_x(i,0); + buf[m++] = h_x(i,1); + buf[m++] = h_x(i,2); + buf[m++] = h_v(i,0); + buf[m++] = h_v(i,1); + buf[m++] = h_v(i,2); + buf[m++] = ubuf(h_tag(i)).d; + buf[m++] = ubuf(h_type(i)).d; + buf[m++] = ubuf(h_mask(i)).d; + buf[m++] = ubuf(h_image(i)).d; + buf[m++] = h_dpdTheta[i]; + buf[m++] = h_uCond[i]; + buf[m++] = h_uMech[i]; + buf[m++] = h_uChem[i]; + buf[m++] = h_uCG[i]; + buf[m++] = h_uCGnew[i]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_UnpackExchangeFunctor { + typedef DeviceType device_type; + typedef ArrayTypes AT; + typename AT::t_x_array _x; + typename AT::t_v_array _v; + typename AT::t_tagint_1d _tag; + typename AT::t_int_1d _type; + typename AT::t_int_1d _mask; + typename AT::t_imageint_1d _image; + typename AT::t_efloat_1d _dpdTheta; + typename AT::t_efloat_1d _uCond; + typename AT::t_efloat_1d _uMech; + typename AT::t_efloat_1d _uChem; + typename AT::t_efloat_1d _uCG; + typename AT::t_efloat_1d _uCGnew; + + typename AT::t_xfloat_2d_um _buf; + typename AT::t_int_1d _nlocal; + int _dim; + X_FLOAT _lo,_hi; + + AtomVecDPDKokkos_UnpackExchangeFunctor( + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d nlocal, + int dim, X_FLOAT lo, X_FLOAT hi): + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _nlocal(nlocal.template view()),_dim(dim), + _lo(lo),_hi(hi){ + const size_t elements = 17; + const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements; + + buffer_view(_buf,buf,maxsendlist,elements); + } + + KOKKOS_INLINE_FUNCTION + void operator() (const int &myrecv) const { + X_FLOAT x = _buf(myrecv,_dim+1); + if (x >= _lo && x < _hi) { + int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); + _x(i,0) = _buf(myrecv,1); + _x(i,1) = _buf(myrecv,2); + _x(i,2) = _buf(myrecv,3); + _v(i,0) = _buf(myrecv,4); + _v(i,1) = _buf(myrecv,5); + _v(i,2) = _buf(myrecv,6); + _tag[i] = _buf(myrecv,7); + _type[i] = _buf(myrecv,8); + _mask[i] = _buf(myrecv,9); + _image[i] = _buf(myrecv,10); + _dpdTheta[i] = _buf(myrecv,11); + _uCond[i] = _buf(myrecv,12); + _uMech[i] = _buf(myrecv,13); + _uChem[i] = _buf(myrecv,14); + _uCG[i] = _buf(myrecv,15); + _uCGnew[i] = _buf(myrecv,16); + } + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) { + if(space == Host) { + k_count.h_view(0) = nlocal; + AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); + Kokkos::parallel_for(nrecv/17,f); + LMPHostType::fence(); + return k_count.h_view(0); + } else { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); + Kokkos::parallel_for(nrecv/17,f); + LMPDeviceType::fence(); + k_count.modify(); + k_count.sync(); + + return k_count.h_view(0); + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_exchange(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK); + + int m = 1; + h_x(nlocal,0) = buf[m++]; + h_x(nlocal,1) = buf[m++]; + h_x(nlocal,2) = buf[m++]; + h_v(nlocal,0) = buf[m++]; + h_v(nlocal,1) = buf[m++]; + h_v(nlocal,2) = buf[m++]; + h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; + h_type(nlocal) = (int) ubuf(buf[m++]).i; + h_mask(nlocal) = (int) ubuf(buf[m++]).i; + h_image(nlocal) = (imageint) ubuf(buf[m++]).i; + h_dpdTheta[nlocal] = buf[m++]; + h_uCond[nlocal] = buf[m++]; + h_uMech[nlocal] = buf[m++]; + h_uChem[nlocal] = buf[m++]; + h_uCG[nlocal] = buf[m++]; + h_uCGnew[nlocal] = buf[m++]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::size_restart() +{ + int i; + + int nlocal = atom->nlocal; + int n = 15 * nlocal; // 11 + dpdTheta + uCond + uMech + uChem + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + molecular types may be negative, but write as positive +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_restart(int i, double *buf) +{ + sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK ); + + int m = 1; + buf[m++] = h_x(i,0); + buf[m++] = h_x(i,1); + buf[m++] = h_x(i,2); + buf[m++] = ubuf(h_tag(i)).d; + buf[m++] = ubuf(h_type(i)).d; + buf[m++] = ubuf(h_mask(i)).d; + buf[m++] = ubuf(h_image(i)).d; + buf[m++] = h_v(i,0); + buf[m++] = h_v(i,1); + buf[m++] = h_v(i,2); + buf[m++] = h_dpdTheta[i]; + buf[m++] = h_uCond[i]; + buf[m++] = h_uMech[i]; + buf[m++] = h_uChem[i]; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK ); + + int m = 1; + h_x(nlocal,0) = buf[m++]; + h_x(nlocal,1) = buf[m++]; + h_x(nlocal,2) = buf[m++]; + h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; + h_type(nlocal) = (int) ubuf(buf[m++]).i; + h_mask(nlocal) = (int) ubuf(buf[m++]).i; + h_image(nlocal) = (imageint) ubuf(buf[m++]).i; + h_v(nlocal,0) = buf[m++]; + h_v(nlocal,1) = buf[m++]; + h_v(nlocal,2) = buf[m++]; + h_dpdTheta[nlocal] = buf[m++]; + h_uCond[nlocal] = buf[m++]; + h_uMech[nlocal] = buf[m++]; + h_uChem[nlocal] = buf[m++]; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (ubuf(buf[m++]).i) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + set other values to defaults +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::create_atom(int itype, double *coord) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + //if(nlocal>2) printf("typeA: %i %i\n",type[0],type[1]); + atomKK->modified(Host,ALL_MASK); + grow(0); + //if(nlocal>2) printf("typeB: %i %i\n",type[0],type[1]); + } + atomKK->modified(Host,ALL_MASK); + + tag[nlocal] = 0; + type[nlocal] = itype; + h_x(nlocal,0) = coord[0]; + h_x(nlocal,1) = coord[1]; + h_x(nlocal,2) = coord[2]; + h_mask[nlocal] = 1; + h_image[nlocal] = ((tagint) IMGMAX << IMG2BITS) | + ((tagint) IMGMAX << IMGBITS) | IMGMAX; + h_v(nlocal,0) = 0.0; + h_v(nlocal,1) = 0.0; + h_v(nlocal,2) = 0.0; + h_rho[nlocal] = 0.0; + h_dpdTheta[nlocal] = 0.0; + h_uCond[nlocal] = 0.0; + h_uMech[nlocal] = 0.0; + h_uChem[nlocal] = 0.0; + h_uCG[nlocal] = 0.0; + h_uCGnew[nlocal] = 0.0; + h_duChem[nlocal] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, + char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + h_tag[nlocal] = ATOTAGINT(values[0]); + h_type[nlocal] = atoi(values[1]); + if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom type in Atoms section of data file"); + + h_dpdTheta[nlocal] = atof(values[2]); + if (h_dpdTheta[nlocal] <= 0) + error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); + + h_x(nlocal,0) = coord[0]; + h_x(nlocal,1) = coord[1]; + h_x(nlocal,2) = coord[2]; + + h_image[nlocal] = imagetmp; + + h_mask[nlocal] = 1; + h_v(nlocal,0) = 0.0; + h_v(nlocal,1) = 0.0; + h_v(nlocal,2) = 0.0; + + h_rho[nlocal] = 0.0; + h_uCond[nlocal] = 0.0; + h_uMech[nlocal] = 0.0; + h_uChem[nlocal] = 0.0; + h_uCG[nlocal] = 0.0; + h_uCGnew[nlocal] = 0.0; + + atomKK->modified(Host,ALL_MASK); + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack hybrid quantities from one line in Atoms section of data file + initialize other atom quantities for this sub-style +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) +{ + h_dpdTheta(nlocal) = atof(values[0]); + + return 1; +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::pack_data(double **buf) +{ + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(h_tag(i)).d; + buf[i][1] = ubuf(h_type(i)).d; + buf[i][2] = h_dpdTheta(i); + buf[i][3] = h_x(i,0); + buf[i][4] = h_x(i,1); + buf[i][5] = h_x(i,2); + buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; + buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; + buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; + } +} + +/* ---------------------------------------------------------------------- + pack hybrid atom info for data file +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_data_hybrid(int i, double *buf) +{ + buf[0] = h_dpdTheta(i); + return 1; +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::write_data(FILE *fp, int n, double **buf) +{ + for (int i = 0; i < n; i++) + fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4],buf[i][5], + (int) ubuf(buf[i][6]).i,(int) ubuf(buf[i][7]).i, + (int) ubuf(buf[i][8]).i); +} + +/* ---------------------------------------------------------------------- + write hybrid atom info to data file +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::write_data_hybrid(FILE *fp, double *buf) +{ + fprintf(fp," %-1.16e",buf[0]); + return 1; +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecDPDKokkos::memory_usage() +{ + bigint bytes = 0; + + if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); + if (atom->memcheck("type")) bytes += memory->usage(type,nmax); + if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); + if (atom->memcheck("image")) bytes += memory->usage(image,nmax); + if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); + if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); + if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); + if (atom->memcheck("rho")) bytes += memory->usage(rho,nmax); + if (atom->memcheck("dpdTheta")) bytes += memory->usage(dpdTheta,nmax); + if (atom->memcheck("uCond")) bytes += memory->usage(uCond,nmax); + if (atom->memcheck("uMech")) bytes += memory->usage(uMech,nmax); + if (atom->memcheck("uChem")) bytes += memory->usage(uChem,nmax); + if (atom->memcheck("uCG")) bytes += memory->usage(uCG,nmax); + if (atom->memcheck("uCGnew")) bytes += memory->usage(uCGnew,nmax); + if (atom->memcheck("duChem")) bytes += memory->usage(duChem,nmax); + + return bytes; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if (mask & X_MASK) atomKK->k_x.sync(); + if (mask & V_MASK) atomKK->k_v.sync(); + if (mask & F_MASK) atomKK->k_f.sync(); + if (mask & TAG_MASK) atomKK->k_tag.sync(); + if (mask & TYPE_MASK) atomKK->k_type.sync(); + if (mask & MASK_MASK) atomKK->k_mask.sync(); + if (mask & IMAGE_MASK) atomKK->k_image.sync(); + } else { + if (mask & X_MASK) atomKK->k_x.sync(); + if (mask & V_MASK) atomKK->k_v.sync(); + if (mask & F_MASK) atomKK->k_f.sync(); + if (mask & TAG_MASK) atomKK->k_tag.sync(); + if (mask & TYPE_MASK) atomKK->k_type.sync(); + if (mask & MASK_MASK) atomKK->k_mask.sync(); + if (mask & IMAGE_MASK) atomKK->k_image.sync(); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if ((mask & X_MASK) && atomKK->k_x.need_sync()) + perform_async_copy(atomKK->k_x,space); + if ((mask & V_MASK) && atomKK->k_v.need_sync()) + perform_async_copy(atomKK->k_v,space); + if ((mask & F_MASK) && atomKK->k_f.need_sync()) + perform_async_copy(atomKK->k_f,space); + if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) + perform_async_copy(atomKK->k_tag,space); + if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) + perform_async_copy(atomKK->k_type,space); + if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) + perform_async_copy(atomKK->k_mask,space); + if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) + perform_async_copy(atomKK->k_image,space); + } else { + if ((mask & X_MASK) && atomKK->k_x.need_sync()) + perform_async_copy(atomKK->k_x,space); + if ((mask & V_MASK) && atomKK->k_v.need_sync()) + perform_async_copy(atomKK->k_v,space); + if ((mask & F_MASK) && atomKK->k_f.need_sync()) + perform_async_copy(atomKK->k_f,space); + if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) + perform_async_copy(atomKK->k_tag,space); + if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) + perform_async_copy(atomKK->k_type,space); + if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) + perform_async_copy(atomKK->k_mask,space); + if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) + perform_async_copy(atomKK->k_image,space); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::modified(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if (mask & X_MASK) atomKK->k_x.modify(); + if (mask & V_MASK) atomKK->k_v.modify(); + if (mask & F_MASK) atomKK->k_f.modify(); + if (mask & TAG_MASK) atomKK->k_tag.modify(); + if (mask & TYPE_MASK) atomKK->k_type.modify(); + if (mask & MASK_MASK) atomKK->k_mask.modify(); + if (mask & IMAGE_MASK) atomKK->k_image.modify(); + } else { + if (mask & X_MASK) atomKK->k_x.modify(); + if (mask & V_MASK) atomKK->k_v.modify(); + if (mask & F_MASK) atomKK->k_f.modify(); + if (mask & TAG_MASK) atomKK->k_tag.modify(); + if (mask & TYPE_MASK) atomKK->k_type.modify(); + if (mask & MASK_MASK) atomKK->k_mask.modify(); + if (mask & IMAGE_MASK) atomKK->k_image.modify(); + } +} + diff --git a/src/USER-DPD/atom_vec_dpd_kokkos.h b/src/USER-DPD/atom_vec_dpd_kokkos.h new file mode 100644 index 0000000000..d108e58ae7 --- /dev/null +++ b/src/USER-DPD/atom_vec_dpd_kokkos.h @@ -0,0 +1,135 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(dpd/kk,AtomVecDPDKokkos) + +#else + +#ifndef LMP_ATOM_VEC_DPD_KOKKOS_H +#define LMP_ATOM_VEC_DPD_KOKKOS_H + +#include "atom_vec_kokkos.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +class AtomVecDPDKokkos : public AtomVecKokkos { + public: + AtomVecDPDKokkos(class LAMMPS *); + virtual ~AtomVecDPDKokkos() {} + void grow(int); + void copy(int, int, int); + int pack_comm(int, int *, double *, int, int *); + int pack_comm_vel(int, int *, double *, int, int *); + int pack_comm_hybrid(int, int *, double *); + void unpack_comm(int, int, double *); + void unpack_comm_vel(int, int, double *); + int unpack_comm_hybrid(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + int pack_border(int, int *, double *, int, int *); + int pack_border_vel(int, int *, double *, int, int *); + int pack_border_hybrid(int, int *, double *); + void unpack_border(int, int, double *); + void unpack_border_vel(int, int, double *); + int unpack_border_hybrid(int, int, double *); + int pack_exchange(int, double *); + int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + void data_atom(double *, tagint, char **); + int data_atom_hybrid(int, char **); + void pack_data(double **); + int pack_data_hybrid(int, double *); + void write_data(FILE *, int, double **); + int write_data_hybrid(FILE *, double *); + bigint memory_usage(); + + void grow_reset(); + int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, + const int & iswap, + const DAT::tdual_xfloat_2d &buf, + const int &pbc_flag, const int pbc[]); + void unpack_comm_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf); + int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, + const int & iswap, const int nfirst, + const int &pbc_flag, const int pbc[]); + int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, + DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space); + void unpack_border_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf, + ExecutionSpace space); + int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space, int dim, + X_FLOAT lo, X_FLOAT hi); + int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, + int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, + ExecutionSpace space); + + void sync(ExecutionSpace space, unsigned int mask); + void modified(ExecutionSpace space, unsigned int mask); + void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta; + double *duChem; + + protected: + DAT::t_efloat_1d d_uCond, d_uMech, d_uChem, d_uCG, d_uCGnew,d_rho,d_dpdTheta,d_duChem; + HAT::t_efloat_1d h_uCond, h_uMech, h_uChem, h_uCG, h_uCGnew,h_rho,h_dpdTheta,h_duChem; + + tagint *tag; + imageint *image; + int *type,*mask; + double **x,**v,**f; + + DAT::t_tagint_1d d_tag; + HAT::t_tagint_1d h_tag; + DAT::t_imageint_1d d_image; + HAT::t_imageint_1d h_image; + DAT::t_int_1d d_type, d_mask; + HAT::t_int_1d h_type, h_mask; + + DAT::t_x_array d_x; + DAT::t_v_array d_v; + DAT::t_f_array d_f; + HAT::t_x_array h_x; + HAT::t_v_array h_v; + HAT::t_f_array h_f; + + DAT::tdual_int_1d k_count; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp b/src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp new file mode 100644 index 0000000000..f7e1fecc09 --- /dev/null +++ b/src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp @@ -0,0 +1,373 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: James Larentzos (U.S. Army Research Laboratory) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_dpd_fdt_energy_kokkos.h" +#include "kokkos.h" +#include "atom_kokkos.h" +#include "atom_vec.h" +#include "comm.h" +#include "update.h" +#include "fix.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "random_mars.h" +#include "math_const.h" +#include "memory.h" +#include "modify.h" +#include "error.h" +#include "atom_masks.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define KOKKOS_CUDA_MAX_THREADS 256 +#define KOKKOS_CUDA_MIN_BLOCKS 8 + +#define EPSILON 1.0e-10 + +/* ---------------------------------------------------------------------- */ + +template +PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : PairDPDfdtEnergy(lmp) +{ + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + cutsq = NULL; +} + +/* ---------------------------------------------------------------------- */ + +template +PairDPDfdtEnergyKokkos::~PairDPDfdtEnergyKokkos() +{ + if (allocated) { + memory->destroy_kokkos(k_eatom,eatom); + memory->destroy_kokkos(k_vatom,vatom); + k_cutsq = DAT::tdual_ffloat_2d(); + memory->sfree(cutsq); + eatom = NULL; + vatom = NULL; + cutsq = NULL; + } +} + +/* ---------------------------------------------------------------------- */ + +template +void PairDPDfdtEnergyKokkos::cleanup_copy() { + // WHY needed: this prevents parent copy from deallocating any arrays + allocated = 0; + cutsq = NULL; + eatom = NULL; + vatom = NULL; +} + +/* ---------------------------------------------------------------------- */ + +template +void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memory->destroy_kokkos(k_eatom,eatom); + memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memory->destroy_kokkos(k_vatom,vatom); + memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom"); + d_vatom = k_vatom.view(); + } + + atomKK->sync(execution_space,datamask_read); + k_cutsq.template sync(); + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); + + x = atomKK->k_x.view(); + c_x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + tag = atomKK->k_tag.view(); + nlocal = atom->nlocal; + nall = atom->nlocal + atom->nghost; + newton_pair = force->newton_pair; + special_lj[0] = force->special_lj[0]; + special_lj[1] = force->special_lj[1]; + special_lj[2] = force->special_lj[2]; + special_lj[3] = force->special_lj[3]; + + // loop over neighbors of my atoms + + EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); + + if (eflag_global) eng_vdwl += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairDPDfdtEnergyKokkos:: +compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + (void) j; + const F_FLOAT r = sqrt(rsq); + if (r < EPSILON) return 0; // r can be 0.0 in DPD systems + const F_FLOAT rinv = 1.0/r; + const F_FLOAT wr = 1.0 - r/cut[itype][jtype]; + const F_FLOAT wd = wr*wr; + + // conservative force = a0 * wr + return a0[itype][jtype]*wr*rinv; +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairDPDfdtEnergyKokkos:: +compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + (void) j; + const F_FLOAT r = sqrt(rsq); + if (r < EPSILON) return 0; // r can be 0.0 in DPD systems + const F_FLOAT rinv = 1.0/r; + const F_FLOAT wr = 1.0 - r/cut[itype][jtype]; + const F_FLOAT wd = wr*wr; + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + return 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; +} + + +/* + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,r,rinv,wd,wr,factor_dpd; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + wr = 1.0 - r/cut[itype][jtype]; + wd = wr*wr; + + // conservative force = a0 * wr + fpair = a0[itype][jtype]*wr; + fpair *= factor_dpd*rinv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; + evdwl *= factor_dpd; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} +*/ + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +template +void PairDPDfdtEnergyKokkos::allocate() +{ + PairDPDfdtEnergy::allocate(); + + int n = atom->ntypes; + memory->destroy(cutsq); + memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + d_cutsq = k_cutsq.template view(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +template +void PairDPDfdtEnergyKokkos::settings(int narg, char **arg) +{ + if (narg != 2) error->all(FLERR,"Illegal pair_style command"); + + PairDPDfdtEnergy::settings(2,arg); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template +void PairDPDfdtEnergyKokkos::init_style() +{ + PairDPDfdtEnergy::init_style(); + + neighflag = lmp->kokkos->neighflag; + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == HALF || neighflag == HALFTHREAD) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + neighbor->requests[irequest]->full_cluster = 0; + } else { + error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk"); + } + +/* + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair dpd/fdt/energy requires ghost atoms store velocity"); + + // if newton off, forces between atoms ij will be double computed + // using different random numbers + + if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, + "Pair dpd/fdt/energy requires newton pair on"); + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->ssa = 0; + for (int i = 0; i < modify->nfix; i++) + if (strcmp(modify->fix[i]->style,"shardlow") == 0) + neighbor->requests[irequest]->ssa = 1; + + bool eos_flag = false; + for (int i = 0; i < modify->nfix; i++) + if (strncmp(modify->fix[i]->style,"eos",3) == 0) eos_flag = true; + if(!eos_flag) error->all(FLERR,"pair_style dpd/fdt/energy requires an EOS to be specified"); +*/ +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +template +double PairDPDfdtEnergyKokkos::init_one(int i, int j) +{ + double cutone = PairDPDfdtEnergy::init_one(i,j); + + if(i(); + + return cutone; +} + + +namespace LAMMPS_NS { +template class PairDPDfdtEnergyKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class PairDPDfdtEnergyKokkos; +#endif +} + diff --git a/src/USER-DPD/pair_dpd_fdt_energy_kokkos.h b/src/USER-DPD/pair_dpd_fdt_energy_kokkos.h new file mode 100644 index 0000000000..a8a5f25801 --- /dev/null +++ b/src/USER-DPD/pair_dpd_fdt_energy_kokkos.h @@ -0,0 +1,119 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(dpd/fdt/energy/kk,PairDPDfdtEnergyKokkos) +PairStyle(dpd/fdt/energy/kk/device,PairDPDfdtEnergyKokkos) +PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) + +#else + +#ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H +#define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H + +#include "pair_kokkos.h" +#include "pair_dpd_fdt_energy.h" +#include "neigh_list_kokkos.h" + +namespace LAMMPS_NS { + +template +class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { + public: + enum {EnabledNeighFlags=HALFTHREAD|HALF}; + enum {COUL_FLAG=0}; + typedef DeviceType device_type; + PairDPDfdtEnergyKokkos(class LAMMPS *); + virtual ~PairDPDfdtEnergyKokkos(); + virtual void compute(int, int); + virtual void settings(int, char **); + void init_style(); + double init_one(int, int); + + protected: + void cleanup_copy(); + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + typename ArrayTypes::t_x_array_randomread x; + typename ArrayTypes::t_x_array c_x; + typename ArrayTypes::t_f_array f; + typename ArrayTypes::t_int_1d_randomread type; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename ArrayTypes::t_efloat_1d d_eatom; + typename ArrayTypes::t_virial_array d_vatom; + typename ArrayTypes::t_tagint_1d tag; + + int newton_pair; + double special_lj[4]; + + typename ArrayTypes::tdual_ffloat_2d k_cutsq; + typename ArrayTypes::t_ffloat_2d d_cutsq; + + + int neighflag; + int nlocal,nall,eflag,vflag; + + void allocate(); + + friend class PairComputeFunctor; + friend class PairComputeFunctor; + friend class PairComputeFunctor; + friend class PairComputeFunctor; + friend EV_FLOAT pair_compute_neighlist(PairDPDfdtEnergyKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairDPDfdtEnergyKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute(PairDPDfdtEnergyKokkos*,NeighListKokkos*); + friend void pair_virial_fdotr_compute(PairDPDfdtEnergyKokkos*); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair dpd/fdt/energy requires ghost atoms store velocity + +Use the communicate vel yes command to enable this. + +E: Pair dpd/fdt/energy requires newton pair on + +Self-explanatory. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ -- GitLab From 8f78157202299a5bf9d860c90f30c8340d2d0cfc Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 21 Nov 2016 12:32:48 -0500 Subject: [PATCH 002/337] USER-DPD: aplly unpack_comm_hybrid bugfix d31121b to atom_vec_dpd_kokkos.cpp --- src/USER-DPD/atom_vec_dpd_kokkos.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/USER-DPD/atom_vec_dpd_kokkos.cpp b/src/USER-DPD/atom_vec_dpd_kokkos.cpp index c58b592e53..c79559172f 100644 --- a/src/USER-DPD/atom_vec_dpd_kokkos.cpp +++ b/src/USER-DPD/atom_vec_dpd_kokkos.cpp @@ -1205,6 +1205,8 @@ int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) h_uCond(i) = buf[m++]; h_uMech(i) = buf[m++]; h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; } return m; } -- GitLab From 75907916045ff25745389db4b11773c820bc13de Mon Sep 17 00:00:00 2001 From: stamoor Date: Mon, 21 Nov 2016 13:54:14 -0700 Subject: [PATCH 003/337] Integrating atom_vec_dpd into the Kokkos package --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 1874 ++++++++++++++++++++++++++++ src/KOKKOS/atom_vec_dpd_kokkos.h | 135 ++ 2 files changed, 2009 insertions(+) create mode 100644 src/KOKKOS/atom_vec_dpd_kokkos.cpp create mode 100644 src/KOKKOS/atom_vec_dpd_kokkos.h diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp new file mode 100644 index 0000000000..c79559172f --- /dev/null +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -0,0 +1,1874 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include "atom_vec_dpd_kokkos.h" +#include "atom_kokkos.h" +#include "comm_kokkos.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "atom_masks.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +#define DELTA 10000 + +/* ---------------------------------------------------------------------- */ + +AtomVecDPDKokkos::AtomVecDPDKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +{ + molecular = 0; + mass_type = 1; + + comm_x_only = comm_f_only = 0; + size_forward = 7; + size_reverse = 3; + size_border = 12; + size_velocity = 3; + size_data_atom = 6; + size_data_vel = 4; + xcol_data = 4; + + atom->rho_flag = 1; + atom->dpd_flag = 1; + + k_count = DAT::tdual_int_1d("atom::k_count",1); + atomKK = (AtomKokkos *) atom; + commKK = (CommKokkos *) comm; +} + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by DELTA + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::grow(int n) +{ + if (n == 0) nmax += DELTA; + else nmax = n; + atomKK->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + sync(Device,ALL_MASK); + modified(Device,ALL_MASK); + + memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); + memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); + memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); + memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); + + memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); + memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); + memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); + + + memory->grow_kokkos(atomKK->k_rho,atomKK->rho,nmax,"atom:rho"); + memory->grow_kokkos(atomKK->k_dpdTheta,atomKK->dpdTheta,nmax,"atom:dpdTheta"); + memory->grow_kokkos(atomKK->k_uCond,atomKK->uCond,nmax,"atom:uCond"); + memory->grow_kokkos(atomKK->k_uMech,atomKK->uMech,nmax,"atom:uMech"); + memory->grow_kokkos(atomKK->k_uChem,atomKK->uChem,nmax,"atom:uChem"); + memory->grow_kokkos(atomKK->k_uCG,atomKK->uCG,nmax,"atom:uCG"); + memory->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew"); + memory->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem"); + + grow_reset(); + sync(Host,ALL_MASK); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::grow_reset() +{ + tag = atomKK->tag; + d_tag = atomKK->k_tag.d_view; + h_tag = atomKK->k_tag.h_view; + + type = atomKK->type; + d_type = atomKK->k_type.d_view; + h_type = atomKK->k_type.h_view; + mask = atomKK->mask; + d_mask = atomKK->k_mask.d_view; + h_mask = atomKK->k_mask.h_view; + image = atomKK->image; + d_image = atomKK->k_image.d_view; + h_image = atomKK->k_image.h_view; + + x = atomKK->x; + d_x = atomKK->k_x.d_view; + h_x = atomKK->k_x.h_view; + v = atomKK->v; + d_v = atomKK->k_v.d_view; + h_v = atomKK->k_v.h_view; + f = atomKK->f; + d_f = atomKK->k_f.d_view; + h_f = atomKK->k_f.h_view; + + rho = atomKK->rho; + d_rho = atomKK->k_rho.d_view; + h_rho = atomKK->k_rho.h_view; + dpdTheta = atomKK->dpdTheta; + d_dpdTheta = atomKK->k_dpdTheta.d_view; + h_dpdTheta = atomKK->k_dpdTheta.h_view; + uCond = atomKK->uCond; + d_uCond = atomKK->k_uCond.d_view;; + h_uCond = atomKK->k_uCond.h_view; + uMech = atomKK->uMech; + d_uMech = atomKK->k_uMech.d_view;; + h_uMech = atomKK->k_uMech.h_view; + uChem = atomKK->uChem; + d_uChem = atomKK->k_uChem.d_view;; + h_uChem = atomKK->k_uChem.h_view; + uCG = atomKK->uCG; + d_uCG = atomKK->k_uCG.d_view;; + h_uCG = atomKK->k_uCG.h_view; + uCGnew = atomKK->uCGnew; + d_uCGnew = atomKK->k_uCGnew.d_view;; + h_uCGnew = atomKK->k_uCGnew.h_view; + duChem = atomKK->duChem; + d_duChem = atomKK->k_duChem.d_view;; + h_duChem = atomKK->k_duChem.h_view; +} + +/* ---------------------------------------------------------------------- + copy atom I info to atom J +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::copy(int i, int j, int delflag) +{ + h_tag[j] = h_tag[i]; + h_type[j] = h_type[i]; + mask[j] = mask[i]; + h_image[j] = h_image[i]; + h_x(j,0) = h_x(i,0); + h_x(j,1) = h_x(i,1); + h_x(j,2) = h_x(i,2); + h_v(j,0) = h_v(i,0); + h_v(j,1) = h_v(i,1); + h_v(j,2) = h_v(i,2); + h_dpdTheta[j] = h_dpdTheta[i]; + h_uCond[j] = h_uCond[i]; + h_uMech[j] = h_uMech[i]; + h_uChem[j] = h_uChem[i]; + h_uCG[j] = h_uCG[i]; + h_uCGnew[j] = h_uCGnew[i]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackComm { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array_randomread _x; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; + typename ArrayTypes::t_xfloat_2d_um _buf; + typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; + X_FLOAT _pbc[6]; + + AtomVecDPDKokkos_PackComm( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_efloat_1d &dpdTheta, + const typename DAT::tdual_efloat_1d &uCond, + const typename DAT::tdual_efloat_1d &uMech, + const typename DAT::tdual_efloat_1d &uChem, + const typename DAT::tdual_xfloat_2d &buf, + const typename DAT::tdual_int_2d &list, + const int & iswap, + const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, + const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): + _x(x.view()), + _dpdTheta(dpdTheta.view()), + _uCond(uCond.view()), + _uMech(uMech.view()), + _uChem(uChem.view()), + _list(list.view()),_iswap(iswap), + _xprd(xprd),_yprd(yprd),_zprd(zprd), + _xy(xy),_xz(xz),_yz(yz) { + const size_t maxsend = (buf.view().dimension_0()*buf.view().dimension_1())/3; + const size_t elements = 3; + buffer_view(_buf,buf,maxsend,elements); + _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; + _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; + }; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _buf(i,0) = _x(j,0); + _buf(i,1) = _x(j,1); + _buf(i,2) = _x(j,2); + } else { + if (TRICLINIC == 0) { + _buf(i,0) = _x(j,0) + _pbc[0]*_xprd; + _buf(i,1) = _x(j,1) + _pbc[1]*_yprd; + _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; + } else { + _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; + _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; + _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; + } + } + _buf(i,3) = _dpdTheta(j); + _buf(i,4) = _uCond(j); + _buf(i,5) = _uMech(j); + _buf(i,6) = _uChem(j); + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_kokkos(const int &n, + const DAT::tdual_int_2d &list, + const int & iswap, + const DAT::tdual_xfloat_2d &buf, + const int &pbc_flag, + const int* const pbc) +{ + // Check whether to always run forward communication on the host + // Choose correct forward PackComm kernel + + if(commKK->forward_comm_on_host) { + sync(Host,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPHostType::fence(); + } else { + sync(Device,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPDeviceType::fence(); + } + + return n*size_forward; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackCommSelf { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array_randomread _x; + typename ArrayTypes::t_x_array _xw; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; + int _nfirst; + typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; + X_FLOAT _pbc[6]; + + AtomVecDPDKokkos_PackCommSelf( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_efloat_1d &dpdTheta, + const typename DAT::tdual_efloat_1d &uCond, + const typename DAT::tdual_efloat_1d &uMech, + const typename DAT::tdual_efloat_1d &uChem, + const int &nfirst, + const typename DAT::tdual_int_2d &list, + const int & iswap, + const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, + const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): + _x(x.view()),_xw(x.view()), + _dpdTheta(dpdTheta.view()), + _uCond(uCond.view()), + _uMech(uMech.view()), + _uChem(uChem.view()), + _nfirst(nfirst),_list(list.view()),_iswap(iswap), + _xprd(xprd),_yprd(yprd),_zprd(zprd), + _xy(xy),_xz(xz),_yz(yz) { + _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; + _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; + }; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _xw(i+_nfirst,0) = _x(j,0); + _xw(i+_nfirst,1) = _x(j,1); + _xw(i+_nfirst,2) = _x(j,2); + } else { + if (TRICLINIC == 0) { + _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd; + _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd; + _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd; + } else { + _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; + _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; + _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd; + } + } + _dpdTheta(i+_nfirst) = _dpdTheta(j); + _uCond(i+_nfirst) = _uCond(j); + _uMech(i+_nfirst) = _uMech(j); + _uChem(i+_nfirst) = _uChem(j); + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, + const int nfirst, const int &pbc_flag, const int* const pbc) { + if(commKK->forward_comm_on_host) { + sync(Host,X_MASK); + modified(Host,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPHostType::fence(); + } else { + sync(Device,X_MASK); + modified(Device,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPDeviceType::fence(); + } + return n*3; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_UnpackComm { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array _x; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; + typename ArrayTypes::t_xfloat_2d_const _buf; + int _first; + + AtomVecDPDKokkos_UnpackComm( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_efloat_1d &dpdTheta, + const typename DAT::tdual_efloat_1d &uCond, + const typename DAT::tdual_efloat_1d &uMech, + const typename DAT::tdual_efloat_1d &uChem, + const typename DAT::tdual_xfloat_2d &buf, + const int& first):_x(x.view()), + _dpdTheta(dpdTheta.view()), + _uCond(uCond.view()), + _uMech(uMech.view()), + _uChem(uChem.view()), + _buf(buf.view()), + _first(first) {}; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + _x(i+_first,0) = _buf(i,0); + _x(i+_first,1) = _buf(i,1); + _x(i+_first,2) = _buf(i,2); + _dpdTheta(i+_first) = _buf(i,3); + _uCond(i+_first) = _buf(i,4); + _uMech(i+_first) = _buf(i,5); + _uChem(i+_first) = _buf(i,6); + } +}; + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_comm_kokkos(const int &n, const int &first, + const DAT::tdual_xfloat_2d &buf ) { + if(commKK->forward_comm_on_host) { + sync(Host,X_MASK); + modified(Host,X_MASK); + struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,first); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } else { + sync(Device,X_MASK); + modified(Device,X_MASK); + struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,first); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = dpdTheta[j]; + buf[m++] = uCond[j]; + buf[m++] = uMech[j]; + buf[m++] = uChem[j]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + if (mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_dpdTheta[i] = buf[m++]; + h_uCond[i] = buf[m++]; + h_uMech[i] = buf[m++]; + h_uChem[i] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + h_dpdTheta[i] = buf[m++]; + h_uCond[i] = buf[m++]; + h_uMech[i] = buf[m++]; + h_uChem[i] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_reverse(int n, int first, double *buf) +{ + if(n > 0) + sync(Host,F_MASK); + + int m = 0; + const int last = first + n; + for (int i = first; i < last; i++) { + buf[m++] = h_f(i,0); + buf[m++] = h_f(i,1); + buf[m++] = h_f(i,2); + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_reverse(int n, int *list, double *buf) +{ + if(n > 0) { + sync(Host,F_MASK); + modified(Host,F_MASK); + } + + int m = 0; + for (int i = 0; i < n; i++) { + const int j = list[i]; + h_f(j,0) += buf[m++]; + h_f(j,1) += buf[m++]; + h_f(j,2) += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackBorder { + typedef DeviceType device_type; + + typename ArrayTypes::t_xfloat_2d _buf; + const typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + const typename ArrayTypes::t_x_array_randomread _x; + const typename ArrayTypes::t_tagint_1d _tag; + const typename ArrayTypes::t_int_1d _type; + const typename ArrayTypes::t_int_1d _mask; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; + X_FLOAT _dx,_dy,_dz; + + AtomVecDPDKokkos_PackBorder( + const typename ArrayTypes::t_xfloat_2d &buf, + const typename ArrayTypes::t_int_2d_const &list, + const int & iswap, + const typename ArrayTypes::t_x_array &x, + const typename ArrayTypes::t_tagint_1d &tag, + const typename ArrayTypes::t_int_1d &type, + const typename ArrayTypes::t_int_1d &mask, + const typename ArrayTypes::t_efloat_1d &dpdTheta, + const typename ArrayTypes::t_efloat_1d &uCond, + const typename ArrayTypes::t_efloat_1d &uMech, + const typename ArrayTypes::t_efloat_1d &uChem, + const typename ArrayTypes::t_efloat_1d &uCG, + const typename ArrayTypes::t_efloat_1d &uCGnew, + const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz): + _buf(buf),_list(list),_iswap(iswap), + _x(x),_tag(tag),_type(type),_mask(mask), + _dpdTheta(dpdTheta), + _uCond(uCond), + _uMech(uMech), + _uChem(uChem), + _uCG(uCGnew), + _uCGnew(uCGnew), + _dx(dx),_dy(dy),_dz(dz) {} + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _buf(i,0) = _x(j,0); + _buf(i,1) = _x(j,1); + _buf(i,2) = _x(j,2); + } else { + _buf(i,0) = _x(j,0) + _dx; + _buf(i,1) = _x(j,1) + _dy; + _buf(i,2) = _x(j,2) + _dz; + } + _buf(i,3) = _tag(j); + _buf(i,4) = _type(j); + _buf(i,5) = _mask(j); + _buf(i,6) = _dpdTheta(j); + _buf(i,7) = _uCond(j); + _buf(i,8) = _uMech(j); + _buf(i,9) = _uChem(j); + _buf(i,10) = _uCG(j); + _buf(i,11) = _uCGnew(j); + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space) +{ + X_FLOAT dx,dy,dz; + + if (pbc_flag != 0) { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if(space==Host) { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,h_x,h_tag,h_type,h_mask, + h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPHostType::fence(); + } else { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,d_x,d_tag,d_type,d_mask, + d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } + + } else { + dx = dy = dz = 0; + if(space==Host) { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,h_x,h_tag,h_type,h_mask, + h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPHostType::fence(); + } else { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,d_x,d_tag,d_type,d_mask, + d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } + } + return n*6; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + if (mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + buf[m++] = h_uCG[j]; + buf[m++] = h_uCGnew[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + buf[m++] = h_uCG[j]; + buf[m++] = h_uCGnew[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_UnpackBorder { + typedef DeviceType device_type; + + const typename ArrayTypes::t_xfloat_2d_const _buf; + typename ArrayTypes::t_x_array _x; + typename ArrayTypes::t_tagint_1d _tag; + typename ArrayTypes::t_int_1d _type; + typename ArrayTypes::t_int_1d _mask; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; + int _first; + + + AtomVecDPDKokkos_UnpackBorder( + const typename ArrayTypes::t_xfloat_2d_const &buf, + typename ArrayTypes::t_x_array &x, + typename ArrayTypes::t_tagint_1d &tag, + typename ArrayTypes::t_int_1d &type, + typename ArrayTypes::t_int_1d &mask, + const typename ArrayTypes::t_efloat_1d &dpdTheta, + const typename ArrayTypes::t_efloat_1d &uCond, + const typename ArrayTypes::t_efloat_1d &uMech, + const typename ArrayTypes::t_efloat_1d &uChem, + const typename ArrayTypes::t_efloat_1d &uCG, + const typename ArrayTypes::t_efloat_1d &uCGnew, + const int& first): + _buf(buf),_x(x),_tag(tag),_type(type),_mask(mask), + _dpdTheta(dpdTheta), + _uCond(uCond), + _uMech(uMech), + _uChem(uChem), + _uCG(uCGnew), + _uCGnew(uCGnew), + _first(first) {}; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + _x(i+_first,0) = _buf(i,0); + _x(i+_first,1) = _buf(i,1); + _x(i+_first,2) = _buf(i,2); + _tag(i+_first) = static_cast (_buf(i,3)); + _type(i+_first) = static_cast (_buf(i,4)); + _mask(i+_first) = static_cast (_buf(i,5)); + _dpdTheta(i+_first) = _buf(i,6); + _uCond(i+_first) = _buf(i,7); + _uMech(i+_first) = _buf(i,8); + _uChem(i+_first) = _buf(i,9); + _uCG(i+_first) = _buf(i,10); + _uCGnew(i+_first) = _buf(i,11); +// printf("%i %i %lf %lf %lf %i BORDER\n",_tag(i+_first),i+_first,_x(i+_first,0),_x(i+_first,1),_x(i+_first,2),_type(i+_first)); + } +}; + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first, + const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { + modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + while (first+n >= nmax) grow(0); + modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + if(space==Host) { + struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), + h_x,h_tag,h_type,h_mask, + h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, + first); + Kokkos::parallel_for(n,f); + LMPHostType::fence(); + } else { + struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), + d_x,d_tag,d_type,d_mask, + d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, + first); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag(i) = (tagint) ubuf(buf[m++]).i; + h_type(i) = (int) ubuf(buf[m++]).i; + h_mask(i) = (int) ubuf(buf[m++]).i; + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag(i) = (tagint) ubuf(buf[m++]).i; + h_type(i) = (int) ubuf(buf[m++]).i; + h_mask(i) = (int) ubuf(buf[m++]).i; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_border_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackExchangeFunctor { + typedef DeviceType device_type; + typedef ArrayTypes AT; + typename AT::t_x_array_randomread _x; + typename AT::t_v_array_randomread _v; + typename AT::t_tagint_1d_randomread _tag; + typename AT::t_int_1d_randomread _type; + typename AT::t_int_1d_randomread _mask; + typename AT::t_imageint_1d_randomread _image; + typename AT::t_efloat_1d_randomread _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; + typename AT::t_x_array _xw; + typename AT::t_v_array _vw; + typename AT::t_tagint_1d _tagw; + typename AT::t_int_1d _typew; + typename AT::t_int_1d _maskw; + typename AT::t_imageint_1d _imagew; + typename AT::t_efloat_1d _dpdThetaw,_uCondw,_uMechw,_uChemw,_uCGw,_uCGneww; + + typename AT::t_xfloat_2d_um _buf; + typename AT::t_int_1d_const _sendlist; + typename AT::t_int_1d_const _copylist; + int _nlocal,_dim; + X_FLOAT _lo,_hi; + + AtomVecDPDKokkos_PackExchangeFunctor( + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d sendlist, + typename AT::tdual_int_1d copylist,int nlocal, int dim, + X_FLOAT lo, X_FLOAT hi): + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _dpdTheta(atom->k_dpdTheta.view()), + _uCond(atom->k_uCond.view()), + _uMech(atom->k_uMech.view()), + _uChem(atom->k_uChem.view()), + _uCG(atom->k_uCG.view()), + _uCGnew(atom->k_uCGnew.view()), + _xw(atom->k_x.view()), + _vw(atom->k_v.view()), + _tagw(atom->k_tag.view()), + _typew(atom->k_type.view()), + _maskw(atom->k_mask.view()), + _imagew(atom->k_image.view()), + _dpdThetaw(atom->k_dpdTheta.view()), + _uCondw(atom->k_uCond.view()), + _uMechw(atom->k_uMech.view()), + _uChemw(atom->k_uChem.view()), + _uCGw(atom->k_uCG.view()), + _uCGneww(atom->k_uCGnew.view()), + _sendlist(sendlist.template view()), + _copylist(copylist.template view()), + _nlocal(nlocal),_dim(dim), + _lo(lo),_hi(hi){ + const size_t elements = 17; + const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements; + + buffer_view(_buf,buf,maxsendlist,elements); + } + + KOKKOS_INLINE_FUNCTION + void operator() (const int &mysend) const { + const int i = _sendlist(mysend); + _buf(mysend,0) = 17; + _buf(mysend,1) = _x(i,0); + _buf(mysend,2) = _x(i,1); + _buf(mysend,3) = _x(i,2); + _buf(mysend,4) = _v(i,0); + _buf(mysend,5) = _v(i,1); + _buf(mysend,6) = _v(i,2); + _buf(mysend,7) = _tag[i]; + _buf(mysend,8) = _type[i]; + _buf(mysend,9) = _mask[i]; + _buf(mysend,10) = _image[i]; + _buf(mysend,11) = _dpdTheta[i]; + _buf(mysend,12) = _uCond[i]; + _buf(mysend,13) = _uMech[i]; + _buf(mysend,14) = _uChem[i]; + _buf(mysend,15) = _uCG[i]; + _buf(mysend,16) = _uCGnew[i]; + const int j = _copylist(mysend); + + if(j>-1) { + _xw(i,0) = _x(j,0); + _xw(i,1) = _x(j,1); + _xw(i,2) = _x(j,2); + _vw(i,0) = _v(j,0); + _vw(i,1) = _v(j,1); + _vw(i,2) = _v(j,2); + _tagw[i] = _tag(j); + _typew[i] = _type(j); + _maskw[i] = _mask(j); + _imagew[i] = _image(j); + _dpdThetaw[i] = _dpdTheta(j); + _uCondw[i] = _uCond(j); + _uMechw[i] = _uMech(j); + _uChemw[i] = _uChem(j); + _uCGw[i] = _uCG(j); + _uCGneww[i] = _uCGnew(j); + } + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist,DAT::tdual_int_1d k_copylist,ExecutionSpace space,int dim,X_FLOAT lo,X_FLOAT hi ) +{ + if(nsend > (int) (k_buf.view().dimension_0()*k_buf.view().dimension_1())/17) { + int newsize = nsend*17/k_buf.view().dimension_1()+1; + k_buf.resize(newsize,k_buf.view().dimension_1()); + } + if(space == Host) { + AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + Kokkos::parallel_for(nsend,f); + LMPHostType::fence(); + return nsend*17; + } else { + AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + Kokkos::parallel_for(nsend,f); + LMPDeviceType::fence(); + return nsend*17; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_exchange(int i, double *buf) +{ + int m = 1; + buf[m++] = h_x(i,0); + buf[m++] = h_x(i,1); + buf[m++] = h_x(i,2); + buf[m++] = h_v(i,0); + buf[m++] = h_v(i,1); + buf[m++] = h_v(i,2); + buf[m++] = ubuf(h_tag(i)).d; + buf[m++] = ubuf(h_type(i)).d; + buf[m++] = ubuf(h_mask(i)).d; + buf[m++] = ubuf(h_image(i)).d; + buf[m++] = h_dpdTheta[i]; + buf[m++] = h_uCond[i]; + buf[m++] = h_uMech[i]; + buf[m++] = h_uChem[i]; + buf[m++] = h_uCG[i]; + buf[m++] = h_uCGnew[i]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_UnpackExchangeFunctor { + typedef DeviceType device_type; + typedef ArrayTypes AT; + typename AT::t_x_array _x; + typename AT::t_v_array _v; + typename AT::t_tagint_1d _tag; + typename AT::t_int_1d _type; + typename AT::t_int_1d _mask; + typename AT::t_imageint_1d _image; + typename AT::t_efloat_1d _dpdTheta; + typename AT::t_efloat_1d _uCond; + typename AT::t_efloat_1d _uMech; + typename AT::t_efloat_1d _uChem; + typename AT::t_efloat_1d _uCG; + typename AT::t_efloat_1d _uCGnew; + + typename AT::t_xfloat_2d_um _buf; + typename AT::t_int_1d _nlocal; + int _dim; + X_FLOAT _lo,_hi; + + AtomVecDPDKokkos_UnpackExchangeFunctor( + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d nlocal, + int dim, X_FLOAT lo, X_FLOAT hi): + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _nlocal(nlocal.template view()),_dim(dim), + _lo(lo),_hi(hi){ + const size_t elements = 17; + const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements; + + buffer_view(_buf,buf,maxsendlist,elements); + } + + KOKKOS_INLINE_FUNCTION + void operator() (const int &myrecv) const { + X_FLOAT x = _buf(myrecv,_dim+1); + if (x >= _lo && x < _hi) { + int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); + _x(i,0) = _buf(myrecv,1); + _x(i,1) = _buf(myrecv,2); + _x(i,2) = _buf(myrecv,3); + _v(i,0) = _buf(myrecv,4); + _v(i,1) = _buf(myrecv,5); + _v(i,2) = _buf(myrecv,6); + _tag[i] = _buf(myrecv,7); + _type[i] = _buf(myrecv,8); + _mask[i] = _buf(myrecv,9); + _image[i] = _buf(myrecv,10); + _dpdTheta[i] = _buf(myrecv,11); + _uCond[i] = _buf(myrecv,12); + _uMech[i] = _buf(myrecv,13); + _uChem[i] = _buf(myrecv,14); + _uCG[i] = _buf(myrecv,15); + _uCGnew[i] = _buf(myrecv,16); + } + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) { + if(space == Host) { + k_count.h_view(0) = nlocal; + AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); + Kokkos::parallel_for(nrecv/17,f); + LMPHostType::fence(); + return k_count.h_view(0); + } else { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); + Kokkos::parallel_for(nrecv/17,f); + LMPDeviceType::fence(); + k_count.modify(); + k_count.sync(); + + return k_count.h_view(0); + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_exchange(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK); + + int m = 1; + h_x(nlocal,0) = buf[m++]; + h_x(nlocal,1) = buf[m++]; + h_x(nlocal,2) = buf[m++]; + h_v(nlocal,0) = buf[m++]; + h_v(nlocal,1) = buf[m++]; + h_v(nlocal,2) = buf[m++]; + h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; + h_type(nlocal) = (int) ubuf(buf[m++]).i; + h_mask(nlocal) = (int) ubuf(buf[m++]).i; + h_image(nlocal) = (imageint) ubuf(buf[m++]).i; + h_dpdTheta[nlocal] = buf[m++]; + h_uCond[nlocal] = buf[m++]; + h_uMech[nlocal] = buf[m++]; + h_uChem[nlocal] = buf[m++]; + h_uCG[nlocal] = buf[m++]; + h_uCGnew[nlocal] = buf[m++]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::size_restart() +{ + int i; + + int nlocal = atom->nlocal; + int n = 15 * nlocal; // 11 + dpdTheta + uCond + uMech + uChem + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + molecular types may be negative, but write as positive +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_restart(int i, double *buf) +{ + sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK ); + + int m = 1; + buf[m++] = h_x(i,0); + buf[m++] = h_x(i,1); + buf[m++] = h_x(i,2); + buf[m++] = ubuf(h_tag(i)).d; + buf[m++] = ubuf(h_type(i)).d; + buf[m++] = ubuf(h_mask(i)).d; + buf[m++] = ubuf(h_image(i)).d; + buf[m++] = h_v(i,0); + buf[m++] = h_v(i,1); + buf[m++] = h_v(i,2); + buf[m++] = h_dpdTheta[i]; + buf[m++] = h_uCond[i]; + buf[m++] = h_uMech[i]; + buf[m++] = h_uChem[i]; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK ); + + int m = 1; + h_x(nlocal,0) = buf[m++]; + h_x(nlocal,1) = buf[m++]; + h_x(nlocal,2) = buf[m++]; + h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; + h_type(nlocal) = (int) ubuf(buf[m++]).i; + h_mask(nlocal) = (int) ubuf(buf[m++]).i; + h_image(nlocal) = (imageint) ubuf(buf[m++]).i; + h_v(nlocal,0) = buf[m++]; + h_v(nlocal,1) = buf[m++]; + h_v(nlocal,2) = buf[m++]; + h_dpdTheta[nlocal] = buf[m++]; + h_uCond[nlocal] = buf[m++]; + h_uMech[nlocal] = buf[m++]; + h_uChem[nlocal] = buf[m++]; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (ubuf(buf[m++]).i) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + set other values to defaults +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::create_atom(int itype, double *coord) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + //if(nlocal>2) printf("typeA: %i %i\n",type[0],type[1]); + atomKK->modified(Host,ALL_MASK); + grow(0); + //if(nlocal>2) printf("typeB: %i %i\n",type[0],type[1]); + } + atomKK->modified(Host,ALL_MASK); + + tag[nlocal] = 0; + type[nlocal] = itype; + h_x(nlocal,0) = coord[0]; + h_x(nlocal,1) = coord[1]; + h_x(nlocal,2) = coord[2]; + h_mask[nlocal] = 1; + h_image[nlocal] = ((tagint) IMGMAX << IMG2BITS) | + ((tagint) IMGMAX << IMGBITS) | IMGMAX; + h_v(nlocal,0) = 0.0; + h_v(nlocal,1) = 0.0; + h_v(nlocal,2) = 0.0; + h_rho[nlocal] = 0.0; + h_dpdTheta[nlocal] = 0.0; + h_uCond[nlocal] = 0.0; + h_uMech[nlocal] = 0.0; + h_uChem[nlocal] = 0.0; + h_uCG[nlocal] = 0.0; + h_uCGnew[nlocal] = 0.0; + h_duChem[nlocal] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, + char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + h_tag[nlocal] = ATOTAGINT(values[0]); + h_type[nlocal] = atoi(values[1]); + if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom type in Atoms section of data file"); + + h_dpdTheta[nlocal] = atof(values[2]); + if (h_dpdTheta[nlocal] <= 0) + error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); + + h_x(nlocal,0) = coord[0]; + h_x(nlocal,1) = coord[1]; + h_x(nlocal,2) = coord[2]; + + h_image[nlocal] = imagetmp; + + h_mask[nlocal] = 1; + h_v(nlocal,0) = 0.0; + h_v(nlocal,1) = 0.0; + h_v(nlocal,2) = 0.0; + + h_rho[nlocal] = 0.0; + h_uCond[nlocal] = 0.0; + h_uMech[nlocal] = 0.0; + h_uChem[nlocal] = 0.0; + h_uCG[nlocal] = 0.0; + h_uCGnew[nlocal] = 0.0; + + atomKK->modified(Host,ALL_MASK); + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack hybrid quantities from one line in Atoms section of data file + initialize other atom quantities for this sub-style +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) +{ + h_dpdTheta(nlocal) = atof(values[0]); + + return 1; +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::pack_data(double **buf) +{ + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(h_tag(i)).d; + buf[i][1] = ubuf(h_type(i)).d; + buf[i][2] = h_dpdTheta(i); + buf[i][3] = h_x(i,0); + buf[i][4] = h_x(i,1); + buf[i][5] = h_x(i,2); + buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; + buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; + buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; + } +} + +/* ---------------------------------------------------------------------- + pack hybrid atom info for data file +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_data_hybrid(int i, double *buf) +{ + buf[0] = h_dpdTheta(i); + return 1; +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::write_data(FILE *fp, int n, double **buf) +{ + for (int i = 0; i < n; i++) + fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4],buf[i][5], + (int) ubuf(buf[i][6]).i,(int) ubuf(buf[i][7]).i, + (int) ubuf(buf[i][8]).i); +} + +/* ---------------------------------------------------------------------- + write hybrid atom info to data file +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::write_data_hybrid(FILE *fp, double *buf) +{ + fprintf(fp," %-1.16e",buf[0]); + return 1; +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecDPDKokkos::memory_usage() +{ + bigint bytes = 0; + + if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); + if (atom->memcheck("type")) bytes += memory->usage(type,nmax); + if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); + if (atom->memcheck("image")) bytes += memory->usage(image,nmax); + if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); + if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); + if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); + if (atom->memcheck("rho")) bytes += memory->usage(rho,nmax); + if (atom->memcheck("dpdTheta")) bytes += memory->usage(dpdTheta,nmax); + if (atom->memcheck("uCond")) bytes += memory->usage(uCond,nmax); + if (atom->memcheck("uMech")) bytes += memory->usage(uMech,nmax); + if (atom->memcheck("uChem")) bytes += memory->usage(uChem,nmax); + if (atom->memcheck("uCG")) bytes += memory->usage(uCG,nmax); + if (atom->memcheck("uCGnew")) bytes += memory->usage(uCGnew,nmax); + if (atom->memcheck("duChem")) bytes += memory->usage(duChem,nmax); + + return bytes; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if (mask & X_MASK) atomKK->k_x.sync(); + if (mask & V_MASK) atomKK->k_v.sync(); + if (mask & F_MASK) atomKK->k_f.sync(); + if (mask & TAG_MASK) atomKK->k_tag.sync(); + if (mask & TYPE_MASK) atomKK->k_type.sync(); + if (mask & MASK_MASK) atomKK->k_mask.sync(); + if (mask & IMAGE_MASK) atomKK->k_image.sync(); + } else { + if (mask & X_MASK) atomKK->k_x.sync(); + if (mask & V_MASK) atomKK->k_v.sync(); + if (mask & F_MASK) atomKK->k_f.sync(); + if (mask & TAG_MASK) atomKK->k_tag.sync(); + if (mask & TYPE_MASK) atomKK->k_type.sync(); + if (mask & MASK_MASK) atomKK->k_mask.sync(); + if (mask & IMAGE_MASK) atomKK->k_image.sync(); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if ((mask & X_MASK) && atomKK->k_x.need_sync()) + perform_async_copy(atomKK->k_x,space); + if ((mask & V_MASK) && atomKK->k_v.need_sync()) + perform_async_copy(atomKK->k_v,space); + if ((mask & F_MASK) && atomKK->k_f.need_sync()) + perform_async_copy(atomKK->k_f,space); + if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) + perform_async_copy(atomKK->k_tag,space); + if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) + perform_async_copy(atomKK->k_type,space); + if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) + perform_async_copy(atomKK->k_mask,space); + if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) + perform_async_copy(atomKK->k_image,space); + } else { + if ((mask & X_MASK) && atomKK->k_x.need_sync()) + perform_async_copy(atomKK->k_x,space); + if ((mask & V_MASK) && atomKK->k_v.need_sync()) + perform_async_copy(atomKK->k_v,space); + if ((mask & F_MASK) && atomKK->k_f.need_sync()) + perform_async_copy(atomKK->k_f,space); + if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) + perform_async_copy(atomKK->k_tag,space); + if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) + perform_async_copy(atomKK->k_type,space); + if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) + perform_async_copy(atomKK->k_mask,space); + if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) + perform_async_copy(atomKK->k_image,space); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::modified(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if (mask & X_MASK) atomKK->k_x.modify(); + if (mask & V_MASK) atomKK->k_v.modify(); + if (mask & F_MASK) atomKK->k_f.modify(); + if (mask & TAG_MASK) atomKK->k_tag.modify(); + if (mask & TYPE_MASK) atomKK->k_type.modify(); + if (mask & MASK_MASK) atomKK->k_mask.modify(); + if (mask & IMAGE_MASK) atomKK->k_image.modify(); + } else { + if (mask & X_MASK) atomKK->k_x.modify(); + if (mask & V_MASK) atomKK->k_v.modify(); + if (mask & F_MASK) atomKK->k_f.modify(); + if (mask & TAG_MASK) atomKK->k_tag.modify(); + if (mask & TYPE_MASK) atomKK->k_type.modify(); + if (mask & MASK_MASK) atomKK->k_mask.modify(); + if (mask & IMAGE_MASK) atomKK->k_image.modify(); + } +} + diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h new file mode 100644 index 0000000000..d108e58ae7 --- /dev/null +++ b/src/KOKKOS/atom_vec_dpd_kokkos.h @@ -0,0 +1,135 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(dpd/kk,AtomVecDPDKokkos) + +#else + +#ifndef LMP_ATOM_VEC_DPD_KOKKOS_H +#define LMP_ATOM_VEC_DPD_KOKKOS_H + +#include "atom_vec_kokkos.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +class AtomVecDPDKokkos : public AtomVecKokkos { + public: + AtomVecDPDKokkos(class LAMMPS *); + virtual ~AtomVecDPDKokkos() {} + void grow(int); + void copy(int, int, int); + int pack_comm(int, int *, double *, int, int *); + int pack_comm_vel(int, int *, double *, int, int *); + int pack_comm_hybrid(int, int *, double *); + void unpack_comm(int, int, double *); + void unpack_comm_vel(int, int, double *); + int unpack_comm_hybrid(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + int pack_border(int, int *, double *, int, int *); + int pack_border_vel(int, int *, double *, int, int *); + int pack_border_hybrid(int, int *, double *); + void unpack_border(int, int, double *); + void unpack_border_vel(int, int, double *); + int unpack_border_hybrid(int, int, double *); + int pack_exchange(int, double *); + int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + void data_atom(double *, tagint, char **); + int data_atom_hybrid(int, char **); + void pack_data(double **); + int pack_data_hybrid(int, double *); + void write_data(FILE *, int, double **); + int write_data_hybrid(FILE *, double *); + bigint memory_usage(); + + void grow_reset(); + int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, + const int & iswap, + const DAT::tdual_xfloat_2d &buf, + const int &pbc_flag, const int pbc[]); + void unpack_comm_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf); + int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, + const int & iswap, const int nfirst, + const int &pbc_flag, const int pbc[]); + int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, + DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space); + void unpack_border_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf, + ExecutionSpace space); + int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space, int dim, + X_FLOAT lo, X_FLOAT hi); + int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, + int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, + ExecutionSpace space); + + void sync(ExecutionSpace space, unsigned int mask); + void modified(ExecutionSpace space, unsigned int mask); + void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta; + double *duChem; + + protected: + DAT::t_efloat_1d d_uCond, d_uMech, d_uChem, d_uCG, d_uCGnew,d_rho,d_dpdTheta,d_duChem; + HAT::t_efloat_1d h_uCond, h_uMech, h_uChem, h_uCG, h_uCGnew,h_rho,h_dpdTheta,h_duChem; + + tagint *tag; + imageint *image; + int *type,*mask; + double **x,**v,**f; + + DAT::t_tagint_1d d_tag; + HAT::t_tagint_1d h_tag; + DAT::t_imageint_1d d_image; + HAT::t_imageint_1d h_image; + DAT::t_int_1d d_type, d_mask; + HAT::t_int_1d h_type, h_mask; + + DAT::t_x_array d_x; + DAT::t_v_array d_v; + DAT::t_f_array d_f; + HAT::t_x_array h_x; + HAT::t_v_array h_v; + HAT::t_f_array h_f; + + DAT::tdual_int_1d k_count; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ -- GitLab From 91e38720d5d69052cc92cd2344126b81d97c4aca Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 28 Nov 2016 14:25:02 -0700 Subject: [PATCH 004/337] Adding pair_exp6_rx_kokkos files --- src/KOKKOS/Install.sh | 2 + src/KOKKOS/atom_kokkos.cpp | 57 ++ src/KOKKOS/atom_kokkos.h | 4 + src/KOKKOS/pair_exp6_rx_kokkos.cpp | 1060 ++++++++++++++++++++++++++++ src/KOKKOS/pair_exp6_rx_kokkos.h | 204 ++++++ src/USER-DPD/pair_exp6_rx.cpp | 2 + src/atom.h | 4 +- 7 files changed, 1331 insertions(+), 2 deletions(-) create mode 100644 src/KOKKOS/pair_exp6_rx_kokkos.cpp create mode 100644 src/KOKKOS/pair_exp6_rx_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 93adf58ef5..14a8a951ee 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -134,6 +134,8 @@ action pair_eam_alloy_kokkos.cpp pair_eam_alloy.cpp action pair_eam_alloy_kokkos.h pair_eam_alloy.h action pair_eam_fs_kokkos.cpp pair_eam_fs.cpp action pair_eam_fs_kokkos.h pair_eam_fs.h +action pair_exp6_rx_kokkos.cpp pair_exp6_rx.cpp +action pair_exp6_rx_kokkos.h pair_exp6_rx.h action pair_kokkos.h action pair_lj_charmm_coul_charmm_implicit_kokkos.cpp pair_lj_charmm_coul_charmm_implicit.cpp action pair_lj_charmm_coul_charmm_implicit_kokkos.h pair_lj_charmm_coul_charmm_implicit.h diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 577eff2364..4a7250e6ab 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -227,6 +227,63 @@ void AtomKokkos::grow(unsigned int mask){ } } +/* ---------------------------------------------------------------------- + add a custom variable with name of type flag = 0/1 for int/double + assumes name does not already exist + return index in ivector or dvector of its location +------------------------------------------------------------------------- */ + +int AtomKokkos::add_custom(const char *name, int flag) +{ + int index; + + if (flag == 0) { + index = nivector; + nivector++; + iname = (char **) memory->srealloc(iname,nivector*sizeof(char *), + "atom:iname"); + int n = strlen(name) + 1; + iname[index] = new char[n]; + strcpy(iname[index],name); + ivector = (int **) memory->srealloc(ivector,nivector*sizeof(int *), + "atom:ivector"); + memory->create(ivector[index],nmax,"atom:ivector"); + } else { + index = ndvector; + ndvector++; + dname = (char **) memory->srealloc(dname,ndvector*sizeof(char *), + "atom:dname"); + int n = strlen(name) + 1; + dname[index] = new char[n]; + strcpy(dname[index],name); + memory->grow_kokkos(k_dvector,dvector,ndvector,nmax, + "atom:dvector"); + } + + return index; +} + +/* ---------------------------------------------------------------------- + remove a custom variable of type flag = 0/1 for int/double at index + free memory for vector and name and set ptrs to NULL + ivector/dvector and iname/dname lists never shrink +------------------------------------------------------------------------- */ + +void AtomKokkos::remove_custom(int flag, int index) +{ + if (flag == 0) { + memory->destroy(ivector[index]); + ivector[index] = NULL; + delete [] iname[index]; + iname[index] = NULL; + } else { + //memory->destroy_kokkos(dvector); + dvector[index] = NULL; + delete [] dname[index]; + dname[index] = NULL; + } +} + /* ---------------------------------------------------------------------- */ void AtomKokkos::deallocate_topology() diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index f31c26e01f..cf454bcd0c 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -51,6 +51,8 @@ class AtomKokkos : public Atom { DAT::tdual_int_2d k_improper_type; DAT::tdual_tagint_2d k_improper_atom1, k_improper_atom2, k_improper_atom3, k_improper_atom4; + DAT::tdual_float_2d k_dvector; + // USER-DPD package DAT::tdual_efloat_1d k_uCond, k_uMech, k_uChem, k_uCG, k_uCGnew, @@ -66,6 +68,8 @@ class AtomKokkos : public Atom { void sync_overlapping_device(const ExecutionSpace space, unsigned int mask); virtual void sort(); virtual void grow(unsigned int mask); + int add_custom(const char *, int); + void remove_custom(int, int); virtual void deallocate_topology(); void sync_modify(ExecutionSpace, unsigned int, unsigned int); private: diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp new file mode 100644 index 0000000000..aa37c8375d --- /dev/null +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -0,0 +1,1060 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_exp6_rx_kokkos.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neigh_list.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "error.h" +#include "modify.h" +#include "fix.h" +#include + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MathSpecial; + +#define MAXLINE 1024 +#define DELTA 4 + +#define oneFluidApproxParameter (-1) +#define isOneFluidApprox(_site) ( (_site) == oneFluidApproxParameter ) + +#define exp6PotentialType (1) +#define isExp6PotentialType(_type) ( (_type) == exp6PotentialType ) + +/* ---------------------------------------------------------------------- */ + +template +PairExp6rxKokkos::PairExp6rxKokkos(LAMMPS *lmp) : PairExp6rx(lmp) +{ + +} + +/* ---------------------------------------------------------------------- */ + +template +PairExp6rxKokkos::~PairExp6rxKokkos() +{ + +} + +/* ---------------------------------------------------------------------- */ + +template +void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memory->destroy_kokkos(k_eatom,eatom); + memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.d_view; + } + if (vflag_atom) { + memory->destroy_kokkos(k_vatom,vatom); + memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom"); + d_vatom = k_vatom.d_view; + } + + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + dvector = atomKK->k_dvector.view(); + nlocal = atom->nlocal; + special_lj[0] = force->special_lj[0]; + special_lj[1] = force->special_lj[1]; + special_lj[2] = force->special_lj[2]; + special_lj[3] = force->special_lj[3]; + special_coul[0] = force->special_coul[0]; + special_coul[1] = force->special_coul[1]; + special_coul[2] = force->special_coul[2]; + special_coul[3] = force->special_coul[3]; + newton_pair = force->newton_pair; + + copymode = 1; + + // Initialize the Exp6 parameter data for both the local + // and ghost atoms. Make the parameter data persistent + // and exchange like any other atom property later. + + { + const int np_total = nlocal + atom->nghost; + + PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total); + PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total); + PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total); + PairExp6ParamData.fraction1 = typename AT::t_float_1d("PairExp6ParamData.fraction1" ,np_total); + PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total); + PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total); + PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total); + PairExp6ParamData.fraction2 = typename AT::t_float_1d("PairExp6ParamData.fraction2" ,np_total); + PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total); + PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total); + PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total); + PairExp6ParamData.fractionOld1 = typename AT::t_float_1d("PairExp6ParamData.fractionOld1",np_total); + PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total); + PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); + PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); + PairExp6ParamData.fractionOld2 = typename AT::t_float_1d("PairExp6ParamData.fractionOld2",np_total); + + Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); + } + + int inum = list->inum; + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + + // loop over neighbors of my atoms + + EV_FLOAT ev; + + if (evflag) { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + + if (eflag_global) eng_vdwl += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + copymode = 0; +} + +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxgetParamsEXP6, const int &i) const { + getParamsEXP6 (i, PairExp6ParamData.epsilon1[i], + PairExp6ParamData.alpha1[i], + PairExp6ParamData.rm1[i], + PairExp6ParamData.fraction1[i], + PairExp6ParamData.epsilon2[i], + PairExp6ParamData.alpha2[i], + PairExp6ParamData.rm2[i], + PairExp6ParamData.fraction2[i], + PairExp6ParamData.epsilonOld1[i], + PairExp6ParamData.alphaOld1[i], + PairExp6ParamData.rmOld1[i], + PairExp6ParamData.fractionOld1[i], + PairExp6ParamData.epsilonOld2[i], + PairExp6ParamData.alphaOld2[i], + PairExp6ParamData.rmOld2[i], + PairExp6ParamData.fractionOld2[i]); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii, EV_FLOAT& ev) const { + int i,j,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; + double rsq,r2inv,r6inv,forceExp6,factor_lj; + double rCut,rCutInv,rCut2inv,rCut6inv,rCutExp,urc,durc; + double rm2ij,rm6ij; + double r,rexp; + + double alphaOld12_ij, rmOld12_ij, epsilonOld12_ij; + double alphaOld21_ij, rmOld21_ij, epsilonOld21_ij; + double alpha12_ij, rm12_ij, epsilon12_ij; + double alpha21_ij, rm21_ij, epsilon21_ij; + double rminv, buck1, buck2; + double epsilonOld1_i,alphaOld1_i,rmOld1_i; + double epsilonOld1_j,alphaOld1_j,rmOld1_j; + double epsilonOld2_i,alphaOld2_i,rmOld2_i; + double epsilonOld2_j,alphaOld2_j,rmOld2_j; + double epsilon1_i,alpha1_i,rm1_i; + double epsilon1_j,alpha1_j,rm1_j; + double epsilon2_i,alpha2_i,rm2_i; + double epsilon2_j,alpha2_j,rm2_j; + double evdwlOldEXP6_12, evdwlOldEXP6_21, fpairOldEXP6_12, fpairOldEXP6_21; + double evdwlEXP6_12, evdwlEXP6_21; + double fractionOld1_i, fractionOld1_j; + double fractionOld2_i, fractionOld2_j; + double fraction1_i, fraction1_j; + double fraction2_i, fraction2_j; + + const int nRep = 12; + const double shift = 1.05; + double rin1, aRep, uin1, win1, uin1rep, rin1exp, rin6, rin6inv; + + evdwlOld = 0.0; + evdwl = 0.0; + + i = d_ilist[ii]; + xtmp = x(i,0); + ytmp = x(i,1); + ztmp = x(i,2); + itype = type[i]; + jnum = d_numneigh[i]; + + { + epsilon1_i = PairExp6ParamData.epsilon1[i]; + alpha1_i = PairExp6ParamData.alpha1[i]; + rm1_i = PairExp6ParamData.rm1[i]; + fraction1_i = PairExp6ParamData.fraction1[i]; + epsilon2_i = PairExp6ParamData.epsilon2[i]; + alpha2_i = PairExp6ParamData.alpha2[i]; + rm2_i = PairExp6ParamData.rm2[i]; + fraction2_i = PairExp6ParamData.fraction2[i]; + epsilonOld1_i = PairExp6ParamData.epsilonOld1[i]; + alphaOld1_i = PairExp6ParamData.alphaOld1[i]; + rmOld1_i = PairExp6ParamData.rmOld1[i]; + fractionOld1_i = PairExp6ParamData.fractionOld1[i]; + epsilonOld2_i = PairExp6ParamData.epsilonOld2[i]; + alphaOld2_i = PairExp6ParamData.alphaOld2[i]; + rmOld2_i = PairExp6ParamData.rmOld2[i]; + fractionOld2_i = PairExp6ParamData.fractionOld2[i]; + } + + for (jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i,jj); + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x(j,0); + dely = ytmp - x(j,1); + delz = ztmp - x(j,2); + + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + + r = sqrt(rsq); + rCut2inv = 1.0/cutsq[itype][jtype]; + rCut6inv = rCut2inv*rCut2inv*rCut2inv; + rCut = sqrt(cutsq[itype][jtype]); + rCutInv = 1.0/rCut; + + // + // A. Compute the exp-6 potential + // + + // A1. Get alpha, epsilon and rm for particle j + + { + epsilon1_j = PairExp6ParamData.epsilon1[j]; + alpha1_j = PairExp6ParamData.alpha1[j]; + rm1_j = PairExp6ParamData.rm1[j]; + fraction1_j = PairExp6ParamData.fraction1[j]; + epsilon2_j = PairExp6ParamData.epsilon2[j]; + alpha2_j = PairExp6ParamData.alpha2[j]; + rm2_j = PairExp6ParamData.rm2[j]; + fraction2_j = PairExp6ParamData.fraction2[j]; + epsilonOld1_j = PairExp6ParamData.epsilonOld1[j]; + alphaOld1_j = PairExp6ParamData.alphaOld1[j]; + rmOld1_j = PairExp6ParamData.rmOld1[j]; + fractionOld1_j = PairExp6ParamData.fractionOld1[j]; + epsilonOld2_j = PairExp6ParamData.epsilonOld2[j]; + alphaOld2_j = PairExp6ParamData.alphaOld2[j]; + rmOld2_j = PairExp6ParamData.rmOld2[j]; + fractionOld2_j = PairExp6ParamData.fractionOld2[j]; + } + + // A2. Apply Lorentz-Berthelot mixing rules for the i-j pair + alphaOld12_ij = sqrt(alphaOld1_i*alphaOld2_j); + rmOld12_ij = 0.5*(rmOld1_i + rmOld2_j); + epsilonOld12_ij = sqrt(epsilonOld1_i*epsilonOld2_j); + alphaOld21_ij = sqrt(alphaOld2_i*alphaOld1_j); + rmOld21_ij = 0.5*(rmOld2_i + rmOld1_j); + epsilonOld21_ij = sqrt(epsilonOld2_i*epsilonOld1_j); + + alpha12_ij = sqrt(alpha1_i*alpha2_j); + rm12_ij = 0.5*(rm1_i + rm2_j); + epsilon12_ij = sqrt(epsilon1_i*epsilon2_j); + alpha21_ij = sqrt(alpha2_i*alpha1_j); + rm21_ij = 0.5*(rm2_i + rm1_j); + epsilon21_ij = sqrt(epsilon2_i*epsilon1_j); + + if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0){ + if(alphaOld21_ij == 6.0 || alphaOld12_ij == 6.0) + error->all(FLERR,"alpha_ij is 6.0 in pair exp6"); + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rmOld12_ij; + buck1 = epsilonOld12_ij / (alphaOld12_ij - 6.0); + rexp = expValue(alphaOld12_ij*(1.0-r*rminv)); + rm2ij = rmOld12_ij*rmOld12_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alphaOld12_ij*(1.0-rCut*rminv)); + buck2 = 6.0*alphaOld12_ij; + urc = buck1*(6.0*rCutExp - alphaOld12_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rmOld12_ij*func_rin(alphaOld12_ij); + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alphaOld12_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alphaOld12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = -buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc; + + aRep = -1.0*win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + forceExp6 = -double(nRep)*aRep/powint(r,nRep); + fpairOldEXP6_12 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc; + fpairOldEXP6_12 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_12 = buck1*(6.0*rexp - alphaOld12_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rmOld21_ij; + buck1 = epsilonOld21_ij / (alphaOld21_ij - 6.0); + buck2 = 6.0*alphaOld21_ij; + rexp = expValue(alphaOld21_ij*(1.0-r*rminv)); + rm2ij = rmOld21_ij*rmOld21_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alphaOld21_ij*(1.0-rCut*rminv)); + buck2 = 6.0*alphaOld21_ij; + urc = buck1*(6.0*rCutExp - alphaOld21_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rmOld21_ij*func_rin(alphaOld21_ij); + + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alphaOld21_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alphaOld21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = -buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc; + + aRep = -1.0*win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + forceExp6 = -double(nRep)*aRep/powint(r,nRep); + fpairOldEXP6_21 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc; + fpairOldEXP6_21 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_21 = buck1*(6.0*rexp - alphaOld21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + if (isite1 == isite2) + evdwlOld = sqrt(fractionOld1_i*fractionOld2_j)*evdwlOldEXP6_12; + else + evdwlOld = sqrt(fractionOld1_i*fractionOld2_j)*evdwlOldEXP6_12 + sqrt(fractionOld2_i*fractionOld1_j)*evdwlOldEXP6_21; + + evdwlOld *= factor_lj; + + uCG[i] += 0.5*evdwlOld; + if (newton_pair || j < nlocal) + uCG[j] += 0.5*evdwlOld; + } + + if(rm12_ij!=0.0 && rm21_ij!=0.0){ + if(alpha21_ij == 6.0 || alpha12_ij == 6.0) + error->all(FLERR,"alpha_ij is 6.0 in pair exp6"); + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rm12_ij; + buck1 = epsilon12_ij / (alpha12_ij - 6.0); + buck2 = 6.0*alpha12_ij; + rexp = expValue(alpha12_ij*(1.0-r*rminv)); + rm2ij = rm12_ij*rm12_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alpha12_ij*(1.0-rCut*rminv)); + urc = buck1*(6.0*rCutExp - alpha12_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rm12_ij*func_rin(alpha12_ij); + + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alpha12_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alpha12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = -buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc; + + aRep = -1.0*win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + evdwlEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + evdwlEXP6_12 = buck1*(6.0*rexp - alpha12_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + rminv = 1.0/rm21_ij; + buck1 = epsilon21_ij / (alpha21_ij - 6.0); + buck2 = 6.0*alpha21_ij; + rexp = expValue(alpha21_ij*(1.0-r*rminv)); + rm2ij = rm21_ij*rm21_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alpha21_ij*(1.0-rCut*rminv)); + urc = buck1*(6.0*rCutExp - alpha21_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rm21_ij*func_rin(alpha21_ij); + + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alpha21_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alpha21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = -buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc; + + aRep = -1.0*win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + evdwlEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + // + // Apply Mixing Rule to get the overall force for the CG pair + // + if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12; + else fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12 + sqrt(fractionOld2_i*fractionOld1_j)*fpairOldEXP6_21; + + f(i,0) += delx*fpair; + f(i,1) += dely*fpair; + f(i,2) += delz*fpair; + if (newton_pair || j < nlocal) { + f(j,0) -= delx*fpair; + f(j,1) -= dely*fpair; + f(j,2) -= delz*fpair; + } + + if (isite1 == isite2) evdwl = sqrt(fraction1_i*fraction2_j)*evdwlEXP6_12; + else evdwl = sqrt(fraction1_i*fraction2_j)*evdwlEXP6_12 + sqrt(fraction2_i*fraction1_j)*evdwlEXP6_21; + evdwl *= factor_lj; + + uCGnew[i] += 0.5*evdwl; + if (newton_pair || j < nlocal) + uCGnew[j] += 0.5*evdwl; + evdwl = evdwlOld; + //if (vflag_either || eflag_atom) + if (EVFLAG) this->template ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + } + } + } +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairExp6rxCompute(), ii, ev); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +template +void PairExp6rxKokkos::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + d_cutsq = k_cutsq.template view(); + + memory->create(cut,n+1,n+1,"pair:cut_lj"); +} + +/* ---------------------------------------------------------------------- */ + +template +void PairExp6rxKokkos::read_file(char *file) +{ + int params_per_line = 5; + char **words = new char*[params_per_line+1]; + + memory->sfree(params); + params = NULL; + nparams = maxparam = 0; + + // open file on proc 0 + + FILE *fp; + fp = NULL; + if (comm->me == 0) { + fp = force->open_potential(file); + if (fp == NULL) { + char str[128]; + sprintf(str,"Cannot open exp6/rx potential file %s",file); + error->one(FLERR,str); + } + } + + // read each set of params from potential file + // one set of params can span multiple lines + + int n,nwords,ispecies; + char line[MAXLINE],*ptr; + int eof = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + if (nwords == 0) continue; + + // concatenate additional lines until have params_per_line words + + while (nwords < params_per_line) { + n = strlen(line); + if (comm->me == 0) { + ptr = fgets(&line[n],MAXLINE-n,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + } + + if (nwords != params_per_line) + error->all(FLERR,"Incorrect format in exp6/rx potential file"); + + // words = ptrs to all words in line + + nwords = 0; + words[nwords++] = strtok(line," \t\n\r\f"); + while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; + + for (ispecies = 0; ispecies < nspecies; ispecies++) + if (strcmp(words[0],&atom->dname[ispecies][0]) == 0) break; + if (ispecies == nspecies) continue; + + // load up parameter settings and error check their values + + if (nparams == maxparam) { + maxparam += DELTA; + memory->grow_kokkos(k_params,params,maxparam, + "pair:params"); + } + + params[nparams].ispecies = ispecies; + + n = strlen(&atom->dname[ispecies][0]) + 1; + params[nparams].name = new char[n]; + strcpy(params[nparams].name,&atom->dname[ispecies][0]); + + n = strlen(words[1]) + 1; + params[nparams].potential = new char[n]; + strcpy(params[nparams].potential,words[1]); + if (strcmp(params[nparams].potential,"exp6") == 0){ + params[nparams].alpha = atof(words[2]); + params[nparams].epsilon = atof(words[3]); + params[nparams].rm = atof(words[4]); + if (params[nparams].epsilon <= 0.0 || params[nparams].rm <= 0.0 || + params[nparams].alpha < 0.0) + error->all(FLERR,"Illegal exp6/rx parameters. Rm and Epsilon must be greater than zero. Alpha cannot be negative."); + } else { + error->all(FLERR,"Illegal exp6/rx parameters. Interaction potential does not exist."); + } + nparams++; + } + + delete [] words; + + k_params.template modify(); + k_params.template sync(); + d_params = k_params.template view(); +} + +/* ---------------------------------------------------------------------- */ + +template +void PairExp6rxKokkos::setup() +{ + int i,j,n; + + // set mol2param for all combinations + // must be a single exact match to lines read from file + + memory->destroy_kokkos(k_mol2param,mol2param); + memory->create_kokkos(k_mol2param,mol2param,nspecies,"pair:mol2param"); + + for (i = 0; i < nspecies; i++) { + n = -1; + for (j = 0; j < nparams; j++) { + if (i == params[j].ispecies) { + if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); + n = j; + } + } + mol2param[i] = n; + } + + k_mol2param.template modify(); + k_mol2param.template sync(); + d_mol2param = k_mol2param.template view(); + + neighflag = lmp->kokkos->neighflag; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm1, double &fraction1,double &epsilon2,double &alpha2,double &rm2,double &fraction2,double &epsilon1_old,double &alpha1_old,double &rm1_old, double &fraction1_old,double &epsilon2_old,double &alpha2_old,double &rm2_old,double &fraction2_old) const +{ + int iparam, jparam; + double rmi, rmj, rmij, rm3ij; + double epsiloni, epsilonj, epsilonij; + double alphai, alphaj, alphaij; + double epsilon_old, rm3_old, alpha_old; + double epsilon, rm3, alpha; + double fractionOFA, fractionOFA_old; + double nTotalOFA, nTotalOFA_old; + double nTotal, nTotal_old; + double xMolei, xMolej, xMolei_old, xMolej_old; + + rm3 = 0.0; + epsilon = 0.0; + alpha = 0.0; + epsilon_old = 0.0; + rm3_old = 0.0; + alpha_old = 0.0; + fractionOFA = 0.0; + fractionOFA_old = 0.0; + nTotalOFA = 0.0; + nTotalOFA_old = 0.0; + nTotal = 0.0; + nTotal_old = 0.0; + + // Compute the total number of molecules in the old and new CG particle as well as the total number of molecules in the fluid portion of the old and new CG particle + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + nTotal += dvector(ispecies,id); + nTotal_old += dvector(ispecies+nspecies,id); + + iparam = mol2param[ispecies]; + + if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; + if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { + if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue; + nTotalOFA_old += dvector(ispecies+nspecies,id); + nTotalOFA += dvector(ispecies,id); + } + } + if(nTotal < 1e-8 || nTotal_old < 1e-8) + error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + + // Compute the mole fraction of molecules within the fluid portion of the particle (One Fluid Approximation) + fractionOFA_old = nTotalOFA_old / nTotal_old; + fractionOFA = nTotalOFA / nTotal; + + for (int ispecies = 0; ispecies < nspecies; ispecies++) { + iparam = mol2param[ispecies]; + if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; + + // If Site1 matches a pure species, then grab the parameters + if (isite1 == d_params[iparam].ispecies){ + rm1_old = d_params[iparam].rm; + rm1 = d_params[iparam].rm; + epsilon1_old = d_params[iparam].epsilon; + epsilon1 = d_params[iparam].epsilon; + alpha1_old = d_params[iparam].alpha; + alpha1 = d_params[iparam].alpha; + + // Compute the mole fraction of Site1 + fraction1_old = dvector(ispecies+nspecies,id)/nTotal_old; + fraction1 = dvector(ispecies,id)/nTotal; + } + + // If Site2 matches a pure species, then grab the parameters + if (isite2 == d_params[iparam].ispecies){ + rm2_old = d_params[iparam].rm; + rm2 = d_params[iparam].rm; + epsilon2_old = d_params[iparam].epsilon; + epsilon2 = d_params[iparam].epsilon; + alpha2_old = d_params[iparam].alpha; + alpha2 = d_params[iparam].alpha; + + // Compute the mole fraction of Site2 + fraction2_old = dvector(ispecies+nspecies,id)/nTotal_old; + fraction2 = dvector(ispecies,id)/nTotal; + } + + // If Site1 or Site2 matches is a fluid, then compute the paramters + if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { + if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue; + rmi = d_params[iparam].rm; + epsiloni = d_params[iparam].epsilon; + alphai = d_params[iparam].alpha; + xMolei = dvector(ispecies,id)/nTotalOFA; + xMolei_old = dvector(ispecies+nspecies,id)/nTotalOFA_old; + + for (int jspecies = 0; jspecies < nspecies; jspecies++) { + jparam = mol2param[jspecies]; + if (jparam < 0 || d_params[jparam].potentialType != exp6PotentialType ) continue; + if (isite1 == d_params[jparam].ispecies || isite2 == d_params[jparam].ispecies) continue; + rmj = d_params[jparam].rm; + epsilonj = d_params[jparam].epsilon; + alphaj = d_params[jparam].alpha; + xMolej = dvector(jspecies,id)/nTotalOFA; + xMolej_old = dvector(jspecies+nspecies,id)/nTotalOFA_old; + + rmij = (rmi+rmj)/2.0; + rm3ij = rmij*rmij*rmij; + epsilonij = sqrt(epsiloni*epsilonj); + alphaij = sqrt(alphai*alphaj); + + if(fractionOFA_old > 0.0){ + rm3_old += xMolei_old*xMolej_old*rm3ij; + epsilon_old += xMolei_old*xMolej_old*rm3ij*epsilonij; + alpha_old += xMolei_old*xMolej_old*rm3ij*epsilonij*alphaij; + } + if(fractionOFA > 0.0){ + rm3 += xMolei*xMolej*rm3ij; + epsilon += xMolei*xMolej*rm3ij*epsilonij; + alpha += xMolei*xMolej*rm3ij*epsilonij*alphaij; + } + } + } + } + + if (isOneFluidApprox(isite1)){ + rm1 = cbrt(rm3); + if(rm1 < 1e-16) { + rm1 = 0.0; + epsilon1 = 0.0; + alpha1 = 0.0; + } else { + epsilon1 = epsilon / rm3; + alpha1 = alpha / epsilon1 / rm3; + } + + fraction1 = fractionOFA; + + rm1_old = cbrt(rm3_old); + if(rm1_old < 1e-16) { + rm1_old = 0.0; + epsilon1_old = 0.0; + alpha1_old = 0.0; + } else { + epsilon1_old = epsilon_old / rm3_old; + alpha1_old = alpha_old / epsilon1_old / rm3_old; + } + fraction1_old = fractionOFA_old; + + // Fuchslin-Like Exp-6 Scaling + double powfuch = 0.0; + if(fuchslinEpsilon < 0.0){ + powfuch = pow(nTotalOFA,-fuchslinEpsilon); + if(powfuch<1e-15) epsilon1 = 0.0; + else epsilon1 *= 1.0/powfuch; + + powfuch = pow(nTotalOFA_old,-fuchslinEpsilon); + if(powfuch<1e-15) epsilon1_old = 0.0; + else epsilon1_old *= 1.0/powfuch; + + } else { + epsilon1 *= pow(nTotalOFA,fuchslinEpsilon); + epsilon1_old *= pow(nTotalOFA_old,fuchslinEpsilon); + } + + if(fuchslinR < 0.0){ + powfuch = pow(nTotalOFA,-fuchslinR); + if(powfuch<1e-15) rm1 = 0.0; + else rm1 *= 1.0/powfuch; + + powfuch = pow(nTotalOFA_old,-fuchslinR); + if(powfuch<1e-15) rm1_old = 0.0; + else rm1_old *= 1.0/powfuch; + + } else { + rm1 *= pow(nTotalOFA,fuchslinR); + rm1_old *= pow(nTotalOFA_old,fuchslinR); + } + } + + if (isOneFluidApprox(isite2)){ + rm2 = cbrt(rm3); + if(rm2 < 1e-16) { + rm2 = 0.0; + epsilon2 = 0.0; + alpha2 = 0.0; + } else { + epsilon2 = epsilon / rm3; + alpha2 = alpha / epsilon2 / rm3; + } + fraction2 = fractionOFA; + + rm2_old = cbrt(rm3_old); + if(rm2_old < 1e-16) { + rm2_old = 0.0; + epsilon2_old = 0.0; + alpha2_old = 0.0; + } else { + epsilon2_old = epsilon_old / rm3_old; + alpha2_old = alpha_old / epsilon2_old / rm3_old; + } + fraction2_old = fractionOFA_old; + + // Fuchslin-Like Exp-6 Scaling + double powfuch = 0.0; + if(fuchslinEpsilon < 0.0){ + powfuch = pow(nTotalOFA,-fuchslinEpsilon); + if(powfuch<1e-15) epsilon2 = 0.0; + else epsilon2 *= 1.0/powfuch; + + powfuch = pow(nTotalOFA_old,-fuchslinEpsilon); + if(powfuch<1e-15) epsilon2_old = 0.0; + else epsilon2_old *= 1.0/powfuch; + + } else { + epsilon2 *= pow(nTotalOFA,fuchslinEpsilon); + epsilon2_old *= pow(nTotalOFA_old,fuchslinEpsilon); + } + + if(fuchslinR < 0.0){ + powfuch = pow(nTotalOFA,-fuchslinR); + if(powfuch<1e-15) rm2 = 0.0; + else rm2 *= 1.0/powfuch; + + powfuch = pow(nTotalOFA_old,-fuchslinR); + if(powfuch<1e-15) rm2_old = 0.0; + else rm2_old *= 1.0/powfuch; + + } else { + rm2 *= pow(nTotalOFA,fuchslinR); + rm2_old *= pow(nTotalOFA_old,fuchslinR); + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +double PairExp6rxKokkos::func_rin(const double &alpha) const +{ + double function; + + const double a = 3.7682065; + const double b = -1.4308614; + + function = a+b*sqrt(alpha); + function = expValue(function); + + return function; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +double PairExp6rxKokkos::expValue(double value) const +{ + double returnValue; + if(value < DBL_MIN_EXP) returnValue = 0.0; + else returnValue = exp(value); + + return returnValue; +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const +{ + const int EFLAG = eflag; + const int VFLAG = vflag_either; + + // The eatom and vatom arrays are atomic for Half/Thread neighbor style + Kokkos::View::value> > v_eatom = k_eatom.view(); + Kokkos::View::value> > v_vatom = k_vatom.view(); + + if (EFLAG) { + if (eflag_atom) { + const E_FLOAT epairhalf = 0.5 * epair; + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf; + if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf; + } else { + v_eatom[i] += epairhalf; + } + } + } + + if (VFLAG) { + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + if (vflag_global) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + + if (vflag_atom) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + v_vatom(j,0) += 0.5*v0; + v_vatom(j,1) += 0.5*v1; + v_vatom(j,2) += 0.5*v2; + v_vatom(j,3) += 0.5*v3; + v_vatom(j,4) += 0.5*v4; + v_vatom(j,5) += 0.5*v5; + } + } else { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +int PairExp6rxKokkos::sbmask(const int& j) const { + return j >> SBBITS & 3; +} + +namespace LAMMPS_NS { +template class PairExp6rxKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class PairExp6rxKokkos; +#endif +} \ No newline at end of file diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h new file mode 100644 index 0000000000..4ff055123c --- /dev/null +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -0,0 +1,204 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(exp6/rx/kk,PairExp6rxKokkos) +PairStyle(exp6/rx/kk/device,PairExp6rxKokkos) +PairStyle(exp6/rx/kk/host,PairExp6rxKokkos) + +#else + +#ifndef LMP_PAIR_EXP6_RX_KOKKOS_H +#define LMP_PAIR_EXP6_RX_KOKKOS_H + +#include "pair_exp6_rx.h" +#include "kokkos_type.h" +#include "pair_kokkos.h" + +namespace LAMMPS_NS { + +// Create a structure to hold the parameter data for all +// local and neighbor particles. Pack inside this struct +// to avoid any name clashes. + +template +struct PairExp6ParamDataTypeKokkos +{ + typedef ArrayTypes AT; + + int n; + typename AT::t_float_1d epsilon1, alpha1, rm1, fraction1, + epsilon2, alpha2, rm2, fraction2, + epsilonOld1, alphaOld1, rmOld1, fractionOld1, + epsilonOld2, alphaOld2, rmOld2, fractionOld2; + + // Default constructor -- nullify everything. + PairExp6ParamDataTypeKokkos(void) + : n(0) + {} +}; + +struct TagPairExp6rxgetParamsEXP6{}; + +template +struct TagPairExp6rxCompute{}; + +template +class PairExp6rxKokkos : public PairExp6rx { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef EV_FLOAT value_type; + + PairExp6rxKokkos(class LAMMPS *); + virtual ~PairExp6rxKokkos(); + virtual void compute(int, int); + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxCompute, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxCompute, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxgetParamsEXP6, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const; + + KOKKOS_INLINE_FUNCTION + int sbmask(const int& j) const; + + protected: + int eflag,vflag; + int nlocal,newton_pair,neighflag; + double special_coul[4]; + double special_lj[4]; + + typename AT::t_x_array_randomread x; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread type; + typename AT::t_efloat_1d uCG, uCGnew; + typename AT::t_float_2d dvector; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + DAT::t_efloat_1d d_eatom; + DAT::t_virial_array d_vatom; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist; + typename AT::t_int_1d_randomread d_numneigh; + + PairExp6ParamDataTypeKokkos PairExp6ParamData; + + void allocate(); + DAT::tdual_int_1d k_mol2param; // mapping from molecule to parameters + typename AT::t_int_1d_randomread d_mol2param; + + typedef Kokkos::DualView tdual_param_1d; + typedef typename tdual_param_1d::t_dev_const_randomread t_param_1d_randomread; + + tdual_param_1d k_params; // parameter set for an I-J-K interaction + t_param_1d_randomread d_params; // parameter set for an I-J-K interaction + + typename ArrayTypes::tdual_ffloat_2d k_cutsq; + typename ArrayTypes::t_ffloat_2d d_cutsq; + + void read_file(char *); + void setup(); + + KOKKOS_INLINE_FUNCTION + void getParamsEXP6(int, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &) const; + + KOKKOS_INLINE_FUNCTION + double func_rin(const double &) const; + + KOKKOS_INLINE_FUNCTION + double expValue(const double) const; + + friend void pair_virial_fdotr_compute(PairExp6rxKokkos*); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: alpha_ij is 6.0 in pair exp6 + +Self-explanatory + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: PairExp6rxKokkos requires a fix rx command + +The fix rx command must come before the pair style command in the input file + +E: There are no rx species specified + +There must be at least one species specified through the fix rx command + +E: Site1 name not recognized in pair coefficients + +The site1 keyword does not match the species keywords specified throug the fix rx command + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open exp6/rx potential file %s + +Self-explanatory + +E: Incorrect format in exp6/rx potential file + +Self-explanatory + +E: Illegal exp6/rx parameters. Rm and Epsilon must be greater than zero. Alpha cannot be negative. + +Self-explanatory + +E: Illegal exp6/rx parameters. Interaction potential does not exist. + +Self-explanatory + +E: Potential file has duplicate entry. + +Self-explanatory + +E: The number of molecules in CG particle is less than 1e-8. + +Self-explanatory. Check the species concentrations have been properly set +and check the reaction kinetic solver parameters in fix rx to more for +sufficient accuracy. + + +*/ diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 9af28026ae..2643c9ec04 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -77,6 +77,8 @@ PairExp6rx::PairExp6rx(LAMMPS *lmp) : Pair(lmp) PairExp6rx::~PairExp6rx() { + if (copymode) return; + for (int i=0; i < nparams; ++i) { delete[] params[i].name; delete[] params[i].potential; diff --git a/src/atom.h b/src/atom.h index 9abbb49569..de7cda06ac 100644 --- a/src/atom.h +++ b/src/atom.h @@ -255,8 +255,8 @@ class Atom : protected Pointers { void update_callback(int); int find_custom(const char *, int &); - int add_custom(const char *, int); - void remove_custom(int, int); + virtual int add_custom(const char *, int); + virtual void remove_custom(int, int); virtual void sync_modify(ExecutionSpace, unsigned int, unsigned int) {} -- GitLab From 6d94439cfe6f9f4cfd00a04b7e45d89693ffac46 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 28 Nov 2016 14:42:47 -0700 Subject: [PATCH 005/337] Integrating pair_dpd_fdt_energy_kokkos files --- src/KOKKOS/Install.sh | 2 ++ src/{USER-DPD => KOKKOS}/pair_dpd_fdt_energy_kokkos.cpp | 0 src/{USER-DPD => KOKKOS}/pair_dpd_fdt_energy_kokkos.h | 0 src/KOKKOS/pair_exp6_rx_kokkos.cpp | 4 ++++ 4 files changed, 6 insertions(+) rename src/{USER-DPD => KOKKOS}/pair_dpd_fdt_energy_kokkos.cpp (100%) rename src/{USER-DPD => KOKKOS}/pair_dpd_fdt_energy_kokkos.h (100%) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 14a8a951ee..7e46b52c2b 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -128,6 +128,8 @@ action pair_coul_long_kokkos.cpp pair_coul_long.cpp action pair_coul_long_kokkos.h pair_coul_long.h action pair_coul_wolf_kokkos.cpp action pair_coul_wolf_kokkos.h +action pair_dpd_fdt_energy_kokkos.cpp pair_dpd_fdt_energy.cpp +action pair_dpd_fdt_energy_kokkos.h pair_dpd_fdt_energy.h action pair_eam_kokkos.cpp pair_eam.cpp action pair_eam_kokkos.h pair_eam.h action pair_eam_alloy_kokkos.cpp pair_eam_alloy.cpp diff --git a/src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp similarity index 100% rename from src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp rename to src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp diff --git a/src/USER-DPD/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h similarity index 100% rename from src/USER-DPD/pair_dpd_fdt_energy_kokkos.h rename to src/KOKKOS/pair_dpd_fdt_energy_kokkos.h diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index aa37c8375d..754fa4667d 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -11,6 +11,10 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Stan Moore (Sandia) +------------------------------------------------------------------------- */ + #include #include #include -- GitLab From 6e6776f39635b1b69dab532bced2b0d95f150d62 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 30 Nov 2016 16:25:07 -0500 Subject: [PATCH 006/337] Finish moving/integrating atom_vec_dpd_kokkos into the Kokkos package --- src/KOKKOS/Install.sh | 2 + src/USER-DPD/atom_vec_dpd_kokkos.cpp | 1874 -------------------------- src/USER-DPD/atom_vec_dpd_kokkos.h | 135 -- 3 files changed, 2 insertions(+), 2009 deletions(-) delete mode 100644 src/USER-DPD/atom_vec_dpd_kokkos.cpp delete mode 100644 src/USER-DPD/atom_vec_dpd_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 7e46b52c2b..1381a1978c 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -47,6 +47,8 @@ action atom_vec_bond_kokkos.cpp atom_vec_bond.cpp action atom_vec_bond_kokkos.h atom_vec_bond.h action atom_vec_charge_kokkos.cpp action atom_vec_charge_kokkos.h +action atom_vec_dpd_kokkos.cpp atom_vec_dpd.cpp +action atom_vec_dpd_kokkos.h atom_vec_dpd.h action atom_vec_full_kokkos.cpp atom_vec_full.cpp action atom_vec_full_kokkos.h atom_vec_full.h action atom_vec_kokkos.cpp diff --git a/src/USER-DPD/atom_vec_dpd_kokkos.cpp b/src/USER-DPD/atom_vec_dpd_kokkos.cpp deleted file mode 100644 index c79559172f..0000000000 --- a/src/USER-DPD/atom_vec_dpd_kokkos.cpp +++ /dev/null @@ -1,1874 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include -#include "atom_vec_dpd_kokkos.h" -#include "atom_kokkos.h" -#include "comm_kokkos.h" -#include "domain.h" -#include "modify.h" -#include "fix.h" -#include "atom_masks.h" -#include "memory.h" -#include "error.h" - -using namespace LAMMPS_NS; - -#define DELTA 10000 - -/* ---------------------------------------------------------------------- */ - -AtomVecDPDKokkos::AtomVecDPDKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) -{ - molecular = 0; - mass_type = 1; - - comm_x_only = comm_f_only = 0; - size_forward = 7; - size_reverse = 3; - size_border = 12; - size_velocity = 3; - size_data_atom = 6; - size_data_vel = 4; - xcol_data = 4; - - atom->rho_flag = 1; - atom->dpd_flag = 1; - - k_count = DAT::tdual_int_1d("atom::k_count",1); - atomKK = (AtomKokkos *) atom; - commKK = (CommKokkos *) comm; -} - -/* ---------------------------------------------------------------------- - grow atom arrays - n = 0 grows arrays by DELTA - n > 0 allocates arrays to size n -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::grow(int n) -{ - if (n == 0) nmax += DELTA; - else nmax = n; - atomKK->nmax = nmax; - if (nmax < 0 || nmax > MAXSMALLINT) - error->one(FLERR,"Per-processor system is too big"); - - sync(Device,ALL_MASK); - modified(Device,ALL_MASK); - - memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); - memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); - memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); - memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); - - memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); - memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); - memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); - - - memory->grow_kokkos(atomKK->k_rho,atomKK->rho,nmax,"atom:rho"); - memory->grow_kokkos(atomKK->k_dpdTheta,atomKK->dpdTheta,nmax,"atom:dpdTheta"); - memory->grow_kokkos(atomKK->k_uCond,atomKK->uCond,nmax,"atom:uCond"); - memory->grow_kokkos(atomKK->k_uMech,atomKK->uMech,nmax,"atom:uMech"); - memory->grow_kokkos(atomKK->k_uChem,atomKK->uChem,nmax,"atom:uChem"); - memory->grow_kokkos(atomKK->k_uCG,atomKK->uCG,nmax,"atom:uCG"); - memory->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew"); - memory->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem"); - - grow_reset(); - sync(Host,ALL_MASK); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); -} - -/* ---------------------------------------------------------------------- - reset local array ptrs -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::grow_reset() -{ - tag = atomKK->tag; - d_tag = atomKK->k_tag.d_view; - h_tag = atomKK->k_tag.h_view; - - type = atomKK->type; - d_type = atomKK->k_type.d_view; - h_type = atomKK->k_type.h_view; - mask = atomKK->mask; - d_mask = atomKK->k_mask.d_view; - h_mask = atomKK->k_mask.h_view; - image = atomKK->image; - d_image = atomKK->k_image.d_view; - h_image = atomKK->k_image.h_view; - - x = atomKK->x; - d_x = atomKK->k_x.d_view; - h_x = atomKK->k_x.h_view; - v = atomKK->v; - d_v = atomKK->k_v.d_view; - h_v = atomKK->k_v.h_view; - f = atomKK->f; - d_f = atomKK->k_f.d_view; - h_f = atomKK->k_f.h_view; - - rho = atomKK->rho; - d_rho = atomKK->k_rho.d_view; - h_rho = atomKK->k_rho.h_view; - dpdTheta = atomKK->dpdTheta; - d_dpdTheta = atomKK->k_dpdTheta.d_view; - h_dpdTheta = atomKK->k_dpdTheta.h_view; - uCond = atomKK->uCond; - d_uCond = atomKK->k_uCond.d_view;; - h_uCond = atomKK->k_uCond.h_view; - uMech = atomKK->uMech; - d_uMech = atomKK->k_uMech.d_view;; - h_uMech = atomKK->k_uMech.h_view; - uChem = atomKK->uChem; - d_uChem = atomKK->k_uChem.d_view;; - h_uChem = atomKK->k_uChem.h_view; - uCG = atomKK->uCG; - d_uCG = atomKK->k_uCG.d_view;; - h_uCG = atomKK->k_uCG.h_view; - uCGnew = atomKK->uCGnew; - d_uCGnew = atomKK->k_uCGnew.d_view;; - h_uCGnew = atomKK->k_uCGnew.h_view; - duChem = atomKK->duChem; - d_duChem = atomKK->k_duChem.d_view;; - h_duChem = atomKK->k_duChem.h_view; -} - -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::copy(int i, int j, int delflag) -{ - h_tag[j] = h_tag[i]; - h_type[j] = h_type[i]; - mask[j] = mask[i]; - h_image[j] = h_image[i]; - h_x(j,0) = h_x(i,0); - h_x(j,1) = h_x(i,1); - h_x(j,2) = h_x(i,2); - h_v(j,0) = h_v(i,0); - h_v(j,1) = h_v(i,1); - h_v(j,2) = h_v(i,2); - h_dpdTheta[j] = h_dpdTheta[i]; - h_uCond[j] = h_uCond[i]; - h_uMech[j] = h_uMech[i]; - h_uChem[j] = h_uChem[i]; - h_uCG[j] = h_uCG[i]; - h_uCGnew[j] = h_uCGnew[i]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_PackComm { - typedef DeviceType device_type; - - typename ArrayTypes::t_x_array_randomread _x; - typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; - typename ArrayTypes::t_xfloat_2d_um _buf; - typename ArrayTypes::t_int_2d_const _list; - const int _iswap; - X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; - X_FLOAT _pbc[6]; - - AtomVecDPDKokkos_PackComm( - const typename DAT::tdual_x_array &x, - const typename DAT::tdual_efloat_1d &dpdTheta, - const typename DAT::tdual_efloat_1d &uCond, - const typename DAT::tdual_efloat_1d &uMech, - const typename DAT::tdual_efloat_1d &uChem, - const typename DAT::tdual_xfloat_2d &buf, - const typename DAT::tdual_int_2d &list, - const int & iswap, - const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, - const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): - _x(x.view()), - _dpdTheta(dpdTheta.view()), - _uCond(uCond.view()), - _uMech(uMech.view()), - _uChem(uChem.view()), - _list(list.view()),_iswap(iswap), - _xprd(xprd),_yprd(yprd),_zprd(zprd), - _xy(xy),_xz(xz),_yz(yz) { - const size_t maxsend = (buf.view().dimension_0()*buf.view().dimension_1())/3; - const size_t elements = 3; - buffer_view(_buf,buf,maxsend,elements); - _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; - _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; - }; - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - const int j = _list(_iswap,i); - if (PBC_FLAG == 0) { - _buf(i,0) = _x(j,0); - _buf(i,1) = _x(j,1); - _buf(i,2) = _x(j,2); - } else { - if (TRICLINIC == 0) { - _buf(i,0) = _x(j,0) + _pbc[0]*_xprd; - _buf(i,1) = _x(j,1) + _pbc[1]*_yprd; - _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; - } else { - _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; - _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; - _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; - } - } - _buf(i,3) = _dpdTheta(j); - _buf(i,4) = _uCond(j); - _buf(i,5) = _uMech(j); - _buf(i,6) = _uChem(j); - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_comm_kokkos(const int &n, - const DAT::tdual_int_2d &list, - const int & iswap, - const DAT::tdual_xfloat_2d &buf, - const int &pbc_flag, - const int* const pbc) -{ - // Check whether to always run forward communication on the host - // Choose correct forward PackComm kernel - - if(commKK->forward_comm_on_host) { - sync(Host,X_MASK); - if(pbc_flag) { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } else { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } - LMPHostType::fence(); - } else { - sync(Device,X_MASK); - if(pbc_flag) { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } else { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } - LMPDeviceType::fence(); - } - - return n*size_forward; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_PackCommSelf { - typedef DeviceType device_type; - - typename ArrayTypes::t_x_array_randomread _x; - typename ArrayTypes::t_x_array _xw; - typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; - int _nfirst; - typename ArrayTypes::t_int_2d_const _list; - const int _iswap; - X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; - X_FLOAT _pbc[6]; - - AtomVecDPDKokkos_PackCommSelf( - const typename DAT::tdual_x_array &x, - const typename DAT::tdual_efloat_1d &dpdTheta, - const typename DAT::tdual_efloat_1d &uCond, - const typename DAT::tdual_efloat_1d &uMech, - const typename DAT::tdual_efloat_1d &uChem, - const int &nfirst, - const typename DAT::tdual_int_2d &list, - const int & iswap, - const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, - const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): - _x(x.view()),_xw(x.view()), - _dpdTheta(dpdTheta.view()), - _uCond(uCond.view()), - _uMech(uMech.view()), - _uChem(uChem.view()), - _nfirst(nfirst),_list(list.view()),_iswap(iswap), - _xprd(xprd),_yprd(yprd),_zprd(zprd), - _xy(xy),_xz(xz),_yz(yz) { - _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; - _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; - }; - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - const int j = _list(_iswap,i); - if (PBC_FLAG == 0) { - _xw(i+_nfirst,0) = _x(j,0); - _xw(i+_nfirst,1) = _x(j,1); - _xw(i+_nfirst,2) = _x(j,2); - } else { - if (TRICLINIC == 0) { - _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd; - _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd; - _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd; - } else { - _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; - _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; - _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd; - } - } - _dpdTheta(i+_nfirst) = _dpdTheta(j); - _uCond(i+_nfirst) = _uCond(j); - _uMech(i+_nfirst) = _uMech(j); - _uChem(i+_nfirst) = _uChem(j); - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, - const int nfirst, const int &pbc_flag, const int* const pbc) { - if(commKK->forward_comm_on_host) { - sync(Host,X_MASK); - modified(Host,X_MASK); - if(pbc_flag) { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } else { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } - LMPHostType::fence(); - } else { - sync(Device,X_MASK); - modified(Device,X_MASK); - if(pbc_flag) { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } else { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } - LMPDeviceType::fence(); - } - return n*3; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_UnpackComm { - typedef DeviceType device_type; - - typename ArrayTypes::t_x_array _x; - typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; - typename ArrayTypes::t_xfloat_2d_const _buf; - int _first; - - AtomVecDPDKokkos_UnpackComm( - const typename DAT::tdual_x_array &x, - const typename DAT::tdual_efloat_1d &dpdTheta, - const typename DAT::tdual_efloat_1d &uCond, - const typename DAT::tdual_efloat_1d &uMech, - const typename DAT::tdual_efloat_1d &uChem, - const typename DAT::tdual_xfloat_2d &buf, - const int& first):_x(x.view()), - _dpdTheta(dpdTheta.view()), - _uCond(uCond.view()), - _uMech(uMech.view()), - _uChem(uChem.view()), - _buf(buf.view()), - _first(first) {}; - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - _x(i+_first,0) = _buf(i,0); - _x(i+_first,1) = _buf(i,1); - _x(i+_first,2) = _buf(i,2); - _dpdTheta(i+_first) = _buf(i,3); - _uCond(i+_first) = _buf(i,4); - _uMech(i+_first) = _buf(i,5); - _uChem(i+_first) = _buf(i,6); - } -}; - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_comm_kokkos(const int &n, const int &first, - const DAT::tdual_xfloat_2d &buf ) { - if(commKK->forward_comm_on_host) { - sync(Host,X_MASK); - modified(Host,X_MASK); - struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,first); - Kokkos::parallel_for(n,f); - LMPDeviceType::fence(); - } else { - sync(Device,X_MASK); - modified(Device,X_MASK); - struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,first); - Kokkos::parallel_for(n,f); - LMPDeviceType::fence(); - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = dpdTheta[j]; - buf[m++] = uCond[j]; - buf[m++] = uMech[j]; - buf[m++] = uChem[j]; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_comm_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - } - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_comm(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_dpdTheta[i] = buf[m++]; - h_uCond[i] = buf[m++]; - h_uMech[i] = buf[m++]; - h_uChem[i] = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - h_dpdTheta[i] = buf[m++]; - h_uCond[i] = buf[m++]; - h_uMech[i] = buf[m++]; - h_uChem[i] = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_reverse(int n, int first, double *buf) -{ - if(n > 0) - sync(Host,F_MASK); - - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - buf[m++] = h_f(i,0); - buf[m++] = h_f(i,1); - buf[m++] = h_f(i,2); - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_reverse(int n, int *list, double *buf) -{ - if(n > 0) { - sync(Host,F_MASK); - modified(Host,F_MASK); - } - - int m = 0; - for (int i = 0; i < n; i++) { - const int j = list[i]; - h_f(j,0) += buf[m++]; - h_f(j,1) += buf[m++]; - h_f(j,2) += buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_PackBorder { - typedef DeviceType device_type; - - typename ArrayTypes::t_xfloat_2d _buf; - const typename ArrayTypes::t_int_2d_const _list; - const int _iswap; - const typename ArrayTypes::t_x_array_randomread _x; - const typename ArrayTypes::t_tagint_1d _tag; - const typename ArrayTypes::t_int_1d _type; - const typename ArrayTypes::t_int_1d _mask; - typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; - X_FLOAT _dx,_dy,_dz; - - AtomVecDPDKokkos_PackBorder( - const typename ArrayTypes::t_xfloat_2d &buf, - const typename ArrayTypes::t_int_2d_const &list, - const int & iswap, - const typename ArrayTypes::t_x_array &x, - const typename ArrayTypes::t_tagint_1d &tag, - const typename ArrayTypes::t_int_1d &type, - const typename ArrayTypes::t_int_1d &mask, - const typename ArrayTypes::t_efloat_1d &dpdTheta, - const typename ArrayTypes::t_efloat_1d &uCond, - const typename ArrayTypes::t_efloat_1d &uMech, - const typename ArrayTypes::t_efloat_1d &uChem, - const typename ArrayTypes::t_efloat_1d &uCG, - const typename ArrayTypes::t_efloat_1d &uCGnew, - const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz): - _buf(buf),_list(list),_iswap(iswap), - _x(x),_tag(tag),_type(type),_mask(mask), - _dpdTheta(dpdTheta), - _uCond(uCond), - _uMech(uMech), - _uChem(uChem), - _uCG(uCGnew), - _uCGnew(uCGnew), - _dx(dx),_dy(dy),_dz(dz) {} - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - const int j = _list(_iswap,i); - if (PBC_FLAG == 0) { - _buf(i,0) = _x(j,0); - _buf(i,1) = _x(j,1); - _buf(i,2) = _x(j,2); - } else { - _buf(i,0) = _x(j,0) + _dx; - _buf(i,1) = _x(j,1) + _dy; - _buf(i,2) = _x(j,2) + _dz; - } - _buf(i,3) = _tag(j); - _buf(i,4) = _type(j); - _buf(i,5) = _mask(j); - _buf(i,6) = _dpdTheta(j); - _buf(i,7) = _uCond(j); - _buf(i,8) = _uMech(j); - _buf(i,9) = _uChem(j); - _buf(i,10) = _uCG(j); - _buf(i,11) = _uCGnew(j); - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space) -{ - X_FLOAT dx,dy,dz; - - if (pbc_flag != 0) { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if(space==Host) { - AtomVecDPDKokkos_PackBorder f( - buf.view(), k_sendlist.view(), - iswap,h_x,h_tag,h_type,h_mask, - h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, - dx,dy,dz); - Kokkos::parallel_for(n,f); - LMPHostType::fence(); - } else { - AtomVecDPDKokkos_PackBorder f( - buf.view(), k_sendlist.view(), - iswap,d_x,d_tag,d_type,d_mask, - d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, - dx,dy,dz); - Kokkos::parallel_for(n,f); - LMPDeviceType::fence(); - } - - } else { - dx = dy = dz = 0; - if(space==Host) { - AtomVecDPDKokkos_PackBorder f( - buf.view(), k_sendlist.view(), - iswap,h_x,h_tag,h_type,h_mask, - h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, - dx,dy,dz); - Kokkos::parallel_for(n,f); - LMPHostType::fence(); - } else { - AtomVecDPDKokkos_PackBorder f( - buf.view(), k_sendlist.view(), - iswap,d_x,d_tag,d_type,d_mask, - d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, - dx,dy,dz); - Kokkos::parallel_for(n,f); - LMPDeviceType::fence(); - } - } - return n*6; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - buf[m++] = h_uCG[j]; - buf[m++] = h_uCGnew[j]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_border_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - buf[m++] = h_uCG[j]; - buf[m++] = h_uCGnew[j]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_UnpackBorder { - typedef DeviceType device_type; - - const typename ArrayTypes::t_xfloat_2d_const _buf; - typename ArrayTypes::t_x_array _x; - typename ArrayTypes::t_tagint_1d _tag; - typename ArrayTypes::t_int_1d _type; - typename ArrayTypes::t_int_1d _mask; - typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; - int _first; - - - AtomVecDPDKokkos_UnpackBorder( - const typename ArrayTypes::t_xfloat_2d_const &buf, - typename ArrayTypes::t_x_array &x, - typename ArrayTypes::t_tagint_1d &tag, - typename ArrayTypes::t_int_1d &type, - typename ArrayTypes::t_int_1d &mask, - const typename ArrayTypes::t_efloat_1d &dpdTheta, - const typename ArrayTypes::t_efloat_1d &uCond, - const typename ArrayTypes::t_efloat_1d &uMech, - const typename ArrayTypes::t_efloat_1d &uChem, - const typename ArrayTypes::t_efloat_1d &uCG, - const typename ArrayTypes::t_efloat_1d &uCGnew, - const int& first): - _buf(buf),_x(x),_tag(tag),_type(type),_mask(mask), - _dpdTheta(dpdTheta), - _uCond(uCond), - _uMech(uMech), - _uChem(uChem), - _uCG(uCGnew), - _uCGnew(uCGnew), - _first(first) {}; - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - _x(i+_first,0) = _buf(i,0); - _x(i+_first,1) = _buf(i,1); - _x(i+_first,2) = _buf(i,2); - _tag(i+_first) = static_cast (_buf(i,3)); - _type(i+_first) = static_cast (_buf(i,4)); - _mask(i+_first) = static_cast (_buf(i,5)); - _dpdTheta(i+_first) = _buf(i,6); - _uCond(i+_first) = _buf(i,7); - _uMech(i+_first) = _buf(i,8); - _uChem(i+_first) = _buf(i,9); - _uCG(i+_first) = _buf(i,10); - _uCGnew(i+_first) = _buf(i,11); -// printf("%i %i %lf %lf %lf %i BORDER\n",_tag(i+_first),i+_first,_x(i+_first,0),_x(i+_first,1),_x(i+_first,2),_type(i+_first)); - } -}; - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first, - const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { - modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); - while (first+n >= nmax) grow(0); - modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); - if(space==Host) { - struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), - h_x,h_tag,h_type,h_mask, - h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, - first); - Kokkos::parallel_for(n,f); - LMPHostType::fence(); - } else { - struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), - d_x,d_tag,d_type,d_mask, - d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, - first); - Kokkos::parallel_for(n,f); - LMPDeviceType::fence(); - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - if (i == nmax) grow(0); - modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_dpdTheta(i) = buf[m++]; - h_uCond(i) = buf[m++]; - h_uMech(i) = buf[m++]; - h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - if (i == nmax) grow(0); - modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - h_dpdTheta(i) = buf[m++]; - h_uCond(i) = buf[m++]; - h_uMech(i) = buf[m++]; - h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_dpdTheta(i) = buf[m++]; - h_uCond(i) = buf[m++]; - h_uMech(i) = buf[m++]; - h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_border_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_dpdTheta(i) = buf[m++]; - h_uCond(i) = buf[m++]; - h_uMech(i) = buf[m++]; - h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_PackExchangeFunctor { - typedef DeviceType device_type; - typedef ArrayTypes AT; - typename AT::t_x_array_randomread _x; - typename AT::t_v_array_randomread _v; - typename AT::t_tagint_1d_randomread _tag; - typename AT::t_int_1d_randomread _type; - typename AT::t_int_1d_randomread _mask; - typename AT::t_imageint_1d_randomread _image; - typename AT::t_efloat_1d_randomread _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; - typename AT::t_x_array _xw; - typename AT::t_v_array _vw; - typename AT::t_tagint_1d _tagw; - typename AT::t_int_1d _typew; - typename AT::t_int_1d _maskw; - typename AT::t_imageint_1d _imagew; - typename AT::t_efloat_1d _dpdThetaw,_uCondw,_uMechw,_uChemw,_uCGw,_uCGneww; - - typename AT::t_xfloat_2d_um _buf; - typename AT::t_int_1d_const _sendlist; - typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; - - AtomVecDPDKokkos_PackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _dpdTheta(atom->k_dpdTheta.view()), - _uCond(atom->k_uCond.view()), - _uMech(atom->k_uMech.view()), - _uChem(atom->k_uChem.view()), - _uCG(atom->k_uCG.view()), - _uCGnew(atom->k_uCGnew.view()), - _xw(atom->k_x.view()), - _vw(atom->k_v.view()), - _tagw(atom->k_tag.view()), - _typew(atom->k_type.view()), - _maskw(atom->k_mask.view()), - _imagew(atom->k_image.view()), - _dpdThetaw(atom->k_dpdTheta.view()), - _uCondw(atom->k_uCond.view()), - _uMechw(atom->k_uMech.view()), - _uChemw(atom->k_uChem.view()), - _uCGw(atom->k_uCG.view()), - _uCGneww(atom->k_uCGnew.view()), - _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi){ - const size_t elements = 17; - const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements; - - buffer_view(_buf,buf,maxsendlist,elements); - } - - KOKKOS_INLINE_FUNCTION - void operator() (const int &mysend) const { - const int i = _sendlist(mysend); - _buf(mysend,0) = 17; - _buf(mysend,1) = _x(i,0); - _buf(mysend,2) = _x(i,1); - _buf(mysend,3) = _x(i,2); - _buf(mysend,4) = _v(i,0); - _buf(mysend,5) = _v(i,1); - _buf(mysend,6) = _v(i,2); - _buf(mysend,7) = _tag[i]; - _buf(mysend,8) = _type[i]; - _buf(mysend,9) = _mask[i]; - _buf(mysend,10) = _image[i]; - _buf(mysend,11) = _dpdTheta[i]; - _buf(mysend,12) = _uCond[i]; - _buf(mysend,13) = _uMech[i]; - _buf(mysend,14) = _uChem[i]; - _buf(mysend,15) = _uCG[i]; - _buf(mysend,16) = _uCGnew[i]; - const int j = _copylist(mysend); - - if(j>-1) { - _xw(i,0) = _x(j,0); - _xw(i,1) = _x(j,1); - _xw(i,2) = _x(j,2); - _vw(i,0) = _v(j,0); - _vw(i,1) = _v(j,1); - _vw(i,2) = _v(j,2); - _tagw[i] = _tag(j); - _typew[i] = _type(j); - _maskw[i] = _mask(j); - _imagew[i] = _image(j); - _dpdThetaw[i] = _dpdTheta(j); - _uCondw[i] = _uCond(j); - _uMechw[i] = _uMech(j); - _uChemw[i] = _uChem(j); - _uCGw[i] = _uCG(j); - _uCGneww[i] = _uCGnew(j); - } - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist,DAT::tdual_int_1d k_copylist,ExecutionSpace space,int dim,X_FLOAT lo,X_FLOAT hi ) -{ - if(nsend > (int) (k_buf.view().dimension_0()*k_buf.view().dimension_1())/17) { - int newsize = nsend*17/k_buf.view().dimension_1()+1; - k_buf.resize(newsize,k_buf.view().dimension_1()); - } - if(space == Host) { - AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); - Kokkos::parallel_for(nsend,f); - LMPHostType::fence(); - return nsend*17; - } else { - AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); - Kokkos::parallel_for(nsend,f); - LMPDeviceType::fence(); - return nsend*17; - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_exchange(int i, double *buf) -{ - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_dpdTheta[i]; - buf[m++] = h_uCond[i]; - buf[m++] = h_uMech[i]; - buf[m++] = h_uChem[i]; - buf[m++] = h_uCG[i]; - buf[m++] = h_uCGnew[i]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_UnpackExchangeFunctor { - typedef DeviceType device_type; - typedef ArrayTypes AT; - typename AT::t_x_array _x; - typename AT::t_v_array _v; - typename AT::t_tagint_1d _tag; - typename AT::t_int_1d _type; - typename AT::t_int_1d _mask; - typename AT::t_imageint_1d _image; - typename AT::t_efloat_1d _dpdTheta; - typename AT::t_efloat_1d _uCond; - typename AT::t_efloat_1d _uMech; - typename AT::t_efloat_1d _uChem; - typename AT::t_efloat_1d _uCG; - typename AT::t_efloat_1d _uCGnew; - - typename AT::t_xfloat_2d_um _buf; - typename AT::t_int_1d _nlocal; - int _dim; - X_FLOAT _lo,_hi; - - AtomVecDPDKokkos_UnpackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d nlocal, - int dim, X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _nlocal(nlocal.template view()),_dim(dim), - _lo(lo),_hi(hi){ - const size_t elements = 17; - const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements; - - buffer_view(_buf,buf,maxsendlist,elements); - } - - KOKKOS_INLINE_FUNCTION - void operator() (const int &myrecv) const { - X_FLOAT x = _buf(myrecv,_dim+1); - if (x >= _lo && x < _hi) { - int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); - _x(i,0) = _buf(myrecv,1); - _x(i,1) = _buf(myrecv,2); - _x(i,2) = _buf(myrecv,3); - _v(i,0) = _buf(myrecv,4); - _v(i,1) = _buf(myrecv,5); - _v(i,2) = _buf(myrecv,6); - _tag[i] = _buf(myrecv,7); - _type[i] = _buf(myrecv,8); - _mask[i] = _buf(myrecv,9); - _image[i] = _buf(myrecv,10); - _dpdTheta[i] = _buf(myrecv,11); - _uCond[i] = _buf(myrecv,12); - _uMech[i] = _buf(myrecv,13); - _uChem[i] = _buf(myrecv,14); - _uCG[i] = _buf(myrecv,15); - _uCGnew[i] = _buf(myrecv,16); - } - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) { - if(space == Host) { - k_count.h_view(0) = nlocal; - AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/17,f); - LMPHostType::fence(); - return k_count.h_view(0); - } else { - k_count.h_view(0) = nlocal; - k_count.modify(); - k_count.sync(); - AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/17,f); - LMPDeviceType::fence(); - k_count.modify(); - k_count.sync(); - - return k_count.h_view(0); - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_dpdTheta[nlocal] = buf[m++]; - h_uCond[nlocal] = buf[m++]; - h_uMech[nlocal] = buf[m++]; - h_uChem[nlocal] = buf[m++]; - h_uCG[nlocal] = buf[m++]; - h_uCGnew[nlocal] = buf[m++]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 15 * nlocal; // 11 + dpdTheta + uCond + uMech + uChem - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_restart(int i, double *buf) -{ - sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK ); - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = h_dpdTheta[i]; - buf[m++] = h_uCond[i]; - buf[m++] = h_uMech[i]; - buf[m++] = h_uChem[i]; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_restart(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK ); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_dpdTheta[nlocal] = buf[m++]; - h_uCond[nlocal] = buf[m++]; - h_uMech[nlocal] = buf[m++]; - h_uChem[nlocal] = buf[m++]; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (ubuf(buf[m++]).i) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - //if(nlocal>2) printf("typeA: %i %i\n",type[0],type[1]); - atomKK->modified(Host,ALL_MASK); - grow(0); - //if(nlocal>2) printf("typeB: %i %i\n",type[0],type[1]); - } - atomKK->modified(Host,ALL_MASK); - - tag[nlocal] = 0; - type[nlocal] = itype; - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - h_mask[nlocal] = 1; - h_image[nlocal] = ((tagint) IMGMAX << IMG2BITS) | - ((tagint) IMGMAX << IMGBITS) | IMGMAX; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - h_rho[nlocal] = 0.0; - h_dpdTheta[nlocal] = 0.0; - h_uCond[nlocal] = 0.0; - h_uMech[nlocal] = 0.0; - h_uChem[nlocal] = 0.0; - h_uCG[nlocal] = 0.0; - h_uCGnew[nlocal] = 0.0; - h_duChem[nlocal] = 0.0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, - char **values) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - h_tag[nlocal] = ATOTAGINT(values[0]); - h_type[nlocal] = atoi(values[1]); - if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - h_dpdTheta[nlocal] = atof(values[2]); - if (h_dpdTheta[nlocal] <= 0) - error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); - - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - - h_image[nlocal] = imagetmp; - - h_mask[nlocal] = 1; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - h_rho[nlocal] = 0.0; - h_uCond[nlocal] = 0.0; - h_uMech[nlocal] = 0.0; - h_uChem[nlocal] = 0.0; - h_uCG[nlocal] = 0.0; - h_uCGnew[nlocal] = 0.0; - - atomKK->modified(Host,ALL_MASK); - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) -{ - h_dpdTheta(nlocal) = atof(values[0]); - - return 1; -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::pack_data(double **buf) -{ - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = ubuf(h_tag(i)).d; - buf[i][1] = ubuf(h_type(i)).d; - buf[i][2] = h_dpdTheta(i); - buf[i][3] = h_x(i,0); - buf[i][4] = h_x(i,1); - buf[i][5] = h_x(i,2); - buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; - buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; - buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; - } -} - -/* ---------------------------------------------------------------------- - pack hybrid atom info for data file -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_data_hybrid(int i, double *buf) -{ - buf[0] = h_dpdTheta(i); - return 1; -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", - (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, - buf[i][2],buf[i][3],buf[i][4],buf[i][5], - (int) ubuf(buf[i][6]).i,(int) ubuf(buf[i][7]).i, - (int) ubuf(buf[i][8]).i); -} - -/* ---------------------------------------------------------------------- - write hybrid atom info to data file -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::write_data_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," %-1.16e",buf[0]); - return 1; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -bigint AtomVecDPDKokkos::memory_usage() -{ - bigint bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); - if (atom->memcheck("rho")) bytes += memory->usage(rho,nmax); - if (atom->memcheck("dpdTheta")) bytes += memory->usage(dpdTheta,nmax); - if (atom->memcheck("uCond")) bytes += memory->usage(uCond,nmax); - if (atom->memcheck("uMech")) bytes += memory->usage(uMech,nmax); - if (atom->memcheck("uChem")) bytes += memory->usage(uChem,nmax); - if (atom->memcheck("uCG")) bytes += memory->usage(uCG,nmax); - if (atom->memcheck("uCGnew")) bytes += memory->usage(uCGnew,nmax); - if (atom->memcheck("duChem")) bytes += memory->usage(duChem,nmax); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask) -{ - if (space == Device) { - if (mask & X_MASK) atomKK->k_x.sync(); - if (mask & V_MASK) atomKK->k_v.sync(); - if (mask & F_MASK) atomKK->k_f.sync(); - if (mask & TAG_MASK) atomKK->k_tag.sync(); - if (mask & TYPE_MASK) atomKK->k_type.sync(); - if (mask & MASK_MASK) atomKK->k_mask.sync(); - if (mask & IMAGE_MASK) atomKK->k_image.sync(); - } else { - if (mask & X_MASK) atomKK->k_x.sync(); - if (mask & V_MASK) atomKK->k_v.sync(); - if (mask & F_MASK) atomKK->k_f.sync(); - if (mask & TAG_MASK) atomKK->k_tag.sync(); - if (mask & TYPE_MASK) atomKK->k_type.sync(); - if (mask & MASK_MASK) atomKK->k_mask.sync(); - if (mask & IMAGE_MASK) atomKK->k_image.sync(); - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask) -{ - if (space == Device) { - if ((mask & X_MASK) && atomKK->k_x.need_sync()) - perform_async_copy(atomKK->k_x,space); - if ((mask & V_MASK) && atomKK->k_v.need_sync()) - perform_async_copy(atomKK->k_v,space); - if ((mask & F_MASK) && atomKK->k_f.need_sync()) - perform_async_copy(atomKK->k_f,space); - if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) - perform_async_copy(atomKK->k_tag,space); - if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) - perform_async_copy(atomKK->k_type,space); - if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) - perform_async_copy(atomKK->k_mask,space); - if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) - perform_async_copy(atomKK->k_image,space); - } else { - if ((mask & X_MASK) && atomKK->k_x.need_sync()) - perform_async_copy(atomKK->k_x,space); - if ((mask & V_MASK) && atomKK->k_v.need_sync()) - perform_async_copy(atomKK->k_v,space); - if ((mask & F_MASK) && atomKK->k_f.need_sync()) - perform_async_copy(atomKK->k_f,space); - if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) - perform_async_copy(atomKK->k_tag,space); - if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) - perform_async_copy(atomKK->k_type,space); - if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) - perform_async_copy(atomKK->k_mask,space); - if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) - perform_async_copy(atomKK->k_image,space); - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::modified(ExecutionSpace space, unsigned int mask) -{ - if (space == Device) { - if (mask & X_MASK) atomKK->k_x.modify(); - if (mask & V_MASK) atomKK->k_v.modify(); - if (mask & F_MASK) atomKK->k_f.modify(); - if (mask & TAG_MASK) atomKK->k_tag.modify(); - if (mask & TYPE_MASK) atomKK->k_type.modify(); - if (mask & MASK_MASK) atomKK->k_mask.modify(); - if (mask & IMAGE_MASK) atomKK->k_image.modify(); - } else { - if (mask & X_MASK) atomKK->k_x.modify(); - if (mask & V_MASK) atomKK->k_v.modify(); - if (mask & F_MASK) atomKK->k_f.modify(); - if (mask & TAG_MASK) atomKK->k_tag.modify(); - if (mask & TYPE_MASK) atomKK->k_type.modify(); - if (mask & MASK_MASK) atomKK->k_mask.modify(); - if (mask & IMAGE_MASK) atomKK->k_image.modify(); - } -} - diff --git a/src/USER-DPD/atom_vec_dpd_kokkos.h b/src/USER-DPD/atom_vec_dpd_kokkos.h deleted file mode 100644 index d108e58ae7..0000000000 --- a/src/USER-DPD/atom_vec_dpd_kokkos.h +++ /dev/null @@ -1,135 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef ATOM_CLASS - -AtomStyle(dpd/kk,AtomVecDPDKokkos) - -#else - -#ifndef LMP_ATOM_VEC_DPD_KOKKOS_H -#define LMP_ATOM_VEC_DPD_KOKKOS_H - -#include "atom_vec_kokkos.h" -#include "kokkos_type.h" - -namespace LAMMPS_NS { - -class AtomVecDPDKokkos : public AtomVecKokkos { - public: - AtomVecDPDKokkos(class LAMMPS *); - virtual ~AtomVecDPDKokkos() {} - void grow(int); - void copy(int, int, int); - int pack_comm(int, int *, double *, int, int *); - int pack_comm_vel(int, int *, double *, int, int *); - int pack_comm_hybrid(int, int *, double *); - void unpack_comm(int, int, double *); - void unpack_comm_vel(int, int, double *); - int unpack_comm_hybrid(int, int, double *); - int pack_reverse(int, int, double *); - void unpack_reverse(int, int *, double *); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - int pack_border_hybrid(int, int *, double *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int unpack_border_hybrid(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, tagint, char **); - int data_atom_hybrid(int, char **); - void pack_data(double **); - int pack_data_hybrid(int, double *); - void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); - bigint memory_usage(); - - void grow_reset(); - int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, - const int & iswap, - const DAT::tdual_xfloat_2d &buf, - const int &pbc_flag, const int pbc[]); - void unpack_comm_kokkos(const int &n, const int &nfirst, - const DAT::tdual_xfloat_2d &buf); - int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, - const int & iswap, const int nfirst, - const int &pbc_flag, const int pbc[]); - int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, - DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); - void unpack_border_kokkos(const int &n, const int &nfirst, - const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); - int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, - DAT::tdual_int_1d k_sendlist, - DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); - int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, - int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); - - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); - double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta; - double *duChem; - - protected: - DAT::t_efloat_1d d_uCond, d_uMech, d_uChem, d_uCG, d_uCGnew,d_rho,d_dpdTheta,d_duChem; - HAT::t_efloat_1d h_uCond, h_uMech, h_uChem, h_uCG, h_uCGnew,h_rho,h_dpdTheta,h_duChem; - - tagint *tag; - imageint *image; - int *type,*mask; - double **x,**v,**f; - - DAT::t_tagint_1d d_tag; - HAT::t_tagint_1d h_tag; - DAT::t_imageint_1d d_image; - HAT::t_imageint_1d h_image; - DAT::t_int_1d d_type, d_mask; - HAT::t_int_1d h_type, h_mask; - - DAT::t_x_array d_x; - DAT::t_v_array d_v; - DAT::t_f_array d_f; - HAT::t_x_array h_x; - HAT::t_v_array h_v; - HAT::t_f_array h_f; - - DAT::tdual_int_1d k_count; -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Per-processor system is too big - -The number of owned atoms plus ghost atoms on a single -processor must fit in 32-bit integer. - -E: Invalid atom type in Atoms section of data file - -Atom types must range from 1 to specified # of types. - -*/ -- GitLab From 1dbf6d443f45a96887c02999bec3832d3c534b61 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 13 Dec 2016 16:43:40 -0700 Subject: [PATCH 007/337] Adding Kokkos files --- src/Depend.sh | 4 + src/KOKKOS/Install.sh | 6 + src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 354 ++++++++++ src/KOKKOS/fix_eos_table_rx_kokkos.h | 152 +++++ src/KOKKOS/pair_exp6_rx_kokkos.cpp | 46 +- src/KOKKOS/pair_exp6_rx_kokkos.h | 9 +- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 791 +++++++++++++++++++++++ src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 215 ++++++ src/KOKKOS/pair_table_kokkos.cpp | 758 +--------------------- src/KOKKOS/pair_table_kokkos.h | 44 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 634 ++++++++++++++++++ src/KOKKOS/pair_table_rx_kokkos.h | 269 ++++++++ src/USER-DPD/pair_multi_lucy.h | 2 +- src/USER-DPD/pair_multi_lucy_rx.cpp | 6 +- src/USER-DPD/pair_multi_lucy_rx.h | 2 +- src/pair_table.h | 6 +- 16 files changed, 2493 insertions(+), 805 deletions(-) create mode 100644 src/KOKKOS/fix_eos_table_rx_kokkos.cpp create mode 100644 src/KOKKOS/fix_eos_table_rx_kokkos.h create mode 100644 src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp create mode 100644 src/KOKKOS/pair_multi_lucy_rx_kokkos.h create mode 100644 src/KOKKOS/pair_table_rx_kokkos.cpp create mode 100644 src/KOKKOS/pair_table_rx_kokkos.h diff --git a/src/Depend.sh b/src/Depend.sh index 44964d5182..51f83b2ea5 100644 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -113,6 +113,10 @@ if (test $1 = "USER-CG-CMM") then depend USER-OMP fi +if (test $1 = "USER-DPD") then + depend KOKKOS +fi + if (test $1 = "USER-FEP") then depend USER-OMP fi diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 1381a1978c..567e825642 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -73,6 +73,8 @@ action domain_kokkos.cpp action domain_kokkos.h action fix_deform_kokkos.cpp action fix_deform_kokkos.h +action fix_eos_table_rx_kokkos.cpp fix_eos_table_rx.cpp +action fix_eos_table_rx_kokkos.h fix_eos_table_rx.h action fix_langevin_kokkos.cpp action fix_langevin_kokkos.h action fix_nh_kokkos.cpp @@ -171,6 +173,8 @@ action pair_lj_gromacs_kokkos.cpp action pair_lj_gromacs_kokkos.h action pair_lj_sdk_kokkos.cpp pair_lj_sdk.cpp action pair_lj_sdk_kokkos.h pair_lj_sdk.h +action pair_multi_lucy_rx_kokkos.cpp pair_multi_lucy_rx.cpp +action pair_multi_lucy_rx_kokkos.h pair_multi_lucy_rx.h action pair_reax_c_kokkos.cpp pair_reax_c.cpp action pair_reax_c_kokkos.h pair_reax_c.h action pair_sw_kokkos.cpp pair_sw.cpp @@ -179,6 +183,8 @@ action pair_vashishta_kokkos.cpp pair_vashishta.cpp action pair_vashishta_kokkos.h pair_vashishta.h action pair_table_kokkos.cpp action pair_table_kokkos.h +action pair_table_rx_kokkos.cpp pair_table_rx.cpp +action pair_table_rx_kokkos.h pair_table_rx.h action pair_tersoff_kokkos.cpp pair_tersoff.cpp action pair_tersoff_kokkos.h pair_tersoff.h action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp new file mode 100644 index 0000000000..a1e0b1a07d --- /dev/null +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -0,0 +1,354 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Stan Moore (Sandia) +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_eos_table_rx_kokkos.h" +#include "atom_kokkos.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "comm.h" +#include +#include "modify.h" +#include "atom_masks.h" + +#define MAXLINE 1024 + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +template +FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char **arg) : + FixEOStableRX(lmp, narg, arg) +{ + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +FixEOStableRXKokkos::~FixEOStableRXKokkos() +{ + +} + +/* ---------------------------------------------------------------------- */ + +template +void FixEOStableRXKokkos::setup(int vflag) +{ + int nlocal = atom->nlocal; + mask = atomKK->k_mask.view(); + uCond = atomKK->k_uCond.view(); + uMech = atomKK->k_uMech.view(); + uChem = atomKK->k_uChem.view(); + dpdTheta= atomKK->k_dpdTheta.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + double duChem; + + for (int i = 0; i < nlocal; i++) // parallel_for + if (mask[i] & groupbit){ + duChem = uCG[i] - uCGnew[i]; + uChem[i] += duChem; + uCG[i] = 0.0; + uCGnew[i] = 0.0; + } + + // Communicate the updated momenta and velocities to all nodes + comm->forward_comm_fix(this); + + for (int i = 0; i < nlocal; i++) // parallel_for + if (mask[i] & groupbit) + temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixEOStableRXKokkos::init() +{ + int nlocal = atom->nlocal; + mask = atomKK->k_mask.view(); + uCond = atomKK->k_uCond.view(); + uMech = atomKK->k_uMech.view(); + uChem = atomKK->k_uChem.view(); + dpdTheta= atomKK->k_dpdTheta.view(); + double tmp; + + if(this->restart_reset){ + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if(dpdTheta[i] <= 0.0) + error->one(FLERR,"Internal temperature <= zero"); + energy_lookup(i,dpdTheta[i],tmp); + uCond[i] = tmp / 2.0; + uMech[i] = tmp / 2.0; + uChem[i] = 0.0; + } + } +} + + +/* ---------------------------------------------------------------------- */ + +template +void FixEOStableRXKokkos::post_integrate() +{ + int nlocal = atom->nlocal; + mask = atomKK->k_mask.view(); + uCond = atomKK->k_uCond.view(); + uMech = atomKK->k_uMech.view(); + uChem = atomKK->k_uChem.view(); + dpdTheta= atomKK->k_dpdTheta.view(); + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit){ + temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); + if(dpdTheta[i] <= 0.0) + error->one(FLERR,"Internal temperature <= zero"); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixEOStableRXKokkos::end_of_step() +{ + int nlocal = atom->nlocal; + mask = atomKK->k_mask.view(); + uCond = atomKK->k_uCond.view(); + uMech = atomKK->k_uMech.view(); + uChem = atomKK->k_uChem.view(); + dpdTheta= atomKK->k_dpdTheta.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + double duChem; + + // Communicate the ghost uCGnew + comm->reverse_comm_fix(this); + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit){ + duChem = uCG[i] - uCGnew[i]; + uChem[i] += duChem; + uCG[i] = 0.0; + uCGnew[i] = 0.0; + } + + // Communicate the updated momenta and velocities to all nodes + comm->forward_comm_fix(this); + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit){ + temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); + if(dpdTheta[i] <= 0.0) + error->one(FLERR,"Internal temperature <= zero"); + } +} + +/* ---------------------------------------------------------------------- + calculate potential ui at temperature thetai +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixEOStableRXKokkos::energy_lookup(int id, double thetai, double &ui) const +{ + int itable; + double fraction, uTmp, nTotal; + + ui = 0.0; + nTotal = 0.0; + for(int ispecies=0;ispecieslo); + thetai = MIN(thetai,tb->hi); + + if (tabstyle == LINEAR) { + itable = static_cast ((thetai - tb->lo) * tb->invdelta); + fraction = (thetai - tb->r[itable]) * tb->invdelta; + uTmp = tb->e[itable] + fraction*tb->de[itable]; + + uTmp += dHf[ispecies]; + // mol fraction form: + ui += atom->dvector[ispecies][id]*uTmp; + nTotal += atom->dvector[ispecies][id]; + } + } + ui = ui - double(nTotal+1.5)*force->boltz*thetai; +} + +/* ---------------------------------------------------------------------- + calculate temperature thetai at energy ui +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixEOStableRXKokkos::temperature_lookup(int id, double ui, double &thetai) const +{ + Table *tb = &tables[0]; + + int it; + double t1,t2,u1,u2,f1,f2; + double maxit = 100; + double temp; + double delta = 0.001; + + // Store the current thetai in t1 + t1 = MAX(thetai,tb->lo); + t1 = MIN(t1,tb->hi); + if(t1==tb->hi) delta = -delta; + + // Compute u1 at thetai + energy_lookup(id,t1,u1); + + // Compute f1 + f1 = u1 - ui; + + // Compute guess of t2 + t2 = (1.0 + delta)*t1; + + // Compute u2 at t2 + energy_lookup(id,t2,u2); + + // Compute f1 + f2 = u2 - ui; + + // Apply the Secant Method + for(it=0; itone(FLERR,"NaN detected in secant solver."); + temp = t1; + temp = MAX(temp,tb->lo); + temp = MIN(temp,tb->hi); + char str[256]; + sprintf(str,"Secant solver did not converge because table bounds were exceeded: it=%d id=%d ui=%lf thetai=%lf t1=%lf t2=%lf f1=%lf f2=%lf dpdTheta=%lf\n",it,id,ui,thetai,t1,t2,f1,f2,temp); + error->warning(FLERR,str); + break; + } + temp = t2 - f2*(t2-t1)/(f2-f1); + if(fabs(temp-t2) < 1e-6) break; + f1 = f2; + t1 = t2; + t2 = temp; + energy_lookup(id,t2,u2); + f2 = u2 - ui; + } + if(it==maxit){ + char str[256]; + sprintf(str,"Maxit exceeded in secant solver: id=%d ui=%lf thetai=%lf t1=%lf t2=%lf f1=%lf f2=%lf\n",id,ui,thetai,t1,t2,f1,f2); + if(isnan(f1) || isnan(f2) || isnan(ui) || isnan(thetai) || isnan(t1) || isnan(t2)) + error->one(FLERR,"NaN detected in secant solver."); + error->one(FLERR,str); + } + thetai = temp; +} + +/* ---------------------------------------------------------------------- */ + +template +int FixEOStableRXKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) +{ + int ii,jj,m; + uChem = atomKK->k_uChem.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + + m = 0; + for (ii = 0; ii < n; ii++) { + jj = list[ii]; + buf[m++] = uChem[jj]; + buf[m++] = uCG[jj]; + buf[m++] = uCGnew[jj]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixEOStableRXKokkos::unpack_forward_comm(int n, int first, double *buf) +{ + int ii,m,last; + uChem = atomKK->k_uChem.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + + m = 0; + last = first + n ; + for (ii = first; ii < last; ii++){ + uChem[ii] = buf[m++]; + uCG[ii] = buf[m++]; + uCGnew[ii] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +template +int FixEOStableRXKokkos::pack_reverse_comm(int n, int first, double *buf) +{ + int i,m,last; + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = uCG[i]; + buf[m++] = uCGnew[i]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixEOStableRXKokkos::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m; + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + + uCG[j] += buf[m++]; + uCGnew[j] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class FixEOStableRXKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class FixEOStableRXKokkos; +#endif +} diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h new file mode 100644 index 0000000000..9eccd67c54 --- /dev/null +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -0,0 +1,152 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(eos/table/rx/kk,FixEOStableRXKokkos) +FixStyle(eos/table/rx/kk/device,FixEOStableRXKokkos) +FixStyle(eos/table/rx/kk/host,FixEOStableRXKokkos) + +#else + +#ifndef LMP_FIX_EOS_TABLE_RX_KOKKOS_H +#define LMP_FIX_EOS_TABLE_RX_KOKKOS_H + +#include "fix_eos_table_rx.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +class FixEOStableRXKokkos : public FixEOStableRX { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef EV_FLOAT value_type; + + FixEOStableRXKokkos(class LAMMPS *, int, char **); + virtual ~FixEOStableRXKokkos(); + void setup(int); + void init(); + void post_integrate(); + void end_of_step(); + + KOKKOS_INLINE_FUNCTION + void energy_lookup(int, double, double &) const; + + KOKKOS_INLINE_FUNCTION + void temperature_lookup(int, double, double &) const; + + protected: + //struct Table { + // int ninput; + // double lo,hi; + // double *rfile,*efile; + // double *e2file; + // double delta,invdelta,deltasq6; + // double *r,*e,*de,*e2; + //}; + //Table *tables, *tables2; + + void allocate(); + + //double *dHf; + + typename AT::t_int_1d mask; + typename AT::t_efloat_1d uCond,uMech,uChem,uCG,uCGnew,rho,dpdTheta,duChem; + + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + int pack_forward_comm(int , int *, double *, int, int *); + void unpack_forward_comm(int , int , double *); + + //int *eosSpecies; + }; +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: FixEOStableRXKokkos requires a fix rx command. + +The fix rx command must come before the pair style command in the input file + +E: There are no rx species specified + +There must be at least one species specified through the fix rx command + +E: Invalid eos/table/rx length + +The eos/table/rx table must have more than one entry. + +E: eos/table/rx values are not increasing + +The equation-of-state must an increasing function + +E: Internal temperature <= zero. + +Self-explanatory. + +E: Cannot open eos table/rx potential file %s + +Self-explanatory. + +E: Incorrect format in eos table/rx file + +Self-explanatory. + +E: Cannot open file %s + +Self-explanatory. + +E: Did not find keyword in table file + +Self-explanatory. + +E: Illegal fix eos/table/rx command + +Incorrect number of arguments specified for the fix eos/table/rx command. + +E: Invalid keyword in fix eos/table/rx parameters + +Self-explanatory. + +E: The number of columns in fix eos/table/rx does not match the number of species. + +Self-explanatory. Check format for fix eos/table/rx file. + +E: fix eos/table/rx parameters did not set N + +The number of table entries was not set in the eos/table/rx file + +W: Secant solver did not converge because table bounds were exceeded + +The secant solver failed to converge, resulting in the lower or upper table bound temperature to be returned + +E: NaN detected in secant solver. + +Self-explanatory. + +E: Maxit exceeded in secant solver + +The maximum number of interations was exceeded in the secant solver + +*/ diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 754fa4667d..a7d5569537 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -31,6 +31,8 @@ #include "modify.h" #include "fix.h" #include +#include "atom_masks.h" +#include "neigh_request.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -50,7 +52,10 @@ using namespace MathSpecial; template PairExp6rxKokkos::PairExp6rxKokkos(LAMMPS *lmp) : PairExp6rx(lmp) { - + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; } /* ---------------------------------------------------------------------- */ @@ -63,6 +68,39 @@ PairExp6rxKokkos::~PairExp6rxKokkos() /* ---------------------------------------------------------------------- */ +template +void PairExp6rxKokkos::init_style() +{ + PairExp6rxKokkos::init_style(); + + // irequest = neigh request made by parent class + + neighflag = lmp->kokkos->neighflag; + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == FULL) { + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full_cluster = 0; + neighbor->requests[irequest]->ghost = 1; + } else if (neighflag == HALF || neighflag == HALFTHREAD) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + neighbor->requests[irequest]->full_cluster = 0; + neighbor->requests[irequest]->ghost = 1; + } else { + error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + } +} + +/* ---------------------------------------------------------------------- */ + template void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) { @@ -270,14 +308,14 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute KOKKOS_INLINE_FUNCTION @@ -73,9 +77,6 @@ class PairExp6rxKokkos : public PairExp6rx { KOKKOS_INLINE_FUNCTION void operator()(TagPairExp6rxCompute, const int&) const; - KOKKOS_INLINE_FUNCTION - void operator()(TagPairExp6rxgetParamsEXP6, const int&) const; - template KOKKOS_INLINE_FUNCTION void ev_tally(EV_FLOAT &ev, const int &i, const int &j, diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp new file mode 100644 index 0000000000..de70ae86f5 --- /dev/null +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -0,0 +1,791 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------------------------- + Contributing authors: + Stan Moore (Sandia) + + Please cite the related publications: + J.D. Moore, B.C. Barnes, S. Izvekov, M. Lisal, M.S. Sellers, D.E. Taylor & J.K. Brennan + "A coarse-grain force field for RDX: Density dependent and energy conserving" + The Journal of Chemical Physics, 2016, 144, 104501. +------------------------------------------------------------------------------------------- */ + +#include +#include +#include "math_const.h" +#include +#include +#include "pair_multi_lucy_rx_kokkos.h" +#include "atom_kokkos.h" +#include "force.h" +#include "comm.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" +#include "citeme.h" +#include "modify.h" +#include "fix.h" +#include "atom_masks.h" +#include "neigh_request.h" + +using namespace LAMMPS_NS; + +enum{NONE,RLINEAR,RSQ}; + +#define MAXLINE 1024 + +#define oneFluidParameter (-1) +#define isOneFluid(_site) ( (_site) == oneFluidParameter ) + +static const char cite_pair_multi_lucy_rx[] = + "pair_style multi/lucy/rx command:\n\n" + "@Article{Moore16,\n" + " author = {J.D. Moore, B.C. Barnes, S. Izvekov, M. Lisal, M.S. Sellers, D.E. Taylor and J. K. Brennan},\n" + " title = {A coarse-grain force field for RDX: Density dependent and energy conserving},\n" + " journal = {J. Chem. Phys.},\n" + " year = 2016,\n" + " volume = 144\n" + " pages = {104501}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +template +PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMultiLucyRX(lmp) +{ + respa_enable = 0; + + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +PairMultiLucyRXKokkos::~PairMultiLucyRXKokkos() +{ + +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::init_style() +{ + PairMultiLucyRX::init_style(); + + // irequest = neigh request made by parent class + + neighflag = lmp->kokkos->neighflag; + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == FULL) { + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full_cluster = 0; + neighbor->requests[irequest]->ghost = 1; + } else if (neighflag == HALF || neighflag == HALFTHREAD) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + neighbor->requests[irequest]->full_cluster = 0; + neighbor->requests[irequest]->ghost = 1; + } else { + error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + double evdwl,evdwlOld; + + evdwlOld = 0.0; + evdwl = 0.0; + if (neighflag == FULL) no_virial_fdotr_compute = 1; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memory->destroy_kokkos(k_eatom,eatom); + memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.d_view; + } + if (vflag_atom) { + memory->destroy_kokkos(k_vatom,vatom); + memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom"); + d_vatom = k_vatom.d_view; + } + + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + dvector = atomKK->k_dvector.view(); + rho = atomKK->k_rho.view(); + + nlocal = atom->nlocal; + int nghost = atom->nghost; + int newton_pair = force->newton_pair; + + { + const int ntotal = nlocal + nghost; + d_fractionOld1 = typename AT::t_float_1d("PairMultiLucyRX::fractionOld1",ntotal); + d_fractionOld2 = typename AT::t_float_1d("PairMultiLucyRX::fractionOld2",ntotal); + d_fraction1 = typename AT::t_float_1d("PairMultiLucyRX::fraction1",ntotal); + d_fraction2 = typename AT::t_float_1d("PairMultiLucyRX::fraction2",ntotal); + + Kokkos::parallel_for(Kokkos::RangePolicy(0,ntotal),*this); + } + + const int inum = list->inum; + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + + computeLocalDensity(); + + // loop over neighbors of my atoms + + EV_FLOAT ev; + + if (evflag) { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + + if (eflag_global) eng_vdwl += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + copymode = 0; +} + +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXgetParams, const int &i) const { + getParams(i, d_fractionOld1[i], d_fractionOld2[i], d_fraction1[i], d_fraction2[i]); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii, EV_FLOAT& ev) const { + int i,j,jj,inum,jnum,itype,jtype,itable; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; + double rsq; + + double fractionOld1_i,fractionOld1_j; + double fractionOld2_i,fractionOld2_j; + double fraction1_i; + + double pi = MathConst::MY_PI; + double A_i, A_j; + double fraction_i,fraction_j; + int jtable; + + Table *tb; + + int tlm1 = tablength - 1; + + i = d_ilist[ii]; + xtmp = x(i,0); + ytmp = x(i,1); + ztmp = x(i,2); + itype = type[i]; + jnum = d_numneigh[i]; + + double fx_i = 0.0; + double fy_i = 0.0; + double fz_i = 0.0; + + fractionOld1_i = d_fractionOld1[i]; + fractionOld2_i = d_fractionOld2[i]; + fraction1_i = d_fraction1[i]; + + for (jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i,jj); + j &= NEIGHMASK; + + delx = xtmp - x(j,0); + dely = ytmp - x(j,1); + delz = ztmp - x(j,2); + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < d_cutsq(itype,jtype)) { // optimize + fpair = 0.0; + + fractionOld1_j = d_fractionOld1[j]; + fractionOld2_j = d_fractionOld2[j]; + + tb = &tables[tabindex[itype][jtype]]; + if (rho[i]*rho[i] < tb->innersq || rho[j]*rho[j] < tb->innersq){ + //printf("Table inner cutoff = %lf\n",sqrt(tb->innersq)); + //printf("rho[%d]=%lf\n",i,rho[i]); + //printf("rho[%d]=%lf\n",j,rho[j]); + error->one(FLERR,"Density < table inner cutoff"); + } + if (tabstyle == LOOKUP) { + itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); + jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); + if (itable >= tlm1 || jtable >= tlm1){ + //printf("Table outer index = %d\n",tlm1); + //printf("itableIndex=%d rho[%d]=%lf\n",itable,i,rho[i]); + //printf("jtableIndex=%d rho[%d]=%lf\n",jtable,j,rho[j]); + error->one(FLERR,"Density > table outer cutoff"); + } + A_i = tb->f[itable]; + A_j = tb->f[jtable]; + + const double rfactor = 1.0-sqrt(rsq/d_cutsq(itype,jtype)); + fpair = 0.5*(A_i + A_j)*(4.0-3.0*rfactor)*rfactor*rfactor*rfactor; + fpair /= sqrt(rsq); + + } else if (tabstyle == LINEAR) { + itable = static_cast ((rho[i]*rho[i] - tb->innersq) * tb->invdelta); + jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); + if (itable >= tlm1 || jtable >= tlm1){ + //printf("Table outer index = %d\n",tlm1); + //printf("itableIndex=%d rho[%d]=%lf\n",itable,i,rho[i]); + //printf("jtableIndex=%d rho[%d]=%lf\n",jtable,j,rho[j]); + error->one(FLERR,"Density > table outer cutoff"); + } + if(itable<0) itable=0; + if(itable>=tlm1) itable=tlm1; + if(jtable<0) jtable=0; + if(jtable>=tlm1)jtable=tlm1; + + fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); + fraction_j = (((rho[j]*rho[j]) - tb->rsq[jtable]) * tb->invdelta); + if(itable==0) fraction_i=0.0; + if(itable==tlm1) fraction_i=0.0; + if(jtable==0) fraction_j=0.0; + if(jtable==tlm1) fraction_j=0.0; + + A_i = tb->f[itable] + fraction_i*tb->df[itable]; + A_j = tb->f[jtable] + fraction_j*tb->df[jtable]; + + const double rfactor = 1.0-sqrt(rsq/d_cutsq(itype,jtype)); + fpair = 0.5*(A_i + A_j)*(4.0-3.0*rfactor)*rfactor*rfactor*rfactor; + fpair /= sqrt(rsq); + + } else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); + + if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpair; + else fpair = (sqrt(fractionOld1_i*fractionOld2_j) + sqrt(fractionOld2_i*fractionOld1_j))*fpair; + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + f(j,0) -= delx*fpair; + f(j,1) -= dely*fpair; + f(j,2) -= delz*fpair; + } + //if (evflag) ev_tally(i,j,nlocal,newton_pair,0.0,0.0,fpair,delx,dely,delz); + if (EVFLAG) this->template ev_tally(ev,i,j,0.0,fpair,delx,dely,delz); + } + } + + f(i,0) += fx_i; + f(i,1) += fy_i; + f(i,2) += fz_i; + + tb = &tables[tabindex[itype][itype]]; + itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); + if (tabstyle == LOOKUP) evdwl = tb->e[itable]; + else if (tabstyle == LINEAR){ + if (itable >= tlm1){ + //printf("itableIndex=%d rho[%d]=%lf\n",itable,i,rho[i]); + error->one(FLERR,"Density > table outer cutoff"); + } + if(itable==0) fraction_i=0.0; + else fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); + evdwl = tb->e[itable] + fraction_i*tb->de[itable]; + } else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); + + evdwl *=(pi*d_cutsq(itype,itype)*d_cutsq(itype,itype))/84.0; + evdwlOld = fractionOld1_i*evdwl; + evdwl = fraction1_i*evdwl; + + uCG[i] += evdwlOld; + uCGnew[i] += evdwl; + + evdwl = evdwlOld; + + //if (evflag) ev_tally(0,0,nlocal,newton_pair,evdwl,0.0,0.0,0.0,0.0,0.0); + if (EVFLAG) ev.evdwl += evdwl; +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairMultiLucyRXCompute(), ii, ev); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::coeff(int narg, char **arg) +{ + if (narg != 6 && narg != 7) error->all(FLERR,"Illegal pair_coeff command"); + + bool rx_flag = false; + for (int i = 0; i < modify->nfix; i++) + if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true; + if (!rx_flag) error->all(FLERR,"PairMultiLucyRXKokkos requires a fix rx command."); + + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + int me; + MPI_Comm_rank(world,&me); + tables = (Table *) + memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables"); + Table *tb = &tables[ntables]; + null_table(tb); + if (me == 0) read_table(tb,arg[2],arg[3]); + bcast_table(tb); + + nspecies = atom->nspecies_dpd; + int n; + n = strlen(arg[3]) + 1; + site1 = new char[n]; + strcpy(site1,arg[4]); + + n = strlen(arg[4]) + 1; + site2 = new char[n]; + strcpy(site2,arg[5]); + + // set table cutoff + + if (narg == 7) tb->cut = force->numeric(FLERR,arg[6]); + else if (tb->rflag) tb->cut = tb->rhi; + else tb->cut = tb->rfile[tb->ninput-1]; + + // error check on table parameters + // insure cutoff is within table + + if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); + if (tb->rflag == 0) { + rho_0 = tb->rfile[0]; + } else { + rho_0 = tb->rlo; + } + + tb->match = 0; + if (tabstyle == LINEAR && tb->ninput == tablength && + tb->rflag == RSQ) tb->match = 1; + + // spline read-in values and compute r,e,f vectors within table + + if (tb->match == 0) spline_table(tb); + compute_table(tb); + + // store ptr to table in tabindex + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + tabindex[i][j] = ntables; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Illegal pair_coeff command"); + ntables++; + + // Match site* to isite values. + + if (strcmp(site1, "1fluid") == 0) + isite1 = oneFluidParameter; + else { + isite1 = nspecies; + for (int ispecies = 0; ispecies < nspecies; ++ispecies) + if (strcmp(site1, atom->dname[ispecies]) == 0){ + isite1 = ispecies; + break; + } + + if (isite1 == nspecies) + error->all(FLERR,"Pair_multi_lucy_rx site1 is invalid."); + } + + if (strcmp(site2, "1fluid") == 0) + isite2 = oneFluidParameter; + else { + isite2 = nspecies; + for (int ispecies = 0; ispecies < nspecies; ++ispecies) + if (strcmp(site2, atom->dname[ispecies]) == 0){ + isite2 = ispecies; + break; + } + + if (isite2 == nspecies) + error->all(FLERR,"Pair_multi_lucy_rx site2 is invalid."); + } + +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::computeLocalDensity() +{ + x = atomKK->k_x.view(); + type = atomKK->k_type.view(); + rho = atomKK->k_rho.view(); + nlocal = atom->nlocal; + + //sync + + const int inum = list->inum; + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + + const double pi = MathConst::MY_PI; + + const bool newton_pair = force->newton_pair; + one_type = (atom->ntypes == 1); + + // Special cut-off values for when there's only one type. + cutsq_type11 = cutsq[1][1]; + rcut_type11 = sqrt(cutsq_type11); + factor_type11 = 84.0/(5.0*pi*rcut_type11*rcut_type11*rcut_type11); + + // zero out density + int m = nlocal; + if (newton_pair) m += atom->nghost; + Kokkos::parallel_for(Kokkos::RangePolicy(0,m),*this); + +// rho = density at each atom +// loop over neighbors of my atoms + if (newton_pair) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + + if (newton_pair) comm->reverse_comm_pair(this); + + comm->forward_comm_pair(this); +} + +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXZero, const int &i) const { + rho[i] = 0.0; +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLocalDensity, const int &ii) const { + const int i = d_ilist[ii]; + + const double xtmp = x(i,0); + const double ytmp = x(i,1); + const double ztmp = x(i,2); + + double rho_i = rho[i]; + + const int itype = type[i]; + const int jnum = d_numneigh[i]; + + const double pi = MathConst::MY_PI; + + for (int jj = 0; jj < jnum; jj++){ + const int j = (d_neighbors(i,jj) & NEIGHMASK); + const int jtype = type[j]; + + const double delx = xtmp - x(j,0); + const double dely = ytmp - x(j,1); + const double delz = ztmp - x(j,2); + const double rsq = delx*delx + dely*dely + delz*delz; + + if (one_type) { + if (rsq < cutsq_type11) { + const double rcut = rcut_type11; + const double r_over_rcut = sqrt(rsq) / rcut; + const double tmpFactor = 1.0 - r_over_rcut; + const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; + const double factor = factor_type11*(1.0 + 1.5*r_over_rcut)*tmpFactor4; + rho_i += factor; + if (NEWTON_PAIR || j < nlocal) + rho[j] += factor; + } else if (rsq < d_cutsq(itype,jtype)) { + const double rcut = sqrt(d_cutsq(itype,jtype)); + const double tmpFactor = 1.0-sqrt(rsq)/rcut; + const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; + const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; + rho_i += factor; + if (NEWTON_PAIR || j < nlocal) + rho[j] += factor; + } + } + } + + rho[i] = rho_i; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::getParams(int id, double &fractionOld1, double &fractionOld2, double &fraction1, double &fraction2) const +{ + double fractionOld, fraction; + double nTotal, nTotalOld; + + nTotal = 0.0; + nTotalOld = 0.0; + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + nTotal += dvector(ispecies,id); + nTotalOld += dvector(ispecies+nspecies,id); + } + + if (isOneFluid(isite1) == false){ + fractionOld1 = dvector(isite1+nspecies,id)/nTotalOld; + fraction1 = dvector(isite1,id)/nTotal; + } + if (isOneFluid(isite2) == false){ + fractionOld2 = dvector(isite2+nspecies,id)/nTotalOld; + fraction2 = dvector(isite2,id)/nTotal; + } + + if (isOneFluid(isite1) || isOneFluid(isite2)){ + fractionOld = 0.0; + fraction = 0.0; + + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + if (isite1 == ispecies || isite2 == ispecies) continue; + fractionOld += dvector(ispecies+nspecies,id) / nTotalOld; + fraction += dvector(ispecies,id) / nTotal; + } + if (isOneFluid(isite1)){ + fractionOld1 = fractionOld; + fraction1 = fraction; + } + if (isOneFluid(isite2)){ + fractionOld2 = fractionOld; + fraction2 = fraction; + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +int PairMultiLucyRXKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) +{ + int i,j,m; + rho = atomKK->k_rho.view(); + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = rho[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::unpack_forward_comm(int n, int first, double *buf) +{ + int i,m,last; + rho = atomKK->k_rho.view(); + + m = 0; + last = first + n; + for (i = first; i < last; i++) rho[i] = buf[m++]; +} + +/* ---------------------------------------------------------------------- */ + +template +int PairMultiLucyRXKokkos::pack_reverse_comm(int n, int first, double *buf) +{ + int i,m,last; + rho = atomKK->k_rho.view(); + + m = 0; + last = first + n; + for (i = first; i < last; i++) buf[m++] = rho[i]; + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m; + rho = atomKK->k_rho.view(); + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + rho[j] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const +{ + const int EFLAG = eflag; + const int VFLAG = vflag_either; + + // The eatom and vatom arrays are atomic for Half/Thread neighbor style + Kokkos::View::value> > v_eatom = k_eatom.view(); + Kokkos::View::value> > v_vatom = k_vatom.view(); + + if (EFLAG) { + if (eflag_atom) { + const E_FLOAT epairhalf = 0.5 * epair; + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf; + if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf; + } else { + v_eatom[i] += epairhalf; + } + } + } + + if (VFLAG) { + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + if (vflag_global) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + + if (vflag_atom) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + v_vatom(j,0) += 0.5*v0; + v_vatom(j,1) += 0.5*v1; + v_vatom(j,2) += 0.5*v2; + v_vatom(j,3) += 0.5*v3; + v_vatom(j,4) += 0.5*v4; + v_vatom(j,5) += 0.5*v5; + } + } else { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class PairMultiLucyRXKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class PairMultiLucyRXKokkos; +#endif +} diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h new file mode 100644 index 0000000000..74a10ddee1 --- /dev/null +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -0,0 +1,215 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(multi/lucy/rx/kk,PairMultiLucyRXKokkos) +PairStyle(multi/lucy/rx/kk/device,PairMultiLucyRXKokkos) +PairStyle(multi/lucy/rx/kk/host,PairMultiLucyRXKokkos) + +#else + +#ifndef LMP_PAIR_MULTI_LUCY_RX_KOKKOS_H +#define LMP_PAIR_MULTI_LUCY_RX_KOKKOS_H + + +#include "pair_multi_lucy_rx.h" +#include "pair_kokkos.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +struct TagPairMultiLucyRXgetParams{}; + +template +struct TagPairMultiLucyRXCompute{}; + +struct TagPairMultiLucyRXZero{}; + +template +struct TagPairMultiLucyRXComputeLocalDensity{}; + +template +class PairMultiLucyRXKokkos : public PairMultiLucyRX { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef EV_FLOAT value_type; + + PairMultiLucyRXKokkos(class LAMMPS *); + virtual ~PairMultiLucyRXKokkos(); + + void compute(int, int); + void init_style(); + void coeff(int, char **); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + void computeLocalDensity(); + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXgetParams, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXCompute, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXCompute, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXZero, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXComputeLocalDensity, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const; + + private: + int nlocal; + int neighflag; + int eflag,vflag; + + bool one_type; + double cutsq_type11; + double rcut_type11; + double factor_type11; + + //struct Table { + // int ninput,rflag,fpflag,match; + // double rlo,rhi,fplo,fphi,cut; + // double *rfile,*efile,*ffile; + // double *e2file,*f2file; + // double innersq,delta,invdelta,deltasq6; + // double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; + //}; + //Table *tables; + + int **tabindex; + + //void read_table(Table *, char *, char *); + //void param_extract(Table *, char *); + + char *site1, *site2; + + KOKKOS_INLINE_FUNCTION + void getParams(int, double &, double &, double &, double &) const; + + typename AT::t_float_1d d_fractionOld1,d_fractionOld2,d_fraction1,d_fraction2; + + typename AT::t_x_array_randomread x; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread type; + typename AT::t_efloat_1d rho; + typename AT::t_efloat_1d uCG, uCGnew; + typename AT::t_float_2d dvector; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + DAT::t_efloat_1d d_eatom; + DAT::t_virial_array d_vatom; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist; + typename AT::t_int_1d_randomread d_numneigh; + + typename AT::tdual_ffloat_2d k_cutsq; + typename AT::t_ffloat_2d d_cutsq; + + friend void pair_virial_fdotr_compute(PairMultiLucyRXKokkos*); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Pair multi/lucy/rx command requires atom_style with density (e.g. dpd, meso) + +Self-explanatory + +E: Density < table inner cutoff + +The local density inner is smaller than the inner cutoff + +E: Density > table inner cutoff + +The local density inner is greater than the inner cutoff + +E: Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx + +Self-explanatory + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Unknown table style in pair_style command + +Self-explanatory + +E: Illegal number of pair table entries + +There must be at least 2 table entries. + +E: Illegal pair_coeff command + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: PairMultiLucyRXKokkos requires a fix rx command + +The fix rx command must come before the pair style command in the input file + +E: There are no rx species specified + +There must be at least one species specified through the fix rx command + +E: Invalid pair table length + +Length of read-in pair table is invalid + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Did not find keyword in table file + +Keyword used in pair_coeff command was not found in table file. + +E: Invalid keyword in pair table parameters + +Keyword used in list of table parameters is not recognized. + +E: Pair table parameters did not set N + +List of pair table parameters must include N setting. + +*/ diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index 278c5b0a2f..271490bbdd 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Paul Crozier (SNL) + Contributing author: Christian Trott (SNL) ------------------------------------------------------------------------- */ #include @@ -41,7 +41,7 @@ enum{FULL,HALFTHREAD,HALF}; /* ---------------------------------------------------------------------- */ template -PairTableKokkos::PairTableKokkos(LAMMPS *lmp) : Pair(lmp) +PairTableKokkos::PairTableKokkos(LAMMPS *lmp) : PairTable(lmp) { update_table = 0; atomKK = (AtomKokkos *) atom; @@ -98,6 +98,7 @@ void PairTableKokkos::compute_style(int eflag_in, int vflag_in) if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1; + if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; @@ -221,6 +222,7 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c //if (rsq < d_table_const.innersq(tidx)) // error->one(FLERR,"Pair distance < table inner cutoff"); + if (Specialisation::TabStyle == LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); //if (itable >= tlm1) @@ -338,8 +340,6 @@ void PairTableKokkos::create_kokkos_tables() memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq"); } - - for(int i=0; i < ntables; i++) { Table* tb = &tables[i]; @@ -477,85 +477,6 @@ void PairTableKokkos::settings(int narg, char **arg) tables = NULL; } -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::coeff(int narg, char **arg) -{ - if (narg != 4 && narg != 5) error->all(FLERR,"Illegal pair_coeff command"); - if (!allocated) allocate(); - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - int me; - MPI_Comm_rank(world,&me); - tables = (Table *) - memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables"); - Table *tb = &tables[ntables]; - null_table(tb); - if (me == 0) read_table(tb,arg[2],arg[3]); - bcast_table(tb); - - // set table cutoff - - if (narg == 5) tb->cut = force->numeric(FLERR,arg[4]); - else if (tb->rflag) tb->cut = tb->rhi; - else tb->cut = tb->rfile[tb->ninput-1]; - - // error check on table parameters - // insure cutoff is within table - // for BITMAP tables, file values can be in non-ascending order - - if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); - double rlo,rhi; - if (tb->rflag == 0) { - rlo = tb->rfile[0]; - rhi = tb->rfile[tb->ninput-1]; - } else { - rlo = tb->rlo; - rhi = tb->rhi; - } - if (tb->cut <= rlo || tb->cut > rhi) - error->all(FLERR,"Invalid pair table cutoff"); - if (rlo <= 0.0) error->all(FLERR,"Invalid pair table cutoff"); - - // match = 1 if don't need to spline read-in tables - // this is only the case if r values needed by final tables - // exactly match r values read from file - // for tabstyle SPLINE, always need to build spline tables - - tb->match = 0; - if (tabstyle == LINEAR && tb->ninput == tablength && - tb->rflag == RSQ && tb->rhi == tb->cut) tb->match = 1; - if (tabstyle == BITMAP && tb->ninput == 1 << tablength && - tb->rflag == BMP && tb->rhi == tb->cut) tb->match = 1; - if (tb->rflag == BMP && tb->match == 0) - error->all(FLERR,"Bitmapped table in file does not match requested table"); - - // spline read-in values and compute r,e,f vectors within table - - if (tb->match == 0) spline_table(tb); - compute_table(tb); - - // store ptr to table in tabindex - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - tabindex[i][j] = ntables; - setflag[i][j] = 1; - count++; - } - } - - if (count == 0) error->all(FLERR,"Illegal pair_coeff command"); - ntables++; -} - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ @@ -574,677 +495,6 @@ double PairTableKokkos::init_one(int i, int j) return tables[tabindex[i][j]].cut; } -/* ---------------------------------------------------------------------- - read a table section from a tabulated potential file - only called by proc 0 - this function sets these values in Table: - ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi,ntablebits -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::read_table(Table *tb, char *file, char *keyword) -{ - char line[MAXLINE]; - - // open file - - FILE *fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - sprintf(str,"Cannot open file %s",file); - error->one(FLERR,str); - } - - // loop until section found with matching keyword - - while (1) { - if (fgets(line,MAXLINE,fp) == NULL) - error->one(FLERR,"Did not find keyword in table file"); - if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line - if (line[0] == '#') continue; // comment - char *word = strtok(line," \t\n\r"); - if (strcmp(word,keyword) == 0) break; // matching keyword - fgets(line,MAXLINE,fp); // no match, skip section - param_extract(tb,line); - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); - } - - // read args on 2nd line of section - // allocate table arrays for file values - - fgets(line,MAXLINE,fp); - param_extract(tb,line); - memory->create(tb->rfile,tb->ninput,"pair:rfile"); - memory->create(tb->efile,tb->ninput,"pair:efile"); - memory->create(tb->ffile,tb->ninput,"pair:ffile"); - - // setup bitmap parameters for table to read in - - tb->ntablebits = 0; - int masklo,maskhi,nmask,nshiftbits; - if (tb->rflag == BMP) { - while (1 << tb->ntablebits < tb->ninput) tb->ntablebits++; - if (1 << tb->ntablebits != tb->ninput) - error->one(FLERR,"Bitmapped table is incorrect length in table file"); - init_bitmap(tb->rlo,tb->rhi,tb->ntablebits,masklo,maskhi,nmask,nshiftbits); - } - - // read r,e,f table values from file - // if rflag set, compute r - // if rflag not set, use r from file - - int itmp; - double rtmp; - union_int_float_t rsq_lookup; - - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) { - fgets(line,MAXLINE,fp); - sscanf(line,"%d %lg %lg %lg",&itmp,&rtmp,&tb->efile[i],&tb->ffile[i]); - - if (tb->rflag == RLINEAR) - rtmp = tb->rlo + (tb->rhi - tb->rlo)*i/(tb->ninput-1); - else if (tb->rflag == RSQ) { - rtmp = tb->rlo*tb->rlo + - (tb->rhi*tb->rhi - tb->rlo*tb->rlo)*i/(tb->ninput-1); - rtmp = sqrt(rtmp); - } else if (tb->rflag == BMP) { - rsq_lookup.i = i << nshiftbits; - rsq_lookup.i |= masklo; - if (rsq_lookup.f < tb->rlo*tb->rlo) { - rsq_lookup.i = i << nshiftbits; - rsq_lookup.i |= maskhi; - } - rtmp = sqrtf(rsq_lookup.f); - } - - tb->rfile[i] = rtmp; - } - - // close file - - fclose(fp); -} - -/* ---------------------------------------------------------------------- - broadcast read-in table info from proc 0 to other procs - this function communicates these values in Table: - ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::bcast_table(Table *tb) -{ - MPI_Bcast(&tb->ninput,1,MPI_INT,0,world); - - int me; - MPI_Comm_rank(world,&me); - if (me > 0) { - memory->create(tb->rfile,tb->ninput,"pair:rfile"); - memory->create(tb->efile,tb->ninput,"pair:efile"); - memory->create(tb->ffile,tb->ninput,"pair:ffile"); - } - - MPI_Bcast(tb->rfile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->efile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->ffile,tb->ninput,MPI_DOUBLE,0,world); - - MPI_Bcast(&tb->rflag,1,MPI_INT,0,world); - if (tb->rflag) { - MPI_Bcast(&tb->rlo,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->rhi,1,MPI_DOUBLE,0,world); - } - MPI_Bcast(&tb->fpflag,1,MPI_INT,0,world); - if (tb->fpflag) { - MPI_Bcast(&tb->fplo,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->fphi,1,MPI_DOUBLE,0,world); - } -} - -/* ---------------------------------------------------------------------- - build spline representation of e,f over entire range of read-in table - this function sets these values in Table: e2file,f2file -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::spline_table(Table *tb) -{ - memory->create(tb->e2file,tb->ninput,"pair:e2file"); - memory->create(tb->f2file,tb->ninput,"pair:f2file"); - - double ep0 = - tb->ffile[0]; - double epn = - tb->ffile[tb->ninput-1]; - spline(tb->rfile,tb->efile,tb->ninput,ep0,epn,tb->e2file); - - if (tb->fpflag == 0) { - tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->rfile[1] - tb->rfile[0]); - tb->fphi = (tb->ffile[tb->ninput-1] - tb->ffile[tb->ninput-2]) / - (tb->rfile[tb->ninput-1] - tb->rfile[tb->ninput-2]); - } - - double fp0 = tb->fplo; - double fpn = tb->fphi; - spline(tb->rfile,tb->ffile,tb->ninput,fp0,fpn,tb->f2file); -} - -/* ---------------------------------------------------------------------- - extract attributes from parameter line in table section - format of line: N value R/RSQ/BITMAP lo hi FP fplo fphi - N is required, other params are optional -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::param_extract(Table *tb, char *line) -{ - tb->ninput = 0; - tb->rflag = NONE; - tb->fpflag = 0; - - char *word = strtok(line," \t\n\r\f"); - while (word) { - if (strcmp(word,"N") == 0) { - word = strtok(NULL," \t\n\r\f"); - tb->ninput = atoi(word); - } else if (strcmp(word,"R") == 0 || strcmp(word,"RSQ") == 0 || - strcmp(word,"BITMAP") == 0) { - if (strcmp(word,"R") == 0) tb->rflag = RLINEAR; - else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ; - else if (strcmp(word,"BITMAP") == 0) tb->rflag = BMP; - word = strtok(NULL," \t\n\r\f"); - tb->rlo = atof(word); - word = strtok(NULL," \t\n\r\f"); - tb->rhi = atof(word); - } else if (strcmp(word,"FP") == 0) { - tb->fpflag = 1; - word = strtok(NULL," \t\n\r\f"); - tb->fplo = atof(word); - word = strtok(NULL," \t\n\r\f"); - tb->fphi = atof(word); - } else { - error->one(FLERR,"Invalid keyword in pair table parameters"); - } - word = strtok(NULL," \t\n\r\f"); - } - - if (tb->ninput == 0) error->one(FLERR,"Pair table parameters did not set N"); -} - -/* ---------------------------------------------------------------------- - compute r,e,f vectors from splined values -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::compute_table(Table *tb) -{ - update_table = 1; - int tlm1 = tablength-1; - - // inner = inner table bound - // cut = outer table bound - // delta = table spacing in rsq for N-1 bins - - double inner; - if (tb->rflag) inner = tb->rlo; - else inner = tb->rfile[0]; - tb->innersq = inner*inner; - tb->delta = (tb->cut*tb->cut - tb->innersq) / tlm1; - tb->invdelta = 1.0/tb->delta; - - // direct lookup tables - // N-1 evenly spaced bins in rsq from inner to cut - // e,f = value at midpt of bin - // e,f are N-1 in length since store 1 value at bin midpt - // f is converted to f/r when stored in f[i] - // e,f are never a match to read-in values, always computed via spline interp - - if (tabstyle == LOOKUP) { - memory->create(tb->e,tlm1,"pair:e"); - memory->create(tb->f,tlm1,"pair:f"); - - double r,rsq; - for (int i = 0; i < tlm1; i++) { - rsq = tb->innersq + (i+0.5)*tb->delta; - r = sqrt(rsq); - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - } - - // linear tables - // N-1 evenly spaced bins in rsq from inner to cut - // rsq,e,f = value at lower edge of bin - // de,df values = delta from lower edge to upper edge of bin - // rsq,e,f are N in length so de,df arrays can compute difference - // f is converted to f/r when stored in f[i] - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == LINEAR) { - memory->create(tb->rsq,tablength,"pair:rsq"); - memory->create(tb->e,tablength,"pair:e"); - memory->create(tb->f,tablength,"pair:f"); - memory->create(tb->de,tlm1,"pair:de"); - memory->create(tb->df,tlm1,"pair:df"); - - double r,rsq; - for (int i = 0; i < tablength; i++) { - rsq = tb->innersq + i*tb->delta; - r = sqrt(rsq); - tb->rsq[i] = rsq; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - } - - for (int i = 0; i < tlm1; i++) { - tb->de[i] = tb->e[i+1] - tb->e[i]; - tb->df[i] = tb->f[i+1] - tb->f[i]; - } - } - - // cubic spline tables - // N-1 evenly spaced bins in rsq from inner to cut - // rsq,e,f = value at lower edge of bin - // e2,f2 = spline coefficient for each bin - // rsq,e,f,e2,f2 are N in length so have N-1 spline bins - // f is converted to f/r after e is splined - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == SPLINE) { - memory->create(tb->rsq,tablength,"pair:rsq"); - memory->create(tb->e,tablength,"pair:e"); - memory->create(tb->f,tablength,"pair:f"); - memory->create(tb->e2,tablength,"pair:e2"); - memory->create(tb->f2,tablength,"pair:f2"); - - tb->deltasq6 = tb->delta*tb->delta / 6.0; - - double r,rsq; - for (int i = 0; i < tablength; i++) { - rsq = tb->innersq + i*tb->delta; - r = sqrt(rsq); - tb->rsq[i] = rsq; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r); - } - } - - // ep0,epn = dh/dg at inner and at cut - // h(r) = e(r) and g(r) = r^2 - // dh/dg = (de/dr) / 2r = -f/2r - - double ep0 = - tb->f[0] / (2.0 * sqrt(tb->innersq)); - double epn = - tb->f[tlm1] / (2.0 * tb->cut); - spline(tb->rsq,tb->e,tablength,ep0,epn,tb->e2); - - // fp0,fpn = dh/dg at inner and at cut - // h(r) = f(r)/r and g(r) = r^2 - // dh/dg = (1/r df/dr - f/r^2) / 2r - // dh/dg in secant approx = (f(r2)/r2 - f(r1)/r1) / (g(r2) - g(r1)) - - double fp0,fpn; - double secant_factor = 0.1; - if (tb->fpflag) fp0 = (tb->fplo/sqrt(tb->innersq) - tb->f[0]/tb->innersq) / - (2.0 * sqrt(tb->innersq)); - else { - double rsq1 = tb->innersq; - double rsq2 = rsq1 + secant_factor*tb->delta; - fp0 = (splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq2)) / - sqrt(rsq2) - tb->f[0] / sqrt(rsq1)) / (secant_factor*tb->delta); - } - - if (tb->fpflag && tb->cut == tb->rfile[tb->ninput-1]) fpn = - (tb->fphi/tb->cut - tb->f[tlm1]/(tb->cut*tb->cut)) / (2.0 * tb->cut); - else { - double rsq2 = tb->cut * tb->cut; - double rsq1 = rsq2 - secant_factor*tb->delta; - fpn = (tb->f[tlm1] / sqrt(rsq2) - - splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq1)) / - sqrt(rsq1)) / (secant_factor*tb->delta); - } - - for (int i = 0; i < tablength; i++) tb->f[i] /= sqrt(tb->rsq[i]); - spline(tb->rsq,tb->f,tablength,fp0,fpn,tb->f2); - } - - // bitmapped linear tables - // 2^N bins from inner to cut, spaced in bitmapped manner - // f is converted to f/r when stored in f[i] - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == BITMAP) { - double r; - union_int_float_t rsq_lookup; - int masklo,maskhi; - - // linear lookup tables of length ntable = 2^n - // stored value = value at lower edge of bin - - init_bitmap(inner,tb->cut,tablength,masklo,maskhi,tb->nmask,tb->nshiftbits); - int ntable = 1 << tablength; - int ntablem1 = ntable - 1; - - memory->create(tb->rsq,ntable,"pair:rsq"); - memory->create(tb->e,ntable,"pair:e"); - memory->create(tb->f,ntable,"pair:f"); - memory->create(tb->de,ntable,"pair:de"); - memory->create(tb->df,ntable,"pair:df"); - memory->create(tb->drsq,ntable,"pair:drsq"); - - union_int_float_t minrsq_lookup; - minrsq_lookup.i = 0 << tb->nshiftbits; - minrsq_lookup.i |= maskhi; - - for (int i = 0; i < ntable; i++) { - rsq_lookup.i = i << tb->nshiftbits; - rsq_lookup.i |= masklo; - if (rsq_lookup.f < tb->innersq) { - rsq_lookup.i = i << tb->nshiftbits; - rsq_lookup.i |= maskhi; - } - r = sqrtf(rsq_lookup.f); - tb->rsq[i] = rsq_lookup.f; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - minrsq_lookup.f = MIN(minrsq_lookup.f,rsq_lookup.f); - } - - tb->innersq = minrsq_lookup.f; - - for (int i = 0; i < ntablem1; i++) { - tb->de[i] = tb->e[i+1] - tb->e[i]; - tb->df[i] = tb->f[i+1] - tb->f[i]; - tb->drsq[i] = 1.0/(tb->rsq[i+1] - tb->rsq[i]); - } - - // get the delta values for the last table entries - // tables are connected periodically between 0 and ntablem1 - - tb->de[ntablem1] = tb->e[0] - tb->e[ntablem1]; - tb->df[ntablem1] = tb->f[0] - tb->f[ntablem1]; - tb->drsq[ntablem1] = 1.0/(tb->rsq[0] - tb->rsq[ntablem1]); - - // get the correct delta values at itablemax - // smallest r is in bin itablemin - // largest r is in bin itablemax, which is itablemin-1, - // or ntablem1 if itablemin=0 - - // deltas at itablemax only needed if corresponding rsq < cut*cut - // if so, compute deltas between rsq and cut*cut - // if tb->match, data at cut*cut is unavailable, so we'll take - // deltas at itablemax-1 as a good approximation - - double e_tmp,f_tmp; - int itablemin = minrsq_lookup.i & tb->nmask; - itablemin >>= tb->nshiftbits; - int itablemax = itablemin - 1; - if (itablemin == 0) itablemax = ntablem1; - int itablemaxm1 = itablemax - 1; - if (itablemax == 0) itablemaxm1 = ntablem1; - rsq_lookup.i = itablemax << tb->nshiftbits; - rsq_lookup.i |= maskhi; - if (rsq_lookup.f < tb->cut*tb->cut) { - if (tb->match) { - tb->de[itablemax] = tb->de[itablemaxm1]; - tb->df[itablemax] = tb->df[itablemaxm1]; - tb->drsq[itablemax] = tb->drsq[itablemaxm1]; - } else { - rsq_lookup.f = tb->cut*tb->cut; - r = sqrtf(rsq_lookup.f); - e_tmp = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - f_tmp = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - tb->de[itablemax] = e_tmp - tb->e[itablemax]; - tb->df[itablemax] = f_tmp - tb->f[itablemax]; - tb->drsq[itablemax] = 1.0/(rsq_lookup.f - tb->rsq[itablemax]); - } - } - } -} - -/* ---------------------------------------------------------------------- - set all ptrs in a table to NULL, so can be freed safely -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::null_table(Table *tb) -{ - tb->rfile = tb->efile = tb->ffile = NULL; - tb->e2file = tb->f2file = NULL; - tb->rsq = tb->drsq = tb->e = tb->de = NULL; - tb->f = tb->df = tb->e2 = tb->f2 = NULL; -} - -/* ---------------------------------------------------------------------- - free all arrays in a table -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::free_table(Table *tb) -{ - memory->destroy(tb->rfile); - memory->destroy(tb->efile); - memory->destroy(tb->ffile); - memory->destroy(tb->e2file); - memory->destroy(tb->f2file); - - memory->destroy(tb->rsq); - memory->destroy(tb->drsq); - memory->destroy(tb->e); - memory->destroy(tb->de); - memory->destroy(tb->f); - memory->destroy(tb->df); - memory->destroy(tb->e2); - memory->destroy(tb->f2); -} - -/* ---------------------------------------------------------------------- - spline and splint routines modified from Numerical Recipes -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::spline(double *x, double *y, int n, - double yp1, double ypn, double *y2) -{ - int i,k; - double p,qn,sig,un; - double *u = new double[n]; - - if (yp1 > 0.99e30) y2[0] = u[0] = 0.0; - else { - y2[0] = -0.5; - u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); - } - for (i = 1; i < n-1; i++) { - sig = (x[i]-x[i-1]) / (x[i+1]-x[i-1]); - p = sig*y2[i-1] + 2.0; - y2[i] = (sig-1.0) / p; - u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); - u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; - } - if (ypn > 0.99e30) qn = un = 0.0; - else { - qn = 0.5; - un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2])); - } - y2[n-1] = (un-qn*u[n-2]) / (qn*y2[n-2] + 1.0); - for (k = n-2; k >= 0; k--) y2[k] = y2[k]*y2[k+1] + u[k]; - - delete [] u; -} - -/* ---------------------------------------------------------------------- */ - -template -double PairTableKokkos::splint(double *xa, double *ya, double *y2a, int n, double x) -{ - int klo,khi,k; - double h,b,a,y; - - klo = 0; - khi = n-1; - while (khi-klo > 1) { - k = (khi+klo) >> 1; - if (xa[k] > x) khi = k; - else klo = k; - } - h = xa[khi]-xa[klo]; - a = (xa[khi]-x) / h; - b = (x-xa[klo]) / h; - y = a*ya[klo] + b*ya[khi] + - ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0; - return y; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::write_restart(FILE *fp) -{ - write_restart_settings(fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::read_restart(FILE *fp) -{ - read_restart_settings(fp); - allocate(); -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::write_restart_settings(FILE *fp) -{ - fwrite(&tabstyle,sizeof(int),1,fp); - fwrite(&tablength,sizeof(int),1,fp); - fwrite(&ewaldflag,sizeof(int),1,fp); - fwrite(&pppmflag,sizeof(int),1,fp); - fwrite(&msmflag,sizeof(int),1,fp); - fwrite(&dispersionflag,sizeof(int),1,fp); - fwrite(&tip4pflag,sizeof(int),1,fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::read_restart_settings(FILE *fp) -{ - if (comm->me == 0) { - fread(&tabstyle,sizeof(int),1,fp); - fread(&tablength,sizeof(int),1,fp); - fread(&ewaldflag,sizeof(int),1,fp); - fread(&pppmflag,sizeof(int),1,fp); - fread(&msmflag,sizeof(int),1,fp); - fread(&dispersionflag,sizeof(int),1,fp); - fread(&tip4pflag,sizeof(int),1,fp); - } - MPI_Bcast(&tabstyle,1,MPI_INT,0,world); - MPI_Bcast(&tablength,1,MPI_INT,0,world); - MPI_Bcast(&ewaldflag,1,MPI_INT,0,world); - MPI_Bcast(&pppmflag,1,MPI_INT,0,world); - MPI_Bcast(&msmflag,1,MPI_INT,0,world); - MPI_Bcast(&dispersionflag,1,MPI_INT,0,world); - MPI_Bcast(&tip4pflag,1,MPI_INT,0,world); -} - -/* ---------------------------------------------------------------------- */ - -template -double PairTableKokkos::single(int i, int j, int itype, int jtype, double rsq, - double factor_coul, double factor_lj, - double &fforce) -{ - int itable; - double fraction,value,a,b,phi; - int tlm1 = tablength - 1; - - Table *tb = &tables[tabindex[itype][jtype]]; - if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff"); - - if (tabstyle == LOOKUP) { - itable = static_cast ((rsq-tb->innersq) * tb->invdelta); - if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); - fforce = factor_lj * tb->f[itable]; - } else if (tabstyle == LINEAR) { - itable = static_cast ((rsq-tb->innersq) * tb->invdelta); - if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); - fraction = (rsq - tb->rsq[itable]) * tb->invdelta; - value = tb->f[itable] + fraction*tb->df[itable]; - fforce = factor_lj * value; - } else if (tabstyle == SPLINE) { - itable = static_cast ((rsq-tb->innersq) * tb->invdelta); - if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); - b = (rsq - tb->rsq[itable]) * tb->invdelta; - a = 1.0 - b; - value = a * tb->f[itable] + b * tb->f[itable+1] + - ((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) * - tb->deltasq6; - fforce = factor_lj * value; - } else { - union_int_float_t rsq_lookup; - rsq_lookup.f = rsq; - itable = rsq_lookup.i & tb->nmask; - itable >>= tb->nshiftbits; - fraction = (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable]; - value = tb->f[itable] + fraction*tb->df[itable]; - fforce = factor_lj * value; - } - - if (tabstyle == LOOKUP) - phi = tb->e[itable]; - else if (tabstyle == LINEAR || tabstyle == BITMAP) - phi = tb->e[itable] + fraction*tb->de[itable]; - else - phi = a * tb->e[itable] + b * tb->e[itable+1] + - ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; - return factor_lj*phi; -} - -/* ---------------------------------------------------------------------- - return the Coulomb cutoff for tabled potentials - called by KSpace solvers which require that all pairwise cutoffs be the same - loop over all tables not just those indexed by tabindex[i][j] since - no way to know which tables are active since pair::init() not yet called -------------------------------------------------------------------------- */ - -template -void *PairTableKokkos::extract(const char *str, int &dim) -{ - if (strcmp(str,"cut_coul") != 0) return NULL; - if (ntables == 0) error->all(FLERR,"All pair coeffs are not set"); - - double cut_coul = tables[0].cut; - for (int m = 1; m < ntables; m++) - if (tables[m].cut != cut_coul) - error->all(FLERR, - "Pair table cutoffs must all be equal to use with KSpace"); - dim = 0; - return &tables[0].cut; -} - template void PairTableKokkos::init_style() { diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index 09e64804b4..7c021df61e 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -22,7 +22,7 @@ PairStyle(table/kk/host,PairTableKokkos) #ifndef LMP_PAIR_TABLE_KOKKOS_H #define LMP_PAIR_TABLE_KOKKOS_H -#include "pair.h" +#include "pair_table.h" #include "pair_kokkos.h" #include "neigh_list_kokkos.h" #include "atom_kokkos.h" @@ -38,7 +38,7 @@ template class PairTableComputeFunctor; template -class PairTableKokkos : public Pair { +class PairTableKokkos : public PairTable { public: enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER}; @@ -59,18 +59,9 @@ class PairTableKokkos : public Pair { const NeighListKokkos &list) const; */ void settings(int, char **); - void coeff(int, char **); double init_one(int, int); - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - double single(int, int, int, int, double, double, double, double &); - void *extract(const char *, int &); - void init_style(); - protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; @@ -107,17 +98,6 @@ class PairTableKokkos : public Pair { typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; }; - struct Table { - int ninput,rflag,fpflag,match,ntablebits; - int nshiftbits,nmask; - double rlo,rhi,fplo,fphi,cut; - double *rfile,*efile,*ffile; - double *e2file,*f2file; - double innersq,delta,invdelta,deltasq6; - double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; - }; - int ntables; - Table *tables; TableDeviceConst d_table_const; TableDevice* d_table; TableHost* h_table; @@ -128,15 +108,6 @@ class PairTableKokkos : public Pair { typename ArrayTypes::t_ffloat_2d d_cutsq; void allocate(); - void read_table(Table *, char *, char *); - void param_extract(Table *, char *); - void bcast_table(Table *); - void spline_table(Table *); - void compute_table(Table *); - void null_table(Table *); - void free_table(Table *); - void spline(double *, double *, int, double, double, double *); - double splint(double *, double *, double *, int, double); typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_x_array_const c_x; @@ -213,11 +184,6 @@ class PairTableKokkos : public Pair { friend void pair_virial_fdotr_compute(PairTableKokkos*); }; - - - - - } #endif @@ -297,4 +263,10 @@ E: Cannot use chosen neighbor list style with lj/cut/kk That style is not supported by Kokkos. + + + */ + + + diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp new file mode 100644 index 0000000000..4c809d98bd --- /dev/null +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -0,0 +1,634 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Stan Moore (SNL) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_table_rx_kokkos.h" +#include "kokkos.h" +#include "atom.h" +#include "force.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "memory.h" +#include "error.h" +#include "atom_masks.h" + +using namespace LAMMPS_NS; + +enum{NONE,RLINEAR,RSQ,BMP}; +enum{FULL,HALFTHREAD,HALF}; + +#define MAXLINE 1024 + +/* ---------------------------------------------------------------------- */ + +template +PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTableRX(lmp) +{ + update_table = 0; + atomKK = (AtomKokkos *) atom; + ntables = 0; + tables = NULL; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + h_table = new TableHost(); + d_table = new TableDevice(); +} + +/* ---------------------------------------------------------------------- */ + +template +PairTableRXKokkos::~PairTableRXKokkos() +{ +/* for (int m = 0; m < ntables; m++) free_table(&tables[m]); + memory->sfree(tables); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(tabindex); + }*/ + delete h_table; + delete d_table; + +} + +/* ---------------------------------------------------------------------- */ + +template +void PairTableRXKokkos::compute(int eflag_in, int vflag_in) +{ + if(update_table) + create_kokkos_tables(); + if(tabstyle == LOOKUP) + compute_style(eflag_in,vflag_in); + if(tabstyle == LINEAR) + compute_style(eflag_in,vflag_in); + if(tabstyle == SPLINE) + compute_style(eflag_in,vflag_in); + if(tabstyle == BITMAP) + compute_style(eflag_in,vflag_in); +} + +template +template +void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1; + + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + atomKK->sync(execution_space,datamask_read); + //k_cutsq.template sync(); + //k_params.template sync(); + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); + + x = c_x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + nlocal = atom->nlocal; + nall = atom->nlocal + atom->nghost; + special_lj[0] = force->special_lj[0]; + special_lj[1] = force->special_lj[1]; + special_lj[2] = force->special_lj[2]; + special_lj[3] = force->special_lj[3]; + newton_pair = force->newton_pair; + d_cutsq = d_table->cutsq; + // loop over neighbors of my atoms + + EV_FLOAT ev; + if(atom->ntypes > MAX_TYPES_STACKPARAMS) { + if (neighflag == FULL) { + PairComputeFunctor,FULL,false,S_TableRXCompute > + ff(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); + else Kokkos::parallel_for(list->inum,ff); + } else if (neighflag == HALFTHREAD) { + PairComputeFunctor,HALFTHREAD,false,S_TableRXCompute > + ff(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); + else Kokkos::parallel_for(list->inum,ff); + } else if (neighflag == HALF) { + PairComputeFunctor,HALF,false,S_TableRXCompute > + f(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); + else Kokkos::parallel_for(list->inum,f); + } else if (neighflag == N2) { + PairComputeFunctor,N2,false,S_TableRXCompute > + f(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); + else Kokkos::parallel_for(nlocal,f); + } else if (neighflag == FULLCLUSTER) { + typedef PairComputeFunctor,FULLCLUSTER,false,S_TableRXCompute > + f_type; + f_type f(this,(NeighListKokkos*) list); + #ifdef KOKKOS_HAVE_CUDA + const int teamsize = Kokkos::Impl::is_same::value ? 32 : 1; + #else + const int teamsize = 1; + #endif + const int nteams = (list->inum*+teamsize-1)/teamsize; + Kokkos::TeamPolicy config(nteams,teamsize,NeighClusterSize); + if (eflag || vflag) Kokkos::parallel_reduce(config,f,ev); + else Kokkos::parallel_for(config,f); + } + } else { + if (neighflag == FULL) { + PairComputeFunctor,FULL,true,S_TableRXCompute > + f(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); + else Kokkos::parallel_for(list->inum,f); + } else if (neighflag == HALFTHREAD) { + PairComputeFunctor,HALFTHREAD,true,S_TableRXCompute > + f(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); + else Kokkos::parallel_for(list->inum,f); + } else if (neighflag == HALF) { + PairComputeFunctor,HALF,true,S_TableRXCompute > + f(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); + else Kokkos::parallel_for(list->inum,f); + } else if (neighflag == N2) { + PairComputeFunctor,N2,true,S_TableRXCompute > + f(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); + else Kokkos::parallel_for(nlocal,f); + } else if (neighflag == FULLCLUSTER) { + typedef PairComputeFunctor,FULLCLUSTER,true,S_TableRXCompute > + f_type; + f_type f(this,(NeighListKokkos*) list); + #ifdef KOKKOS_HAVE_CUDA + const int teamsize = Kokkos::Impl::is_same::value ? 32 : 1; + #else + const int teamsize = 1; + #endif + const int nteams = (list->inum*+teamsize-1)/teamsize; + Kokkos::TeamPolicy config(nteams,teamsize,NeighClusterSize); + if (eflag || vflag) Kokkos::parallel_reduce(config,f,ev); + else Kokkos::parallel_for(config,f); + } + } + + if (eflag) eng_vdwl += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairTableRXKokkos:: +compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + (void) j; + union_int_float_t rsq_lookup; + double fpair; + const int tidx = d_table_const.tabindex(itype,jtype); + //const Table* const tb = &tables[tabindex[itype][jtype]]; + + //if (rsq < d_table_const.innersq(tidx)) + // error->one(FLERR,"Pair distance < table inner cutoff"); + + + if (Specialisation::TabStyle == LOOKUP) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (itable >= tlm1) + // error->one(FLERR,"Pair distance > table outer cutoff"); + fpair = d_table_const.f(tidx,itable); + } else if (Specialisation::TabStyle == LINEAR) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (itable >= tlm1) + // error->one(FLERR,"Pair distance > table outer cutoff"); + const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); + } else if (Specialisation::TabStyle == SPLINE) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (itable >= tlm1) + // error->one(FLERR,"Pair distance > table outer cutoff"); + const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + const double a = 1.0 - b; + fpair = a * d_table_const.f(tidx,itable) + b * d_table_const.f(tidx,itable+1) + + ((a*a*a-a)*d_table_const.f2(tidx,itable) + (b*b*b-b)*d_table_const.f2(tidx,itable+1)) * + d_table_const.deltasq6(tidx); + } else { + rsq_lookup.f = rsq; + int itable = rsq_lookup.i & d_table_const.nmask(tidx); + itable >>= d_table_const.nshiftbits(tidx); + const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); + fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); + } + return fpair; +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairTableRXKokkos:: +compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + (void) j; + double evdwl; + union_int_float_t rsq_lookup; + const int tidx = d_table_const.tabindex(itype,jtype); + //const Table* const tb = &tables[tabindex[itype][jtype]]; + + //if (rsq < d_table_const.innersq(tidx)) + // error->one(FLERR,"Pair distance < table inner cutoff"); + + if (Specialisation::TabStyle == LOOKUP) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (itable >= tlm1) + // error->one(FLERR,"Pair distance > table outer cutoff"); + evdwl = d_table_const.e(tidx,itable); + } else if (Specialisation::TabStyle == LINEAR) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (itable >= tlm1) + // error->one(FLERR,"Pair distance > table outer cutoff"); + const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); + } else if (Specialisation::TabStyle == SPLINE) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (itable >= tlm1) + // error->one(FLERR,"Pair distance > table outer cutoff"); + const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + const double a = 1.0 - b; + evdwl = a * d_table_const.e(tidx,itable) + b * d_table_const.e(tidx,itable+1) + + ((a*a*a-a)*d_table_const.e2(tidx,itable) + (b*b*b-b)*d_table_const.e2(tidx,itable+1)) * + d_table_const.deltasq6(tidx); + } else { + rsq_lookup.f = rsq; + int itable = rsq_lookup.i & d_table_const.nmask(tidx); + itable >>= d_table_const.nshiftbits(tidx); + const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); + evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); + } + return evdwl; +} + +template +void PairTableRXKokkos::create_kokkos_tables() +{ + const int tlm1 = tablength-1; + + memory->create_kokkos(d_table->nshiftbits,h_table->nshiftbits,ntables,"Table::nshiftbits"); + memory->create_kokkos(d_table->nmask,h_table->nmask,ntables,"Table::nmask"); + memory->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq"); + memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta"); + memory->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6"); + + if(tabstyle == LOOKUP) { + memory->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e"); + memory->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f"); + } + + if(tabstyle == LINEAR) { + memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq"); + memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e"); + memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f"); + memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de"); + memory->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df"); + } + + if(tabstyle == SPLINE) { + memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq"); + memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e"); + memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f"); + memory->create_kokkos(d_table->e2,h_table->e2,ntables,tablength,"Table::e2"); + memory->create_kokkos(d_table->f2,h_table->f2,ntables,tablength,"Table::f2"); + } + + if(tabstyle == BITMAP) { + int ntable = 1 << tablength; + memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,ntable,"Table::rsq"); + memory->create_kokkos(d_table->e,h_table->e,ntables,ntable,"Table::e"); + memory->create_kokkos(d_table->f,h_table->f,ntables,ntable,"Table::f"); + memory->create_kokkos(d_table->de,h_table->de,ntables,ntable,"Table::de"); + memory->create_kokkos(d_table->df,h_table->df,ntables,ntable,"Table::df"); + memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq"); + } + + for(int i=0; i < ntables; i++) { + Table* tb = &tables[i]; + + h_table->nshiftbits[i] = tb->nshiftbits; + h_table->nmask[i] = tb->nmask; + h_table->innersq[i] = tb->innersq; + h_table->invdelta[i] = tb->invdelta; + h_table->deltasq6[i] = tb->deltasq6; + + for(int j = 0; jrsq.dimension_1(); j++) + h_table->rsq(i,j) = tb->rsq[j]; + for(int j = 0; jdrsq.dimension_1(); j++) + h_table->drsq(i,j) = tb->drsq[j]; + for(int j = 0; je.dimension_1(); j++) + h_table->e(i,j) = tb->e[j]; + for(int j = 0; jde.dimension_1(); j++) + h_table->de(i,j) = tb->de[j]; + for(int j = 0; jf.dimension_1(); j++) + h_table->f(i,j) = tb->f[j]; + for(int j = 0; jdf.dimension_1(); j++) + h_table->df(i,j) = tb->df[j]; + for(int j = 0; je2.dimension_1(); j++) + h_table->e2(i,j) = tb->e2[j]; + for(int j = 0; jf2.dimension_1(); j++) + h_table->f2(i,j) = tb->f2[j]; + } + + + Kokkos::deep_copy(d_table->nshiftbits,h_table->nshiftbits); + Kokkos::deep_copy(d_table->nmask,h_table->nmask); + Kokkos::deep_copy(d_table->innersq,h_table->innersq); + Kokkos::deep_copy(d_table->invdelta,h_table->invdelta); + Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6); + Kokkos::deep_copy(d_table->rsq,h_table->rsq); + Kokkos::deep_copy(d_table->drsq,h_table->drsq); + Kokkos::deep_copy(d_table->e,h_table->e); + Kokkos::deep_copy(d_table->de,h_table->de); + Kokkos::deep_copy(d_table->f,h_table->f); + Kokkos::deep_copy(d_table->df,h_table->df); + Kokkos::deep_copy(d_table->e2,h_table->e2); + Kokkos::deep_copy(d_table->f2,h_table->f2); + Kokkos::deep_copy(d_table->tabindex,h_table->tabindex); + + d_table_const.nshiftbits = d_table->nshiftbits; + d_table_const.nmask = d_table->nmask; + d_table_const.innersq = d_table->innersq; + d_table_const.invdelta = d_table->invdelta; + d_table_const.deltasq6 = d_table->deltasq6; + d_table_const.rsq = d_table->rsq; + d_table_const.drsq = d_table->drsq; + d_table_const.e = d_table->e; + d_table_const.de = d_table->de; + d_table_const.f = d_table->f; + d_table_const.df = d_table->df; + d_table_const.e2 = d_table->e2; + d_table_const.f2 = d_table->f2; + + + Kokkos::deep_copy(d_table->cutsq,h_table->cutsq); + update_table = 0; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +template +void PairTableRXKokkos::allocate() +{ + allocated = 1; + const int nt = atom->ntypes + 1; + + memory->create(setflag,nt,nt,"pair:setflag"); + memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq"); + memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex"); + + d_table_const.cutsq = d_table->cutsq; + d_table_const.tabindex = d_table->tabindex; + memset(&setflag[0][0],0,nt*nt*sizeof(int)); + memset(&cutsq[0][0],0,nt*nt*sizeof(double)); + memset(&tabindex[0][0],0,nt*nt*sizeof(int)); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +template +void PairTableRXKokkos::settings(int narg, char **arg) +{ + if (narg < 2) error->all(FLERR,"Illegal pair_style command"); + + // new settings + + if (strcmp(arg[0],"lookup") == 0) tabstyle = LOOKUP; + else if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR; + else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE; + else if (strcmp(arg[0],"bitmap") == 0) tabstyle = BITMAP; + else error->all(FLERR,"Unknown table style in pair_style command"); + + tablength = force->inumeric(FLERR,arg[1]); + if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries"); + + // optional keywords + // assert the tabulation is compatible with a specific long-range solver + + int iarg = 2; + while (iarg < narg) { + if (strcmp(arg[iarg],"ewald") == 0) ewaldflag = 1; + else if (strcmp(arg[iarg],"pppm") == 0) pppmflag = 1; + else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1; + else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1; + else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1; + else error->all(FLERR,"Illegal pair_style command"); + iarg++; + } + + // delete old tables, since cannot just change settings + + for (int m = 0; m < ntables; m++) free_table(&tables[m]); + memory->sfree(tables); + + if (allocated) { + memory->destroy(setflag); + + d_table_const.tabindex = d_table->tabindex = typename ArrayTypes::t_int_2d(); + h_table->tabindex = typename ArrayTypes::t_int_2d(); + + d_table_const.cutsq = d_table->cutsq = typename ArrayTypes::t_ffloat_2d(); + h_table->cutsq = typename ArrayTypes::t_ffloat_2d(); + } + allocated = 0; + + ntables = 0; + tables = NULL; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +template +double PairTableRXKokkos::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + tabindex[j][i] = tabindex[i][j]; + + if(i +void PairTableRXKokkos::init_style() +{ + neighbor->request(this,instance_me); + neighflag = lmp->kokkos->neighflag; + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == FULL) { + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full_cluster = 0; + } else if (neighflag == HALF || neighflag == HALFTHREAD) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + neighbor->requests[irequest]->full_cluster = 0; + } else if (neighflag == N2) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full_cluster = 0; + } else if (neighflag == FULLCLUSTER) { + neighbor->requests[irequest]->full_cluster = 1; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + } else { + error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/kk"); + } +} + +/* +template template +KOKKOS_INLINE_FUNCTION +void PairTableRXKokkos:: +ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &fpair, + const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const +{ + const int EFLAG = eflag; + const int NEWTON_PAIR = newton_pair; + const int VFLAG = vflag_either; + + if (EFLAG) { + if (eflag_atom) { + E_FLOAT epairhalf = 0.5 * (ev.evdwl + ev.ecoul); + if (NEWTON_PAIR || i < nlocal) eatom[i] += epairhalf; + if (NEWTON_PAIR || j < nlocal) eatom[j] += epairhalf; + } + } + + if (VFLAG) { + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + if (vflag_global) { + if (NEIGHFLAG) { + if (NEWTON_PAIR) { + ev.v[0] += v0; + ev.v[1] += v1; + ev.v[2] += v2; + ev.v[3] += v3; + ev.v[4] += v4; + ev.v[5] += v5; + } else { + if (i < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (j < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + + if (vflag_atom) { + if (NEWTON_PAIR || i < nlocal) { + d_vatom(i,0) += 0.5*v0; + d_vatom(i,1) += 0.5*v1; + d_vatom(i,2) += 0.5*v2; + d_vatom(i,3) += 0.5*v3; + d_vatom(i,4) += 0.5*v4; + d_vatom(i,5) += 0.5*v5; + } + if (NEWTON_PAIR || (NEIGHFLAG && j < nlocal)) { + d_vatom(j,0) += 0.5*v0; + d_vatom(j,1) += 0.5*v1; + d_vatom(j,2) += 0.5*v2; + d_vatom(j,3) += 0.5*v3; + d_vatom(j,4) += 0.5*v4; + d_vatom(j,5) += 0.5*v5; + } + } + } +} +*/ +template +void PairTableRXKokkos::cleanup_copy() { + // WHY needed: this prevents parent copy from deallocating any arrays + allocated = 0; + cutsq = NULL; + eatom = NULL; + vatom = NULL; + h_table=NULL; d_table=NULL; +} + +namespace LAMMPS_NS { +template class PairTableRXKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class PairTableRXKokkos; +#endif + +} + diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h new file mode 100644 index 0000000000..6f0616cc28 --- /dev/null +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -0,0 +1,269 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(table/rx/kk,PairTableRXKokkos) +PairStyle(table/rx/kk/device,PairTableRXKokkos) +PairStyle(table/rx/kk/host,PairTableRXKokkos) + +#else + +#ifndef LMP_PAIR_TABLE_RX_KOKKOS_H +#define LMP_PAIR_TABLE_RX_KOKKOS_H + +#include "pair_table_rx.h" +#include "pair_kokkos.h" +#include "neigh_list_kokkos.h" +#include "atom_kokkos.h" + +namespace LAMMPS_NS { + +template +struct S_TableRXCompute { + enum {TabStyle = TABSTYLE}; +}; + +template +class PairTableRXComputeFunctor; + +template +class PairTableRXKokkos : public PairTableRX { + public: + + enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER}; + enum {COUL_FLAG=0}; + typedef DeviceType device_type; + + PairTableRXKokkos(class LAMMPS *); + virtual ~PairTableRXKokkos(); + + virtual void compute(int, int); + + template + void compute_style(int, int); + + /*template + KOKKOS_FUNCTION + EV_FLOAT compute_item(const int& i, + const NeighListKokkos &list) const; +*/ + void settings(int, char **); + double init_one(int, int); + void init_style(); + + protected: + enum{LOOKUP,LINEAR,SPLINE,BITMAP}; + + int tabstyle,tablength; + /*struct TableDeviceConst { + typename ArrayTypes::t_ffloat_2d_randomread cutsq; + typename ArrayTypes::t_int_2d_randomread tabindex; + typename ArrayTypes::t_int_1d_randomread nshiftbits,nmask; + typename ArrayTypes::t_ffloat_1d_randomread innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; + };*/ + //Its faster not to use texture fetch if the number of tables is less than 32! + struct TableDeviceConst { + typename ArrayTypes::t_ffloat_2d cutsq; + typename ArrayTypes::t_int_2d tabindex; + typename ArrayTypes::t_int_1d nshiftbits,nmask; + typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; + }; + + struct TableDevice { + typename ArrayTypes::t_ffloat_2d cutsq; + typename ArrayTypes::t_int_2d tabindex; + typename ArrayTypes::t_int_1d nshiftbits,nmask; + typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; + }; + + struct TableHost { + typename ArrayTypes::t_ffloat_2d cutsq; + typename ArrayTypes::t_int_2d tabindex; + typename ArrayTypes::t_int_1d nshiftbits,nmask; + typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; + }; + + TableDeviceConst d_table_const; + TableDevice* d_table; + TableHost* h_table; + + int **tabindex; + F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + + typename ArrayTypes::t_ffloat_2d d_cutsq; + + void allocate(); + + typename ArrayTypes::t_x_array_randomread x; + typename ArrayTypes::t_x_array_const c_x; + typename ArrayTypes::t_f_array f; + typename ArrayTypes::t_int_1d_randomread type; + typename ArrayTypes::t_efloat_1d d_eatom; + typename ArrayTypes::t_virial_array d_vatom; + + protected: + int nlocal,nall,eflag,vflag,neighflag,newton_pair; + + int update_table; + void create_kokkos_tables(); + void cleanup_copy(); + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + return 0; + } + + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + + friend void pair_virial_fdotr_compute(PairTableRXKokkos*); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Pair distance < table inner cutoff + +Two atoms are closer together than the pairwise table allows. + +E: Pair distance > table outer cutoff + +Two atoms are further apart than the pairwise table allows. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Unknown table style in pair_style command + +Style of table is invalid for use with pair_style table command. + +E: Illegal number of pair table entries + +There must be at least 2 table entries. + +E: Invalid pair table length + +Length of read-in pair table is invalid + +E: Invalid pair table cutoff + +Cutoffs in pair_coeff command are not valid with read-in pair table. + +E: Bitmapped table in file does not match requested table + +Setting for bitmapped table in pair_coeff command must match table +in file exactly. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. + +E: Did not find keyword in table file + +Keyword used in pair_coeff command was not found in table file. + +E: Bitmapped table is incorrect length in table file + +Number of table entries is not a correct power of 2. + +E: Invalid keyword in pair table parameters + +Keyword used in list of table parameters is not recognized. + +E: Pair table parameters did not set N + +List of pair table parameters must include N setting. + +E: Pair table cutoffs must all be equal to use with KSpace + +When using pair style table with a long-range KSpace solver, the +cutoffs for all atom type pairs must all be the same, since the +long-range solver starts at that cutoff. + +E: Cannot use chosen neighbor list style with lj/cut/kk + +That style is not supported by Kokkos. + + + + +*/ \ No newline at end of file diff --git a/src/USER-DPD/pair_multi_lucy.h b/src/USER-DPD/pair_multi_lucy.h index f3c67e4fa4..0a2d2f9885 100644 --- a/src/USER-DPD/pair_multi_lucy.h +++ b/src/USER-DPD/pair_multi_lucy.h @@ -18,7 +18,7 @@ PairStyle(multi/lucy,PairMultiLucy) #else #ifndef LMP_PAIR_MULTI_LUCY_H -#define LMP_PAIR_MUTLI_LUCY_H +#define LMP_PAIR_MULTI_LUCY_H #include "pair.h" diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index cd107f1519..431293e823 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -59,8 +59,7 @@ static const char cite_pair_multi_lucy_rx[] = /* ---------------------------------------------------------------------- */ -PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp), - ntables(0), tables(NULL), tabindex(NULL), site1(NULL), site2(NULL) +PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp) { if (lmp->citeme) lmp->citeme->add(cite_pair_multi_lucy_rx); @@ -69,6 +68,9 @@ PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp), ntables = 0; tables = NULL; + tabindex = NULL; + site1 = site2 = NULL; + comm_forward = 1; comm_reverse = 1; diff --git a/src/USER-DPD/pair_multi_lucy_rx.h b/src/USER-DPD/pair_multi_lucy_rx.h index 596a6c684d..2913716c5a 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.h +++ b/src/USER-DPD/pair_multi_lucy_rx.h @@ -18,7 +18,7 @@ PairStyle(multi/lucy/rx,PairMultiLucyRX) #else #ifndef LMP_PAIR_MULTI_LUCY_RX_H -#define LMP_PAIR_MUTLI_LUCY_RX_H +#define LMP_PAIR_MULTI_LUCY_RX_H #include "pair.h" diff --git a/src/pair_table.h b/src/pair_table.h index 6cfd9df832..358491f7cf 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -30,9 +30,9 @@ class PairTable : public Pair { virtual ~PairTable(); virtual void compute(int, int); - void settings(int, char **); + virtual void settings(int, char **); void coeff(int, char **); - double init_one(int, int); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); @@ -58,7 +58,7 @@ class PairTable : public Pair { int **tabindex; - void allocate(); + virtual void allocate(); void read_table(Table *, char *, char *); void param_extract(Table *, char *); void bcast_table(Table *); -- GitLab From f93c62d3e20301ea53e41a5a6f50b8aa9957d942 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 13 Dec 2016 16:54:00 -0700 Subject: [PATCH 008/337] Reverting accidental change --- src/USER-DPD/pair_multi_lucy_rx.cpp | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index 431293e823..cd107f1519 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -59,7 +59,8 @@ static const char cite_pair_multi_lucy_rx[] = /* ---------------------------------------------------------------------- */ -PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp) +PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp), + ntables(0), tables(NULL), tabindex(NULL), site1(NULL), site2(NULL) { if (lmp->citeme) lmp->citeme->add(cite_pair_multi_lucy_rx); @@ -68,9 +69,6 @@ PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp) ntables = 0; tables = NULL; - tabindex = NULL; - site1 = site2 = NULL; - comm_forward = 1; comm_reverse = 1; -- GitLab From 3e2cd6d265db7bbbe97cc2dc00977cead964e67c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 14 Dec 2016 11:46:04 -0700 Subject: [PATCH 009/337] Merging from master to 13Dec16 version --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 1 - src/KOKKOS/pair_exp6_rx_kokkos.cpp | 2 -- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 2 -- src/KOKKOS/pair_table_rx_kokkos.cpp | 35 +---------------------- src/KOKKOS/pair_table_rx_kokkos.h | 10 +------ src/KOKKOS/pair_vashishta_kokkos.cpp | 1 - src/neigh_request.cpp | 1 - src/neigh_request.h | 1 - 8 files changed, 2 insertions(+), 51 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index f7e1fecc09..45da5bf165 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -317,7 +317,6 @@ void PairDPDfdtEnergyKokkos::init_style() if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->full_cluster = 0; } else { error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk"); } diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index a7d5569537..569d131af7 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -87,12 +87,10 @@ void PairExp6rxKokkos::init_style() if (neighflag == FULL) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full_cluster = 0; neighbor->requests[irequest]->ghost = 1; } else if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->full_cluster = 0; neighbor->requests[irequest]->ghost = 1; } else { error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index de70ae86f5..d1a13b12fd 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -101,12 +101,10 @@ void PairMultiLucyRXKokkos::init_style() if (neighflag == FULL) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full_cluster = 0; neighbor->requests[irequest]->ghost = 1; } else if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->full_cluster = 0; neighbor->requests[irequest]->ghost = 1; } else { error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 4c809d98bd..bf32d1c14f 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -96,7 +96,7 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1; + if (neighflag == FULL) no_virial_fdotr_compute = 1; if (eflag || vflag) ev_setup(eflag,vflag); @@ -143,19 +143,6 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); else Kokkos::parallel_for(nlocal,f); - } else if (neighflag == FULLCLUSTER) { - typedef PairComputeFunctor,FULLCLUSTER,false,S_TableRXCompute > - f_type; - f_type f(this,(NeighListKokkos*) list); - #ifdef KOKKOS_HAVE_CUDA - const int teamsize = Kokkos::Impl::is_same::value ? 32 : 1; - #else - const int teamsize = 1; - #endif - const int nteams = (list->inum*+teamsize-1)/teamsize; - Kokkos::TeamPolicy config(nteams,teamsize,NeighClusterSize); - if (eflag || vflag) Kokkos::parallel_reduce(config,f,ev); - else Kokkos::parallel_for(config,f); } } else { if (neighflag == FULL) { @@ -178,19 +165,6 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); else Kokkos::parallel_for(nlocal,f); - } else if (neighflag == FULLCLUSTER) { - typedef PairComputeFunctor,FULLCLUSTER,true,S_TableRXCompute > - f_type; - f_type f(this,(NeighListKokkos*) list); - #ifdef KOKKOS_HAVE_CUDA - const int teamsize = Kokkos::Impl::is_same::value ? 32 : 1; - #else - const int teamsize = 1; - #endif - const int nteams = (list->inum*+teamsize-1)/teamsize; - Kokkos::TeamPolicy config(nteams,teamsize,NeighClusterSize); - if (eflag || vflag) Kokkos::parallel_reduce(config,f,ev); - else Kokkos::parallel_for(config,f); } } @@ -511,19 +485,12 @@ void PairTableRXKokkos::init_style() if (neighflag == FULL) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full_cluster = 0; } else if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->full_cluster = 0; } else if (neighflag == N2) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full_cluster = 0; - } else if (neighflag == FULLCLUSTER) { - neighbor->requests[irequest]->full_cluster = 1; - neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->half = 0; } else { error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/kk"); } diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 6f0616cc28..b379901201 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -41,7 +41,7 @@ template class PairTableRXKokkos : public PairTableRX { public: - enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER}; + enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; enum {COUL_FLAG=0}; typedef DeviceType device_type; @@ -141,45 +141,37 @@ class PairTableRXKokkos : public PairTableRX { friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend void pair_virial_fdotr_compute(PairTableRXKokkos*); }; diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp index 73e4e04f98..bf3b5bae85 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.cpp +++ b/src/KOKKOS/pair_vashishta_kokkos.cpp @@ -603,7 +603,6 @@ void PairVashishtaKokkos::init_style() if (neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full_cluster = 0; if (neighflag == FULL) neighbor->requests[irequest]->ghost = 1; else diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index 4a3eb14933..a8ba8496cd 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -39,7 +39,6 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp) gran = granhistory = 0; respainner = respamiddle = respaouter = 0; half_from_full = 0; - full_cluster = 0; // only set when command = 1; diff --git a/src/neigh_request.h b/src/neigh_request.h index 0b561710e7..62cb11f830 100644 --- a/src/neigh_request.h +++ b/src/neigh_request.h @@ -47,7 +47,6 @@ class NeighRequest : protected Pointers { int respainner; // 1 if a rRESPA inner list int respamiddle; // 1 if a rRESPA middle list int respaouter; // 1 if a rRESPA outer list - int full_cluster; // only used by Kokkos pair styles // command_style only set if command = 1 // allows print_pair_info() to access command name -- GitLab From a9d26b3f4aadbf8e7a7aa91190d513b6a02217d2 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 14 Dec 2016 12:58:02 -0700 Subject: [PATCH 010/337] Updates to Kokkos files --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 143 ++++++++++++++--------- src/KOKKOS/fix_eos_table_rx_kokkos.h | 21 ++++ src/KOKKOS/pair_exp6_rx_kokkos.cpp | 16 ++- src/KOKKOS/pair_exp6_rx_kokkos.h | 2 + src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 33 +++--- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 2 + 6 files changed, 145 insertions(+), 72 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index a1e0b1a07d..faf490fcc0 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -42,6 +42,9 @@ FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + + k_error_flag = DAT::tdual_int_scalar("fix:error_flag"); + k_warning_flag = DAT::tdual_int_scalar("fix:warning_flag"); } /* ---------------------------------------------------------------------- */ @@ -65,22 +68,33 @@ void FixEOStableRXKokkos::setup(int vflag) dpdTheta= atomKK->k_dpdTheta.view(); uCG = atomKK->k_uCG.view(); uCGnew = atomKK->k_uCGnew.view(); - double duChem; - for (int i = 0; i < nlocal; i++) // parallel_for - if (mask[i] & groupbit){ - duChem = uCG[i] - uCGnew[i]; - uChem[i] += duChem; - uCG[i] = 0.0; - uCGnew[i] = 0.0; - } + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); // Communicate the updated momenta and velocities to all nodes comm->forward_comm_fix(this); - for (int i = 0; i < nlocal; i++) // parallel_for - if (mask[i] & groupbit) - temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + + error_check(); +} + +template +KOKKOS_INLINE_FUNCTION +void FixEOStableRXKokkos::operator()(TagFixEOStableRXSetup, const int &i) const { + if (mask[i] & groupbit) { + const double duChem = uCG[i] - uCGnew[i]; + uChem[i] += duChem; + uCG[i] = 0.0; + uCGnew[i] = 0.0; + } +} + +template +KOKKOS_INLINE_FUNCTION +void FixEOStableRXKokkos::operator()(TagFixEOStableRXTemperatureLookup, const int &i) const { + if (mask[i] & groupbit) + temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); } /* ---------------------------------------------------------------------- */ @@ -94,25 +108,28 @@ void FixEOStableRXKokkos::init() uMech = atomKK->k_uMech.view(); uChem = atomKK->k_uChem.view(); dpdTheta= atomKK->k_dpdTheta.view(); - double tmp; - if(this->restart_reset){ - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); - } else { - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) { - if(dpdTheta[i] <= 0.0) - error->one(FLERR,"Internal temperature <= zero"); - energy_lookup(i,dpdTheta[i],tmp); - uCond[i] = tmp / 2.0; - uMech[i] = tmp / 2.0; - uChem[i] = 0.0; - } - } + if (this->restart_reset) + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + + error_check(); } +template +KOKKOS_INLINE_FUNCTION +void FixEOStableRXKokkos::operator()(TagFixEOStableRXInit, const int &i) const { + double tmp; + if (mask[i] & groupbit) { + if(dpdTheta[i] <= 0.0) + k_error_flag.d_view() = 1; + energy_lookup(i,dpdTheta[i],tmp); + uCond[i] = tmp / 2.0; + uMech[i] = tmp / 2.0; + uChem[i] = 0.0; + } +} /* ---------------------------------------------------------------------- */ @@ -126,12 +143,19 @@ void FixEOStableRXKokkos::post_integrate() uChem = atomKK->k_uChem.view(); dpdTheta= atomKK->k_dpdTheta.view(); - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit){ - temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); - if(dpdTheta[i] <= 0.0) - error->one(FLERR,"Internal temperature <= zero"); - } + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + + error_check(); +} + +template +KOKKOS_INLINE_FUNCTION +void FixEOStableRXKokkos::operator()(TagFixEOStableRXTemperatureLookup2, const int &i) const { + if (mask[i] & groupbit){ + temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); + if (dpdTheta[i] <= 0.0) + k_error_flag.d_view() = 1; + } } /* ---------------------------------------------------------------------- */ @@ -152,23 +176,14 @@ void FixEOStableRXKokkos::end_of_step() // Communicate the ghost uCGnew comm->reverse_comm_fix(this); - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit){ - duChem = uCG[i] - uCGnew[i]; - uChem[i] += duChem; - uCG[i] = 0.0; - uCGnew[i] = 0.0; - } + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); // Communicate the updated momenta and velocities to all nodes comm->forward_comm_fix(this); - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit){ - temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); - if(dpdTheta[i] <= 0.0) - error->one(FLERR,"Internal temperature <= zero"); - } + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + + error_check(); } /* ---------------------------------------------------------------------- @@ -242,13 +257,11 @@ void FixEOStableRXKokkos::temperature_lookup(int id, double ui, doub // Apply the Secant Method for(it=0; itone(FLERR,"NaN detected in secant solver."); + if(isnan(f1) || isnan(f2)) k_error_flag.d_view() = 2; temp = t1; temp = MAX(temp,tb->lo); temp = MIN(temp,tb->hi); - char str[256]; - sprintf(str,"Secant solver did not converge because table bounds were exceeded: it=%d id=%d ui=%lf thetai=%lf t1=%lf t2=%lf f1=%lf f2=%lf dpdTheta=%lf\n",it,id,ui,thetai,t1,t2,f1,f2,temp); - error->warning(FLERR,str); + k_warning_flag.d_view() = 1; break; } temp = t2 - f2*(t2-t1)/(f2-f1); @@ -260,11 +273,9 @@ void FixEOStableRXKokkos::temperature_lookup(int id, double ui, doub f2 = u2 - ui; } if(it==maxit){ - char str[256]; - sprintf(str,"Maxit exceeded in secant solver: id=%d ui=%lf thetai=%lf t1=%lf t2=%lf f1=%lf f2=%lf\n",id,ui,thetai,t1,t2,f1,f2); if(isnan(f1) || isnan(f2) || isnan(ui) || isnan(thetai) || isnan(t1) || isnan(t2)) - error->one(FLERR,"NaN detected in secant solver."); - error->one(FLERR,str); + k_error_flag.d_view() = 2; + k_error_flag.d_view() = 3; } thetai = temp; } @@ -346,6 +357,30 @@ void FixEOStableRXKokkos::unpack_reverse_comm(int n, int *list, doub /* ---------------------------------------------------------------------- */ +template +void FixEOStableRXKokkos::error_check() +{ + k_error_flag.template modify(); + k_error_flag.template sync(); + if (k_error_flag.h_view() == 1) + error->one(FLERR,"Internal temperature <= zero"); + else if (k_error_flag.h_view() == 2) + error->one(FLERR,"NaN detected in secant solver."); + else if (k_error_flag.h_view() == 3) + error->one(FLERR,"Maxit exceeded in secant solver."); + + k_warning_flag.template modify(); + k_warning_flag.template sync(); + if (k_warning_flag.h_view()) { + error->warning(FLERR,"Secant solver did not converge because table bounds were exceeded."); + k_warning_flag.h_view() = 0; + k_warning_flag.template modify(); + k_warning_flag.template sync(); + } +} + +/* ---------------------------------------------------------------------- */ + namespace LAMMPS_NS { template class FixEOStableRXKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 9eccd67c54..9b0ca366a0 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -27,6 +27,11 @@ FixStyle(eos/table/rx/kk/host,FixEOStableRXKokkos) namespace LAMMPS_NS { +struct TagFixEOStableRXInit{}; +struct TagFixEOStableRXSetup{}; +struct TagFixEOStableRXTemperatureLookup{}; +struct TagFixEOStableRXTemperatureLookup2{}; + template class FixEOStableRXKokkos : public FixEOStableRX { public: @@ -41,6 +46,18 @@ class FixEOStableRXKokkos : public FixEOStableRX { void post_integrate(); void end_of_step(); + KOKKOS_INLINE_FUNCTION + void operator()(TagFixEOStableRXInit, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixEOStableRXSetup, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixEOStableRXTemperatureLookup, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixEOStableRXTemperatureLookup2, const int&) const; + KOKKOS_INLINE_FUNCTION void energy_lookup(int, double, double &) const; @@ -59,12 +76,16 @@ class FixEOStableRXKokkos : public FixEOStableRX { //Table *tables, *tables2; void allocate(); + void error_check(); //double *dHf; typename AT::t_int_1d mask; typename AT::t_efloat_1d uCond,uMech,uChem,uCG,uCGnew,rho,dpdTheta,duChem; + DAT::tdual_int_scalar k_error_flag; + DAT::tdual_int_scalar k_warning_flag; + int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); int pack_forward_comm(int , int *, double *, int, int *); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 569d131af7..c46f3d037d 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -56,6 +56,8 @@ PairExp6rxKokkos::PairExp6rxKokkos(LAMMPS *lmp) : PairExp6rx(lmp) execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + + k_error_flag = DAT::tdual_int_scalar("pair:error_flag"); } /* ---------------------------------------------------------------------- */ @@ -168,6 +170,11 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); } + k_error_flag.template modify(); + k_error_flag.template sync(); + if (k_error_flag.h_view()) + error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); d_numneigh = k_list->d_numneigh; @@ -184,6 +191,11 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + k_error_flag.template modify(); + k_error_flag.template sync(); + if (k_error_flag.h_view()) + error->all(FLERR,"alpha_ij is 6.0 in pair exp6"); + if (eflag_global) eng_vdwl += ev.evdwl; if (vflag_global) { virial[0] += ev.v[0]; @@ -358,7 +370,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxComputeall(FLERR,"alpha_ij is 6.0 in pair exp6"); + k_error_flag.d_view() = 1; // A3. Compute some convenient quantities for evaluating the force rminv = 1.0/rmOld12_ij; @@ -774,7 +786,7 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double } } if(nTotal < 1e-8 || nTotal_old < 1e-8) - error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + k_error_flag.d_view() = 1; // Compute the mole fraction of molecules within the fluid portion of the particle (One Fluid Approximation) fractionOFA_old = nTotalOFA_old / nTotal_old; diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index b0fbd3d9e5..366cf99d75 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -103,6 +103,8 @@ class PairExp6rxKokkos : public PairExp6rx { DAT::t_efloat_1d d_eatom; DAT::t_virial_array d_vatom; + DAT::tdual_int_scalar k_error_flag; + typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d_randomread d_ilist; typename AT::t_int_1d_randomread d_numneigh; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index d1a13b12fd..bea7cb6b0b 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -70,6 +70,8 @@ PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMult execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + + k_error_flag = DAT::tdual_int_scalar("pair:error_flag"); } /* ---------------------------------------------------------------------- */ @@ -180,6 +182,15 @@ void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + k_error_flag.template modify(); + k_error_flag.template sync(); + if (k_error_flag.h_view() == 1) + error->one(FLERR,"Density < table inner cutoff"); + else if (k_error_flag.h_view() == 2) + error->one(FLERR,"Density > table outer cutoff"); + else if (k_error_flag.h_view() == 3) + error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); + if (eflag_global) eng_vdwl += ev.evdwl; if (vflag_global) { virial[0] += ev.v[0]; @@ -265,19 +276,13 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeinnersq || rho[j]*rho[j] < tb->innersq){ - //printf("Table inner cutoff = %lf\n",sqrt(tb->innersq)); - //printf("rho[%d]=%lf\n",i,rho[i]); - //printf("rho[%d]=%lf\n",j,rho[j]); - error->one(FLERR,"Density < table inner cutoff"); + k_error_flag.d_view() = 1; } if (tabstyle == LOOKUP) { itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); if (itable >= tlm1 || jtable >= tlm1){ - //printf("Table outer index = %d\n",tlm1); - //printf("itableIndex=%d rho[%d]=%lf\n",itable,i,rho[i]); - //printf("jtableIndex=%d rho[%d]=%lf\n",jtable,j,rho[j]); - error->one(FLERR,"Density > table outer cutoff"); + k_error_flag.d_view() = 2; } A_i = tb->f[itable]; A_j = tb->f[jtable]; @@ -290,10 +295,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute ((rho[i]*rho[i] - tb->innersq) * tb->invdelta); jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); if (itable >= tlm1 || jtable >= tlm1){ - //printf("Table outer index = %d\n",tlm1); - //printf("itableIndex=%d rho[%d]=%lf\n",itable,i,rho[i]); - //printf("jtableIndex=%d rho[%d]=%lf\n",jtable,j,rho[j]); - error->one(FLERR,"Density > table outer cutoff"); + k_error_flag.d_view() = 2; } if(itable<0) itable=0; if(itable>=tlm1) itable=tlm1; @@ -314,7 +316,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeone(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); + } else k_error_flag.d_view() = 3; if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpair; else fpair = (sqrt(fractionOld1_i*fractionOld2_j) + sqrt(fractionOld2_i*fractionOld1_j))*fpair; @@ -341,13 +343,12 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputee[itable]; else if (tabstyle == LINEAR){ if (itable >= tlm1){ - //printf("itableIndex=%d rho[%d]=%lf\n",itable,i,rho[i]); - error->one(FLERR,"Density > table outer cutoff"); + k_error_flag.d_view() = 2; } if(itable==0) fraction_i=0.0; else fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); evdwl = tb->e[itable] + fraction_i*tb->de[itable]; - } else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); + } else k_error_flag.d_view() = 3; evdwl *=(pi*d_cutsq(itype,itype)*d_cutsq(itype,itype))/84.0; evdwlOld = fractionOld1_i*evdwl; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index 74a10ddee1..ff22516eb1 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -130,6 +130,8 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { typename AT::t_int_1d_randomread d_ilist; typename AT::t_int_1d_randomread d_numneigh; + DAT::tdual_int_scalar k_error_flag; + typename AT::tdual_ffloat_2d k_cutsq; typename AT::t_ffloat_2d d_cutsq; -- GitLab From c0d6cbbdd3f135578b584525c92e447c663e2e1b Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 15 Dec 2016 11:18:50 -0700 Subject: [PATCH 011/337] Updates to Kokkos files --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 72 ++++ src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 2 +- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 3 + src/KOKKOS/pair_exp6_rx_kokkos.cpp | 68 ++- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 492 ++++++++++++++-------- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 79 +++- src/USER-DPD/fix_eos_table_rx.cpp | 2 + src/USER-DPD/pair_multi_lucy_rx.cpp | 2 + src/USER-DPD/pair_table_rx.cpp | 2 + src/atom_masks.h | 12 + 10 files changed, 534 insertions(+), 200 deletions(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index c79559172f..58fc9c46c3 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1801,6 +1801,15 @@ void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask) if (mask & TYPE_MASK) atomKK->k_type.sync(); if (mask & MASK_MASK) atomKK->k_mask.sync(); if (mask & IMAGE_MASK) atomKK->k_image.sync(); + if (mask & DPDRHO_MASK) atomKK->k_rho.sync(); + if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.sync(); + if (mask & UCOND_MASK) atomKK->k_uCond.sync(); + if (mask & UMECH_MASK) atomKK->k_uMech.sync(); + if (mask & UCHEM_MASK) atomKK->k_uChem.sync(); + if (mask & UCG_MASK) atomKK->k_uCG.sync(); + if (mask & UCGNEW_MASK) atomKK->k_uCGnew.sync(); + if (mask & DUCHEM_MASK) atomKK->k_duChem.sync(); + if (mask & DVECTOR_MASK) atomKK->k_dvector.sync(); } else { if (mask & X_MASK) atomKK->k_x.sync(); if (mask & V_MASK) atomKK->k_v.sync(); @@ -1809,6 +1818,15 @@ void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask) if (mask & TYPE_MASK) atomKK->k_type.sync(); if (mask & MASK_MASK) atomKK->k_mask.sync(); if (mask & IMAGE_MASK) atomKK->k_image.sync(); + if (mask & DPDRHO_MASK) atomKK->k_rho.sync(); + if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.sync(); + if (mask & UCOND_MASK) atomKK->k_uCond.sync(); + if (mask & UMECH_MASK) atomKK->k_uMech.sync(); + if (mask & UCHEM_MASK) atomKK->k_uChem.sync(); + if (mask & UCG_MASK) atomKK->k_uCG.sync(); + if (mask & UCGNEW_MASK) atomKK->k_uCGnew.sync(); + if (mask & DUCHEM_MASK) atomKK->k_duChem.sync(); + if (mask & DVECTOR_MASK) atomKK->k_dvector.sync(); } } @@ -1831,6 +1849,24 @@ void AtomVecDPDKokkos::sync_overlapping_device(ExecutionSpace space, unsigned in perform_async_copy(atomKK->k_mask,space); if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) perform_async_copy(atomKK->k_image,space); + if ((mask & DPDRHO_MASK) && atomKK->k_rho.need_sync()) + perform_async_copy(atomKK->k_rho,space); + if ((mask & DPDTHETA_MASK) && atomKK->k_dpdTheta.need_sync()) + perform_async_copy(atomKK->k_dpdTheta,space); + if ((mask & UCOND_MASK) && atomKK->k_uCond.need_sync()) + perform_async_copy(atomKK->k_uCond,space); + if ((mask & UMECH_MASK) && atomKK->k_uMech.need_sync()) + perform_async_copy(atomKK->k_uMech,space); + if ((mask & UCHEM_MASK) && atomKK->k_uChem.need_sync()) + perform_async_copy(atomKK->k_uChem,space); + if ((mask & UCG_MASK) && atomKK->k_uCG.need_sync()) + perform_async_copy(atomKK->k_uCG,space); + if ((mask & UCGNEW_MASK) && atomKK->k_uCGnew.need_sync()) + perform_async_copy(atomKK->k_uCGnew,space); + if ((mask & DUCHEM_MASK) && atomKK->k_duChem.need_sync()) + perform_async_copy(atomKK->k_duChem,space); + if ((mask & DVECTOR_MASK) && atomKK->k_dvector.need_sync()) + perform_async_copy(atomKK->k_dvector,space); } else { if ((mask & X_MASK) && atomKK->k_x.need_sync()) perform_async_copy(atomKK->k_x,space); @@ -1846,6 +1882,24 @@ void AtomVecDPDKokkos::sync_overlapping_device(ExecutionSpace space, unsigned in perform_async_copy(atomKK->k_mask,space); if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) perform_async_copy(atomKK->k_image,space); + if ((mask & DPDRHO_MASK) && atomKK->k_rho.need_sync()) + perform_async_copy(atomKK->k_rho,space); + if ((mask & DPDTHETA_MASK) && atomKK->k_dpdTheta.need_sync()) + perform_async_copy(atomKK->k_dpdTheta,space); + if ((mask & UCOND_MASK) && atomKK->k_uCond.need_sync()) + perform_async_copy(atomKK->k_uCond,space); + if ((mask & UMECH_MASK) && atomKK->k_uMech.need_sync()) + perform_async_copy(atomKK->k_uMech,space); + if ((mask & UCHEM_MASK) && atomKK->k_uChem.need_sync()) + perform_async_copy(atomKK->k_uChem,space); + if ((mask & UCG_MASK) && atomKK->k_uCG.need_sync()) + perform_async_copy(atomKK->k_uCG,space); + if ((mask & UCGNEW_MASK) && atomKK->k_uCGnew.need_sync()) + perform_async_copy(atomKK->k_uCGnew,space); + if ((mask & DUCHEM_MASK) && atomKK->k_duChem.need_sync()) + perform_async_copy(atomKK->k_duChem,space); + if ((mask & DVECTOR_MASK) && atomKK->k_dvector.need_sync()) + perform_async_copy(atomKK->k_dvector,space); } } @@ -1861,6 +1915,15 @@ void AtomVecDPDKokkos::modified(ExecutionSpace space, unsigned int mask) if (mask & TYPE_MASK) atomKK->k_type.modify(); if (mask & MASK_MASK) atomKK->k_mask.modify(); if (mask & IMAGE_MASK) atomKK->k_image.modify(); + if (mask & DPDRHO_MASK) atomKK->k_rho.modify(); + if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.modify(); + if (mask & UCOND_MASK) atomKK->k_uCond.modify(); + if (mask & UMECH_MASK) atomKK->k_uMech.modify(); + if (mask & UCHEM_MASK) atomKK->k_uChem.modify(); + if (mask & UCG_MASK) atomKK->k_uCG.modify(); + if (mask & UCGNEW_MASK) atomKK->k_uCGnew.modify(); + if (mask & DUCHEM_MASK) atomKK->k_duChem.modify(); + if (mask & DVECTOR_MASK) atomKK->k_dvector.modify(); } else { if (mask & X_MASK) atomKK->k_x.modify(); if (mask & V_MASK) atomKK->k_v.modify(); @@ -1869,6 +1932,15 @@ void AtomVecDPDKokkos::modified(ExecutionSpace space, unsigned int mask) if (mask & TYPE_MASK) atomKK->k_type.modify(); if (mask & MASK_MASK) atomKK->k_mask.modify(); if (mask & IMAGE_MASK) atomKK->k_image.modify(); + if (mask & DPDRHO_MASK) atomKK->k_rho.modify(); + if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.modify(); + if (mask & UCOND_MASK) atomKK->k_uCond.modify(); + if (mask & UMECH_MASK) atomKK->k_uMech.modify(); + if (mask & UCHEM_MASK) atomKK->k_uChem.modify(); + if (mask & UCG_MASK) atomKK->k_uCG.modify(); + if (mask & UCGNEW_MASK) atomKK->k_uCGnew.modify(); + if (mask & DUCHEM_MASK) atomKK->k_duChem.modify(); + if (mask & DVECTOR_MASK) atomKK->k_dvector.modify(); } } diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index faf490fcc0..75e9b292f9 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -52,7 +52,7 @@ FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char template FixEOStableRXKokkos::~FixEOStableRXKokkos() { - + if (copymode) return; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 45da5bf165..0bfbb9491e 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -52,6 +52,8 @@ PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : PairDP { atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | TAG_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; cutsq = NULL; } @@ -357,6 +359,7 @@ double PairDPDfdtEnergyKokkos::init_one(int i, int j) m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone; } k_cutsq.h_view(i,j) = cutone*cutone; + k_cutsq.h_view(j,i) = k_cutsq.h_view(i,j); k_cutsq.template modify(); return cutone; diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index c46f3d037d..7e74f39ef0 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -54,8 +54,8 @@ PairExp6rxKokkos::PairExp6rxKokkos(LAMMPS *lmp) : PairExp6rx(lmp) { atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; - datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; k_error_flag = DAT::tdual_int_scalar("pair:error_flag"); } @@ -104,6 +104,8 @@ void PairExp6rxKokkos::init_style() template void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) { + copymode = 1; + eflag = eflag_in; vflag = vflag_in; @@ -141,7 +143,9 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) special_coul[3] = force->special_coul[3]; newton_pair = force->newton_pair; - copymode = 1; + atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); + if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); + else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); // Initialize the Exp6 parameter data for both the local // and ghost atoms. Make the parameter data persistent @@ -185,10 +189,22 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) EV_FLOAT ev; - if (evflag) { - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - } else { - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } k_error_flag.template modify(); @@ -246,6 +262,12 @@ template template KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii, EV_FLOAT& ev) const { + + // These arrays are atomic for Half/Thread neighbor style + Kokkos::View::value> > a_f = f; + Kokkos::View::value> > a_uCG = uCG; + Kokkos::View::value> > a_uCGnew = uCGnew; + int i,j,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; double rsq,r2inv,r6inv,forceExp6,factor_lj; @@ -287,6 +309,12 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxComputetemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } } } + + a_f(i,0) += fx_i; + a_f(i,1) += fy_i; + a_f(i,2) += fz_i; + a_uCG[i] += uCG_i; + a_uCGnew[i] += uCGnew_i; } template diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index bea7cb6b0b..03bbaf9907 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -68,8 +68,14 @@ PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMult atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; - datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; + + update_table = 0; + ntables = 0; + tables = NULL; + h_table = new TableHost(); + d_table = new TableDevice(); k_error_flag = DAT::tdual_int_scalar("pair:error_flag"); } @@ -79,7 +85,10 @@ PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMult template PairMultiLucyRXKokkos::~PairMultiLucyRXKokkos() { + if (copymode) return; + delete h_table; + delete d_table; } /* ---------------------------------------------------------------------- */ @@ -109,7 +118,7 @@ void PairMultiLucyRXKokkos::init_style() neighbor->requests[irequest]->half = 1; neighbor->requests[irequest]->ghost = 1; } else { - error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + error->all(FLERR,"Cannot use chosen neighbor list style with multi/lucy/rx/kk"); } } @@ -118,6 +127,23 @@ void PairMultiLucyRXKokkos::init_style() template void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) { + if (update_table) + create_kokkos_tables(); + + if (tabstyle == LOOKUP) + compute_style(eflag_in,vflag_in); + else if(tabstyle == LINEAR) + compute_style(eflag_in,vflag_in); +} + +/* ---------------------------------------------------------------------- */ + +template +template +void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in) +{ + copymode = 1; + eflag = eflag_in; vflag = vflag_in; @@ -145,10 +171,14 @@ void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) x = atomKK->k_x.view(); f = atomKK->k_f.view(); type = atomKK->k_type.view(); + rho = atomKK->k_rho.view(); uCG = atomKK->k_uCG.view(); uCGnew = atomKK->k_uCGnew.view(); dvector = atomKK->k_dvector.view(); - rho = atomKK->k_rho.view(); + + atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DPDRHO_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); + if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); + else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); nlocal = atom->nlocal; int nghost = atom->nghost; @@ -176,10 +206,22 @@ void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) EV_FLOAT ev; - if (evflag) { - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - } else { - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } k_error_flag.template modify(); @@ -223,9 +265,13 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXgetParams, } template -template +template KOKKOS_INLINE_FUNCTION -void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii, EV_FLOAT& ev) const { +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii, EV_FLOAT& ev) const { + + // The f array is atomic for Half/Thread neighbor style + Kokkos::View::value> > a_f = f; + int i,j,jj,inum,jnum,itype,jtype,itable; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; double rsq; @@ -239,8 +285,6 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXComputeinnersq || rho[j]*rho[j] < tb->innersq){ + //tb = &tables[tabindex[itype][jtype]]; + const int tidx = d_table_const.tabindex(itype,jtype); + //if (rho[i]*rho[i] < tb->innersq || rho[j]*rho[j] < tb->innersq){ + if (rho[i]*rho[i] < d_table_const.innersq(tidx) || rho[j]*rho[j] < d_table_const.innersq(tidx)){ k_error_flag.d_view() = 1; } - if (tabstyle == LOOKUP) { - itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); - jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); + if (TABSTYLE == LOOKUP) { + //itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); + itable = static_cast (((rho[i]*rho[i]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); + jtable = static_cast (((rho[j]*rho[j]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); if (itable >= tlm1 || jtable >= tlm1){ k_error_flag.d_view() = 2; } - A_i = tb->f[itable]; - A_j = tb->f[jtable]; + //A_i = tb->f[itable]; + A_i = d_table_const.f(tidx,itable); + //A_j = tb->f[jtable]; + A_j = d_table_const.f(tidx,jtable); const double rfactor = 1.0-sqrt(rsq/d_cutsq(itype,jtype)); fpair = 0.5*(A_i + A_j)*(4.0-3.0*rfactor)*rfactor*rfactor*rfactor; fpair /= sqrt(rsq); - } else if (tabstyle == LINEAR) { - itable = static_cast ((rho[i]*rho[i] - tb->innersq) * tb->invdelta); - jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); + } else if (TABSTYLE == LINEAR) { + //itable = static_cast ((rho[i]*rho[i] - tb->innersq) * tb->invdelta); + itable = static_cast ((rho[i]*rho[i] - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); + jtable = static_cast ((rho[j]*rho[j] - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); if (itable >= tlm1 || jtable >= tlm1){ k_error_flag.d_view() = 2; } @@ -302,15 +354,19 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute=tlm1)jtable=tlm1; - fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); - fraction_j = (((rho[j]*rho[j]) - tb->rsq[jtable]) * tb->invdelta); + //fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); + fraction_i = (((rho[i]*rho[i]) - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx)); + //fraction_j = (((rho[j]*rho[j]) - tb->rsq[jtable]) * tb->invdelta); + fraction_j = (((rho[j]*rho[j]) - d_table_const.rsq(tidx,jtable)) * d_table_const.invdelta(tidx)); if(itable==0) fraction_i=0.0; if(itable==tlm1) fraction_i=0.0; if(jtable==0) fraction_j=0.0; if(jtable==tlm1) fraction_j=0.0; - A_i = tb->f[itable] + fraction_i*tb->df[itable]; - A_j = tb->f[jtable] + fraction_j*tb->df[jtable]; + //A_i = tb->f[itable] + fraction_i*tb->df[itable]; + A_i = d_table_const.f(tidx,itable) + fraction_i*d_table_const.df(tidx,itable); + //A_j = tb->f[jtable] + fraction_j*tb->df[jtable]; + A_j = d_table_const.f(tidx,jtable) + fraction_j*d_table_const.df(tidx,jtable); const double rfactor = 1.0-sqrt(rsq/d_cutsq(itype,jtype)); fpair = 0.5*(A_i + A_j)*(4.0-3.0*rfactor)*rfactor*rfactor*rfactor; @@ -325,29 +381,34 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputetemplate ev_tally(ev,i,j,0.0,fpair,delx,dely,delz); } } - f(i,0) += fx_i; - f(i,1) += fy_i; - f(i,2) += fz_i; - - tb = &tables[tabindex[itype][itype]]; - itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); - if (tabstyle == LOOKUP) evdwl = tb->e[itable]; - else if (tabstyle == LINEAR){ + a_f(i,0) += fx_i; + a_f(i,1) += fy_i; + a_f(i,2) += fz_i; + + //tb = &tables[tabindex[itype][itype]]; + const int tidx = d_table_const.tabindex(itype,itype); + //itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); + itable = static_cast (((rho[i]*rho[i]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (TABSTYLE == LOOKUP) evdwl = tb->e[itable]; + if (TABSTYLE == LOOKUP) evdwl = d_table_const.e(tidx,itable); + else if (TABSTYLE == LINEAR){ if (itable >= tlm1){ k_error_flag.d_view() = 2; } if(itable==0) fraction_i=0.0; - else fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); - evdwl = tb->e[itable] + fraction_i*tb->de[itable]; + //else fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); + else fraction_i = (((rho[i]*rho[i]) - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx)); + //evdwl = tb->e[itable] + fraction_i*tb->de[itable]; + evdwl = d_table_const.e(tidx,itable); + fraction_i*d_table_const.de(tidx,itable); } else k_error_flag.d_view() = 3; evdwl *=(pi*d_cutsq(itype,itype)*d_cutsq(itype,itype))/84.0; @@ -364,121 +425,11 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute -template +template KOKKOS_INLINE_FUNCTION -void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii) const { +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii) const { EV_FLOAT ev; - this->template operator()(TagPairMultiLucyRXCompute(), ii, ev); -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -template -void PairMultiLucyRXKokkos::coeff(int narg, char **arg) -{ - if (narg != 6 && narg != 7) error->all(FLERR,"Illegal pair_coeff command"); - - bool rx_flag = false; - for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true; - if (!rx_flag) error->all(FLERR,"PairMultiLucyRXKokkos requires a fix rx command."); - - if (!allocated) allocate(); - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - int me; - MPI_Comm_rank(world,&me); - tables = (Table *) - memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables"); - Table *tb = &tables[ntables]; - null_table(tb); - if (me == 0) read_table(tb,arg[2],arg[3]); - bcast_table(tb); - - nspecies = atom->nspecies_dpd; - int n; - n = strlen(arg[3]) + 1; - site1 = new char[n]; - strcpy(site1,arg[4]); - - n = strlen(arg[4]) + 1; - site2 = new char[n]; - strcpy(site2,arg[5]); - - // set table cutoff - - if (narg == 7) tb->cut = force->numeric(FLERR,arg[6]); - else if (tb->rflag) tb->cut = tb->rhi; - else tb->cut = tb->rfile[tb->ninput-1]; - - // error check on table parameters - // insure cutoff is within table - - if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); - if (tb->rflag == 0) { - rho_0 = tb->rfile[0]; - } else { - rho_0 = tb->rlo; - } - - tb->match = 0; - if (tabstyle == LINEAR && tb->ninput == tablength && - tb->rflag == RSQ) tb->match = 1; - - // spline read-in values and compute r,e,f vectors within table - - if (tb->match == 0) spline_table(tb); - compute_table(tb); - - // store ptr to table in tabindex - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - tabindex[i][j] = ntables; - setflag[i][j] = 1; - count++; - } - } - - if (count == 0) error->all(FLERR,"Illegal pair_coeff command"); - ntables++; - - // Match site* to isite values. - - if (strcmp(site1, "1fluid") == 0) - isite1 = oneFluidParameter; - else { - isite1 = nspecies; - for (int ispecies = 0; ispecies < nspecies; ++ispecies) - if (strcmp(site1, atom->dname[ispecies]) == 0){ - isite1 = ispecies; - break; - } - - if (isite1 == nspecies) - error->all(FLERR,"Pair_multi_lucy_rx site1 is invalid."); - } - - if (strcmp(site2, "1fluid") == 0) - isite2 = oneFluidParameter; - else { - isite2 = nspecies; - for (int ispecies = 0; ispecies < nspecies; ++ispecies) - if (strcmp(site2, atom->dname[ispecies]) == 0){ - isite2 = ispecies; - break; - } - - if (isite2 == nspecies) - error->all(FLERR,"Pair_multi_lucy_rx site2 is invalid."); - } - + this->template operator()(TagPairMultiLucyRXCompute(), ii, ev); } /* ---------------------------------------------------------------------- */ @@ -486,12 +437,16 @@ void PairMultiLucyRXKokkos::coeff(int narg, char **arg) template void PairMultiLucyRXKokkos::computeLocalDensity() { + copymode = 1; + x = atomKK->k_x.view(); type = atomKK->k_type.view(); rho = atomKK->k_rho.view(); + h_rho = atomKK->k_rho.h_view; nlocal = atom->nlocal; - //sync + atomKK->sync(execution_space,X_MASK | TYPE_MASK | DPDRHO_MASK); + atomKK->modified(execution_space,DPDRHO_MASK); const int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); @@ -514,16 +469,34 @@ void PairMultiLucyRXKokkos::computeLocalDensity() if (newton_pair) m += atom->nghost; Kokkos::parallel_for(Kokkos::RangePolicy(0,m),*this); -// rho = density at each atom -// loop over neighbors of my atoms - if (newton_pair) - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + // rho = density at each atom + // loop over neighbors of my atoms + + if (neighflag == HALF) { + if (newton_pair) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else if (neighflag == HALFTHREAD) { + if (newton_pair) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + + // communicate and sum densities (on the host) - if (newton_pair) comm->reverse_comm_pair(this); + if (newton_pair) { + atomKK->modified(execution_space,DPDRHO_MASK); + atomKK->sync(Host,DPDRHO_MASK); + comm->reverse_comm_pair(this); + atomKK->modified(Host,DPDRHO_MASK); + atomKK->sync(execution_space,DPDRHO_MASK); + } comm->forward_comm_pair(this); + + copymode = 0; } template @@ -536,6 +509,10 @@ template template KOKKOS_INLINE_FUNCTION void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLocalDensity, const int &ii) const { + + // The rho array is atomic for Half/Thread neighbor style + Kokkos::View::value> > a_rho = rho; + const int i = d_ilist[ii]; const double xtmp = x(i,0); @@ -567,7 +544,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double factor = factor_type11*(1.0 + 1.5*r_over_rcut)*tmpFactor4; rho_i += factor; if (NEWTON_PAIR || j < nlocal) - rho[j] += factor; + a_rho[j] += factor; } else if (rsq < d_cutsq(itype,jtype)) { const double rcut = sqrt(d_cutsq(itype,jtype)); const double tmpFactor = 1.0-sqrt(rsq)/rcut; @@ -575,12 +552,12 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; rho_i += factor; if (NEWTON_PAIR || j < nlocal) - rho[j] += factor; + a_rho[j] += factor; } } } - rho[i] = rho_i; + a_rho[i] = rho_i; } /* ---------------------------------------------------------------------- */ @@ -630,16 +607,53 @@ void PairMultiLucyRXKokkos::getParams(int id, double &fractionOld1, /* ---------------------------------------------------------------------- */ +template +int PairMultiLucyRXKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf, + int pbc_flag, int *pbc) +{ + d_sendlist = k_sendlist.view(); + iswap = iswap_in; + v_buf = buf.view(); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + DeviceType::fence(); + return n; +} + +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXPackForwardComm, const int &i) const { + int j = d_sendlist(iswap, i); + v_buf[i] = rho[j]; +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::unpack_forward_comm_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf) +{ + first = first_in; + v_buf = buf.view(); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + DeviceType::fence(); +} + +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXUnpackForwardComm, const int &i) const { + rho[i + first] = v_buf[i]; +} + +/* ---------------------------------------------------------------------- */ + template int PairMultiLucyRXKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { int i,j,m; - rho = atomKK->k_rho.view(); m = 0; for (i = 0; i < n; i++) { j = list[i]; - buf[m++] = rho[j]; + buf[m++] = h_rho[j]; } return m; } @@ -650,11 +664,10 @@ template void PairMultiLucyRXKokkos::unpack_forward_comm(int n, int first, double *buf) { int i,m,last; - rho = atomKK->k_rho.view(); m = 0; last = first + n; - for (i = first; i < last; i++) rho[i] = buf[m++]; + for (i = first; i < last; i++) h_rho[i] = buf[m++]; } /* ---------------------------------------------------------------------- */ @@ -663,11 +676,10 @@ template int PairMultiLucyRXKokkos::pack_reverse_comm(int n, int first, double *buf) { int i,m,last; - rho = atomKK->k_rho.view(); m = 0; last = first + n; - for (i = first; i < last; i++) buf[m++] = rho[i]; + for (i = first; i < last; i++) buf[m++] = h_rho[i]; return m; } @@ -677,12 +689,11 @@ template void PairMultiLucyRXKokkos::unpack_reverse_comm(int n, int *list, double *buf) { int i,j,m; - rho = atomKK->k_rho.view(); m = 0; for (i = 0; i < n; i++) { j = list[i]; - rho[j] += buf[m++]; + h_rho[j] += buf[m++]; } } @@ -782,6 +793,145 @@ void PairMultiLucyRXKokkos::ev_tally(EV_FLOAT &ev, const int &i, con /* ---------------------------------------------------------------------- */ +template +void PairMultiLucyRXKokkos::create_kokkos_tables() +{ + const int tlm1 = tablength-1; + + memory->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq"); + memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta"); + memory->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6"); + + if(tabstyle == LOOKUP) { + memory->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e"); + memory->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f"); + } + + if(tabstyle == LINEAR) { + memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq"); + memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e"); + memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f"); + memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de"); + memory->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df"); + } + + for(int i=0; i < ntables; i++) { + Table* tb = &tables[i]; + + h_table->innersq[i] = tb->innersq; + h_table->invdelta[i] = tb->invdelta; + h_table->deltasq6[i] = tb->deltasq6; + + for(int j = 0; jrsq.dimension_1(); j++) + h_table->rsq(i,j) = tb->rsq[j]; + for(int j = 0; jdrsq.dimension_1(); j++) + h_table->drsq(i,j) = tb->drsq[j]; + for(int j = 0; je.dimension_1(); j++) + h_table->e(i,j) = tb->e[j]; + for(int j = 0; jde.dimension_1(); j++) + h_table->de(i,j) = tb->de[j]; + for(int j = 0; jf.dimension_1(); j++) + h_table->f(i,j) = tb->f[j]; + for(int j = 0; jdf.dimension_1(); j++) + h_table->df(i,j) = tb->df[j]; + for(int j = 0; je2.dimension_1(); j++) + h_table->e2(i,j) = tb->e2[j]; + for(int j = 0; jf2.dimension_1(); j++) + h_table->f2(i,j) = tb->f2[j]; + } + + + Kokkos::deep_copy(d_table->innersq,h_table->innersq); + Kokkos::deep_copy(d_table->invdelta,h_table->invdelta); + Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6); + Kokkos::deep_copy(d_table->rsq,h_table->rsq); + Kokkos::deep_copy(d_table->drsq,h_table->drsq); + Kokkos::deep_copy(d_table->e,h_table->e); + Kokkos::deep_copy(d_table->de,h_table->de); + Kokkos::deep_copy(d_table->f,h_table->f); + Kokkos::deep_copy(d_table->df,h_table->df); + Kokkos::deep_copy(d_table->e2,h_table->e2); + Kokkos::deep_copy(d_table->f2,h_table->f2); + Kokkos::deep_copy(d_table->tabindex,h_table->tabindex); + + d_table_const.innersq = d_table->innersq; + d_table_const.invdelta = d_table->invdelta; + d_table_const.deltasq6 = d_table->deltasq6; + d_table_const.rsq = d_table->rsq; + d_table_const.drsq = d_table->drsq; + d_table_const.e = d_table->e; + d_table_const.de = d_table->de; + d_table_const.f = d_table->f; + d_table_const.df = d_table->df; + d_table_const.e2 = d_table->e2; + d_table_const.f2 = d_table->f2; + + + Kokkos::deep_copy(d_table->cutsq,h_table->cutsq); + update_table = 0; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::allocate() +{ + allocated = 1; + const int nt = atom->ntypes + 1; + + memory->create(setflag,nt,nt,"pair:setflag"); + memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq"); + memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex"); + + d_table_const.cutsq = d_table->cutsq; + d_table_const.tabindex = d_table->tabindex; + memset(&setflag[0][0],0,nt*nt*sizeof(int)); + memset(&cutsq[0][0],0,nt*nt*sizeof(double)); + memset(&tabindex[0][0],0,nt*nt*sizeof(int)); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::settings(int narg, char **arg) +{ + if (narg < 2) error->all(FLERR,"Illegal pair_style command"); + + // new settings + + if (strcmp(arg[0],"lookup") == 0) tabstyle = LOOKUP; + else if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR; + else error->all(FLERR,"Unknown table style in pair_style command"); + + tablength = force->inumeric(FLERR,arg[1]); + if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries"); + + // delete old tables, since cannot just change settings + + for (int m = 0; m < ntables; m++) free_table(&tables[m]); + memory->sfree(tables); + + if (allocated) { + memory->destroy(setflag); + + d_table_const.tabindex = d_table->tabindex = typename ArrayTypes::t_int_2d(); + h_table->tabindex = typename ArrayTypes::t_int_2d(); + + d_table_const.cutsq = d_table->cutsq = typename ArrayTypes::t_ffloat_2d(); + h_table->cutsq = typename ArrayTypes::t_ffloat_2d(); + } + allocated = 0; + + ntables = 0; + tables = NULL; +} + +/* ---------------------------------------------------------------------- */ + namespace LAMMPS_NS { template class PairMultiLucyRXKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index ff22516eb1..a259588f78 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -29,9 +29,12 @@ PairStyle(multi/lucy/rx/kk/host,PairMultiLucyRXKokkos) namespace LAMMPS_NS { +struct TagPairMultiLucyRXPackForwardComm{}; +struct TagPairMultiLucyRXUnpackForwardComm{}; + struct TagPairMultiLucyRXgetParams{}; -template +template struct TagPairMultiLucyRXCompute{}; struct TagPairMultiLucyRXZero{}; @@ -50,24 +53,37 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { virtual ~PairMultiLucyRXKokkos(); void compute(int, int); + void settings(int, char **); + + template + void compute_style(int, int); + void init_style(); - void coeff(int, char **); + int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&, + int, int *); + void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&); int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); void computeLocalDensity(); + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXPackForwardComm, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXUnpackForwardComm, const int&) const; + KOKKOS_INLINE_FUNCTION void operator()(TagPairMultiLucyRXgetParams, const int&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairMultiLucyRXCompute, const int&, EV_FLOAT&) const; + void operator()(TagPairMultiLucyRXCompute, const int&, EV_FLOAT&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairMultiLucyRXCompute, const int&) const; + void operator()(TagPairMultiLucyRXCompute, const int&) const; KOKKOS_INLINE_FUNCTION void operator()(TagPairMultiLucyRXZero, const int&) const; @@ -92,6 +108,8 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { double rcut_type11; double factor_type11; + enum{LOOKUP,LINEAR,SPLINE,BITMAP}; + //struct Table { // int ninput,rflag,fpflag,match; // double rlo,rhi,fplo,fphi,cut; @@ -100,14 +118,47 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { // double innersq,delta,invdelta,deltasq6; // double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; //}; - //Table *tables; - int **tabindex; + int tabstyle,tablength; + /*struct TableDeviceConst { + typename ArrayTypes::t_ffloat_2d_randomread cutsq; + typename ArrayTypes::t_int_2d_randomread tabindex; + typename ArrayTypes::t_ffloat_1d_randomread innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; + };*/ + //Its faster not to use texture fetch if the number of tables is less than 32! + struct TableDeviceConst { + typename ArrayTypes::t_ffloat_2d cutsq; + typename ArrayTypes::t_int_2d tabindex; + typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; + }; + + struct TableDevice { + typename ArrayTypes::t_ffloat_2d cutsq; + typename ArrayTypes::t_int_2d tabindex; + typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; + }; + + struct TableHost { + typename ArrayTypes::t_ffloat_2d cutsq; + typename ArrayTypes::t_int_2d tabindex; + typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; + }; + + TableDeviceConst d_table_const; + TableDevice* d_table; + TableHost* h_table; - //void read_table(Table *, char *, char *); - //void param_extract(Table *, char *); + int **tabindex; + F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; - char *site1, *site2; + void allocate(); + int update_table; + void create_kokkos_tables(); + void cleanup_copy(); KOKKOS_INLINE_FUNCTION void getParams(int, double &, double &, double &, double &) const; @@ -118,6 +169,7 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { typename AT::t_f_array f; typename AT::t_int_1d_randomread type; typename AT::t_efloat_1d rho; + typename HAT::t_efloat_1d h_rho; typename AT::t_efloat_1d uCG, uCGnew; typename AT::t_float_2d dvector; @@ -135,6 +187,11 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { typename AT::tdual_ffloat_2d k_cutsq; typename AT::t_ffloat_2d d_cutsq; + int iswap; + int first; + typename AT::t_int_2d d_sendlist; + typename AT::t_xfloat_1d_um v_buf; + friend void pair_virial_fdotr_compute(PairMultiLucyRXKokkos*); }; diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp index e10ce96089..8871bdd176 100644 --- a/src/USER-DPD/fix_eos_table_rx.cpp +++ b/src/USER-DPD/fix_eos_table_rx.cpp @@ -127,6 +127,8 @@ FixEOStableRX::FixEOStableRX(LAMMPS *lmp, int narg, char **arg) : FixEOStableRX::~FixEOStableRX() { + if (copymode) return; + for (int m = 0; m < ntables; m++) { free_table(&tables[m]); free_table(&tables2[m]); diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index cd107f1519..6b5c7cf40a 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -78,6 +78,8 @@ PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp), PairMultiLucyRX::~PairMultiLucyRX() { + if (copymode) return; + for (int m = 0; m < ntables; m++) free_table(&tables[m]); memory->sfree(tables); diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index 902d0e5bb4..463e1838c6 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -50,6 +50,8 @@ PairTableRX::PairTableRX(LAMMPS *lmp) : Pair(lmp) PairTableRX::~PairTableRX() { + if (copymode) return; + for (int m = 0; m < ntables; m++) free_table(&tables[m]); memory->sfree(tables); diff --git a/src/atom_masks.h b/src/atom_masks.h index 119f09f273..8e29448488 100644 --- a/src/atom_masks.h +++ b/src/atom_masks.h @@ -42,6 +42,18 @@ #define ENERGY_MASK 0x00010000 #define VIRIAL_MASK 0x00020000 +// DPD + +#define DPDRHO_MASK 0x00040000 +#define DPDTHETA_MASK 0x00080000 +#define UCOND_MASK 0x00100000 +#define UMECH_MASK 0x00200000 +#define UCHEM_MASK 0x00400000 +#define UCG_MASK 0x00800000 +#define UCGNEW_MASK 0x01000000 +#define DUCHEM_MASK 0x02000000 +#define DVECTOR_MASK 0x04000000 + // granular #define RADIUS_MASK 0x00100000 -- GitLab From d5f8f36442bfc14ba49c4090f465f87afc65a24e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 15 Dec 2016 15:48:09 -0700 Subject: [PATCH 012/337] Change to fix_property_atom to allow virtual override of grow_arrays() function --- src/fix_property_atom.cpp | 3 ++- src/fix_property_atom.h | 6 +++--- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index b83aadc95d..002260d8f0 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -134,7 +134,6 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : // register with Atom class nmax_old = 0; - grow_arrays(atom->nmax); atom->add_callback(0); atom->add_callback(1); if (border) atom->add_callback(2); @@ -190,6 +189,8 @@ int FixPropertyAtom::setmask() void FixPropertyAtom::init() { + grow_arrays(atom->nmax); + // error if atom style has changed since fix was defined // don't allow this b/c user could change to style that defines molecule,q diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index 77a41f393a..d923d76cac 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class FixPropertyAtom : public Fix { public: FixPropertyAtom(class LAMMPS *, int, char **); - ~FixPropertyAtom(); + virtual ~FixPropertyAtom(); int setmask(); void init(); @@ -38,7 +38,7 @@ class FixPropertyAtom : public Fix { void write_data_section_keyword(int, FILE *); void write_data_section(int, FILE *, int, double **, int); - void grow_arrays(int); + virtual void grow_arrays(int); void copy_arrays(int, int, int); int pack_border(int, int *, double *); int unpack_border(int, int, double *); @@ -50,7 +50,7 @@ class FixPropertyAtom : public Fix { int maxsize_restart(); double memory_usage(); - private: + protected: int nvalue,border; int molecule_flag,q_flag,rmass_flag; int *style,*index; -- GitLab From a3c1d385e84a68721433eaaf318513962c489657 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 15 Dec 2016 15:50:30 -0700 Subject: [PATCH 013/337] Adding Kokkos version of fix_property_atom --- src/KOKKOS/Install.sh | 2 + src/KOKKOS/fix_property_atom_kokkos.cpp | 72 ++++++++++++++++++++ src/KOKKOS/fix_property_atom_kokkos.h | 90 +++++++++++++++++++++++++ 3 files changed, 164 insertions(+) create mode 100644 src/KOKKOS/fix_property_atom_kokkos.cpp create mode 100644 src/KOKKOS/fix_property_atom_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 707ea1e986..a1830163bd 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -87,6 +87,8 @@ action fix_nve_kokkos.cpp action fix_nve_kokkos.h action fix_nvt_kokkos.cpp action fix_nvt_kokkos.h +action fix_property_atom_kokkos.cpp +action fix_property_atom_kokkos.h action fix_qeq_reax_kokkos.cpp fix_qeq_reax.cpp action fix_qeq_reax_kokkos.h fix_qeq_reax.h action fix_reaxc_bonds_kokkos.cpp fix_reaxc_bonds.cpp diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp new file mode 100644 index 0000000000..327563efbd --- /dev/null +++ b/src/KOKKOS/fix_property_atom_kokkos.cpp @@ -0,0 +1,72 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_property_atom_kokkos.h" +#include "atom_kokkos.h" +#include "comm.h" +#include "memory.h" +#include "error.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +enum{MOLECULE,CHARGE,RMASS,INTEGER,DOUBLE}; + +/* ---------------------------------------------------------------------- */ + +FixPropertyAtomKokkos::FixPropertyAtomKokkos(LAMMPS *lmp, int narg, char **arg) : + FixPropertyAtom(lmp, narg, arg) +{ + atomKK = (AtomKokkos *) atom; +} + +/* ---------------------------------------------------------------------- + allocate atom-based arrays + initialize new values to 0, + since AtomVec class won't do it as atoms are added, + e.g. in create_atom() or data_atom() +------------------------------------------------------------------------- */ + +void FixPropertyAtomKokkos::grow_arrays(int nmax) +{ + for (int m = 0; m < nvalue; m++) { + if (style[m] == MOLECULE) { + memory->grow(atom->molecule,nmax,"atom:molecule"); + size_t nbytes = (nmax-nmax_old) * sizeof(tagint); + memset(&atom->molecule[nmax_old],0,nbytes); + } else if (style[m] == CHARGE) { + memory->grow(atom->q,nmax,"atom:q"); + size_t nbytes = (nmax-nmax_old) * sizeof(double); + memset(&atom->q[nmax_old],0,nbytes); + } else if (style[m] == RMASS) { + memory->grow(atom->rmass,nmax,"atom:rmass"); + size_t nbytes = (nmax-nmax_old) * sizeof(double); + memset(&atom->rmass[nmax_old],0,nbytes); + } else if (style[m] == INTEGER) { + memory->grow(atom->ivector[index[m]],nmax,"atom:ivector"); + size_t nbytes = (nmax-nmax_old) * sizeof(int); + memset(&atom->ivector[index[m]][nmax_old],0,nbytes); + } else if (style[m] == DOUBLE) { + memory->grow_kokkos(atomKK->k_dvector,atomKK->dvector,nvalue,nmax, + "atom:dvector"); + //memory->grow(atom->dvector[index[m]],nmax,"atom:dvector"); + //size_t nbytes = (nmax-nmax_old) * sizeof(double); + //memset(&atom->dvector[index[m]][nmax_old],0,nbytes); + } + } + + nmax_old = nmax; +} diff --git a/src/KOKKOS/fix_property_atom_kokkos.h b/src/KOKKOS/fix_property_atom_kokkos.h new file mode 100644 index 0000000000..ed1e4d7cfb --- /dev/null +++ b/src/KOKKOS/fix_property_atom_kokkos.h @@ -0,0 +1,90 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(property/atom/kk,FixPropertyAtomKokkos) + +#else + +#ifndef LMP_FIX_PROPERTY_ATOM_KOKKOS_H +#define LMP_FIX_PROPERTY_ATOM_KOKKOS_H + +#include "fix_property_atom.h" + +namespace LAMMPS_NS { + +class FixPropertyAtomKokkos : public FixPropertyAtom { + public: + FixPropertyAtomKokkos(class LAMMPS *, int, char **); + virtual ~FixPropertyAtomKokkos() {} + + void grow_arrays(int); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix property/atom mol when atom_style already has molecule attribute + +Self-explanatory. + +E: Fix property/atom cannot specify mol twice + +Self-explanatory. + +E: Fix property/atom q when atom_style already has charge attribute + +Self-explanatory. + +E: Fix property/atom cannot specify q twice + +Self-explanatory. + +E: Fix property/atom vector name already exists + +The name for an integer or floating-point vector must be unique. + +W: Fix property/atom mol or charge w/out ghost communication + +A model typically needs these properties defined for ghost atoms. + +E: Atom style was redefined after using fix property/atom + +This is not allowed. + +E: Incorrect %s format in data file + +A section of the data file being read by fix property/atom does +not have the correct number of values per line. + +E: Too few lines in %s section of data file + +Self-explanatory. + +E: Invalid atom ID in %s section of data file + +An atom in a section of the data file being read by fix property/atom +has an invalid atom ID that is <= 0 or > the maximum existing atom ID. + +*/ -- GitLab From f47a40b2e4ead7248c601129c9e8a5d82deac91b Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 16 Dec 2016 10:02:01 -0700 Subject: [PATCH 014/337] Fixing Kokkos memory deallocation issue --- src/KOKKOS/atom_kokkos.cpp | 13 +++++++++++++ src/atom.cpp | 8 +++++--- 2 files changed, 18 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 4a7250e6ab..97b76ba67c 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -73,6 +73,19 @@ AtomKokkos::~AtomKokkos() memory->destroy_kokkos(k_improper_atom2, improper_atom2); memory->destroy_kokkos(k_improper_atom3, improper_atom3); memory->destroy_kokkos(k_improper_atom4, improper_atom4); + + // USER-DPD package + memory->destroy_kokkos(k_uCond,uCond); + memory->destroy_kokkos(k_uMech,uMech); + memory->destroy_kokkos(k_uChem,uChem); + memory->destroy_kokkos(k_uCG,uCG); + memory->destroy_kokkos(k_uCGnew,uCGnew); + memory->destroy_kokkos(k_rho,rho); + memory->destroy_kokkos(k_dpdTheta,dpdTheta); + memory->destroy_kokkos(k_duChem,duChem); + + memory->destroy_kokkos(k_dvector,dvector); + dvector = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/atom.cpp b/src/atom.cpp index 053a18430b..c7f8345898 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -331,9 +331,11 @@ Atom::~Atom() delete [] iname[i]; memory->destroy(ivector[i]); } - for (int i = 0; i < ndvector; i++) { - delete [] dname[i]; - memory->destroy(dvector[i]); + if (dvector != NULL) { + for (int i = 0; i < ndvector; i++) { + delete [] dname[i]; + memory->destroy(dvector[i]); + } } memory->sfree(iname); -- GitLab From d93e3d1cee93983df5e1c0707b4957d2bc138e9a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 16 Dec 2016 10:06:12 -0700 Subject: [PATCH 015/337] Fixing runtime issues with pair_exp6_rx_kokkos --- src/KOKKOS/fix_property_atom_kokkos.cpp | 2 +- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 17 ++++++++++++++--- src/USER-DPD/pair_exp6_rx.cpp | 10 ++++++---- src/USER-DPD/pair_exp6_rx.h | 4 ++-- 4 files changed, 23 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp index 327563efbd..cb52988c31 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.cpp +++ b/src/KOKKOS/fix_property_atom_kokkos.cpp @@ -60,7 +60,7 @@ void FixPropertyAtomKokkos::grow_arrays(int nmax) size_t nbytes = (nmax-nmax_old) * sizeof(int); memset(&atom->ivector[index[m]][nmax_old],0,nbytes); } else if (style[m] == DOUBLE) { - memory->grow_kokkos(atomKK->k_dvector,atomKK->dvector,nvalue,nmax, + memory->grow_kokkos(atomKK->k_dvector,atomKK->dvector,atomKK->k_dvector.dimension_0(),nmax, "atom:dvector"); //memory->grow(atom->dvector[index[m]],nmax,"atom:dvector"); //size_t nbytes = (nmax-nmax_old) * sizeof(double); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 7e74f39ef0..e7934cfa0b 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -65,7 +65,20 @@ PairExp6rxKokkos::PairExp6rxKokkos(LAMMPS *lmp) : PairExp6rx(lmp) template PairExp6rxKokkos::~PairExp6rxKokkos() { + if (copymode) return; + memory->destroy_kokkos(k_eatom,eatom); + memory->destroy_kokkos(k_vatom,vatom); + + memory->destroy_kokkos(k_cutsq,cutsq); + + for (int i=0; i < nparams; ++i) { + delete[] params[i].name; + delete[] params[i].potential; + } + memory->destroy_kokkos(k_params,params); + + memory->destroy_kokkos(k_mol2param,mol2param); } /* ---------------------------------------------------------------------- */ @@ -73,7 +86,7 @@ PairExp6rxKokkos::~PairExp6rxKokkos() template void PairExp6rxKokkos::init_style() { - PairExp6rxKokkos::init_style(); + PairExp6rx::init_style(); // irequest = neigh request made by parent class @@ -89,11 +102,9 @@ void PairExp6rxKokkos::init_style() if (neighflag == FULL) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->ghost = 1; } else if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->ghost = 1; } else { error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); } diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 2643c9ec04..dd8ac4bbe7 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -79,11 +79,13 @@ PairExp6rx::~PairExp6rx() { if (copymode) return; - for (int i=0; i < nparams; ++i) { - delete[] params[i].name; - delete[] params[i].potential; + if (params != NULL) { + for (int i=0; i < nparams; ++i) { + delete[] params[i].name; + delete[] params[i].potential; + } + memory->destroy(params); } - memory->destroy(params); memory->destroy(mol2param); if (allocated) { diff --git a/src/USER-DPD/pair_exp6_rx.h b/src/USER-DPD/pair_exp6_rx.h index dd9fa22a48..f9654e4086 100644 --- a/src/USER-DPD/pair_exp6_rx.h +++ b/src/USER-DPD/pair_exp6_rx.h @@ -44,7 +44,7 @@ class PairExp6rx : public Pair { double **epsilon,**rm,**alpha; double **rminv,**buck1,**buck2,**offset; - void allocate(); + virtual void allocate(); int *mol2param; // mapping from molecule to parameters int nparams; // # of stored parameter sets int maxparam; // max # of parameter sets @@ -58,7 +58,7 @@ class PairExp6rx : public Pair { Param *params; // parameter set for an I-J-K interaction int nspecies; - void read_file(char *); + virtual void read_file(char *); void setup(); int isite1, isite2; -- GitLab From cfa61b98aec5951824affe4057f81e022868d470 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 16 Dec 2016 12:37:41 -0700 Subject: [PATCH 016/337] Fixing runtime issues in fix_eos_table_rx_kokkos --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 152 ++++++++++++++++++++----- src/KOKKOS/fix_eos_table_rx_kokkos.h | 33 ++++++ 2 files changed, 157 insertions(+), 28 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 75e9b292f9..6cb5c0611a 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -40,8 +40,12 @@ FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char { atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; - datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; + + update_table = 1; + h_table = new TableHost(); + d_table = new TableDevice(); k_error_flag = DAT::tdual_int_scalar("fix:error_flag"); k_warning_flag = DAT::tdual_int_scalar("fix:warning_flag"); @@ -53,6 +57,9 @@ template FixEOStableRXKokkos::~FixEOStableRXKokkos() { if (copymode) return; + + delete h_table; + delete d_table; } /* ---------------------------------------------------------------------- */ @@ -60,6 +67,11 @@ FixEOStableRXKokkos::~FixEOStableRXKokkos() template void FixEOStableRXKokkos::setup(int vflag) { + if (update_table) + create_kokkos_tables(); + + copymode = 1; + int nlocal = atom->nlocal; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); @@ -68,6 +80,10 @@ void FixEOStableRXKokkos::setup(int vflag) dpdTheta= atomKK->k_dpdTheta.view(); uCG = atomKK->k_uCG.view(); uCGnew = atomKK->k_uCGnew.view(); + dvector = atomKK->k_dvector.view(); + + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); + atomKK->modified(execution_space,UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); @@ -77,6 +93,8 @@ void FixEOStableRXKokkos::setup(int vflag) Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); error_check(); + + copymode = 0; } template @@ -102,12 +120,21 @@ void FixEOStableRXKokkos::operator()(TagFixEOStableRXTemperatureLook template void FixEOStableRXKokkos::init() { + if (update_table) + create_kokkos_tables(); + + copymode = 1; + int nlocal = atom->nlocal; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); uChem = atomKK->k_uChem.view(); dpdTheta= atomKK->k_dpdTheta.view(); + dvector = atomKK->k_dvector.view(); + + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); + atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK); if (this->restart_reset) Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); @@ -115,6 +142,8 @@ void FixEOStableRXKokkos::init() Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); error_check(); + + copymode = 0; } template @@ -136,16 +165,27 @@ void FixEOStableRXKokkos::operator()(TagFixEOStableRXInit, const int template void FixEOStableRXKokkos::post_integrate() { + if (update_table) + create_kokkos_tables(); + + copymode = 1; + int nlocal = atom->nlocal; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); uChem = atomKK->k_uChem.view(); dpdTheta= atomKK->k_dpdTheta.view(); + dvector = atomKK->k_dvector.view(); + + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); + atomKK->modified(execution_space,DPDTHETA_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); error_check(); + + copymode = 0; } template @@ -163,6 +203,11 @@ void FixEOStableRXKokkos::operator()(TagFixEOStableRXTemperatureLook template void FixEOStableRXKokkos::end_of_step() { + if (update_table) + create_kokkos_tables(); + + copymode = 1; + int nlocal = atom->nlocal; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); @@ -171,7 +216,10 @@ void FixEOStableRXKokkos::end_of_step() dpdTheta= atomKK->k_dpdTheta.view(); uCG = atomKK->k_uCG.view(); uCGnew = atomKK->k_uCGnew.view(); - double duChem; + dvector = atomKK->k_dvector.view(); + + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); + atomKK->modified(execution_space,UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK); // Communicate the ghost uCGnew comm->reverse_comm_fix(this); @@ -184,6 +232,8 @@ void FixEOStableRXKokkos::end_of_step() Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); error_check(); + + copymode = 0; } /* ---------------------------------------------------------------------- @@ -200,22 +250,27 @@ void FixEOStableRXKokkos::energy_lookup(int id, double thetai, doubl ui = 0.0; nTotal = 0.0; for(int ispecies=0;ispecieslo); - thetai = MIN(thetai,tb->hi); + //Table *tb = &tables[ispecies]; + //thetai = MAX(thetai,tb->lo); + thetai = MAX(thetai,d_table_const.lo(ispecies)); + //thetai = MIN(thetai,tb->hi); + thetai = MIN(thetai,d_table_const.hi(ispecies)); if (tabstyle == LINEAR) { - itable = static_cast ((thetai - tb->lo) * tb->invdelta); - fraction = (thetai - tb->r[itable]) * tb->invdelta; - uTmp = tb->e[itable] + fraction*tb->de[itable]; + //itable = static_cast ((thetai - tb->lo) * tb->invdelta); + itable = static_cast ((thetai - d_table_const.lo(ispecies)) * d_table_const.invdelta(ispecies)); + //fraction = (thetai - tb->r[itable]) * tb->invdelta; + fraction = (thetai - d_table_const.r(ispecies,itable)) * d_table_const.invdelta(ispecies); + //uTmp = tb->e[itable] + fraction*tb->de[itable]; + uTmp = d_table_const.e(ispecies,itable) + fraction*d_table_const.de(ispecies,itable); uTmp += dHf[ispecies]; // mol fraction form: - ui += atom->dvector[ispecies][id]*uTmp; - nTotal += atom->dvector[ispecies][id]; + ui += dvector(ispecies,id)*uTmp; + nTotal += dvector(ispecies,id); } } - ui = ui - double(nTotal+1.5)*force->boltz*thetai; + ui = ui - double(nTotal+1.5)*force->boltz*thetai; // need class variable } /* ---------------------------------------------------------------------- @@ -226,18 +281,20 @@ template KOKKOS_INLINE_FUNCTION void FixEOStableRXKokkos::temperature_lookup(int id, double ui, double &thetai) const { - Table *tb = &tables[0]; + //Table *tb = &tables[0]; int it; double t1,t2,u1,u2,f1,f2; double maxit = 100; double temp; double delta = 0.001; + int lo = d_table_const.lo(0); + int hi = d_table_const.hi(0); // Store the current thetai in t1 - t1 = MAX(thetai,tb->lo); - t1 = MIN(t1,tb->hi); - if(t1==tb->hi) delta = -delta; + t1 = MAX(thetai,lo); + t1 = MIN(t1,hi); + if(t1==hi) delta = -delta; // Compute u1 at thetai energy_lookup(id,t1,u1); @@ -259,8 +316,8 @@ void FixEOStableRXKokkos::temperature_lookup(int id, double ui, doub if(fabs(f2-f1)<1e-15){ if(isnan(f1) || isnan(f2)) k_error_flag.d_view() = 2; temp = t1; - temp = MAX(temp,tb->lo); - temp = MIN(temp,tb->hi); + temp = MAX(temp,lo); + temp = MIN(temp,hi); k_warning_flag.d_view() = 1; break; } @@ -286,9 +343,6 @@ template int FixEOStableRXKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { int ii,jj,m; - uChem = atomKK->k_uChem.view(); - uCG = atomKK->k_uCG.view(); - uCGnew = atomKK->k_uCGnew.view(); m = 0; for (ii = 0; ii < n; ii++) { @@ -306,9 +360,6 @@ template void FixEOStableRXKokkos::unpack_forward_comm(int n, int first, double *buf) { int ii,m,last; - uChem = atomKK->k_uChem.view(); - uCG = atomKK->k_uCG.view(); - uCGnew = atomKK->k_uCGnew.view(); m = 0; last = first + n ; @@ -325,8 +376,6 @@ template int FixEOStableRXKokkos::pack_reverse_comm(int n, int first, double *buf) { int i,m,last; - uCG = atomKK->k_uCG.view(); - uCGnew = atomKK->k_uCGnew.view(); m = 0; last = first + n; @@ -343,8 +392,6 @@ template void FixEOStableRXKokkos::unpack_reverse_comm(int n, int *list, double *buf) { int i,j,m; - uCG = atomKK->k_uCG.view(); - uCGnew = atomKK->k_uCGnew.view(); m = 0; for (i = 0; i < n; i++) { @@ -381,6 +428,55 @@ void FixEOStableRXKokkos::error_check() /* ---------------------------------------------------------------------- */ +template +void FixEOStableRXKokkos::create_kokkos_tables() +{ + const int tlm1 = tablength-1; + + memory->create_kokkos(d_table->lo,h_table->lo,ntables,"Table::lo"); + memory->create_kokkos(d_table->hi,h_table->hi,ntables,"Table::hi"); + memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta"); + + if(tabstyle == LINEAR) { + memory->create_kokkos(d_table->r,h_table->r,ntables,tablength,"Table::r"); + memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e"); + memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de"); + } + + for(int i=0; i < ntables; i++) { + Table* tb = &tables[i]; + + h_table->lo[i] = tb->lo; + h_table->hi[i] = tb->hi; + h_table->invdelta[i] = tb->invdelta; + + for(int j = 0; jr.dimension_1(); j++) + h_table->r(i,j) = tb->r[j]; + for(int j = 0; je.dimension_1(); j++) + h_table->e(i,j) = tb->e[j]; + for(int j = 0; jde.dimension_1(); j++) + h_table->de(i,j) = tb->de[j]; + } + + Kokkos::deep_copy(d_table->lo,h_table->lo); + Kokkos::deep_copy(d_table->hi,h_table->hi); + Kokkos::deep_copy(d_table->invdelta,h_table->invdelta); + Kokkos::deep_copy(d_table->r,h_table->r); + Kokkos::deep_copy(d_table->e,h_table->e); + Kokkos::deep_copy(d_table->de,h_table->de); + + d_table_const.lo = d_table->lo; + d_table_const.hi = d_table->hi; + d_table_const.invdelta = d_table->invdelta; + d_table_const.r = d_table->r; + d_table_const.e = d_table->e; + d_table_const.de = d_table->de; + + update_table = 0; +} + +/* ---------------------------------------------------------------------- */ + namespace LAMMPS_NS { template class FixEOStableRXKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 9b0ca366a0..7de8f4dbc4 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -75,13 +75,46 @@ class FixEOStableRXKokkos : public FixEOStableRX { //}; //Table *tables, *tables2; + /*struct TableDeviceConst { + typename ArrayTypes::t_int_1d_randomread lo,hi; + typename ArrayTypes::t_ffloat_1d_randomread invdelta; + typename ArrayTypes::t_ffloat_2d_randomread r,e,de; + };*/ + //Its faster not to use texture fetch if the number of tables is less than 32! + struct TableDeviceConst { + typename ArrayTypes::t_int_1d lo,hi; + typename ArrayTypes::t_ffloat_1d invdelta; + typename ArrayTypes::t_ffloat_2d_randomread r,e,de; + }; + + struct TableDevice { + typename ArrayTypes::t_int_1d lo,hi; + typename ArrayTypes::t_ffloat_1d invdelta; + typename ArrayTypes::t_ffloat_2d r,e,de; + }; + + struct TableHost { + typename ArrayTypes::t_int_1d lo,hi; + typename ArrayTypes::t_ffloat_1d invdelta; + typename ArrayTypes::t_ffloat_2d r,e,de; + }; + + TableDeviceConst d_table_const; + TableDevice* d_table; + TableHost* h_table; + + int **tabindex; + void allocate(); void error_check(); + int update_table; + void create_kokkos_tables(); //double *dHf; typename AT::t_int_1d mask; typename AT::t_efloat_1d uCond,uMech,uChem,uCG,uCGnew,rho,dpdTheta,duChem; + typename AT::t_float_2d dvector; DAT::tdual_int_scalar k_error_flag; DAT::tdual_int_scalar k_warning_flag; -- GitLab From 5cae3eca8c43fc9712a28776e1d196b638d8216c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 16 Dec 2016 17:09:19 -0700 Subject: [PATCH 017/337] Whitespace cleanup to pair_dpd_fdt_energy, should be cherry-picked to Master --- src/USER-DPD/pair_dpd_fdt_energy.cpp | 88 ++++++++++++++-------------- 1 file changed, 44 insertions(+), 44 deletions(-) diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 2041405467..0f6141d015 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -206,7 +206,7 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag) if (r < EPSILON) continue; // r can be 0.0 in DPD systems rinv = 1.0/r; wr = 1.0 - r/cut[itype][jtype]; - wd = wr*wr; + wd = wr*wr; delvx = vxtmp - v[j][0]; delvy = vytmp - v[j][1]; @@ -214,11 +214,11 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag) dot = delx*delvx + dely*delvy + delz*delvz; randnum = random->gaussian(); - // Compute the current temperature - theta_ij = 0.5*(1.0/dpdTheta[i] + 1.0/dpdTheta[j]); - theta_ij = 1.0/theta_ij; - - gamma_ij = sigma[itype][jtype]*sigma[itype][jtype] + // Compute the current temperature + theta_ij = 0.5*(1.0/dpdTheta[i] + 1.0/dpdTheta[j]); + theta_ij = 1.0/theta_ij; + + gamma_ij = sigma[itype][jtype]*sigma[itype][jtype] / (2.0*force->boltz*theta_ij); // conservative force = a0 * wr @@ -239,44 +239,44 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag) f[j][2] -= delz*fpair; } - if (rmass) { - mass_i = rmass[i]; - mass_j = rmass[j]; - } else { - mass_i = mass[itype]; - mass_j = mass[jtype]; - } - massinv_i = 1.0 / mass_i; - massinv_j = 1.0 / mass_j; - - // Compute the mechanical and conductive energy, uMech and uCond - mu_ij = massinv_i + massinv_j; - mu_ij *= force->ftm2v; - - uTmp = gamma_ij*wd*rinv*rinv*dot*dot - - 0.5*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd; - uTmp -= sigma[itype][jtype]*wr*rinv*dot*randnum*dtinvsqrt; - uTmp *= 0.5; - - duMech[i] += uTmp; - if (newton_pair || j < nlocal) { - duMech[j] += uTmp; - } - - // Compute uCond - randnum = random->gaussian(); - kappa_ij = kappa[itype][jtype]; - alpha_ij = sqrt(2.0*force->boltz*kappa_ij); - randPair = alpha_ij*wr*randnum*dtinvsqrt; - - uTmp = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd; - uTmp += randPair; - - duCond[i] += uTmp; - if (newton_pair || j < nlocal) { - duCond[j] -= uTmp; - } - + if (rmass) { + mass_i = rmass[i]; + mass_j = rmass[j]; + } else { + mass_i = mass[itype]; + mass_j = mass[jtype]; + } + massinv_i = 1.0 / mass_i; + massinv_j = 1.0 / mass_j; + + // Compute the mechanical and conductive energy, uMech and uCond + mu_ij = massinv_i + massinv_j; + mu_ij *= force->ftm2v; + + uTmp = gamma_ij*wd*rinv*rinv*dot*dot + - 0.5*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd; + uTmp -= sigma[itype][jtype]*wr*rinv*dot*randnum*dtinvsqrt; + uTmp *= 0.5; + + duMech[i] += uTmp; + if (newton_pair || j < nlocal) { + duMech[j] += uTmp; + } + + // Compute uCond + randnum = random->gaussian(); + kappa_ij = kappa[itype][jtype]; + alpha_ij = sqrt(2.0*force->boltz*kappa_ij); + randPair = alpha_ij*wr*randnum*dtinvsqrt; + + uTmp = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd; + uTmp += randPair; + + duCond[i] += uTmp; + if (newton_pair || j < nlocal) { + duCond[j] -= uTmp; + } + if (eflag) { // unshifted eng of conservative term: // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); -- GitLab From ac57f4721cea7db41b6b964d6fb4a772fa5c5202 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 16 Dec 2016 17:14:27 -0700 Subject: [PATCH 018/337] Small whitespace tweak to pair_dpd_fdt_energy --- src/USER-DPD/pair_dpd_fdt_energy.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 0f6141d015..558994d35e 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -254,7 +254,7 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag) mu_ij *= force->ftm2v; uTmp = gamma_ij*wd*rinv*rinv*dot*dot - - 0.5*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd; + - 0.5*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd; uTmp -= sigma[itype][jtype]*wr*rinv*dot*randnum*dtinvsqrt; uTmp *= 0.5; -- GitLab From 21bb603b93181e4551ebc69fc0e225bf055cd21d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 13:30:00 -0700 Subject: [PATCH 019/337] Porting recent changes from USER-DPD package to KOKKOS package --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 7 ++-- src/KOKKOS/fix_eos_table_rx_kokkos.h | 4 +++ src/KOKKOS/pair_exp6_rx_kokkos.cpp | 50 ++++++++++++++++++++------ 3 files changed, 47 insertions(+), 14 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 6cb5c0611a..3b22f61e66 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -85,7 +85,8 @@ void FixEOStableRXKokkos::setup(int vflag) atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); atomKK->modified(execution_space,UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK); - Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + if (!this->restart_reset) + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); // Communicate the updated momenta and velocities to all nodes comm->forward_comm_fix(this); @@ -154,8 +155,8 @@ void FixEOStableRXKokkos::operator()(TagFixEOStableRXInit, const int if(dpdTheta[i] <= 0.0) k_error_flag.d_view() = 1; energy_lookup(i,dpdTheta[i],tmp); - uCond[i] = tmp / 2.0; - uMech[i] = tmp / 2.0; + uCond[i] = 0.0; + uMech[i] = tmp; uChem[i] = 0.0; } } diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 7de8f4dbc4..3b9a00afe2 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -155,6 +155,10 @@ E: eos/table/rx values are not increasing The equation-of-state must an increasing function +E: FixEOStableRX requires atom_style with internal temperature and energies (e.g. dpd) + +Self-explanatory. + E: Internal temperature <= zero. Self-explanatory. diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index e7934cfa0b..e6b8a80f44 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -187,8 +187,10 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) k_error_flag.template modify(); k_error_flag.template sync(); - if (k_error_flag.h_view()) + if (k_error_flag.h_view() == 1) error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + else if (k_error_flag.h_view() == 2) + error->all(FLERR,"Computed fraction less than -1.0e-10"); int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); @@ -432,13 +434,13 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::getParamsEXP6(int id,double &epsilon1,double rm2_old *= pow(nTotalOFA_old,fuchslinR); } } + + // Check that no fractions are less than zero + if(fraction1 < 0.0){ + if(fraction1 < -1.0e-10){ + k_error_flag.d_view() = 2; + } + fraction1 = 0.0; + } + if(fraction2 < 0.0){ + if(fraction2 < -1.0e-10){ + k_error_flag.d_view() = 2; + } + fraction2 = 0.0; + } + if(fraction1_old < 0.0){ + if(fraction1_old < -1.0e-10){ + k_error_flag.d_view() = 2; + } + fraction1_old = 0.0; + } + if(fraction2_old < 0.0){ + if(fraction2_old < -1.0e-10){ + k_error_flag.d_view() = 2; + } + fraction2_old = 0.0; + } } /* ---------------------------------------------------------------------- */ -- GitLab From 3f1f51c1c7551165d023f8269663e45a0ccb08c3 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 13:31:09 -0700 Subject: [PATCH 020/337] Changes necessary for runtime testing of Kokkos styles --- src/USER-DPD/fix_rx.cpp | 4 ++-- src/pair_hybrid.cpp | 3 --- 2 files changed, 2 insertions(+), 5 deletions(-) diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 47194cd7bc..1c2313c694 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -363,11 +363,11 @@ void FixRX::post_constructor() newarg2[nspecies+3] = (char *) "ghost"; newarg2[nspecies+4] = (char *) "yes"; - modify->add_fix(nspecies+5,newarg); + modify->add_fix(nspecies+5,newarg,1); fix_species = (FixPropertyAtom *) modify->fix[modify->nfix-1]; restartFlag = modify->fix[modify->nfix-1]->restart_reset; - modify->add_fix(nspecies+5,newarg2); + modify->add_fix(nspecies+5,newarg2,1); fix_species_old = (FixPropertyAtom *) modify->fix[modify->nfix-1]; if(nspecies==0) error->all(FLERR,"There are no rx species specified."); diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 620ceadfd9..d756b9be98 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -39,9 +39,6 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp), outerflag = 0; respaflag = 0; - - if (lmp->kokkos) - error->all(FLERR,"Cannot yet use pair hybrid with Kokkos"); } /* ---------------------------------------------------------------------- */ -- GitLab From 000df6e1cf3ebf6cfccc69268aafd60ed1fba1b0 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 15:20:10 -0700 Subject: [PATCH 021/337] Fixing what seems to be a Kokkos bug, I will submit to Kokkos lib developers too --- lib/kokkos/algorithms/src/Kokkos_Random.hpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index d7c06dc14b..d54abeceb0 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -670,8 +670,8 @@ namespace Kokkos { double S = 2.0; double U; while(S>=1.0) { - U = drand(); - const double V = drand(); + U = 2.0*drand() - 1.0; + const double V = 2.0*drand() - 1.0; S = U*U+V*V; } return U*sqrt(-2.0*log(S)/S); -- GitLab From 99910fc43241df916648ad24253f8c757a1b711c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 15:27:16 -0700 Subject: [PATCH 022/337] Adding CPU runtime tested version of pair_dpd_fdt_energy_kokkos --- src/KOKKOS/Install.sh | 2 + src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 696 ++++++++++++++++------ src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 102 +++- src/KOKKOS/rand_pool_wrap.cpp | 72 +++ src/KOKKOS/rand_pool_wrap.h | 84 +++ src/USER-DPD/pair_dpd_fdt_energy.cpp | 2 + src/USER-DPD/pair_dpd_fdt_energy.h | 6 +- 7 files changed, 737 insertions(+), 227 deletions(-) create mode 100644 src/KOKKOS/rand_pool_wrap.cpp create mode 100644 src/KOKKOS/rand_pool_wrap.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index a1830163bd..94be32cc32 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -200,6 +200,8 @@ action pair_tersoff_zbl_kokkos.cpp pair_tersoff_zbl.cpp action pair_tersoff_zbl_kokkos.h pair_tersoff_zbl.h action pppm_kokkos.cpp pppm.cpp action pppm_kokkos.h pppm.h +action rand_pool_wrap_kokkos.cpp +action rand_pool_wrap_kokkos.h action region_block_kokkos.cpp action region_block_kokkos.h action verlet_kokkos.cpp diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 0bfbb9491e..3b49f43246 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -12,15 +12,13 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: James Larentzos (U.S. Army Research Laboratory) + Contributing author: Stan Moore (Sandia) ------------------------------------------------------------------------- */ #include #include #include #include -#include "pair_dpd_fdt_energy_kokkos.h" -#include "kokkos.h" #include "atom_kokkos.h" #include "atom_vec.h" #include "comm.h" @@ -31,30 +29,26 @@ #include "neigh_list.h" #include "neigh_request.h" #include "random_mars.h" -#include "math_const.h" #include "memory.h" #include "modify.h" +#include "pair_dpd_fdt_energy_kokkos.h" #include "error.h" #include "atom_masks.h" using namespace LAMMPS_NS; -using namespace MathConst; - -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 #define EPSILON 1.0e-10 /* ---------------------------------------------------------------------- */ template -PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : PairDPDfdtEnergy(lmp) +PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : + PairDPDfdtEnergy(lmp),rand_pool(seed + comm->me /** , lmp/**/) { atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | TAG_MASK | ENERGY_MASK | VIRIAL_MASK; - datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = NULL; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; } /* ---------------------------------------------------------------------- */ @@ -62,26 +56,49 @@ PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : PairDP template PairDPDfdtEnergyKokkos::~PairDPDfdtEnergyKokkos() { + if (copymode) return; + if (allocated) { - memory->destroy_kokkos(k_eatom,eatom); - memory->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - eatom = NULL; - vatom = NULL; - cutsq = NULL; + memory->destroy_kokkos(k_duCond,duCond); + memory->destroy_kokkos(k_duMech,duMech); } + + memory->destroy_kokkos(k_cutsq,cutsq); + + /** rand_pool.destroy();/**/ } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ template -void PairDPDfdtEnergyKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = NULL; - eatom = NULL; - vatom = NULL; +void PairDPDfdtEnergyKokkos::init_style() +{ + PairDPDfdtEnergy::init_style(); + + // irequest = neigh request made by parent class + + neighflag = lmp->kokkos->neighflag; + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == FULL) { + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + } else if (neighflag == HALF || neighflag == HALFTHREAD) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + } else { + error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + } + + /** rand_pool.init(random,seed);/**/ } /* ---------------------------------------------------------------------- */ @@ -89,9 +106,12 @@ void PairDPDfdtEnergyKokkos::cleanup_copy() { template void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) { + copymode = 1; + eflag = eflag_in; vflag = vflag_in; + if (neighflag == FULL) no_virial_fdotr_compute = 1; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; @@ -100,35 +120,115 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) if (eflag_atom) { memory->destroy_kokkos(k_eatom,eatom); memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); - d_eatom = k_eatom.view(); + d_eatom = k_eatom.d_view; } if (vflag_atom) { memory->destroy_kokkos(k_vatom,vatom); memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom"); - d_vatom = k_vatom.view(); + d_vatom = k_vatom.d_view; } - atomKK->sync(execution_space,datamask_read); - k_cutsq.template sync(); - if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); - else atomKK->modified(execution_space,F_MASK); - x = atomKK->k_x.view(); - c_x = atomKK->k_x.view(); + v = atomKK->k_v.view(); f = atomKK->k_f.view(); type = atomKK->k_type.view(); - tag = atomKK->k_tag.view(); + mass = atomKK->k_mass.view(); + rmass = atomKK->rmass; + dpdTheta = atomKK->k_dpdTheta.view(); + + k_cutsq.template sync(); + k_params.template sync(); + atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DPDTHETA_MASK | RMASS_MASK); + if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK); + else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); + atomKK->k_mass.sync(); + nlocal = atom->nlocal; - nall = atom->nlocal + atom->nghost; - newton_pair = force->newton_pair; - special_lj[0] = force->special_lj[0]; - special_lj[1] = force->special_lj[1]; - special_lj[2] = force->special_lj[2]; - special_lj[3] = force->special_lj[3]; + int nghost = atom->nghost; + int newton_pair = force->newton_pair; + dtinvsqrt = 1.0/sqrt(update->dt); + + int inum = list->inum; + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + + boltz = force->boltz; + + int STACKPARAMS = 0; // optimize // loop over neighbors of my atoms - EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); + EV_FLOAT ev; + + if (splitFDT_flag) { + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } + } else { + + // Allocate memory for duCond and duMech + if (allocated) { + memory->destroy_kokkos(k_duCond,duCond); + memory->destroy_kokkos(k_duMech,duMech); + } + memory->create_kokkos(k_duCond,duCond,nlocal+nghost,"pair:duCond"); + memory->create_kokkos(k_duMech,duMech,nlocal+nghost,"pair:duMech"); + d_duCond = k_duCond.view(); + d_duMech = k_duMech.view(); + h_duCond = k_duCond.h_view; + h_duMech = k_duMech.h_view; + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal+nghost),*this); + + atomKK->sync(execution_space,V_MASK); + + // loop over neighbors of my atoms + + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } + + // Communicate the ghost delta energies to the locally owned atoms + + k_duCond.template modify(); + k_duCond.template sync(); + k_duMech.template modify(); + k_duMech.template sync(); + comm->reverse_comm_pair(this); + //k_duCond.template modify(); + //k_duCond.template sync(); + //k_duMech.template modify(); + //k_duMech.template sync(); + } if (eflag_global) eng_vdwl += ev.evdwl; if (vflag_global) { @@ -151,125 +251,262 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) k_vatom.template modify(); k_vatom.template sync(); } + + copymode = 0; } template -template KOKKOS_INLINE_FUNCTION -F_FLOAT PairDPDfdtEnergyKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; - const F_FLOAT r = sqrt(rsq); - if (r < EPSILON) return 0; // r can be 0.0 in DPD systems - const F_FLOAT rinv = 1.0/r; - const F_FLOAT wr = 1.0 - r/cut[itype][jtype]; - const F_FLOAT wd = wr*wr; - - // conservative force = a0 * wr - return a0[itype][jtype]*wr*rinv; +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyZero, const int &ii) const { + d_duCond[ii] = 0.0; + d_duMech[ii] = 0.0; } template -template +template KOKKOS_INLINE_FUNCTION -F_FLOAT PairDPDfdtEnergyKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; - const F_FLOAT r = sqrt(rsq); - if (r < EPSILON) return 0; // r can be 0.0 in DPD systems - const F_FLOAT rinv = 1.0/r; - const F_FLOAT wr = 1.0 - r/cut[itype][jtype]; - const F_FLOAT wd = wr*wr; - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - return 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii, EV_FLOAT& ev) const { + + // The f array is atomic for Half/Thread neighbor style + Kokkos::View::value> > a_f = f; + + int i,j,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double rsq,r,rinv,wd,wr,factor_dpd,uTmp; + double dot,randnum; + + double kappa_ij, alpha_ij, theta_ij, gamma_ij; + double mass_i, mass_j; + double massinv_i, massinv_j; + double randPair, mu_ij; + + i = d_ilist[ii]; + xtmp = x(i,0); + ytmp = x(i,1); + ztmp = x(i,2); + itype = type[i]; + jnum = d_numneigh[i]; + + double fx_i = 0.0; + double fy_i = 0.0; + double fz_i = 0.0; + + for (jj = 0; jj < jnum; jj++) { + j = d_neighbors(i,jj); + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x(j,0); + dely = ytmp - x(j,1); + delz = ztmp - x(j,2); + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + double cutsq_ij = STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype); + if (rsq < cutsq_ij) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + double cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut; + wr = 1.0 - r/cut_ij; + wd = wr*wr; + + // conservative force = a0 * wr + double a0_ij = STACKPARAMS?m_params[itype][jtype].a0:params(itype,jtype).a0; + fpair = a0_ij*wr; + fpair *= factor_dpd*rinv; + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + a_f(j,0) -= delx*fpair; + a_f(j,1) -= dely*fpair; + a_f(j,2) -= delz*fpair; + } + + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/d_cut(itype,jtype)); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0_ij*cut_ij * wd; + evdwl *= factor_dpd; + ev.evdwl += evdwl; + } + + if (EVFLAG) this->template ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + } + } + + a_f(i,0) += fx_i; + a_f(i,1) += fy_i; + a_f(i,2) += fz_i; } +template +template +KOKKOS_INLINE_FUNCTION +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairDPDfdtEnergyComputeSplit(), ii, ev); +} -/* - int i,j,ii,jj,inum,jnum,itype,jtype; +template +template +KOKKOS_INLINE_FUNCTION +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii, EV_FLOAT& ev) const { + + // These array are atomic for Half/Thread neighbor style + Kokkos::View::value> > a_f = f; + Kokkos::View::value> > a_duCond = d_duCond; + Kokkos::View::value> > a_duMech = d_duMech; + + int i,j,jj,inum,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,r,rinv,wd,wr,factor_dpd; - int *ilist,*jlist,*numneigh,**firstneigh; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double rsq,r,rinv,wd,wr,factor_dpd,uTmp; + double dot,randnum; + + double kappa_ij, alpha_ij, theta_ij, gamma_ij; + double mass_i, mass_j; + double massinv_i, massinv_j; + double randPair, mu_ij; + + rand_type rand_gen = rand_pool.get_state(); + + i = d_ilist[ii]; + xtmp = x(i,0); + ytmp = x(i,1); + ztmp = x(i,2); + vxtmp = v(i,0); + vytmp = v(i,1); + vztmp = v(i,2); + itype = type[i]; + jnum = d_numneigh[i]; + + double fx_i = 0.0; + double fy_i = 0.0; + double fz_i = 0.0; + + for (jj = 0; jj < jnum; jj++) { + j = d_neighbors(i,jj); + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x(j,0); + dely = ytmp - x(j,1); + delz = ztmp - x(j,2); + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + double cutsq_ij = STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype); + if (rsq < cutsq_ij) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + double cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut; + wr = 1.0 - r/cut_ij; + wd = wr*wr; + + delvx = vxtmp - v(j,0); + delvy = vytmp - v(j,1); + delvz = vztmp - v(j,2); + dot = delx*delvx + dely*delvy + delz*delvz; + randnum = rand_gen.normal(); + + // Compute the current temperature + theta_ij = 0.5*(1.0/dpdTheta[i] + 1.0/dpdTheta[j]); + theta_ij = 1.0/theta_ij; + + double sigma_ij = STACKPARAMS?m_params[itype][jtype].sigma:params(itype,jtype).sigma; + gamma_ij = sigma_ij*sigma_ij + / (2.0*boltz*theta_ij); + + // conservative force = a0 * wr + // drag force = -gamma * wr^2 * (delx dot delv) / r + // random force = sigma * wr * rnd * dtinvsqrt; + + double a0_ij = STACKPARAMS?m_params[itype][jtype].a0:params(itype,jtype).a0; + fpair = a0_ij*wr; + fpair -= gamma_ij*wd*dot*rinv; + fpair += sigma_ij*wr*randnum*dtinvsqrt; + fpair *= factor_dpd*rinv; + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + f(j,0) -= delx*fpair; + f(j,1) -= dely*fpair; + f(j,2) -= delz*fpair; + } - evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + if (rmass) { + mass_i = rmass[i]; + mass_j = rmass[j]; + } else { + mass_i = mass[itype]; + mass_j = mass[jtype]; + } + massinv_i = 1.0 / mass_i; + massinv_j = 1.0 / mass_j; - double **x = atom->x; - double **f = atom->f; - int *type = atom->type; - int nlocal = atom->nlocal; - double *special_lj = force->special_lj; - int newton_pair = force->newton_pair; + // Compute the mechanical and conductive energy, uMech and uCond + mu_ij = massinv_i + massinv_j; + mu_ij *= force->ftm2v; - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; + uTmp = gamma_ij*wd*rinv*rinv*dot*dot + - 0.5*sigma_ij*sigma_ij*mu_ij*wd; + uTmp -= sigma_ij*wr*rinv*dot*randnum*dtinvsqrt; + uTmp *= 0.5; - // loop over neighbors of my atoms + a_duMech[i] += uTmp; + if (NEWTON_PAIR || j < nlocal) { + a_duMech[j] += uTmp; + } - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - factor_dpd = special_lj[sbmask(j)]; - j &= NEIGHMASK; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - jtype = type[j]; - - if (rsq < cutsq[itype][jtype]) { - r = sqrt(rsq); - if (r < EPSILON) continue; // r can be 0.0 in DPD systems - rinv = 1.0/r; - wr = 1.0 - r/cut[itype][jtype]; - wd = wr*wr; - - // conservative force = a0 * wr - fpair = a0[itype][jtype]*wr; - fpair *= factor_dpd*rinv; - - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; - if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; - } + // Compute uCond + randnum = rand_gen.normal(); + kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; + alpha_ij = sqrt(2.0*boltz*kappa_ij); + randPair = alpha_ij*wr*randnum*dtinvsqrt; - if (eflag) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; - evdwl *= factor_dpd; - } + uTmp = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd; + uTmp += randPair; + + a_duCond[i] += uTmp; + if (NEWTON_PAIR || j < nlocal) { + a_duCond[j] -= uTmp; + } - if (evflag) ev_tally(i,j,nlocal,newton_pair, - evdwl,0.0,fpair,delx,dely,delz); + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/d_cut(itype,jtype)); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0_ij*cut_ij * wd; + evdwl *= factor_dpd; + ev.evdwl += evdwl; } + + if (EVFLAG) this->template ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } } - if (vflag_fdotr) virial_fdotr_compute(); + a_f(i,0) += fx_i; + a_f(i,1) += fy_i; + a_f(i,2) += fz_i; + + rand_pool.free_state(rand_gen); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairDPDfdtEnergyComputeNoSplit(), ii, ev); } -*/ /* ---------------------------------------------------------------------- allocate all arrays @@ -281,69 +518,26 @@ void PairDPDfdtEnergyKokkos::allocate() PairDPDfdtEnergy::allocate(); int n = atom->ntypes; + int nlocal = atom->nlocal; + int nghost = atom->nghost; + memory->destroy(cutsq); memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -template -void PairDPDfdtEnergyKokkos::settings(int narg, char **arg) -{ - if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - PairDPDfdtEnergy::settings(2,arg); -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -template -void PairDPDfdtEnergyKokkos::init_style() -{ - PairDPDfdtEnergy::init_style(); - - neighflag = lmp->kokkos->neighflag; - int irequest = neighbor->nrequest - 1; - - neighbor->requests[irequest]-> - kokkos_host = Kokkos::Impl::is_same::value && - !Kokkos::Impl::is_same::value; - neighbor->requests[irequest]-> - kokkos_device = Kokkos::Impl::is_same::value; - - if (neighflag == HALF || neighflag == HALFTHREAD) { - neighbor->requests[irequest]->full = 0; - neighbor->requests[irequest]->half = 1; - } else { - error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk"); + k_params = Kokkos::DualView("PairDPDfdtEnergy::params",n+1,n+1); + params = k_params.d_view; + + if (!splitFDT_flag) { + memory->destroy(duCond); + memory->destroy(duMech); + memory->create_kokkos(k_duCond,duCond,nlocal+nghost+1,"pair:duCond"); + memory->create_kokkos(k_duMech,duMech,nlocal+nghost+1,"pair:duMech"); + d_duCond = k_duCond.view(); + d_duMech = k_duMech.view(); + h_duCond = k_duCond.h_view; + h_duMech = k_duMech.h_view; } - -/* - if (comm->ghost_velocity == 0) - error->all(FLERR,"Pair dpd/fdt/energy requires ghost atoms store velocity"); - - // if newton off, forces between atoms ij will be double computed - // using different random numbers - - if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, - "Pair dpd/fdt/energy requires newton pair on"); - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->ssa = 0; - for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"shardlow") == 0) - neighbor->requests[irequest]->ssa = 1; - - bool eos_flag = false; - for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"eos",3) == 0) eos_flag = true; - if(!eos_flag) error->all(FLERR,"pair_style dpd/fdt/energy requires an EOS to be specified"); -*/ } /* ---------------------------------------------------------------------- @@ -355,21 +549,129 @@ double PairDPDfdtEnergyKokkos::init_one(int i, int j) { double cutone = PairDPDfdtEnergy::init_one(i,j); + k_params.h_view(i,j).cut = cut[i][j]; + k_params.h_view(i,j).a0 = a0[i][j]; + k_params.h_view(i,j).sigma = sigma[i][j]; + k_params.h_view(i,j).kappa = kappa[i][j]; + k_params.h_view(j,i) = k_params.h_view(i,j); if(i(); + k_params.template modify(); return cutone; } +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void PairDPDfdtEnergyKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const +{ + const int EFLAG = eflag; + const int VFLAG = vflag_either; + + // The eatom and vatom arrays are atomic for Half/Thread neighbor style + Kokkos::View::value> > v_eatom = k_eatom.view(); + Kokkos::View::value> > v_vatom = k_vatom.view(); + + if (EFLAG) { + if (eflag_atom) { + const E_FLOAT epairhalf = 0.5 * epair; + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf; + if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf; + } else { + v_eatom[i] += epairhalf; + } + } + } + + if (VFLAG) { + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + if (vflag_global) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + + if (vflag_atom) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + v_vatom(j,0) += 0.5*v0; + v_vatom(j,1) += 0.5*v1; + v_vatom(j,2) += 0.5*v2; + v_vatom(j,3) += 0.5*v3; + v_vatom(j,4) += 0.5*v4; + v_vatom(j,5) += 0.5*v5; + } + } else { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +int PairDPDfdtEnergyKokkos::sbmask(const int& j) const { + return j >> SBBITS & 3; +} namespace LAMMPS_NS { template class PairDPDfdtEnergyKokkos; #ifdef KOKKOS_HAVE_CUDA template class PairDPDfdtEnergyKokkos; #endif -} - +} \ No newline at end of file diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index a8a5f25801..b8d22eff34 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -22,67 +22,115 @@ PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) #ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H #define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H -#include "pair_kokkos.h" #include "pair_dpd_fdt_energy.h" -#include "neigh_list_kokkos.h" +#include "pair_kokkos.h" +#include "kokkos_type.h" +#include "Kokkos_Random.hpp" +#include "rand_pool_wrap.h" namespace LAMMPS_NS { +struct TagPairDPDfdtEnergyZero{}; + +template +struct TagPairDPDfdtEnergyComputeSplit{}; + +template +struct TagPairDPDfdtEnergyComputeNoSplit{}; + template class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { public: - enum {EnabledNeighFlags=HALFTHREAD|HALF}; - enum {COUL_FLAG=0}; typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef EV_FLOAT value_type; + PairDPDfdtEnergyKokkos(class LAMMPS *); virtual ~PairDPDfdtEnergyKokkos(); virtual void compute(int, int); - virtual void settings(int, char **); void init_style(); double init_one(int, int); - protected: - void cleanup_copy(); + void operator()(TagPairDPDfdtEnergyZero, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairDPDfdtEnergyComputeSplit, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairDPDfdtEnergyComputeSplit, const int&) const; - template + template KOKKOS_INLINE_FUNCTION - F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&, EV_FLOAT&) const; - template + template KOKKOS_INLINE_FUNCTION - F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const; + + KOKKOS_INLINE_FUNCTION + int sbmask(const int& j) const; + + struct params_dpd { + params_dpd(){cut=0;a0=0;sigma=0;kappa=0;}; + params_dpd(int i){cut=0;a0=0;sigma=0;kappa=0;}; + F_FLOAT cut,a0,sigma,kappa; + }; + + protected: + int eflag,vflag; + int nlocal,neighflag; + int STACKPARAMS; + double dtinvsqrt; + double boltz; + + virtual void allocate(); + + Kokkos::DualView k_params; + typename Kokkos::DualView::t_dev_const_um params; + // hardwired to space for 15 atom types + params_dpd m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + F_FLOAT m_cut[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_x_array c_x; + typename ArrayTypes::t_v_array_randomread v; typename ArrayTypes::t_f_array f; typename ArrayTypes::t_int_1d_randomread type; + typename ArrayTypes::t_float_1d_randomread mass; + double *rmass; + typename AT::t_efloat_1d dpdTheta; + DAT::tdual_efloat_1d k_duCond,k_duMech; + typename AT::t_efloat_1d d_duCond,d_duMech; + HAT::t_efloat_1d h_duCond,h_duMech; DAT::tdual_efloat_1d k_eatom; DAT::tdual_virial_array k_vatom; - typename ArrayTypes::t_efloat_1d d_eatom; - typename ArrayTypes::t_virial_array d_vatom; - typename ArrayTypes::t_tagint_1d tag; + DAT::t_efloat_1d d_eatom; + DAT::t_virial_array d_vatom; - int newton_pair; - double special_lj[4]; + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist; + typename AT::t_int_1d_randomread d_numneigh; typename ArrayTypes::tdual_ffloat_2d k_cutsq; typename ArrayTypes::t_ffloat_2d d_cutsq; + /**/Kokkos::Random_XorShift64_Pool rand_pool; + typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type;/**/ - int neighflag; - int nlocal,nall,eflag,vflag; - - void allocate(); + /**RandPoolWrap rand_pool; + typedef RandWrap rand_type;/**/ - friend class PairComputeFunctor; - friend class PairComputeFunctor; - friend class PairComputeFunctor; - friend class PairComputeFunctor; - friend EV_FLOAT pair_compute_neighlist(PairDPDfdtEnergyKokkos*,NeighListKokkos*); - friend EV_FLOAT pair_compute_neighlist(PairDPDfdtEnergyKokkos*,NeighListKokkos*); - friend EV_FLOAT pair_compute(PairDPDfdtEnergyKokkos*,NeighListKokkos*); friend void pair_virial_fdotr_compute(PairDPDfdtEnergyKokkos*); }; diff --git a/src/KOKKOS/rand_pool_wrap.cpp b/src/KOKKOS/rand_pool_wrap.cpp new file mode 100644 index 0000000000..b6fd0dbc55 --- /dev/null +++ b/src/KOKKOS/rand_pool_wrap.cpp @@ -0,0 +1,72 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "comm.h" +#include "rand_pool_wrap.h" +#include "lammps.h" +#include "kokkos.h" +#include "random_mars.h" +#include "update.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +RandPoolWrap::RandPoolWrap(int, LAMMPS *lmp) : Pointers(lmp) +{ + random_thr = NULL; + nthreads = lmp->kokkos->num_threads; +} + +/* ---------------------------------------------------------------------- */ + +RandPoolWrap::~RandPoolWrap() +{ + +} + +void RandPoolWrap::destroy() +{ + if (random_thr) { + for (int i=1; i < nthreads; ++i) + delete random_thr[i]; + + delete[] random_thr; + random_thr = NULL; + } +} + +void RandPoolWrap::init(RanMars* random, int seed) +{ + // deallocate pool of RNGs + if (random_thr) { + for (int i=1; i < this->nthreads; ++i) + delete random_thr[i]; + + delete[] random_thr; + } + + // allocate pool of RNGs + // generate a random number generator instance for + // all threads != 0. make sure we use unique seeds. + nthreads = lmp->kokkos->num_threads; + random_thr = new RanMars*[nthreads]; + for (int tid = 1; tid < nthreads; ++tid) { + random_thr[tid] = new RanMars(lmp, seed + comm->me + + comm->nprocs*tid); + } + + // to ensure full compatibility with the serial style + // we use the serial random number generator instance for thread 0 + random_thr[0] = random; +} \ No newline at end of file diff --git a/src/KOKKOS/rand_pool_wrap.h b/src/KOKKOS/rand_pool_wrap.h new file mode 100644 index 0000000000..349896ee9a --- /dev/null +++ b/src/KOKKOS/rand_pool_wrap.h @@ -0,0 +1,84 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef RAND_POOL_WRAP_H +#define RAND_POOL_WRAP_H + +#include "pointers.h" +#include "kokkos_type.h" +#include "random_mars.h" +#include "error.h" + +namespace LAMMPS_NS { + +struct RandWrap { + class RanMars* rng; + + RandWrap() { + rng = NULL; + } + + KOKKOS_INLINE_FUNCTION + double drand() { + return rng->uniform(); + } + + KOKKOS_INLINE_FUNCTION + double normal() { + return rng->gaussian(); + } +}; + +class RandPoolWrap : protected Pointers { + public: + RandPoolWrap(int, class LAMMPS *); + ~RandPoolWrap(); + void destroy(); + void init(RanMars*, int); + + KOKKOS_INLINE_FUNCTION + RandWrap get_state() const + { +#ifdef KOKKOS_HAVE_CUDA + error->all(FLERR,"Cannot use Marsaglia RNG with GPUs"); +#endif + + RandWrap rand_wrap; + int tid = 0; +#ifndef KOKKOS_HAVE_CUDA + tid = LMPDeviceType::hardware_thread_id(); +#endif + rand_wrap.rng = random_thr[tid]; + return rand_wrap; + } + + KOKKOS_INLINE_FUNCTION + void free_state(RandWrap) const + { + + } + + void clean_copy() { random_thr = NULL; } + + private: + class RanMars **random_thr; + int nthreads; +}; + +} + +#endif + +/* ERROR/WARNING messages: + +*/ diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 558994d35e..19994acfa1 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -54,6 +54,8 @@ PairDPDfdtEnergy::PairDPDfdtEnergy(LAMMPS *lmp) : Pair(lmp) PairDPDfdtEnergy::~PairDPDfdtEnergy() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); diff --git a/src/USER-DPD/pair_dpd_fdt_energy.h b/src/USER-DPD/pair_dpd_fdt_energy.h index 335beea7e3..ff29667682 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.h +++ b/src/USER-DPD/pair_dpd_fdt_energy.h @@ -31,8 +31,8 @@ class PairDPDfdtEnergy : public Pair { virtual void compute(int, int); virtual void settings(int, char **); virtual void coeff(int, char **); - void init_style(); - double init_one(int, int); + virtual void init_style(); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); virtual void write_restart_settings(FILE *); @@ -53,7 +53,7 @@ class PairDPDfdtEnergy : public Pair { int seed; bool splitFDT_flag; - void allocate(); + virtual void allocate(); }; -- GitLab From 6f51c3b75c49e4777304e6f926ad53f4792e2ce1 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 16:25:31 -0700 Subject: [PATCH 023/337] Fixing issues in pair_multi_lucy_rx_kokkos --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 4 ---- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 1 - 2 files changed, 5 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 03bbaf9907..76337b5219 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -72,8 +72,6 @@ PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMult datamask_modify = EMPTY_MASK; update_table = 0; - ntables = 0; - tables = NULL; h_table = new TableHost(); d_table = new TableDevice(); @@ -112,11 +110,9 @@ void PairMultiLucyRXKokkos::init_style() if (neighflag == FULL) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->ghost = 1; } else if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->ghost = 1; } else { error->all(FLERR,"Cannot use chosen neighbor list style with multi/lucy/rx/kk"); } diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index a259588f78..b205f00796 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -119,7 +119,6 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { // double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; //}; - int tabstyle,tablength; /*struct TableDeviceConst { typename ArrayTypes::t_ffloat_2d_randomread cutsq; typename ArrayTypes::t_int_2d_randomread tabindex; -- GitLab From f62a6fe5a55d17cb95d0a3088d2c5d7f7f10b0ee Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 16:50:22 -0700 Subject: [PATCH 024/337] Renaming rand_pool_wrap to rand_pool_wrap_kokkos --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 2 +- src/KOKKOS/{rand_pool_wrap.cpp => rand_pool_wrap_kokkos.cpp} | 4 ++-- src/KOKKOS/{rand_pool_wrap.h => rand_pool_wrap_kokkos.h} | 0 3 files changed, 3 insertions(+), 3 deletions(-) rename src/KOKKOS/{rand_pool_wrap.cpp => rand_pool_wrap_kokkos.cpp} (98%) rename src/KOKKOS/{rand_pool_wrap.h => rand_pool_wrap_kokkos.h} (100%) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index b8d22eff34..67fa315721 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -26,7 +26,7 @@ PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) #include "pair_kokkos.h" #include "kokkos_type.h" #include "Kokkos_Random.hpp" -#include "rand_pool_wrap.h" +#include "rand_pool_wrap_kokkos.h" namespace LAMMPS_NS { diff --git a/src/KOKKOS/rand_pool_wrap.cpp b/src/KOKKOS/rand_pool_wrap_kokkos.cpp similarity index 98% rename from src/KOKKOS/rand_pool_wrap.cpp rename to src/KOKKOS/rand_pool_wrap_kokkos.cpp index b6fd0dbc55..c11764640b 100644 --- a/src/KOKKOS/rand_pool_wrap.cpp +++ b/src/KOKKOS/rand_pool_wrap_kokkos.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ #include "comm.h" -#include "rand_pool_wrap.h" +#include "rand_pool_wrap_kokkos.h" #include "lammps.h" #include "kokkos.h" #include "random_mars.h" @@ -69,4 +69,4 @@ void RandPoolWrap::init(RanMars* random, int seed) // to ensure full compatibility with the serial style // we use the serial random number generator instance for thread 0 random_thr[0] = random; -} \ No newline at end of file +} diff --git a/src/KOKKOS/rand_pool_wrap.h b/src/KOKKOS/rand_pool_wrap_kokkos.h similarity index 100% rename from src/KOKKOS/rand_pool_wrap.h rename to src/KOKKOS/rand_pool_wrap_kokkos.h -- GitLab From 889ee78f8ba0587020cffe61d5a6cb6515f2e4c6 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 17:15:02 -0700 Subject: [PATCH 025/337] Change necessary for pair_exp6_rx_kokkos to compile on GPU --- src/USER-DPD/pair_exp6_rx.h | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/src/USER-DPD/pair_exp6_rx.h b/src/USER-DPD/pair_exp6_rx.h index f9654e4086..2dfc1c1a2e 100644 --- a/src/USER-DPD/pair_exp6_rx.h +++ b/src/USER-DPD/pair_exp6_rx.h @@ -37,6 +37,14 @@ class PairExp6rx : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); + struct Param { + double epsilon,rm,alpha; + int ispecies; + char *name, *potential; // names of unique molecules and interaction type + char *tablename; // name of interaction table + int potentialType; // enumerated interaction potential type. + }; + protected: enum{LINEAR}; double cut_global; @@ -48,13 +56,6 @@ class PairExp6rx : public Pair { int *mol2param; // mapping from molecule to parameters int nparams; // # of stored parameter sets int maxparam; // max # of parameter sets - struct Param { - double epsilon,rm,alpha; - int ispecies; - char *name, *potential; // names of unique molecules and interaction type - char *tablename; // name of interaction table - int potentialType; // enumerated interaction potential type. - }; Param *params; // parameter set for an I-J-K interaction int nspecies; -- GitLab From 35803c75c970c4f978a8623a1364fbce8e337126 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 20 Dec 2016 17:03:46 -0700 Subject: [PATCH 026/337] Fixing issues found during GPU runtime testing --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 79 ++++++++++++++++++-------- src/KOKKOS/fix_eos_table_rx_kokkos.h | 6 +- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 9 +-- 3 files changed, 65 insertions(+), 29 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 3b22f61e66..cf77e25ff4 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -49,6 +49,13 @@ FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char k_error_flag = DAT::tdual_int_scalar("fix:error_flag"); k_warning_flag = DAT::tdual_int_scalar("fix:warning_flag"); + + k_dHf = DAT::tdual_float_1d("fix:dHf",nspecies); + for (int n = 0; n < nspecies; n++) + k_dHf.h_view(n) = dHf[n]; + k_dHf.modify(); + k_dHf.sync(); + d_dHf = k_dHf.view(); } /* ---------------------------------------------------------------------- */ @@ -73,6 +80,7 @@ void FixEOStableRXKokkos::setup(int vflag) copymode = 1; int nlocal = atom->nlocal; + double boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -82,16 +90,20 @@ void FixEOStableRXKokkos::setup(int vflag) uCGnew = atomKK->k_uCGnew.view(); dvector = atomKK->k_dvector.view(); - atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); - atomKK->modified(execution_space,UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK); - - if (!this->restart_reset) + if (!this->restart_reset) { + atomKK->sync(execution_space,MASK_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + atomKK->modified(execution_space,UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + } // Communicate the updated momenta and velocities to all nodes + atomKK->sync(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK); comm->forward_comm_fix(this); + atomKK->modified(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + atomKK->modified(execution_space,DPDTHETA_MASK); error_check(); @@ -127,6 +139,7 @@ void FixEOStableRXKokkos::init() copymode = 1; int nlocal = atom->nlocal; + double boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -134,13 +147,15 @@ void FixEOStableRXKokkos::init() dpdTheta= atomKK->k_dpdTheta.view(); dvector = atomKK->k_dvector.view(); - atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); - atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK); - - if (this->restart_reset) + if (this->restart_reset) { + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); - else + atomKK->modified(execution_space,DPDTHETA_MASK); + } else { + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK); + } error_check(); @@ -172,6 +187,7 @@ void FixEOStableRXKokkos::post_integrate() copymode = 1; int nlocal = atom->nlocal; + double boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -210,6 +226,7 @@ void FixEOStableRXKokkos::end_of_step() copymode = 1; int nlocal = atom->nlocal; + double boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -219,18 +236,24 @@ void FixEOStableRXKokkos::end_of_step() uCGnew = atomKK->k_uCGnew.view(); dvector = atomKK->k_dvector.view(); - atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); - atomKK->modified(execution_space,UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK); // Communicate the ghost uCGnew + atomKK->sync(Host,UCG_MASK | UCGNEW_MASK); comm->reverse_comm_fix(this); + atomKK->modified(Host,UCG_MASK | UCGNEW_MASK); + atomKK->sync(execution_space,MASK_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + atomKK->modified(execution_space,UCHEM_MASK | UCG_MASK | UCGNEW_MASK); // Communicate the updated momenta and velocities to all nodes + atomKK->sync(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK); comm->forward_comm_fix(this); + atomKK->modified(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + atomKK->modified(execution_space,DPDTHETA_MASK); error_check(); @@ -265,13 +288,13 @@ void FixEOStableRXKokkos::energy_lookup(int id, double thetai, doubl //uTmp = tb->e[itable] + fraction*tb->de[itable]; uTmp = d_table_const.e(ispecies,itable) + fraction*d_table_const.de(ispecies,itable); - uTmp += dHf[ispecies]; + uTmp += d_dHf[ispecies]; // mol fraction form: ui += dvector(ispecies,id)*uTmp; nTotal += dvector(ispecies,id); } } - ui = ui - double(nTotal+1.5)*force->boltz*thetai; // need class variable + ui = ui - double(nTotal+1.5)*boltz*thetai; } /* ---------------------------------------------------------------------- @@ -344,13 +367,16 @@ template int FixEOStableRXKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { int ii,jj,m; + HAT::t_efloat_1d h_uChem = atomKK->k_uChem.h_view; + HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view; + HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view; m = 0; for (ii = 0; ii < n; ii++) { jj = list[ii]; - buf[m++] = uChem[jj]; - buf[m++] = uCG[jj]; - buf[m++] = uCGnew[jj]; + buf[m++] = h_uChem[jj]; + buf[m++] = h_uCG[jj]; + buf[m++] = h_uCGnew[jj]; } return m; } @@ -361,13 +387,16 @@ template void FixEOStableRXKokkos::unpack_forward_comm(int n, int first, double *buf) { int ii,m,last; + HAT::t_efloat_1d h_uChem = atomKK->k_uChem.h_view; + HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view; + HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view; m = 0; last = first + n ; for (ii = first; ii < last; ii++){ - uChem[ii] = buf[m++]; - uCG[ii] = buf[m++]; - uCGnew[ii] = buf[m++]; + h_uChem[ii] = buf[m++]; + h_uCG[ii] = buf[m++]; + h_uCGnew[ii] = buf[m++]; } } @@ -377,12 +406,14 @@ template int FixEOStableRXKokkos::pack_reverse_comm(int n, int first, double *buf) { int i,m,last; + HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view; + HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view; m = 0; last = first + n; for (i = first; i < last; i++) { - buf[m++] = uCG[i]; - buf[m++] = uCGnew[i]; + buf[m++] = h_uCG[i]; + buf[m++] = h_uCGnew[i]; } return m; } @@ -393,13 +424,15 @@ template void FixEOStableRXKokkos::unpack_reverse_comm(int n, int *list, double *buf) { int i,j,m; + HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view; + HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view; m = 0; for (i = 0; i < n; i++) { j = list[i]; - uCG[j] += buf[m++]; - uCGnew[j] += buf[m++]; + h_uCG[j] += buf[m++]; + h_uCGnew[j] += buf[m++]; } } diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 3b9a00afe2..d4a5094ae0 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -105,12 +105,15 @@ class FixEOStableRXKokkos : public FixEOStableRX { int **tabindex; + double boltz; + void allocate(); void error_check(); int update_table; void create_kokkos_tables(); - //double *dHf; + DAT::tdual_float_1d k_dHf; + typename AT::t_float_1d d_dHf; typename AT::t_int_1d mask; typename AT::t_efloat_1d uCond,uMech,uChem,uCG,uCGnew,rho,dpdTheta,duChem; @@ -124,7 +127,6 @@ class FixEOStableRXKokkos : public FixEOStableRX { int pack_forward_comm(int , int *, double *, int, int *); void unpack_forward_comm(int , int , double *); - //int *eosSpecies; }; } diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index e6b8a80f44..a2c70ca115 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -645,7 +645,7 @@ void PairExp6rxKokkos::read_file(char *file) int params_per_line = 5; char **words = new char*[params_per_line+1]; - memory->sfree(params); + memory->destroy_kokkos(k_params,params); params = NULL; nparams = maxparam = 0; @@ -723,6 +723,7 @@ void PairExp6rxKokkos::read_file(char *file) // load up parameter settings and error check their values if (nparams == maxparam) { + k_params.template modify(); maxparam += DELTA; memory->grow_kokkos(k_params,params,maxparam, "pair:params"); @@ -823,7 +824,7 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double nTotal += dvector(ispecies,id); nTotal_old += dvector(ispecies+nspecies,id); - iparam = mol2param[ispecies]; + iparam = d_mol2param[ispecies]; if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { @@ -840,7 +841,7 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double fractionOFA = nTotalOFA / nTotal; for (int ispecies = 0; ispecies < nspecies; ispecies++) { - iparam = mol2param[ispecies]; + iparam = d_mol2param[ispecies]; if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; // If Site1 matches a pure species, then grab the parameters @@ -881,7 +882,7 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double xMolei_old = dvector(ispecies+nspecies,id)/nTotalOFA_old; for (int jspecies = 0; jspecies < nspecies; jspecies++) { - jparam = mol2param[jspecies]; + jparam = d_mol2param[jspecies]; if (jparam < 0 || d_params[jparam].potentialType != exp6PotentialType ) continue; if (isite1 == d_params[jparam].ispecies || isite2 == d_params[jparam].ispecies) continue; rmj = d_params[jparam].rm; -- GitLab From 73326922d67c756653f4607222b63ac1b5378139 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 21 Dec 2016 08:56:48 -0700 Subject: [PATCH 027/337] Fixing Kokkos issue in fix_eos_table_rx_kokkos --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index cf77e25ff4..c47923680c 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -80,7 +80,7 @@ void FixEOStableRXKokkos::setup(int vflag) copymode = 1; int nlocal = atom->nlocal; - double boltz = force->boltz; + boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -139,7 +139,7 @@ void FixEOStableRXKokkos::init() copymode = 1; int nlocal = atom->nlocal; - double boltz = force->boltz; + boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -187,7 +187,7 @@ void FixEOStableRXKokkos::post_integrate() copymode = 1; int nlocal = atom->nlocal; - double boltz = force->boltz; + boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -226,7 +226,7 @@ void FixEOStableRXKokkos::end_of_step() copymode = 1; int nlocal = atom->nlocal; - double boltz = force->boltz; + boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); -- GitLab From 807d9529da32778eb6dbc2216f6a72b1e1325d3c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 21 Dec 2016 10:41:29 -0700 Subject: [PATCH 028/337] Fixing issues found during GPU runtime testing --- lib/kokkos/algorithms/src/Kokkos_Random.hpp | 8 +++--- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 29 ++++++++++++--------- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 3 ++- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 5 +--- src/KOKKOS/pair_exp6_rx_kokkos.h | 1 - 5 files changed, 23 insertions(+), 23 deletions(-) diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index d54abeceb0..afe6b54e90 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -910,8 +910,8 @@ namespace Kokkos { double S = 2.0; double U; while(S>=1.0) { - U = drand(); - const double V = drand(); + U = 2.0*drand() - 1.0; + const double V = 2.0*drand() - 1.0; S = U*U+V*V; } return U*sqrt(-2.0*log(S)/S); @@ -1163,8 +1163,8 @@ namespace Kokkos { double S = 2.0; double U; while(S>=1.0) { - U = drand(); - const double V = drand(); + U = 2.0*drand() - 1.0; + const double V = 2.0*drand() - 1.0; S = U*U+V*V; } return U*sqrt(-2.0*log(S)/S); diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 3b49f43246..310f4689cb 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -138,10 +138,14 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) k_cutsq.template sync(); k_params.template sync(); - atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DPDTHETA_MASK | RMASS_MASK); + atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK); if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK); - else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); - atomKK->k_mass.sync(); + else atomKK->modified(execution_space,F_MASK); + + special_lj[0] = force->special_lj[0]; + special_lj[1] = force->special_lj[1]; + special_lj[2] = force->special_lj[2]; + special_lj[3] = force->special_lj[3]; nlocal = atom->nlocal; int nghost = atom->nghost; @@ -155,6 +159,7 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; boltz = force->boltz; + ftm2v = force->ftm2v; int STACKPARAMS = 0; // optimize @@ -195,7 +200,8 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) h_duMech = k_duMech.h_view; Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal+nghost),*this); - atomKK->sync(execution_space,V_MASK); + atomKK->sync(execution_space,V_MASK | DPDTHETA_MASK | RMASS_MASK); + atomKK->k_mass.sync(); // loop over neighbors of my atoms @@ -219,15 +225,12 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) // Communicate the ghost delta energies to the locally owned atoms + // this memory transfer can be removed when fix_dpd_fdt_energy_kokkos is added k_duCond.template modify(); k_duCond.template sync(); k_duMech.template modify(); k_duMech.template sync(); comm->reverse_comm_pair(this); - //k_duCond.template modify(); - //k_duCond.template sync(); - //k_duMech.template modify(); - //k_duMech.template sync(); } if (eflag_global) eng_vdwl += ev.evdwl; @@ -335,7 +338,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp ev.evdwl += evdwl; } - if (EVFLAG) this->template ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + if (EVFLAG) this->template ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } } @@ -437,9 +440,9 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo fy_i += dely*fpair; fz_i += delz*fpair; if (NEWTON_PAIR || j < nlocal) { - f(j,0) -= delx*fpair; - f(j,1) -= dely*fpair; - f(j,2) -= delz*fpair; + a_f(j,0) -= delx*fpair; + a_f(j,1) -= dely*fpair; + a_f(j,2) -= delz*fpair; } if (rmass) { @@ -454,7 +457,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo // Compute the mechanical and conductive energy, uMech and uCond mu_ij = massinv_i + massinv_j; - mu_ij *= force->ftm2v; + mu_ij *= ftm2v; uTmp = gamma_ij*wd*rinv*rinv*dot*dot - 0.5*sigma_ij*sigma_ij*mu_ij*wd; diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 67fa315721..8e7d01de2a 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -89,7 +89,8 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { int nlocal,neighflag; int STACKPARAMS; double dtinvsqrt; - double boltz; + double boltz,ftm2v; + double special_lj[4]; virtual void allocate(); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index a2c70ca115..8ab7d62324 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -148,10 +148,6 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) special_lj[1] = force->special_lj[1]; special_lj[2] = force->special_lj[2]; special_lj[3] = force->special_lj[3]; - special_coul[0] = force->special_coul[0]; - special_coul[1] = force->special_coul[1]; - special_coul[2] = force->special_coul[2]; - special_coul[3] = force->special_coul[3]; newton_pair = force->newton_pair; atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); @@ -595,6 +591,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxComputetemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 366cf99d75..7dfe20fc22 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -89,7 +89,6 @@ class PairExp6rxKokkos : public PairExp6rx { protected: int eflag,vflag; int nlocal,newton_pair,neighflag; - double special_coul[4]; double special_lj[4]; typename AT::t_x_array_randomread x; -- GitLab From 163b61a32eff89364b99ca0e9dbde28364a65ded Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 21 Dec 2016 15:37:00 -0700 Subject: [PATCH 029/337] Removing pair_table_rx_kokkos from Kokkos Install.sh since it isn't ready for runtime testing --- src/KOKKOS/Install.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 94be32cc32..17e9f93c9d 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -190,8 +190,8 @@ action pair_vashishta_kokkos.cpp pair_vashishta.cpp action pair_vashishta_kokkos.h pair_vashishta.h action pair_table_kokkos.cpp action pair_table_kokkos.h -action pair_table_rx_kokkos.cpp pair_table_rx.cpp -action pair_table_rx_kokkos.h pair_table_rx.h +#action pair_table_rx_kokkos.cpp pair_table_rx.cpp +#action pair_table_rx_kokkos.h pair_table_rx.h action pair_tersoff_kokkos.cpp pair_tersoff.cpp action pair_tersoff_kokkos.h pair_tersoff.h action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp -- GitLab From f6fe61196da6acb067c321433dcfa31dba8fc39e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 22 Dec 2016 11:34:17 -0700 Subject: [PATCH 030/337] CPU runtime tested version of pair_multi_lucy_rx_kokkos --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 9 ++- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 11 ++-- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 70 ++++++++++------------- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 30 ++++------ src/USER-DPD/pair_multi_lucy_rx.h | 12 ++-- 5 files changed, 61 insertions(+), 71 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 310f4689cb..133d366fbc 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -58,6 +58,9 @@ PairDPDfdtEnergyKokkos::~PairDPDfdtEnergyKokkos() { if (copymode) return; + memory->destroy_kokkos(k_eatom,eatom); + memory->destroy_kokkos(k_vatom,vatom); + if (allocated) { memory->destroy_kokkos(k_duCond,duCond); memory->destroy_kokkos(k_duMech,duMech); @@ -335,7 +338,8 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp // eng shifted to 0.0 at cutoff evdwl = 0.5*a0_ij*cut_ij * wd; evdwl *= factor_dpd; - ev.evdwl += evdwl; + if (EVFLAG) + ev.evdwl += ((NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); @@ -489,7 +493,8 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo // eng shifted to 0.0 at cutoff evdwl = 0.5*a0_ij*cut_ij * wd; evdwl *= factor_dpd; - ev.evdwl += evdwl; + if (EVFLAG) + ev.evdwl += ((NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 8ab7d62324..559948067d 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -153,6 +153,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); + k_cutsq.template sync(); // Initialize the Exp6 parameter data for both the local // and ghost atoms. Make the parameter data persistent @@ -495,7 +496,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxComputetemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } @@ -630,6 +632,7 @@ void PairExp6rxKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); + k_cutsq.template modify(); memory->create(cut,n+1,n+1,"pair:cut_lj"); } diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 76337b5219..1dc8ccbae9 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -71,7 +71,7 @@ PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMult datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; - update_table = 0; + update_table = 1; h_table = new TableHost(); d_table = new TableDevice(); @@ -85,8 +85,14 @@ PairMultiLucyRXKokkos::~PairMultiLucyRXKokkos() { if (copymode) return; + memory->destroy_kokkos(k_eatom,eatom); + memory->destroy_kokkos(k_vatom,vatom); + + memory->destroy_kokkos(k_cutsq,cutsq); + delete h_table; delete d_table; + tabindex = NULL; } /* ---------------------------------------------------------------------- */ @@ -123,6 +129,8 @@ void PairMultiLucyRXKokkos::init_style() template void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) { + copymode = 1; + if (update_table) create_kokkos_tables(); @@ -130,6 +138,8 @@ void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) compute_style(eflag_in,vflag_in); else if(tabstyle == LINEAR) compute_style(eflag_in,vflag_in); + + copymode = 0; } /* ---------------------------------------------------------------------- */ @@ -138,15 +148,9 @@ template template void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in) { - copymode = 1; - eflag = eflag_in; vflag = vflag_in; - double evdwl,evdwlOld; - - evdwlOld = 0.0; - evdwl = 0.0; if (neighflag == FULL) no_virial_fdotr_compute = 1; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; @@ -175,6 +179,7 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DPDRHO_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); + k_cutsq.template sync(); nlocal = atom->nlocal; int nghost = atom->nghost; @@ -250,8 +255,6 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in k_vatom.template modify(); k_vatom.template sync(); } - - copymode = 0; } template @@ -316,10 +319,12 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeinnersq || rho[j]*rho[j] < tb->innersq){ if (rho[i]*rho[i] < d_table_const.innersq(tidx) || rho[j]*rho[j] < d_table_const.innersq(tidx)){ k_error_flag.d_view() = 1; } + if (TABSTYLE == LOOKUP) { //itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); itable = static_cast (((rho[i]*rho[i]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); @@ -338,6 +343,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute ((rho[i]*rho[i] - tb->innersq) * tb->invdelta); itable = static_cast ((rho[i]*rho[i] - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); //jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); @@ -395,8 +401,9 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); itable = static_cast (((rho[i]*rho[i]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); //if (TABSTYLE == LOOKUP) evdwl = tb->e[itable]; - if (TABSTYLE == LOOKUP) evdwl = d_table_const.e(tidx,itable); - else if (TABSTYLE == LINEAR){ + if (TABSTYLE == LOOKUP) { + evdwl = d_table_const.e(tidx,itable); + } else if (TABSTYLE == LINEAR) { if (itable >= tlm1){ k_error_flag.d_view() = 2; } @@ -404,7 +411,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputersq[itable]) * tb->invdelta); else fraction_i = (((rho[i]*rho[i]) - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx)); //evdwl = tb->e[itable] + fraction_i*tb->de[itable]; - evdwl = d_table_const.e(tidx,itable); + fraction_i*d_table_const.de(tidx,itable); + evdwl = d_table_const.e(tidx,itable) + fraction_i*d_table_const.de(tidx,itable); } else k_error_flag.d_view() = 3; evdwl *=(pi*d_cutsq(itype,itype)*d_cutsq(itype,itype))/84.0; @@ -417,7 +424,8 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute @@ -433,8 +441,6 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute void PairMultiLucyRXKokkos::computeLocalDensity() { - copymode = 1; - x = atomKK->k_x.view(); type = atomKK->k_type.view(); rho = atomKK->k_rho.view(); @@ -491,8 +497,6 @@ void PairMultiLucyRXKokkos::computeLocalDensity() } comm->forward_comm_pair(this); - - copymode = 0; } template @@ -506,6 +510,7 @@ template KOKKOS_INLINE_FUNCTION void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLocalDensity, const int &ii) const { + // The rho array is atomic for Half/Thread neighbor style Kokkos::View::value> > a_rho = rho; @@ -565,6 +570,7 @@ void PairMultiLucyRXKokkos::getParams(int id, double &fractionOld1, double fractionOld, fraction; double nTotal, nTotalOld; + nTotal = 0.0; nTotalOld = 0.0; for (int ispecies = 0; ispecies < nspecies; ispecies++){ @@ -796,7 +802,6 @@ void PairMultiLucyRXKokkos::create_kokkos_tables() memory->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq"); memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta"); - memory->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6"); if(tabstyle == LOOKUP) { memory->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e"); @@ -816,12 +821,9 @@ void PairMultiLucyRXKokkos::create_kokkos_tables() h_table->innersq[i] = tb->innersq; h_table->invdelta[i] = tb->invdelta; - h_table->deltasq6[i] = tb->deltasq6; for(int j = 0; jrsq.dimension_1(); j++) h_table->rsq(i,j) = tb->rsq[j]; - for(int j = 0; jdrsq.dimension_1(); j++) - h_table->drsq(i,j) = tb->drsq[j]; for(int j = 0; je.dimension_1(); j++) h_table->e(i,j) = tb->e[j]; for(int j = 0; jde.dimension_1(); j++) @@ -830,40 +832,26 @@ void PairMultiLucyRXKokkos::create_kokkos_tables() h_table->f(i,j) = tb->f[j]; for(int j = 0; jdf.dimension_1(); j++) h_table->df(i,j) = tb->df[j]; - for(int j = 0; je2.dimension_1(); j++) - h_table->e2(i,j) = tb->e2[j]; - for(int j = 0; jf2.dimension_1(); j++) - h_table->f2(i,j) = tb->f2[j]; } Kokkos::deep_copy(d_table->innersq,h_table->innersq); Kokkos::deep_copy(d_table->invdelta,h_table->invdelta); - Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6); Kokkos::deep_copy(d_table->rsq,h_table->rsq); - Kokkos::deep_copy(d_table->drsq,h_table->drsq); Kokkos::deep_copy(d_table->e,h_table->e); Kokkos::deep_copy(d_table->de,h_table->de); Kokkos::deep_copy(d_table->f,h_table->f); Kokkos::deep_copy(d_table->df,h_table->df); - Kokkos::deep_copy(d_table->e2,h_table->e2); - Kokkos::deep_copy(d_table->f2,h_table->f2); Kokkos::deep_copy(d_table->tabindex,h_table->tabindex); d_table_const.innersq = d_table->innersq; d_table_const.invdelta = d_table->invdelta; - d_table_const.deltasq6 = d_table->deltasq6; d_table_const.rsq = d_table->rsq; - d_table_const.drsq = d_table->drsq; d_table_const.e = d_table->e; d_table_const.de = d_table->de; d_table_const.f = d_table->f; d_table_const.df = d_table->df; - d_table_const.e2 = d_table->e2; - d_table_const.f2 = d_table->f2; - - Kokkos::deep_copy(d_table->cutsq,h_table->cutsq); update_table = 0; } @@ -878,11 +866,14 @@ void PairMultiLucyRXKokkos::allocate() const int nt = atom->ntypes + 1; memory->create(setflag,nt,nt,"pair:setflag"); - memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq"); - memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex"); - d_table_const.cutsq = d_table->cutsq; + memory->create_kokkos(k_cutsq,cutsq,nt,nt,"pair:cutsq"); + d_cutsq = k_cutsq.template view(); + k_cutsq.template modify(); + + memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex"); d_table_const.tabindex = d_table->tabindex; + memset(&setflag[0][0],0,nt*nt*sizeof(int)); memset(&cutsq[0][0],0,nt*nt*sizeof(double)); memset(&tabindex[0][0],0,nt*nt*sizeof(int)); @@ -916,9 +907,6 @@ void PairMultiLucyRXKokkos::settings(int narg, char **arg) d_table_const.tabindex = d_table->tabindex = typename ArrayTypes::t_int_2d(); h_table->tabindex = typename ArrayTypes::t_int_2d(); - - d_table_const.cutsq = d_table->cutsq = typename ArrayTypes::t_ffloat_2d(); - h_table->cutsq = typename ArrayTypes::t_ffloat_2d(); } allocated = 0; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index b205f00796..a6622ac4ec 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -120,44 +120,38 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { //}; /*struct TableDeviceConst { - typename ArrayTypes::t_ffloat_2d_randomread cutsq; - typename ArrayTypes::t_int_2d_randomread tabindex; - typename ArrayTypes::t_ffloat_1d_randomread innersq,invdelta,deltasq6; - typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; + typename AT::t_int_2d_randomread tabindex; + typename AT::t_ffloat_1d_randomread innersq,invdelta; + typename AT::t_ffloat_2d_randomread rsq,e,de,f,df; };*/ //Its faster not to use texture fetch if the number of tables is less than 32! struct TableDeviceConst { - typename ArrayTypes::t_ffloat_2d cutsq; - typename ArrayTypes::t_int_2d tabindex; - typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; - typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; + typename AT::t_int_2d tabindex; + typename AT::t_ffloat_1d innersq,invdelta; + typename AT::t_ffloat_2d_randomread rsq,e,de,f,df; }; struct TableDevice { - typename ArrayTypes::t_ffloat_2d cutsq; - typename ArrayTypes::t_int_2d tabindex; - typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; - typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; + typename AT::t_int_2d tabindex; + typename AT::t_ffloat_1d innersq,invdelta; + typename AT::t_ffloat_2d rsq,e,de,f,df; }; struct TableHost { - typename ArrayTypes::t_ffloat_2d cutsq; - typename ArrayTypes::t_int_2d tabindex; - typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; - typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; + HAT::t_int_2d tabindex; + HAT::t_ffloat_1d innersq,invdelta; + HAT::t_ffloat_2d rsq,e,de,f,df; }; TableDeviceConst d_table_const; TableDevice* d_table; TableHost* h_table; - int **tabindex; F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; void allocate(); int update_table; void create_kokkos_tables(); - void cleanup_copy(); KOKKOS_INLINE_FUNCTION void getParams(int, double &, double &, double &, double &) const; diff --git a/src/USER-DPD/pair_multi_lucy_rx.h b/src/USER-DPD/pair_multi_lucy_rx.h index 2913716c5a..0562739c50 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.h +++ b/src/USER-DPD/pair_multi_lucy_rx.h @@ -30,17 +30,17 @@ class PairMultiLucyRX : public Pair { virtual ~PairMultiLucyRX(); virtual void compute(int, int); - void settings(int, char **); + virtual void settings(int, char **); void coeff(int, char **); double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); - int pack_reverse_comm(int, int, double *); - void unpack_reverse_comm(int, int *, double *); + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); void computeLocalDensity(); double rho_0; @@ -64,7 +64,7 @@ class PairMultiLucyRX : public Pair { int **tabindex; - void allocate(); + virtual void allocate(); void read_table(Table *, char *, char *); void param_extract(Table *, char *); void bcast_table(Table *); -- GitLab From a4ab877c4672b919ed5807864f5db726ef522926 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 22 Dec 2016 13:16:57 -0700 Subject: [PATCH 031/337] Change to allow pair_dpd_fdt_energy_kokkos --- src/USER-DPD/fix_dpd_energy.cpp | 2 ++ src/USER-DPD/fix_rx.cpp | 3 +++ src/USER-DPD/fix_shardlow.cpp | 2 ++ 3 files changed, 7 insertions(+) diff --git a/src/USER-DPD/fix_dpd_energy.cpp b/src/USER-DPD/fix_dpd_energy.cpp index 05907a5fcf..475e12f02f 100644 --- a/src/USER-DPD/fix_dpd_energy.cpp +++ b/src/USER-DPD/fix_dpd_energy.cpp @@ -34,6 +34,8 @@ FixDPDenergy::FixDPDenergy(LAMMPS *lmp, int narg, char **arg) : pairDPDE = NULL; pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1); + if (pairDPDE == NULL) + pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1); if (pairDPDE == NULL) error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix dpd/energy"); diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index df67cf4035..0bd560b241 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -627,6 +627,9 @@ int FixRX::setmask() void FixRX::init() { pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1); + if (pairDPDE == NULL) + pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1); + if (pairDPDE == NULL) error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix rx"); diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 28c5382237..541f4ba3c3 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -94,6 +94,8 @@ FixShardlow::FixShardlow(LAMMPS *lmp, int narg, char **arg) : pairDPDE = NULL; pairDPD = (PairDPDfdt *) force->pair_match("dpd/fdt",1); pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1); + if (pairDPDE == NULL) + pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1); if(pairDPDE){ comm_forward = 3; -- GitLab From a36e563aa56e8e3a31f19f8b010301c3b170b941 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 22 Dec 2016 14:37:42 -0700 Subject: [PATCH 032/337] Temporarily reverting change to pair_table_kokkos to allow runtime testing --- src/KOKKOS/pair_table_kokkos.cpp | 758 ++++++++++++++++++++++++++++++- src/KOKKOS/pair_table_kokkos.h | 44 +- 2 files changed, 790 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index b8b647964c..5230d1a91f 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Christian Trott (SNL) + Contributing author: Paul Crozier (SNL) ------------------------------------------------------------------------- */ #include @@ -41,7 +41,7 @@ enum{FULL,HALFTHREAD,HALF}; /* ---------------------------------------------------------------------- */ template -PairTableKokkos::PairTableKokkos(LAMMPS *lmp) : PairTable(lmp) +PairTableKokkos::PairTableKokkos(LAMMPS *lmp) : Pair(lmp) { update_table = 0; atomKK = (AtomKokkos *) atom; @@ -98,7 +98,6 @@ void PairTableKokkos::compute_style(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; @@ -196,7 +195,6 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c //if (rsq < d_table_const.innersq(tidx)) // error->one(FLERR,"Pair distance < table inner cutoff"); - if (Specialisation::TabStyle == LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); //if (itable >= tlm1) @@ -314,6 +312,8 @@ void PairTableKokkos::create_kokkos_tables() memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq"); } + + for(int i=0; i < ntables; i++) { Table* tb = &tables[i]; @@ -451,6 +451,85 @@ void PairTableKokkos::settings(int narg, char **arg) tables = NULL; } +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::coeff(int narg, char **arg) +{ + if (narg != 4 && narg != 5) error->all(FLERR,"Illegal pair_coeff command"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + int me; + MPI_Comm_rank(world,&me); + tables = (Table *) + memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables"); + Table *tb = &tables[ntables]; + null_table(tb); + if (me == 0) read_table(tb,arg[2],arg[3]); + bcast_table(tb); + + // set table cutoff + + if (narg == 5) tb->cut = force->numeric(FLERR,arg[4]); + else if (tb->rflag) tb->cut = tb->rhi; + else tb->cut = tb->rfile[tb->ninput-1]; + + // error check on table parameters + // insure cutoff is within table + // for BITMAP tables, file values can be in non-ascending order + + if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); + double rlo,rhi; + if (tb->rflag == 0) { + rlo = tb->rfile[0]; + rhi = tb->rfile[tb->ninput-1]; + } else { + rlo = tb->rlo; + rhi = tb->rhi; + } + if (tb->cut <= rlo || tb->cut > rhi) + error->all(FLERR,"Invalid pair table cutoff"); + if (rlo <= 0.0) error->all(FLERR,"Invalid pair table cutoff"); + + // match = 1 if don't need to spline read-in tables + // this is only the case if r values needed by final tables + // exactly match r values read from file + // for tabstyle SPLINE, always need to build spline tables + + tb->match = 0; + if (tabstyle == LINEAR && tb->ninput == tablength && + tb->rflag == RSQ && tb->rhi == tb->cut) tb->match = 1; + if (tabstyle == BITMAP && tb->ninput == 1 << tablength && + tb->rflag == BMP && tb->rhi == tb->cut) tb->match = 1; + if (tb->rflag == BMP && tb->match == 0) + error->all(FLERR,"Bitmapped table in file does not match requested table"); + + // spline read-in values and compute r,e,f vectors within table + + if (tb->match == 0) spline_table(tb); + compute_table(tb); + + // store ptr to table in tabindex + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + tabindex[i][j] = ntables; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Illegal pair_coeff command"); + ntables++; +} + /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ @@ -469,6 +548,677 @@ double PairTableKokkos::init_one(int i, int j) return tables[tabindex[i][j]].cut; } +/* ---------------------------------------------------------------------- + read a table section from a tabulated potential file + only called by proc 0 + this function sets these values in Table: + ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi,ntablebits +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::read_table(Table *tb, char *file, char *keyword) +{ + char line[MAXLINE]; + + // open file + + FILE *fp = force->open_potential(file); + if (fp == NULL) { + char str[128]; + sprintf(str,"Cannot open file %s",file); + error->one(FLERR,str); + } + + // loop until section found with matching keyword + + while (1) { + if (fgets(line,MAXLINE,fp) == NULL) + error->one(FLERR,"Did not find keyword in table file"); + if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line + if (line[0] == '#') continue; // comment + char *word = strtok(line," \t\n\r"); + if (strcmp(word,keyword) == 0) break; // matching keyword + fgets(line,MAXLINE,fp); // no match, skip section + param_extract(tb,line); + fgets(line,MAXLINE,fp); + for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); + } + + // read args on 2nd line of section + // allocate table arrays for file values + + fgets(line,MAXLINE,fp); + param_extract(tb,line); + memory->create(tb->rfile,tb->ninput,"pair:rfile"); + memory->create(tb->efile,tb->ninput,"pair:efile"); + memory->create(tb->ffile,tb->ninput,"pair:ffile"); + + // setup bitmap parameters for table to read in + + tb->ntablebits = 0; + int masklo,maskhi,nmask,nshiftbits; + if (tb->rflag == BMP) { + while (1 << tb->ntablebits < tb->ninput) tb->ntablebits++; + if (1 << tb->ntablebits != tb->ninput) + error->one(FLERR,"Bitmapped table is incorrect length in table file"); + init_bitmap(tb->rlo,tb->rhi,tb->ntablebits,masklo,maskhi,nmask,nshiftbits); + } + + // read r,e,f table values from file + // if rflag set, compute r + // if rflag not set, use r from file + + int itmp; + double rtmp; + union_int_float_t rsq_lookup; + + fgets(line,MAXLINE,fp); + for (int i = 0; i < tb->ninput; i++) { + fgets(line,MAXLINE,fp); + sscanf(line,"%d %lg %lg %lg",&itmp,&rtmp,&tb->efile[i],&tb->ffile[i]); + + if (tb->rflag == RLINEAR) + rtmp = tb->rlo + (tb->rhi - tb->rlo)*i/(tb->ninput-1); + else if (tb->rflag == RSQ) { + rtmp = tb->rlo*tb->rlo + + (tb->rhi*tb->rhi - tb->rlo*tb->rlo)*i/(tb->ninput-1); + rtmp = sqrt(rtmp); + } else if (tb->rflag == BMP) { + rsq_lookup.i = i << nshiftbits; + rsq_lookup.i |= masklo; + if (rsq_lookup.f < tb->rlo*tb->rlo) { + rsq_lookup.i = i << nshiftbits; + rsq_lookup.i |= maskhi; + } + rtmp = sqrtf(rsq_lookup.f); + } + + tb->rfile[i] = rtmp; + } + + // close file + + fclose(fp); +} + +/* ---------------------------------------------------------------------- + broadcast read-in table info from proc 0 to other procs + this function communicates these values in Table: + ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::bcast_table(Table *tb) +{ + MPI_Bcast(&tb->ninput,1,MPI_INT,0,world); + + int me; + MPI_Comm_rank(world,&me); + if (me > 0) { + memory->create(tb->rfile,tb->ninput,"pair:rfile"); + memory->create(tb->efile,tb->ninput,"pair:efile"); + memory->create(tb->ffile,tb->ninput,"pair:ffile"); + } + + MPI_Bcast(tb->rfile,tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->efile,tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->ffile,tb->ninput,MPI_DOUBLE,0,world); + + MPI_Bcast(&tb->rflag,1,MPI_INT,0,world); + if (tb->rflag) { + MPI_Bcast(&tb->rlo,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tb->rhi,1,MPI_DOUBLE,0,world); + } + MPI_Bcast(&tb->fpflag,1,MPI_INT,0,world); + if (tb->fpflag) { + MPI_Bcast(&tb->fplo,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tb->fphi,1,MPI_DOUBLE,0,world); + } +} + +/* ---------------------------------------------------------------------- + build spline representation of e,f over entire range of read-in table + this function sets these values in Table: e2file,f2file +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::spline_table(Table *tb) +{ + memory->create(tb->e2file,tb->ninput,"pair:e2file"); + memory->create(tb->f2file,tb->ninput,"pair:f2file"); + + double ep0 = - tb->ffile[0]; + double epn = - tb->ffile[tb->ninput-1]; + spline(tb->rfile,tb->efile,tb->ninput,ep0,epn,tb->e2file); + + if (tb->fpflag == 0) { + tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->rfile[1] - tb->rfile[0]); + tb->fphi = (tb->ffile[tb->ninput-1] - tb->ffile[tb->ninput-2]) / + (tb->rfile[tb->ninput-1] - tb->rfile[tb->ninput-2]); + } + + double fp0 = tb->fplo; + double fpn = tb->fphi; + spline(tb->rfile,tb->ffile,tb->ninput,fp0,fpn,tb->f2file); +} + +/* ---------------------------------------------------------------------- + extract attributes from parameter line in table section + format of line: N value R/RSQ/BITMAP lo hi FP fplo fphi + N is required, other params are optional +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::param_extract(Table *tb, char *line) +{ + tb->ninput = 0; + tb->rflag = NONE; + tb->fpflag = 0; + + char *word = strtok(line," \t\n\r\f"); + while (word) { + if (strcmp(word,"N") == 0) { + word = strtok(NULL," \t\n\r\f"); + tb->ninput = atoi(word); + } else if (strcmp(word,"R") == 0 || strcmp(word,"RSQ") == 0 || + strcmp(word,"BITMAP") == 0) { + if (strcmp(word,"R") == 0) tb->rflag = RLINEAR; + else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ; + else if (strcmp(word,"BITMAP") == 0) tb->rflag = BMP; + word = strtok(NULL," \t\n\r\f"); + tb->rlo = atof(word); + word = strtok(NULL," \t\n\r\f"); + tb->rhi = atof(word); + } else if (strcmp(word,"FP") == 0) { + tb->fpflag = 1; + word = strtok(NULL," \t\n\r\f"); + tb->fplo = atof(word); + word = strtok(NULL," \t\n\r\f"); + tb->fphi = atof(word); + } else { + error->one(FLERR,"Invalid keyword in pair table parameters"); + } + word = strtok(NULL," \t\n\r\f"); + } + + if (tb->ninput == 0) error->one(FLERR,"Pair table parameters did not set N"); +} + +/* ---------------------------------------------------------------------- + compute r,e,f vectors from splined values +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::compute_table(Table *tb) +{ + update_table = 1; + int tlm1 = tablength-1; + + // inner = inner table bound + // cut = outer table bound + // delta = table spacing in rsq for N-1 bins + + double inner; + if (tb->rflag) inner = tb->rlo; + else inner = tb->rfile[0]; + tb->innersq = inner*inner; + tb->delta = (tb->cut*tb->cut - tb->innersq) / tlm1; + tb->invdelta = 1.0/tb->delta; + + // direct lookup tables + // N-1 evenly spaced bins in rsq from inner to cut + // e,f = value at midpt of bin + // e,f are N-1 in length since store 1 value at bin midpt + // f is converted to f/r when stored in f[i] + // e,f are never a match to read-in values, always computed via spline interp + + if (tabstyle == LOOKUP) { + memory->create(tb->e,tlm1,"pair:e"); + memory->create(tb->f,tlm1,"pair:f"); + + double r,rsq; + for (int i = 0; i < tlm1; i++) { + rsq = tb->innersq + (i+0.5)*tb->delta; + r = sqrt(rsq); + tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); + tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; + } + } + + // linear tables + // N-1 evenly spaced bins in rsq from inner to cut + // rsq,e,f = value at lower edge of bin + // de,df values = delta from lower edge to upper edge of bin + // rsq,e,f are N in length so de,df arrays can compute difference + // f is converted to f/r when stored in f[i] + // e,f can match read-in values, else compute via spline interp + + if (tabstyle == LINEAR) { + memory->create(tb->rsq,tablength,"pair:rsq"); + memory->create(tb->e,tablength,"pair:e"); + memory->create(tb->f,tablength,"pair:f"); + memory->create(tb->de,tlm1,"pair:de"); + memory->create(tb->df,tlm1,"pair:df"); + + double r,rsq; + for (int i = 0; i < tablength; i++) { + rsq = tb->innersq + i*tb->delta; + r = sqrt(rsq); + tb->rsq[i] = rsq; + if (tb->match) { + tb->e[i] = tb->efile[i]; + tb->f[i] = tb->ffile[i]/r; + } else { + tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); + tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; + } + } + + for (int i = 0; i < tlm1; i++) { + tb->de[i] = tb->e[i+1] - tb->e[i]; + tb->df[i] = tb->f[i+1] - tb->f[i]; + } + } + + // cubic spline tables + // N-1 evenly spaced bins in rsq from inner to cut + // rsq,e,f = value at lower edge of bin + // e2,f2 = spline coefficient for each bin + // rsq,e,f,e2,f2 are N in length so have N-1 spline bins + // f is converted to f/r after e is splined + // e,f can match read-in values, else compute via spline interp + + if (tabstyle == SPLINE) { + memory->create(tb->rsq,tablength,"pair:rsq"); + memory->create(tb->e,tablength,"pair:e"); + memory->create(tb->f,tablength,"pair:f"); + memory->create(tb->e2,tablength,"pair:e2"); + memory->create(tb->f2,tablength,"pair:f2"); + + tb->deltasq6 = tb->delta*tb->delta / 6.0; + + double r,rsq; + for (int i = 0; i < tablength; i++) { + rsq = tb->innersq + i*tb->delta; + r = sqrt(rsq); + tb->rsq[i] = rsq; + if (tb->match) { + tb->e[i] = tb->efile[i]; + tb->f[i] = tb->ffile[i]/r; + } else { + tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); + tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r); + } + } + + // ep0,epn = dh/dg at inner and at cut + // h(r) = e(r) and g(r) = r^2 + // dh/dg = (de/dr) / 2r = -f/2r + + double ep0 = - tb->f[0] / (2.0 * sqrt(tb->innersq)); + double epn = - tb->f[tlm1] / (2.0 * tb->cut); + spline(tb->rsq,tb->e,tablength,ep0,epn,tb->e2); + + // fp0,fpn = dh/dg at inner and at cut + // h(r) = f(r)/r and g(r) = r^2 + // dh/dg = (1/r df/dr - f/r^2) / 2r + // dh/dg in secant approx = (f(r2)/r2 - f(r1)/r1) / (g(r2) - g(r1)) + + double fp0,fpn; + double secant_factor = 0.1; + if (tb->fpflag) fp0 = (tb->fplo/sqrt(tb->innersq) - tb->f[0]/tb->innersq) / + (2.0 * sqrt(tb->innersq)); + else { + double rsq1 = tb->innersq; + double rsq2 = rsq1 + secant_factor*tb->delta; + fp0 = (splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq2)) / + sqrt(rsq2) - tb->f[0] / sqrt(rsq1)) / (secant_factor*tb->delta); + } + + if (tb->fpflag && tb->cut == tb->rfile[tb->ninput-1]) fpn = + (tb->fphi/tb->cut - tb->f[tlm1]/(tb->cut*tb->cut)) / (2.0 * tb->cut); + else { + double rsq2 = tb->cut * tb->cut; + double rsq1 = rsq2 - secant_factor*tb->delta; + fpn = (tb->f[tlm1] / sqrt(rsq2) - + splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq1)) / + sqrt(rsq1)) / (secant_factor*tb->delta); + } + + for (int i = 0; i < tablength; i++) tb->f[i] /= sqrt(tb->rsq[i]); + spline(tb->rsq,tb->f,tablength,fp0,fpn,tb->f2); + } + + // bitmapped linear tables + // 2^N bins from inner to cut, spaced in bitmapped manner + // f is converted to f/r when stored in f[i] + // e,f can match read-in values, else compute via spline interp + + if (tabstyle == BITMAP) { + double r; + union_int_float_t rsq_lookup; + int masklo,maskhi; + + // linear lookup tables of length ntable = 2^n + // stored value = value at lower edge of bin + + init_bitmap(inner,tb->cut,tablength,masklo,maskhi,tb->nmask,tb->nshiftbits); + int ntable = 1 << tablength; + int ntablem1 = ntable - 1; + + memory->create(tb->rsq,ntable,"pair:rsq"); + memory->create(tb->e,ntable,"pair:e"); + memory->create(tb->f,ntable,"pair:f"); + memory->create(tb->de,ntable,"pair:de"); + memory->create(tb->df,ntable,"pair:df"); + memory->create(tb->drsq,ntable,"pair:drsq"); + + union_int_float_t minrsq_lookup; + minrsq_lookup.i = 0 << tb->nshiftbits; + minrsq_lookup.i |= maskhi; + + for (int i = 0; i < ntable; i++) { + rsq_lookup.i = i << tb->nshiftbits; + rsq_lookup.i |= masklo; + if (rsq_lookup.f < tb->innersq) { + rsq_lookup.i = i << tb->nshiftbits; + rsq_lookup.i |= maskhi; + } + r = sqrtf(rsq_lookup.f); + tb->rsq[i] = rsq_lookup.f; + if (tb->match) { + tb->e[i] = tb->efile[i]; + tb->f[i] = tb->ffile[i]/r; + } else { + tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); + tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; + } + minrsq_lookup.f = MIN(minrsq_lookup.f,rsq_lookup.f); + } + + tb->innersq = minrsq_lookup.f; + + for (int i = 0; i < ntablem1; i++) { + tb->de[i] = tb->e[i+1] - tb->e[i]; + tb->df[i] = tb->f[i+1] - tb->f[i]; + tb->drsq[i] = 1.0/(tb->rsq[i+1] - tb->rsq[i]); + } + + // get the delta values for the last table entries + // tables are connected periodically between 0 and ntablem1 + + tb->de[ntablem1] = tb->e[0] - tb->e[ntablem1]; + tb->df[ntablem1] = tb->f[0] - tb->f[ntablem1]; + tb->drsq[ntablem1] = 1.0/(tb->rsq[0] - tb->rsq[ntablem1]); + + // get the correct delta values at itablemax + // smallest r is in bin itablemin + // largest r is in bin itablemax, which is itablemin-1, + // or ntablem1 if itablemin=0 + + // deltas at itablemax only needed if corresponding rsq < cut*cut + // if so, compute deltas between rsq and cut*cut + // if tb->match, data at cut*cut is unavailable, so we'll take + // deltas at itablemax-1 as a good approximation + + double e_tmp,f_tmp; + int itablemin = minrsq_lookup.i & tb->nmask; + itablemin >>= tb->nshiftbits; + int itablemax = itablemin - 1; + if (itablemin == 0) itablemax = ntablem1; + int itablemaxm1 = itablemax - 1; + if (itablemax == 0) itablemaxm1 = ntablem1; + rsq_lookup.i = itablemax << tb->nshiftbits; + rsq_lookup.i |= maskhi; + if (rsq_lookup.f < tb->cut*tb->cut) { + if (tb->match) { + tb->de[itablemax] = tb->de[itablemaxm1]; + tb->df[itablemax] = tb->df[itablemaxm1]; + tb->drsq[itablemax] = tb->drsq[itablemaxm1]; + } else { + rsq_lookup.f = tb->cut*tb->cut; + r = sqrtf(rsq_lookup.f); + e_tmp = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); + f_tmp = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; + tb->de[itablemax] = e_tmp - tb->e[itablemax]; + tb->df[itablemax] = f_tmp - tb->f[itablemax]; + tb->drsq[itablemax] = 1.0/(rsq_lookup.f - tb->rsq[itablemax]); + } + } + } +} + +/* ---------------------------------------------------------------------- + set all ptrs in a table to NULL, so can be freed safely +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::null_table(Table *tb) +{ + tb->rfile = tb->efile = tb->ffile = NULL; + tb->e2file = tb->f2file = NULL; + tb->rsq = tb->drsq = tb->e = tb->de = NULL; + tb->f = tb->df = tb->e2 = tb->f2 = NULL; +} + +/* ---------------------------------------------------------------------- + free all arrays in a table +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::free_table(Table *tb) +{ + memory->destroy(tb->rfile); + memory->destroy(tb->efile); + memory->destroy(tb->ffile); + memory->destroy(tb->e2file); + memory->destroy(tb->f2file); + + memory->destroy(tb->rsq); + memory->destroy(tb->drsq); + memory->destroy(tb->e); + memory->destroy(tb->de); + memory->destroy(tb->f); + memory->destroy(tb->df); + memory->destroy(tb->e2); + memory->destroy(tb->f2); +} + +/* ---------------------------------------------------------------------- + spline and splint routines modified from Numerical Recipes +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::spline(double *x, double *y, int n, + double yp1, double ypn, double *y2) +{ + int i,k; + double p,qn,sig,un; + double *u = new double[n]; + + if (yp1 > 0.99e30) y2[0] = u[0] = 0.0; + else { + y2[0] = -0.5; + u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); + } + for (i = 1; i < n-1; i++) { + sig = (x[i]-x[i-1]) / (x[i+1]-x[i-1]); + p = sig*y2[i-1] + 2.0; + y2[i] = (sig-1.0) / p; + u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); + u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; + } + if (ypn > 0.99e30) qn = un = 0.0; + else { + qn = 0.5; + un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2])); + } + y2[n-1] = (un-qn*u[n-2]) / (qn*y2[n-2] + 1.0); + for (k = n-2; k >= 0; k--) y2[k] = y2[k]*y2[k+1] + u[k]; + + delete [] u; +} + +/* ---------------------------------------------------------------------- */ + +template +double PairTableKokkos::splint(double *xa, double *ya, double *y2a, int n, double x) +{ + int klo,khi,k; + double h,b,a,y; + + klo = 0; + khi = n-1; + while (khi-klo > 1) { + k = (khi+klo) >> 1; + if (xa[k] > x) khi = k; + else klo = k; + } + h = xa[khi]-xa[klo]; + a = (xa[khi]-x) / h; + b = (x-xa[klo]) / h; + y = a*ya[klo] + b*ya[khi] + + ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0; + return y; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::write_restart(FILE *fp) +{ + write_restart_settings(fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::write_restart_settings(FILE *fp) +{ + fwrite(&tabstyle,sizeof(int),1,fp); + fwrite(&tablength,sizeof(int),1,fp); + fwrite(&ewaldflag,sizeof(int),1,fp); + fwrite(&pppmflag,sizeof(int),1,fp); + fwrite(&msmflag,sizeof(int),1,fp); + fwrite(&dispersionflag,sizeof(int),1,fp); + fwrite(&tip4pflag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&tabstyle,sizeof(int),1,fp); + fread(&tablength,sizeof(int),1,fp); + fread(&ewaldflag,sizeof(int),1,fp); + fread(&pppmflag,sizeof(int),1,fp); + fread(&msmflag,sizeof(int),1,fp); + fread(&dispersionflag,sizeof(int),1,fp); + fread(&tip4pflag,sizeof(int),1,fp); + } + MPI_Bcast(&tabstyle,1,MPI_INT,0,world); + MPI_Bcast(&tablength,1,MPI_INT,0,world); + MPI_Bcast(&ewaldflag,1,MPI_INT,0,world); + MPI_Bcast(&pppmflag,1,MPI_INT,0,world); + MPI_Bcast(&msmflag,1,MPI_INT,0,world); + MPI_Bcast(&dispersionflag,1,MPI_INT,0,world); + MPI_Bcast(&tip4pflag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- */ + +template +double PairTableKokkos::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + int itable; + double fraction,value,a,b,phi; + int tlm1 = tablength - 1; + + Table *tb = &tables[tabindex[itype][jtype]]; + if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff"); + + if (tabstyle == LOOKUP) { + itable = static_cast ((rsq-tb->innersq) * tb->invdelta); + if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); + fforce = factor_lj * tb->f[itable]; + } else if (tabstyle == LINEAR) { + itable = static_cast ((rsq-tb->innersq) * tb->invdelta); + if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); + fraction = (rsq - tb->rsq[itable]) * tb->invdelta; + value = tb->f[itable] + fraction*tb->df[itable]; + fforce = factor_lj * value; + } else if (tabstyle == SPLINE) { + itable = static_cast ((rsq-tb->innersq) * tb->invdelta); + if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); + b = (rsq - tb->rsq[itable]) * tb->invdelta; + a = 1.0 - b; + value = a * tb->f[itable] + b * tb->f[itable+1] + + ((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) * + tb->deltasq6; + fforce = factor_lj * value; + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & tb->nmask; + itable >>= tb->nshiftbits; + fraction = (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable]; + value = tb->f[itable] + fraction*tb->df[itable]; + fforce = factor_lj * value; + } + + if (tabstyle == LOOKUP) + phi = tb->e[itable]; + else if (tabstyle == LINEAR || tabstyle == BITMAP) + phi = tb->e[itable] + fraction*tb->de[itable]; + else + phi = a * tb->e[itable] + b * tb->e[itable+1] + + ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; + return factor_lj*phi; +} + +/* ---------------------------------------------------------------------- + return the Coulomb cutoff for tabled potentials + called by KSpace solvers which require that all pairwise cutoffs be the same + loop over all tables not just those indexed by tabindex[i][j] since + no way to know which tables are active since pair::init() not yet called +------------------------------------------------------------------------- */ + +template +void *PairTableKokkos::extract(const char *str, int &dim) +{ + if (strcmp(str,"cut_coul") != 0) return NULL; + if (ntables == 0) error->all(FLERR,"All pair coeffs are not set"); + + double cut_coul = tables[0].cut; + for (int m = 1; m < ntables; m++) + if (tables[m].cut != cut_coul) + error->all(FLERR, + "Pair table cutoffs must all be equal to use with KSpace"); + dim = 0; + return &tables[0].cut; +} + template void PairTableKokkos::init_style() { diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index 5b3f3852c3..4d3a9ec106 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -22,7 +22,7 @@ PairStyle(table/kk/host,PairTableKokkos) #ifndef LMP_PAIR_TABLE_KOKKOS_H #define LMP_PAIR_TABLE_KOKKOS_H -#include "pair_table.h" +#include "pair.h" #include "pair_kokkos.h" #include "neigh_list_kokkos.h" #include "atom_kokkos.h" @@ -38,7 +38,7 @@ template class PairTableComputeFunctor; template -class PairTableKokkos : public PairTable { +class PairTableKokkos : public Pair { public: enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; @@ -59,9 +59,18 @@ class PairTableKokkos : public PairTable { const NeighListKokkos &list) const; */ void settings(int, char **); + void coeff(int, char **); double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); + void init_style(); + protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; @@ -98,6 +107,17 @@ class PairTableKokkos : public PairTable { typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; }; + struct Table { + int ninput,rflag,fpflag,match,ntablebits; + int nshiftbits,nmask; + double rlo,rhi,fplo,fphi,cut; + double *rfile,*efile,*ffile; + double *e2file,*f2file; + double innersq,delta,invdelta,deltasq6; + double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; + }; + int ntables; + Table *tables; TableDeviceConst d_table_const; TableDevice* d_table; TableHost* h_table; @@ -108,6 +128,15 @@ class PairTableKokkos : public PairTable { typename ArrayTypes::t_ffloat_2d d_cutsq; void allocate(); + void read_table(Table *, char *, char *); + void param_extract(Table *, char *); + void bcast_table(Table *); + void spline_table(Table *); + void compute_table(Table *); + void null_table(Table *); + void free_table(Table *); + void spline(double *, double *, int, double, double, double *); + double splint(double *, double *, double *, int, double); typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_x_array_const c_x; @@ -176,6 +205,11 @@ class PairTableKokkos : public PairTable { friend void pair_virial_fdotr_compute(PairTableKokkos*); }; + + + + + } #endif @@ -255,10 +289,4 @@ E: Cannot use chosen neighbor list style with lj/cut/kk That style is not supported by Kokkos. - - - */ - - - -- GitLab From cc1b55e0310a5a0953d500c1b92b274ac8acf009 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 23 Dec 2016 12:36:05 -0700 Subject: [PATCH 033/337] Merging USER-DPD updates --- doc/src/fix_eos_table_rx.txt | 42 +- doc/src/pair_exp6_rx.txt | 60 ++- doc/src/pair_multi_lucy_rx.txt | 13 +- doc/src/pair_table_rx.txt | 15 +- .../USER/dpd/dpde-vv/log.dpde-vv.reference | 232 ++++----- .../USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow | 2 +- .../log.dpdrx-shardlow.reference | 60 ++- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 40 +- src/USER-DPD/fix_eos_table_rx.cpp | 139 ++++-- src/USER-DPD/fix_eos_table_rx.h | 3 +- src/USER-DPD/fix_rx.cpp | 15 +- src/USER-DPD/pair_exp6_rx.cpp | 449 ++++++++++++------ src/USER-DPD/pair_exp6_rx.h | 13 +- src/USER-DPD/pair_multi_lucy_rx.cpp | 126 +++-- src/USER-DPD/pair_multi_lucy_rx.h | 3 +- src/USER-DPD/pair_table_rx.cpp | 174 ++++--- src/USER-DPD/pair_table_rx.h | 5 +- 17 files changed, 899 insertions(+), 492 deletions(-) diff --git a/doc/src/fix_eos_table_rx.txt b/doc/src/fix_eos_table_rx.txt index f92b405f49..749642f57c 100644 --- a/doc/src/fix_eos_table_rx.txt +++ b/doc/src/fix_eos_table_rx.txt @@ -10,7 +10,7 @@ fix eos/table/rx command :h3 [Syntax:] -fix ID group-ID eos/table/rx style file1 N keyword file2 :pre +fix ID group-ID eos/table/rx style file1 N keyword ... :pre ID, group-ID are documented in "fix"_fix.html command eos/table/rx = style name of this fix command @@ -18,11 +18,16 @@ style = {linear} = method of interpolation file1 = filename containing the tabulated equation of state N = use N values in {linear} tables keyword = name of table keyword correponding to table file -file2 = filename containing the heats of formation of each species :ul +file2 = filename containing the heats of formation of each species (optional) +deltaHf = heat of formation for a single species in energy units (optional) +energyCorr = energy correction in energy units (optional) +tempCorrCoeff = temperature correction coefficient (optional) :ul [Examples:] -fix 1 all eos/table/rx linear eos.table 10000 KEYWORD thermo.table :pre +fix 1 all eos/table/rx linear eos.table 10000 KEYWORD thermo.table +fix 1 all eos/table/rx linear eos.table 10000 KEYWORD 1.5 +fix 1 all eos/table/rx linear eos.table 10000 KEYWORD 1.5 0.025 0.0 :pre [Description:] @@ -39,7 +44,15 @@ where {m} is the number of species, {c_i,j} is the concentration of species {j} in particle {i}, {u_j} is the internal energy of species j, {DeltaH_f,j} is the heat of formation of species {j}, N is the number of molecules represented by the coarse-grained particle, kb is the -Boltzmann constant, and T is the temperature of the system. +Boltzmann constant, and T is the temperature of the system. Additionally, +it is possible to modify the concentration-dependent particle internal +energy relation by adding an energy correction, temperature-dependent +correction, and/or a molecule-dependent correction. An energy correction can +be specified as a constant (in energy units). A temperature correction can be +specified by multiplying a temperature correction coefficient by the +internal temperature. A molecular correction can be specified by +by multiplying a molecule correction coefficient by the average number of +product gas particles in the coarse-grain particle. Fix {eos/table/rx} creates interpolation tables of length {N} from {m} internal energy values of each species {u_j} listed in a file as a @@ -58,6 +71,14 @@ file is described below. The second filename specifies a file containing heat of formation {DeltaH_f,j} for each species. +In cases where the coarse-grain particle represents a single molecular +species (i.e., no reactions occur and fix {rx} is not present in the input file), +fix {eos/table/rx} can be applied in a similar manner to fix {eos/table} +within a non-reactive DPD simulation. In this case, the heat of formation +filename is replaced with the heat of formation value for the single species. +Additionally, the energy correction and temperature correction coefficients may +also be specified as fix arguments. + :line The format of a tabulated file is as follows (without the @@ -116,6 +137,19 @@ Note that the species can be listed in any order. The tag that is used as the species name must correspond with the tags used to define the reactions with the "fix rx"_fix_rx.html command. +Alternatively, corrections to the EOS can be included by specifying +three additional columns that correspond to the energy correction, +the temperature correction coefficient and molecule correction +coefficient. In this case, the format of the file is as follows: + +# HEAT OF FORMATION TABLE (one or more comment or blank lines) :pre + (blank) +h2 0.00 1.23 0.025 0.0 (species name, heat of formation, energy correction, temperature correction coefficient, molecule correction coefficient) +no2 0.34 0.00 0.000 -1.76 +n2 0.00 0.00 0.000 -1.76 +... +no 0.93 0.00 0.000 -1.76 :pre + :line [Restrictions:] diff --git a/doc/src/pair_exp6_rx.txt b/doc/src/pair_exp6_rx.txt index 7b22dccc4f..dafba2c44c 100644 --- a/doc/src/pair_exp6_rx.txt +++ b/doc/src/pair_exp6_rx.txt @@ -10,16 +10,21 @@ pair_style exp6/rx command :h3 [Syntax:] -pair_style exp6/rx cutoff :pre +pair_style exp6/rx cutoff ... :pre -cutoff = global cutoff for DPD interactions (distance units) :ul +cutoff = global cutoff for DPD interactions (distance units) +weighting = fractional or molecular (optional) :ul [Examples:] pair_style exp6/rx 10.0 -pair_coeff * * exp6.params h2o h2o 1.0 1.0 10.0 -pair_coeff * * exp6.params h2o 1fluid 1.0 1.0 10.0 -pair_coeff * * exp6.params 1fluid 1fluid 1.0 1.0 10.0 :pre +pair_style exp6/rx 10.0 fractional +pair_style exp6/rx 10.0 molecular +pair_coeff * * exp6.params h2o h2o exponent 1.0 1.0 10.0 +pair_coeff * * exp6.params h2o 1fluid exponent 1.0 1.0 10.0 +pair_coeff * * exp6.params 1fluid 1fluid exponent 1.0 1.0 10.0 +pair_coeff * * exp6.params 1fluid 1fluid none 10.0 +pair_coeff * * exp6.params 1fluid 1fluid polynomial filename 10.0 :pre [Description:] @@ -50,14 +55,36 @@ defined in the reaction kinetics files specified with the "fix rx"_fix_rx.html command or they must correspond to the tag "1fluid", signifying interaction with a product species mixture determined through a one-fluid approximation. The interaction potential is -weighted by the geometric average of the concentrations of the two -species. The coarse-grained potential is stored before and after the +weighted by the geometric average of either the mole fraction concentrations +or the number of molecules associated with the interacting coarse-grained +particles (see the {fractional} or {molecular} weighting pair style options). +The coarse-grained potential is stored before and after the reaction kinetics solver is applied, where the difference is defined to be the internal chemical energy (uChem). -The fourth and fifth arguments specify the {Rm} and {epsilon} scaling exponents. +The fourth argument specifies the type of scaling that will be used +to scale the EXP-6 paramters as reactions occur. Currently, there +are three scaling options: {exponent}, {polynomial} and {none}. -The final argument specifies the interaction cutoff. +Exponent scaling requires two additional arguments for scaling +the {Rm} and {epsilon} parameters, respectively. The scaling factor +is computed by phi^exponent, where phi is the number of molecules +represented by the coarse-grain particle and exponent is specified +as a pair coefficient argument for {Rm} and {epsilon}, respectively. +The {Rm} and {epsilon} parameters are multiplied by the scaling +factor to give the scaled interaction paramters for the CG particle. + +Polynomial scaling requires a filename to be specified as a pair +coeff argument. The file contains the coefficients to a fifth order +polynomial for the {alpha}, {epsilon} and {Rm} parameters that depend +upon phi (the number of molecules represented by the CG particle). +The format of a polynomial file is provided below. + +The {none} option to the scaling does not have any additional pair coeff +arguments. This is equivalent to specifying the {exponent} option with +{Rm} and {epsilon} exponents of 0.0 and 0.0, respectively. + +The final argument specifies the interaction cutoff (optional). :line @@ -70,6 +97,19 @@ no2 exp6 13.60 0.01 3.70 ... co2 exp6 13.00 0.03 3.20 :pre +The format of the polynomial scaling file as follows (without the +parenthesized comments): + +# POLYNOMIAL FILE (one or more comment or blank lines) :pre +# General Functional Form: +# A*phi^5 + B*phi^4 + C*phi^3 + D*phi^2 + E*phi + F +# +# Parameter A B C D E F + (blank) +alpha 0.0000 0.00000 0.00008 0.04955 -0.73804 13.63201 +epsilon 0.0000 0.00478 -0.06283 0.24486 -0.33737 2.60097 +rm 0.0001 -0.00118 -0.00253 0.05812 -0.00509 1.50106 :pre + A section begins with a non-blank line whose 1st character is not a "#"; blank lines or lines starting with "#" can be used as comments between sections. @@ -117,4 +157,4 @@ LAMMPS"_Section_start.html#start_3 section for more info. "pair_coeff"_pair_coeff.html -[Default:] none +[Default:] fractional weighting diff --git a/doc/src/pair_multi_lucy_rx.txt b/doc/src/pair_multi_lucy_rx.txt index 14b5b32181..75547a71ce 100644 --- a/doc/src/pair_multi_lucy_rx.txt +++ b/doc/src/pair_multi_lucy_rx.txt @@ -13,11 +13,14 @@ pair_style multi/lucy/rx command :h3 pair_style multi/lucy/rx style N keyword ... :pre style = {lookup} or {linear} = method of interpolation -N = use N values in {lookup}, {linear} tables :ul +N = use N values in {lookup}, {linear} tables +weighting = fractional or molecular (optional) :ul [Examples:] pair_style multi/lucy/rx linear 1000 +pair_style multi/lucy/rx linear 1000 fractional +pair_style multi/lucy/rx linear 1000 molecular pair_coeff * * multibody.table ENTRY1 h2o h2o 7.0 pair_coeff * * multibody.table ENTRY1 h2o 1fluid 7.0 :pre @@ -94,8 +97,10 @@ tags must either correspond to the species defined in the reaction kinetics files specified with the "fix rx"_fix_rx.html command or they must correspond to the tag "1fluid", signifying interaction with a product species mixture determined through a one-fluid approximation. -The interaction potential is weighted by the geometric average of the -concentrations of the two species. The coarse-grained potential is +The interaction potential is weighted by the geometric average of +either the mole fraction concentrations or the number of molecules +associated with the interacting coarse-grained particles (see the +{fractional} or {molecular} weighting pair style options). The coarse-grained potential is stored before and after the reaction kinetics solver is applied, where the difference is defined to be the internal chemical energy (uChem). @@ -205,7 +210,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. "pair_coeff"_pair_coeff.html -[Default:] none +[Default:] fractional weighting :line diff --git a/doc/src/pair_table_rx.txt b/doc/src/pair_table_rx.txt index e6006f62e2..d089a4f9da 100644 --- a/doc/src/pair_table_rx.txt +++ b/doc/src/pair_table_rx.txt @@ -10,16 +10,17 @@ pair_style table/rx command :h3 [Syntax:] -pair_style table style N :pre +pair_style table style N ... :pre style = {lookup} or {linear} or {spline} or {bitmap} = method of interpolation N = use N values in {lookup}, {linear}, {spline} tables -N = use 2^N values in {bitmap} tables +weighting = fractional or molecular (optional) :ul [Examples:] pair_style table/rx linear 1000 -pair_style table/rx bitmap 12 +pair_style table/rx linear 1000 fractional +pair_style table/rx linear 1000 molecular pair_coeff * * rxn.table ENTRY1 h2o h2o 10.0 pair_coeff * * rxn.table ENTRY1 1fluid 1fluid 10.0 pair_coeff * 3 rxn.table ENTRY1 h2o no2 10.0 :pre @@ -84,8 +85,10 @@ tags must either correspond to the species defined in the reaction kinetics files specified with the "fix rx"_fix_rx.html command or they must correspond to the tag "1fluid", signifying interaction with a product species mixture determined through a one-fluid approximation. -The interaction potential is weighted by the geometric average of the -concentrations of the two species. The coarse-grained potential is +The interaction potential is weighted by the geometric average of +either the mole fraction concentrations or the number of molecules +associated with the interacting coarse-grained particles (see the +{fractional} or {molecular} weighting pair style options). The coarse-grained potential is stored before and after the reaction kinetics solver is applied, where the difference is defined to be the internal chemical energy (uChem). @@ -230,7 +233,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. "pair_coeff"_pair_coeff.html -[Default:] none +[Default:] fractional weighting :line diff --git a/examples/USER/dpd/dpde-vv/log.dpde-vv.reference b/examples/USER/dpd/dpde-vv/log.dpde-vv.reference index 7bc7bda365..800a39f7a5 100644 --- a/examples/USER/dpd/dpde-vv/log.dpde-vv.reference +++ b/examples/USER/dpd/dpde-vv/log.dpde-vv.reference @@ -35,129 +35,133 @@ thermo_modify format float %24.16f run 1000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.6 ghost atom cutoff = 10.6 - binsize = 5.3 -> bins = 25 25 25 -Memory usage per processor = 3.36353 Mbytes + binsize = 5.3, bins = 25 25 25 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/fdt/energy, perpetual + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Memory usage per processor = 4.28221 Mbytes Step Temp Press PotEng KinEng c_dpdU[1] c_dpdU[2] v_totEnergy c_dpdU[4] - 0 301.4391322267262012 1636.1776395935085020 1188.6488072196075336 394.4722035796053206 7852.5601874986105031 7852.5601874986105031 17288.2413857964347699 299.9999999999841407 - 10 301.4791572483523510 1486.4422375141198245 1188.7147620806101713 394.5245815119678241 7852.5601874999802021 7852.3731942333779443 17288.1727253259377903 299.9960221120699089 - 20 301.4275643919337426 1677.9356110821624952 1188.7839634625399867 394.4570655673388728 7852.5601874999938445 7852.3711851933012440 17288.1724017231754260 299.9955485734552099 - 30 301.2240988054542186 1452.7304951528931269 1188.8550809767796181 394.1908044563202225 7852.5601875000002110 7852.5679666239848302 17288.1740395570850524 299.9988968405210130 - 40 301.1023506886409677 1527.9758363521380033 1188.9264527568634549 394.0314812537677653 7852.5601874999947540 7852.6574764573806533 17288.1755979680056043 300.0001694462812338 - 50 301.0409654880461972 1597.1737251233498682 1188.9944523606982330 393.9511507566391515 7852.5601875000029395 7852.6700547249911324 17288.1758453423317405 299.9999653064982681 - 60 301.2904978886139133 1610.8630327676828529 1189.0651026961211301 394.2776962691256131 7852.5601874999829306 7852.2734988976435488 17288.1764853628737910 299.9919857290491905 - 70 300.8575037843163500 1489.3259312130880971 1189.1295686642290548 393.7110673208616731 7852.5601874999856591 7852.7707182199101226 17288.1715417049854295 300.0010992278233175 - 80 300.5955830326474825 1449.3896097889587509 1189.1880764967559116 393.3683100440913449 7852.5601875000411383 7853.0484238882281716 17288.1649979291178170 300.0059513551503301 - 90 301.0092332775843147 1553.9266324350364812 1189.2470037925052111 393.9096250433288446 7852.5601875000420478 7852.4452067113825251 17288.1620230472581170 299.9940347326859182 - 100 301.0478004479094238 1539.2270336322194453 1189.3010269201699884 393.9600951881690207 7852.5601875000074870 7852.3416236045995902 17288.1629332129450631 299.9916385566916119 - 110 300.9609384905550087 1500.0429484565006533 1189.3524514939088021 393.8464250502817663 7852.5601874999983920 7852.4114980357189779 17288.1705620799075405 299.9925626482005327 - 120 300.9625536631411933 1630.5065919443034090 1189.4006029528841282 393.8485387131115658 7852.5601875000575092 7852.3600810123671181 17288.1694101784196391 299.9911580775880680 - 130 301.0373750247310340 1539.2267307640183844 1189.4426173625224692 393.9464521696795032 7852.5601874999993015 7852.2178388309775983 17288.1670958631802932 299.9879581026651749 - 140 300.7465104415114752 1550.8353679735087098 1189.4887352231000932 393.5658181350791551 7852.5601874999920256 7852.5559582333216895 17288.1706990914935886 299.9939749909034958 - 150 300.6667173911141617 1634.8987162883277051 1189.5368575067818711 393.4613985788388959 7852.5601874999920256 7852.6079668015609059 17288.1664103871735279 299.9946423938895350 - 160 300.4684731724562425 1462.9400882126803936 1189.5825022927965620 393.2019703048678707 7852.5601874999847496 7852.8265187980177870 17288.1711788956672535 299.9983600613423960 - 170 300.1439323338466920 1510.2352578813552100 1189.6305700279478970 392.7772665220106774 7852.5601874999802021 7853.2009671047335360 17288.1689911546709482 300.0051118582463232 - 180 300.1074244553407198 1529.6307083879951279 1189.6764977580119194 392.7294912276224181 7852.5601874999729262 7853.2047509722533505 17288.1709274578606710 300.0047089238623812 - 190 300.4193298066089142 1546.3205495807171701 1189.7172820166240399 393.1376598363699486 7852.5601874999847496 7852.7461854379371289 17288.1613147909156396 299.9954451643528728 - 200 300.3353919251508728 1532.5496449337254035 1189.7600175880224924 393.0278162310690391 7852.5601874999683787 7852.8107089913455638 17288.1587303104060993 299.9962707550171785 - 210 300.3276568499739483 1504.8178651700843602 1189.7998299597820733 393.0176938818990493 7852.5601875000156724 7852.7810130200659842 17288.1587243617614149 299.9953436245502871 - 220 300.5768315696971626 1592.5896084568344122 1189.8391466344742184 393.3437713226064716 7852.5601875000329528 7852.4205574703573802 17288.1636629274726147 299.9880321846658831 - 230 300.6587445618569063 1672.3049358942289473 1189.8766340798690635 393.4509650976162334 7852.5601874999847496 7852.2733199687863817 17288.1611066462573945 299.9848228571166828 - 240 300.7517707836825025 1527.1722267937811921 1189.9126240081129708 393.5727019751183207 7852.5601875000065775 7852.1160682173085661 17288.1615817005440476 299.9814952182625802 - 250 300.8473715548367409 1589.1847713095248764 1189.9441342461948352 393.6978079843565865 7852.5601875000047585 7851.9625847797888127 17288.1647145103452203 299.9782210858571148 - 260 300.8450266408960942 1623.1896863377055524 1189.9636161513917614 393.6947393603111891 7852.5601874999820211 7851.9471828473988353 17288.1657258590821584 299.9775302202895659 - 270 300.6663619570709898 1564.5160171187899323 1189.9764081239700317 393.4609334472908131 7852.5601875000193104 7852.1708276117251444 17288.1683566830033669 299.9812899253168439 - 280 300.7668534205726019 1618.5400526904263643 1189.9872008155405183 393.5924395618274048 7852.5601875000184009 7852.0271568534708422 17288.1669847308585304 299.9781169783826158 - 290 300.8462727198648849 1562.6765776748122789 1189.9918265985252219 393.6963700162682471 7852.5601875000211294 7851.9189772084127981 17288.1673613232269417 299.9756806168044250 - 300 300.8095414073812890 1525.1785808192844343 1189.9873922767767453 393.6483023295390922 7852.5601875000020300 7851.9657301693578120 17288.1616122756749974 299.9761279889730758 - 310 300.9496330741350221 1566.5597234051326723 1189.9752299662607129 393.8316304464934774 7852.5601875000056680 7851.7898117189633922 17288.1568596317229094 299.9723726900590464 - 320 301.2370566356515837 1513.6869483705047514 1189.9626455872523820 394.2077614578674343 7852.5601874999929350 7851.4248466706330873 17288.1554412157456682 299.9650543775110236 - 330 301.3279721508968692 1549.0667862452519330 1189.9513389477854162 394.3267362020337146 7852.5601874999929350 7851.3129955581916875 17288.1512582080031279 299.9625537201162615 - 340 301.1145736537583844 1414.7930515101759283 1189.9408691169965095 394.0474765890400590 7852.5601874999993015 7851.6028846074832472 17288.1514178135184920 299.9677356565828745 - 350 301.1651600907370039 1529.8016115175887535 1189.9314470205476937 394.1136755032911196 7852.5601874999929350 7851.5441417268757505 17288.1494517507089768 299.9662576716461331 - 360 301.0550563185083206 1536.7721716375504002 1189.9200519814730796 393.9695904359920178 7852.5601875000074870 7851.7101209691463737 17288.1599508866202086 299.9690811750865009 - 370 301.1008976932964742 1522.3385843459479929 1189.9109162496640693 394.0295798208944120 7852.5601875000211294 7851.6603423306560217 17288.1610259012340975 299.9677565060027860 - 380 301.1656898730700505 1505.0548721701993600 1189.9005648244351505 394.1143687921909304 7852.5601875000056680 7851.5816827598300733 17288.1568038764598896 299.9659906785156522 - 390 300.8379322662876802 1740.9151205755624687 1189.8851457594087151 393.6854554509390596 7852.5601875000238579 7852.0268864110385039 17288.1576751214088290 299.9741278188615752 - 400 300.8663790447546376 1564.9461156870302148 1189.8690133470408909 393.7226817503372445 7852.5601875000411383 7852.0043792319993372 17288.1562618294192362 299.9732593416579789 - 410 300.6263441860635908 1564.2840871092373618 1189.8566574093877080 393.4085650033033517 7852.5601874999892971 7852.3284491703725507 17288.1538590830532485 299.9792095875052951 - 420 300.5302259436974168 1438.1569922368764765 1189.8406936554465574 393.2827818158641549 7852.5601875000302243 7852.4696075433648730 17288.1532705147074012 299.9815165752025337 - 430 300.5877786105220935 1503.3641639033023694 1189.8251514530138593 393.3580969454444016 7852.5601874999802021 7852.4023373559457468 17288.1457732543858583 299.9798346272511935 - 440 300.7289160804472772 1689.2527029957295781 1189.8035410609209066 393.5427936314976591 7852.5601875000029395 7852.2436462415198548 17288.1501684339418716 299.9764596782897570 - 450 300.9487198282456575 1497.3668092174791582 1189.7808137689632986 393.8304353457919547 7852.5601874999938445 7851.9788323927432430 17288.1502690074921702 299.9710227473042323 - 460 300.9359942496024587 1625.1573864018491804 1189.7615359247627111 393.8137822755282400 7852.5601875000147629 7852.0165192783370003 17288.1520249786408385 299.9713565393226986 - 470 301.0000133856357252 1486.1561922844011860 1189.7439269526955741 393.8975596188205941 7852.5601874999656502 7851.9561324572268859 17288.1578065287103527 299.9697143418395626 - 480 300.8568627175957886 1535.6080526199095857 1189.7237810071801505 393.7102284019063063 7852.5601874999601932 7852.1697010727630186 17288.1638979818089865 299.9732503057674080 - 490 301.0608040775520067 1497.3221544489886128 1189.7062242497636362 393.9771121242308709 7852.5601874999974825 7851.9258988739011329 17288.1694227478947141 299.9682362511933320 - 500 301.0232592587148019 1517.5854528541199215 1189.6911287485861521 393.9279798589197981 7852.5601875000247674 7851.9823225510326665 17288.1616186585633841 299.9690333355835037 - 510 300.7038579923685120 1420.2615974401142012 1189.6747661513456933 393.5100018730125839 7852.5601874999674692 7852.4114869568047652 17288.1564424811294884 299.9768186576545759 - 520 300.5917863355052759 1537.4862082427132464 1189.6604754398756540 393.3633415734188361 7852.5601875000029395 7852.5789017095057716 17288.1629062228021212 299.9795694302102333 - 530 300.4751352158502868 1481.1071694751799441 1189.6453243069925065 393.2106884527691477 7852.5601874999811116 7852.7451655714066874 17288.1613658311471227 299.9823181268525900 - 540 300.5380123640739498 1547.3461372766389559 1189.6261485232855648 393.2929713568877332 7852.5601875000375003 7852.6850583598352387 17288.1643657400454686 299.9808112190538623 - 550 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299.9722547114341751 + 980 301.2982841679706780 1634.1208149125800446 1187.8768454876478700 394.2878856256065205 0.0000000000000000 15706.0463883383199573 17288.2111194515746320 299.9802110109068849 + 990 301.2573007350166563 1489.7316698898262075 1187.8432331161866387 394.2342534877078606 0.0000000000000000 15706.1441971863041545 17288.2216837901978579 299.9819468620868292 + 1000 301.3195135766228532 1562.6587211933931485 1187.8034267774903583 394.3156670604516307 0.0000000000000000 15706.0974511956701463 17288.2165450336106005 299.9807651637235040 +Loop time of 17.0881 on 1 procs for 1000 steps with 10125 atoms -Performance: 4.050 ns/day, 5.925 hours/ns, 46.880 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 5.056 ns/day, 4.747 hours/ns, 58.520 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.099 | 10.099 | 10.099 | 0.0 | 47.34 -Neigh | 10.145 | 10.145 | 10.145 | 0.0 | 47.56 -Comm | 0.49807 | 0.49807 | 0.49807 | 0.0 | 2.33 -Output | 0.011203 | 0.011203 | 0.011203 | 0.0 | 0.05 -Modify | 0.28296 | 0.28296 | 0.28296 | 0.0 | 1.33 -Other | | 0.295 | | | 1.38 +Pair | 8.0541 | 8.0541 | 8.0541 | 0.0 | 47.13 +Neigh | 8.1306 | 8.1306 | 8.1306 | 0.0 | 47.58 +Comm | 0.39415 | 0.39415 | 0.39415 | 0.0 | 2.31 +Output | 0.01103 | 0.01103 | 0.01103 | 0.0 | 0.06 +Modify | 0.24061 | 0.24061 | 0.24061 | 0.0 | 1.41 +Other | | 0.2576 | | | 1.51 Nlocal: 10125 ave 10125 max 10125 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -170,4 +174,4 @@ Total # of neighbors = 114682 Ave neighs/atom = 11.3266 Neighbor list builds = 1000 Dangerous builds not checked -Total wall time: 0:00:21 +Total wall time: 0:00:17 diff --git a/examples/USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow b/examples/USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow index e65b5a14db..815c974741 100755 --- a/examples/USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow +++ b/examples/USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow @@ -37,7 +37,7 @@ timestep 0.001 pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00 pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00 -pair_coeff * * exp6/rx params.exp6 1fluid 1fluid 1.0 1.0 16.00 +pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00 fix 1 all shardlow fix 2 all nve diff --git a/examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference b/examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference index 067708154a..b80e033eb9 100644 --- a/examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference +++ b/examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference @@ -48,7 +48,7 @@ timestep 0.001 pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00 pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00 -pair_coeff * * exp6/rx params.exp6 1fluid 1fluid 1.0 1.0 16.00 +pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00 fix 1 all shardlow fix 2 all nve @@ -69,39 +69,51 @@ dump_modify 2 sort id run 10 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 - binsize = 9 -> bins = 8 8 5 -Memory usage per processor = 6.52436 Mbytes + binsize = 9, bins = 8 8 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair dpd/fdt/energy, perpetual + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair exp6/rx, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (3) fix shardlow, perpetual, ssa + pair build: half/bin/newton/ssa + stencil: half/bin/3d/newton/ssa + bin: ssa +Memory usage per processor = 8.39564 Mbytes Step Temp Press Volume PotEng KinEng c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4] - 0 2065.00000000 1368.17463335 179834.51777865 0.00000000 230.35385810 3841.42393279 3841.42393279 0.00000000 7682.84786557 2065.00000000 - 1 2064.93210437 1368.12964881 179834.51777865 0.00000000 230.34628424 3841.42393279 3841.43150665 0.00000000 7682.85543943 2065.20275230 - 2 2067.82089565 1370.04362990 179834.51777865 -0.00000000 230.66853326 3841.42393279 3841.10925763 0.00000000 7682.53319042 2065.32453473 - 3 2070.45225169 1371.78704616 179834.51777865 -0.00000000 230.96206499 3841.42393279 3840.81572590 0.00000000 7682.23965869 2065.45336917 - 4 2075.00241157 1374.80177416 179834.51777865 -0.00000000 231.46964217 3841.42393279 3840.30814872 0.00000000 7681.73208151 2065.52973333 - 5 2073.96509212 1374.11449370 179834.51777865 -0.00000000 231.35392762 3841.42393279 3840.42386327 0.00000000 7681.84779605 2065.76011517 - 6 2074.26516936 1374.31331117 179834.51777865 -0.00000000 231.38740169 3841.42393279 3840.39038920 0.00000000 7681.81432198 2065.95399323 - 7 2071.41069700 1372.42206822 179834.51777865 -0.00000000 231.06898100 3841.42393279 3840.70880989 0.00000000 7682.13274267 2066.23407076 - 8 2071.35844957 1372.38745146 179834.51777865 -0.00000000 231.06315272 3841.42393279 3840.71463817 0.00000000 7682.13857095 2066.43766287 - 9 2071.35676496 1372.38633532 179834.51777865 -0.00000000 231.06296480 3841.42393279 3840.71482609 0.00000000 7682.13875887 2066.64001166 - 10 2066.53172340 1369.18948328 179834.51777865 -0.00000000 230.52472415 3841.42393279 3841.25306673 0.00000000 7682.67699952 2066.97516855 -Loop time of 0.289778 on 1 procs for 10 steps with 864 atoms - -Performance: 2.982 ns/day, 8.049 hours/ns, 34.509 timesteps/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads + 0 2065.00000000 1368.17463335 179834.51777865 0.00000000 230.35385810 0.00000000 7682.84786557 0.00000000 7682.84786557 2065.00000000 + 1 2064.93210437 1368.12964881 179834.51777865 0.00000000 230.34628424 0.00000000 7682.85543943 0.00000000 7682.85543943 2065.20275230 + 2 2067.82089565 1370.04362990 179834.51777865 -0.00000000 230.66853326 0.00000000 7682.53319042 0.00000000 7682.53319042 2065.32453473 + 3 2070.45225169 1371.78704616 179834.51777865 -0.00000000 230.96206499 0.00000000 7682.23965869 0.00000000 7682.23965869 2065.45336917 + 4 2075.00241157 1374.80177416 179834.51777865 -0.00000000 231.46964217 0.00000000 7681.73208151 0.00000000 7681.73208151 2065.52973333 + 5 2073.96509212 1374.11449370 179834.51777865 -0.00000000 231.35392762 -0.00000000 7681.84779605 0.00000000 7681.84779605 2065.76011517 + 6 2074.26516936 1374.31331117 179834.51777865 -0.00000000 231.38740169 -0.00000000 7681.81432198 0.00000000 7681.81432198 2065.95399323 + 7 2071.41069700 1372.42206822 179834.51777865 -0.00000000 231.06898100 -0.00000000 7682.13274267 0.00000000 7682.13274267 2066.23407076 + 8 2071.35844957 1372.38745146 179834.51777865 -0.00000000 231.06315272 0.00000000 7682.13857095 0.00000000 7682.13857095 2066.43766287 + 9 2071.35676496 1372.38633532 179834.51777865 -0.00000000 231.06296480 0.00000000 7682.13875887 0.00000000 7682.13875887 2066.64001166 + 10 2066.53172340 1369.18948328 179834.51777865 -0.00000000 230.52472415 0.00000000 7682.67699952 0.00000000 7682.67699952 2066.97516855 +Loop time of 0.611304 on 1 procs for 10 steps with 864 atoms + +Performance: 1.413 ns/day, 16.981 hours/ns, 16.358 timesteps/s +98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.16405 | 0.16405 | 0.16405 | 0.0 | 56.61 +Pair | 0.34177 | 0.34177 | 0.34177 | 0.0 | 55.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.23 -Output | 0.037718 | 0.037718 | 0.037718 | 0.0 | 13.02 -Modify | 0.087281 | 0.087281 | 0.087281 | 0.0 | 30.12 -Other | | 7.057e-05 | | | 0.02 +Comm | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.22 +Output | 0.083583 | 0.083583 | 0.083583 | 0.0 | 13.67 +Modify | 0.18451 | 0.18451 | 0.18451 | 0.0 | 30.18 +Other | | 0.0001087 | | | 0.02 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 559948067d..ce3b547435 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -936,32 +936,32 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double // Fuchslin-Like Exp-6 Scaling double powfuch = 0.0; - if(fuchslinEpsilon < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinEpsilon); + if(exponentEpsilon < 0.0){ + powfuch = pow(nTotalOFA,-exponentEpsilon); if(powfuch<1e-15) epsilon1 = 0.0; else epsilon1 *= 1.0/powfuch; - powfuch = pow(nTotalOFA_old,-fuchslinEpsilon); + powfuch = pow(nTotalOFA_old,-exponentEpsilon); if(powfuch<1e-15) epsilon1_old = 0.0; else epsilon1_old *= 1.0/powfuch; } else { - epsilon1 *= pow(nTotalOFA,fuchslinEpsilon); - epsilon1_old *= pow(nTotalOFA_old,fuchslinEpsilon); + epsilon1 *= pow(nTotalOFA,exponentEpsilon); + epsilon1_old *= pow(nTotalOFA_old,exponentEpsilon); } - if(fuchslinR < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinR); + if(exponentR < 0.0){ + powfuch = pow(nTotalOFA,-exponentR); if(powfuch<1e-15) rm1 = 0.0; else rm1 *= 1.0/powfuch; - powfuch = pow(nTotalOFA_old,-fuchslinR); + powfuch = pow(nTotalOFA_old,-exponentR); if(powfuch<1e-15) rm1_old = 0.0; else rm1_old *= 1.0/powfuch; } else { - rm1 *= pow(nTotalOFA,fuchslinR); - rm1_old *= pow(nTotalOFA_old,fuchslinR); + rm1 *= pow(nTotalOFA,exponentR); + rm1_old *= pow(nTotalOFA_old,exponentR); } } @@ -990,32 +990,32 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double // Fuchslin-Like Exp-6 Scaling double powfuch = 0.0; - if(fuchslinEpsilon < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinEpsilon); + if(exponentEpsilon < 0.0){ + powfuch = pow(nTotalOFA,-exponentEpsilon); if(powfuch<1e-15) epsilon2 = 0.0; else epsilon2 *= 1.0/powfuch; - powfuch = pow(nTotalOFA_old,-fuchslinEpsilon); + powfuch = pow(nTotalOFA_old,-exponentEpsilon); if(powfuch<1e-15) epsilon2_old = 0.0; else epsilon2_old *= 1.0/powfuch; } else { - epsilon2 *= pow(nTotalOFA,fuchslinEpsilon); - epsilon2_old *= pow(nTotalOFA_old,fuchslinEpsilon); + epsilon2 *= pow(nTotalOFA,exponentEpsilon); + epsilon2_old *= pow(nTotalOFA_old,exponentEpsilon); } - if(fuchslinR < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinR); + if(exponentR < 0.0){ + powfuch = pow(nTotalOFA,-exponentR); if(powfuch<1e-15) rm2 = 0.0; else rm2 *= 1.0/powfuch; - powfuch = pow(nTotalOFA_old,-fuchslinR); + powfuch = pow(nTotalOFA_old,-exponentR); if(powfuch<1e-15) rm2_old = 0.0; else rm2_old *= 1.0/powfuch; } else { - rm2 *= pow(nTotalOFA,fuchslinR); - rm2_old *= pow(nTotalOFA_old,fuchslinR); + rm2 *= pow(nTotalOFA,exponentR); + rm2_old *= pow(nTotalOFA_old,exponentR); } } diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp index 91ccc8475e..52b1930c1c 100644 --- a/src/USER-DPD/fix_eos_table_rx.cpp +++ b/src/USER-DPD/fix_eos_table_rx.cpp @@ -28,6 +28,12 @@ #define MAXLINE 1024 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + using namespace LAMMPS_NS; using namespace FixConst; @@ -37,17 +43,18 @@ FixEOStableRX::FixEOStableRX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), ntables(0), tables(NULL), tables2(NULL), dHf(NULL), eosSpecies(NULL) { - if (narg != 8) error->all(FLERR,"Illegal fix eos/table/rx command"); + if (narg != 8 && narg != 10) error->all(FLERR,"Illegal fix eos/table/rx command"); restart_peratom = 1; nevery = 1; - bool rx_flag = false; + rx_flag = false; + nspecies = 1; for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true; - if (!rx_flag) error->all(FLERR,"FixEOStableRX requires a fix rx command."); - - nspecies = atom->nspecies_dpd; - if(nspecies==0) error->all(FLERR,"There are no rx species specified."); + if (strncmp(modify->fix[i]->style,"rx",2) == 0){ + rx_flag = true; + nspecies = atom->nspecies_dpd; + if(nspecies==0) error->all(FLERR,"There are no rx species specified."); + } if (strcmp(arg[3],"linear") == 0) tabstyle = LINEAR; else error->all(FLERR,"Unknown table style in fix eos/table/rx"); @@ -113,8 +120,25 @@ FixEOStableRX::FixEOStableRX(LAMMPS *lmp, int narg, char **arg) : ntables++; } - // Read the Formation Enthalpies - read_file(arg[7]); + // Read the Formation Enthalpies and Correction Coefficients + dHf = new double[nspecies]; + energyCorr = new double[nspecies]; + tempCorrCoeff = new double[nspecies]; + moleculeCorrCoeff= new double[nspecies]; + for (int ii=0; iime == 0) { ptr = fgets(&line[n],MAXLINE-n,fp); @@ -332,7 +358,7 @@ void FixEOStableRX::read_file(char *file) nwords = atom->count_words(line); } - if (nwords != params_per_line) + if (nwords != min_params_per_line && nwords != max_params_per_line) error->all(FLERR,"Incorrect format in eos table/rx potential file"); // words = ptrs to all words in line @@ -344,8 +370,14 @@ void FixEOStableRX::read_file(char *file) for (ispecies = 0; ispecies < nspecies; ispecies++) if (strcmp(words[0],&atom->dname[ispecies][0]) == 0) break; - if (ispecies < nspecies) + if (ispecies < nspecies){ dHf[ispecies] = atof(words[1]); + if(nwords > min_params_per_line+1){ + energyCorr[ispecies] = atof(words[2]); + tempCorrCoeff[ispecies] = atof(words[3]); + moleculeCorrCoeff[ispecies] = atof(words[4]); + } + } } delete [] words; @@ -547,27 +579,33 @@ void FixEOStableRX::param_extract(Table *tb, char *line) error->one(FLERR,"Invalid keyword in fix eos/table/rx parameters"); word = strtok(NULL," \t\n\r\f"); - while (word) { - for (ispecies = 0; ispecies < nspecies; ispecies++) - if (strcmp(word,&atom->dname[ispecies][0]) == 0){ - eosSpecies[ncolumn] = ispecies; - ncolumn++; - break; + if(rx_flag){ + while (word) { + for (ispecies = 0; ispecies < nspecies; ispecies++) + if (strcmp(word,&atom->dname[ispecies][0]) == 0){ + eosSpecies[ncolumn] = ispecies; + ncolumn++; + break; + } + if (ispecies == nspecies){ + printf("name=%s not found in species list\n",word); + error->one(FLERR,"Invalid keyword in fix eos/table/rx parameters"); } - if (ispecies == nspecies){ - printf("name=%s not found in species list\n",word); - error->one(FLERR,"Invalid keyword in fix eos/table/rx parameters"); + word = strtok(NULL," \t\n\r\f"); } - word = strtok(NULL," \t\n\r\f"); - } - for (int icolumn = 0; icolumn < ncolumn; icolumn++) - if(eosSpecies[icolumn]==-1) - error->one(FLERR,"EOS data is missing from fix eos/table/rx tabe"); - if(ncolumn != nspecies){ - printf("ncolumns=%d nspecies=%d\n",ncolumn,nspecies); - error->one(FLERR,"The number of columns in fix eos/table/rx does not match the number of species"); + for (int icolumn = 0; icolumn < ncolumn; icolumn++) + if(eosSpecies[icolumn]==-1) + error->one(FLERR,"EOS data is missing from fix eos/table/rx tabe"); + if(ncolumn != nspecies){ + printf("ncolumns=%d nspecies=%d\n",ncolumn,nspecies); + error->one(FLERR,"The number of columns in fix eos/table/rx does not match the number of species"); + } + } else { + eosSpecies[0] = 0; + ncolumn++; } + if (tb->ninput == 0) error->one(FLERR,"fix eos/table/rx parameters did not set N"); } @@ -655,11 +693,27 @@ double FixEOStableRX::splint(double *xa, double *ya, double *y2a, int n, double void FixEOStableRX::energy_lookup(int id, double thetai, double &ui) { - int itable; - double fraction, uTmp, nTotal; + int itable, nPG; + double fraction, uTmp, nMolecules, nTotal, nTotalPG; + double tolerance = 1.0e-10; ui = 0.0; nTotal = 0.0; + nTotalPG = 0.0; + nPG = 0; + + if(rx_flag){ + for(int ispecies=0;ispeciesdvector[ispecies][id]; + if(fabs(moleculeCorrCoeff[ispecies]) > tolerance){ + nPG++; + nTotalPG += atom->dvector[ispecies][id]; + } + } + } else { + nTotal = 1.0; + } + for(int ispecies=0;ispecieslo); @@ -671,9 +725,13 @@ void FixEOStableRX::energy_lookup(int id, double thetai, double &ui) uTmp = tb->e[itable] + fraction*tb->de[itable]; uTmp += dHf[ispecies]; - // mol fraction form: - ui += atom->dvector[ispecies][id]*uTmp; - nTotal += atom->dvector[ispecies][id]; + uTmp += tempCorrCoeff[ispecies]*thetai; // temperature correction + uTmp += energyCorr[ispecies]; // energy correction + if(nPG > 0) ui += moleculeCorrCoeff[ispecies]*nTotalPG/double(nPG); // molecule correction + + if(rx_flag) nMolecules = atom->dvector[ispecies][id]; + else nMolecules = 1.0; + ui += nMolecules*uTmp; } } ui = ui - double(nTotal+1.5)*force->boltz*thetai; @@ -692,6 +750,7 @@ void FixEOStableRX::temperature_lookup(int id, double ui, double &thetai) double maxit = 100; double temp; double delta = 0.001; + double tolerance = 1.0e-10; // Store the current thetai in t1 t1 = MAX(thetai,tb->lo); @@ -715,7 +774,7 @@ void FixEOStableRX::temperature_lookup(int id, double ui, double &thetai) // Apply the Secant Method for(it=0; itone(FLERR,"NaN detected in secant solver."); temp = t1; temp = MAX(temp,tb->lo); @@ -726,7 +785,7 @@ void FixEOStableRX::temperature_lookup(int id, double ui, double &thetai) break; } temp = t2 - f2*(t2-t1)/(f2-f1); - if(fabs(temp-t2) < 1e-6) break; + if(fabs(temp-t2) < tolerance) break; f1 = f2; t1 = t2; t2 = temp; diff --git a/src/USER-DPD/fix_eos_table_rx.h b/src/USER-DPD/fix_eos_table_rx.h index 078cf1e2e1..8c26d133a5 100644 --- a/src/USER-DPD/fix_eos_table_rx.h +++ b/src/USER-DPD/fix_eos_table_rx.h @@ -67,7 +67,7 @@ class FixEOStableRX : public Fix { void read_file(char *); - double *dHf; + double *dHf,*energyCorr,*tempCorrCoeff,*moleculeCorrCoeff; int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); @@ -76,6 +76,7 @@ class FixEOStableRX : public Fix { int *eosSpecies; int ncolumn; + bool rx_flag; }; } diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 0bd560b241..b7330ba1ef 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -45,6 +45,12 @@ enum{LUCY}; #define MAXLINE 1024 #define DELTA 4 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + #define SparseKinetics_enableIntegralReactions (true) #define SparseKinetics_invalidIndex (-1) @@ -693,7 +699,6 @@ void FixRX::pre_force(int vflag) int *mask = atom->mask; double *dpdTheta = atom->dpdTheta; int newton_pair = force->newton_pair; - int ii; double theta; if(localTempFlag){ @@ -996,9 +1001,9 @@ void FixRX::rk4(int id, double *rwork) // Store the solution back in atom->dvector. for (int ispecies = 0; ispecies < nspecies; ispecies++){ - if(y[ispecies] < -1.0e-10) - error->one(FLERR,"Computed concentration in RK4 solver is < -1.0e-10"); - else if(y[ispecies] < 1e-15) + if(y[ispecies] < -MY_EPSILON) + error->one(FLERR,"Computed concentration in RK4 solver is < -10*DBL_EPSILON"); + else if(y[ispecies] < MY_EPSILON) y[ispecies] = 0.0; atom->dvector[ispecies][id] = y[ispecies]; } @@ -1515,7 +1520,7 @@ void FixRX::rkf45(int id, double *rwork) for (int ispecies = 0; ispecies < nspecies; ispecies++){ if(y[ispecies] < -1.0e-10) error->one(FLERR,"Computed concentration in RKF45 solver is < -1.0e-10"); - else if(y[ispecies] < 1e-20) + else if(y[ispecies] < MY_EPSILON) y[ispecies] = 0.0; atom->dvector[ispecies][id] = y[ispecies]; } diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 202e0bf654..87a283179c 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -35,6 +35,12 @@ using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + #define oneFluidApproxParameter (-1) #define isOneFluidApprox(_site) ( (_site) == oneFluidApproxParameter ) @@ -47,17 +53,17 @@ using namespace MathSpecial; struct PairExp6ParamDataType { int n; - double *epsilon1, *alpha1, *rm1, *fraction1, - *epsilon2, *alpha2, *rm2, *fraction2, - *epsilonOld1, *alphaOld1, *rmOld1, *fractionOld1, - *epsilonOld2, *alphaOld2, *rmOld2, *fractionOld2; + double *epsilon1, *alpha1, *rm1, *mixWtSite1, + *epsilon2, *alpha2, *rm2, *mixWtSite2, + *epsilonOld1, *alphaOld1, *rmOld1, *mixWtSite1old, + *epsilonOld2, *alphaOld2, *rmOld2, *mixWtSite2old; // Default constructor -- nullify everything. PairExp6ParamDataType(void) - : n(0), epsilon1(NULL), alpha1(NULL), rm1(NULL), fraction1(NULL), - epsilon2(NULL), alpha2(NULL), rm2(NULL), fraction2(NULL), - epsilonOld1(NULL), alphaOld1(NULL), rmOld1(NULL), fractionOld1(NULL), - epsilonOld2(NULL), alphaOld2(NULL), rmOld2(NULL), fractionOld2(NULL) + : n(0), epsilon1(NULL), alpha1(NULL), rm1(NULL), mixWtSite1(NULL), + epsilon2(NULL), alpha2(NULL), rm2(NULL), mixWtSite2(NULL), + epsilonOld1(NULL), alphaOld1(NULL), rmOld1(NULL), mixWtSite1old(NULL), + epsilonOld2(NULL), alphaOld2(NULL), rmOld2(NULL), mixWtSite2old(NULL) {} }; @@ -71,6 +77,7 @@ PairExp6rx::PairExp6rx(LAMMPS *lmp) : Pair(lmp) nparams = maxparam = 0; params = NULL; mol2param = NULL; + fractionalWeighting = true; } /* ---------------------------------------------------------------------- */ @@ -93,6 +100,11 @@ PairExp6rx::~PairExp6rx() memory->destroy(cutsq); memory->destroy(cut); } + if(scalingFlag == POLYNOMIAL){ + memory->destroy(coeffAlpha); + memory->destroy(coeffEps); + memory->destroy(coeffRm); + } } /* ---------------------------------------------------------------------- */ @@ -134,10 +146,10 @@ void PairExp6rx::compute(int eflag, int vflag) double epsilon2_j,alpha2_j,rm2_j; double evdwlOldEXP6_12, evdwlOldEXP6_21, fpairOldEXP6_12, fpairOldEXP6_21; double evdwlEXP6_12, evdwlEXP6_21; - double fractionOld1_i, fractionOld1_j; - double fractionOld2_i, fractionOld2_j; - double fraction1_i, fraction1_j; - double fraction2_i, fraction2_j; + double mixWtSite1old_i, mixWtSite1old_j; + double mixWtSite2old_i, mixWtSite2old_j; + double mixWtSite1_i, mixWtSite1_j; + double mixWtSite2_i, mixWtSite2_j; double *uCG = atom->uCG; double *uCGnew = atom->uCGnew; @@ -157,38 +169,38 @@ void PairExp6rx::compute(int eflag, int vflag) memory->create( PairExp6ParamData.epsilon1 , np_total, "PairExp6ParamData.epsilon1"); memory->create( PairExp6ParamData.alpha1 , np_total, "PairExp6ParamData.alpha1"); memory->create( PairExp6ParamData.rm1 , np_total, "PairExp6ParamData.rm1"); - memory->create( PairExp6ParamData.fraction1 , np_total, "PairExp6ParamData.fraction1"); + memory->create( PairExp6ParamData.mixWtSite1 , np_total, "PairExp6ParamData.mixWtSite1"); memory->create( PairExp6ParamData.epsilon2 , np_total, "PairExp6ParamData.epsilon2"); memory->create( PairExp6ParamData.alpha2 , np_total, "PairExp6ParamData.alpha2"); memory->create( PairExp6ParamData.rm2 , np_total, "PairExp6ParamData.rm2"); - memory->create( PairExp6ParamData.fraction2 , np_total, "PairExp6ParamData.fraction2"); + memory->create( PairExp6ParamData.mixWtSite2 , np_total, "PairExp6ParamData.mixWtSite2"); memory->create( PairExp6ParamData.epsilonOld1 , np_total, "PairExp6ParamData.epsilonOld1"); memory->create( PairExp6ParamData.alphaOld1 , np_total, "PairExp6ParamData.alphaOld1"); memory->create( PairExp6ParamData.rmOld1 , np_total, "PairExp6ParamData.rmOld1"); - memory->create( PairExp6ParamData.fractionOld1 , np_total, "PairExp6ParamData.fractionOld1"); + memory->create( PairExp6ParamData.mixWtSite1old , np_total, "PairExp6ParamData.mixWtSite1old"); memory->create( PairExp6ParamData.epsilonOld2 , np_total, "PairExp6ParamData.epsilonOld2"); memory->create( PairExp6ParamData.alphaOld2 , np_total, "PairExp6ParamData.alphaOld2"); memory->create( PairExp6ParamData.rmOld2 , np_total, "PairExp6ParamData.rmOld2"); - memory->create( PairExp6ParamData.fractionOld2 , np_total, "PairExp6ParamData.fractionOld2"); + memory->create( PairExp6ParamData.mixWtSite2old , np_total, "PairExp6ParamData.mixWtSite2old"); for (i = 0; i < np_total; ++i) { - getParamsEXP6 (i, PairExp6ParamData.epsilon1[i], + getMixingWeights (i, PairExp6ParamData.epsilon1[i], PairExp6ParamData.alpha1[i], PairExp6ParamData.rm1[i], - PairExp6ParamData.fraction1[i], + PairExp6ParamData.mixWtSite1[i], PairExp6ParamData.epsilon2[i], PairExp6ParamData.alpha2[i], PairExp6ParamData.rm2[i], - PairExp6ParamData.fraction2[i], + PairExp6ParamData.mixWtSite2[i], PairExp6ParamData.epsilonOld1[i], PairExp6ParamData.alphaOld1[i], PairExp6ParamData.rmOld1[i], - PairExp6ParamData.fractionOld1[i], + PairExp6ParamData.mixWtSite1old[i], PairExp6ParamData.epsilonOld2[i], PairExp6ParamData.alphaOld2[i], PairExp6ParamData.rmOld2[i], - PairExp6ParamData.fractionOld2[i]); + PairExp6ParamData.mixWtSite2old[i]); } } @@ -212,19 +224,19 @@ void PairExp6rx::compute(int eflag, int vflag) epsilon1_i = PairExp6ParamData.epsilon1[i]; alpha1_i = PairExp6ParamData.alpha1[i]; rm1_i = PairExp6ParamData.rm1[i]; - fraction1_i = PairExp6ParamData.fraction1[i]; + mixWtSite1_i = PairExp6ParamData.mixWtSite1[i]; epsilon2_i = PairExp6ParamData.epsilon2[i]; alpha2_i = PairExp6ParamData.alpha2[i]; rm2_i = PairExp6ParamData.rm2[i]; - fraction2_i = PairExp6ParamData.fraction2[i]; + mixWtSite2_i = PairExp6ParamData.mixWtSite2[i]; epsilonOld1_i = PairExp6ParamData.epsilonOld1[i]; alphaOld1_i = PairExp6ParamData.alphaOld1[i]; rmOld1_i = PairExp6ParamData.rmOld1[i]; - fractionOld1_i = PairExp6ParamData.fractionOld1[i]; + mixWtSite1old_i = PairExp6ParamData.mixWtSite1old[i]; epsilonOld2_i = PairExp6ParamData.epsilonOld2[i]; alphaOld2_i = PairExp6ParamData.alphaOld2[i]; rmOld2_i = PairExp6ParamData.rmOld2[i]; - fractionOld2_i = PairExp6ParamData.fractionOld2[i]; + mixWtSite2old_i = PairExp6ParamData.mixWtSite2old[i]; } for (jj = 0; jj < jnum; jj++) { @@ -259,19 +271,19 @@ void PairExp6rx::compute(int eflag, int vflag) epsilon1_j = PairExp6ParamData.epsilon1[j]; alpha1_j = PairExp6ParamData.alpha1[j]; rm1_j = PairExp6ParamData.rm1[j]; - fraction1_j = PairExp6ParamData.fraction1[j]; + mixWtSite1_j = PairExp6ParamData.mixWtSite1[j]; epsilon2_j = PairExp6ParamData.epsilon2[j]; alpha2_j = PairExp6ParamData.alpha2[j]; rm2_j = PairExp6ParamData.rm2[j]; - fraction2_j = PairExp6ParamData.fraction2[j]; + mixWtSite2_j = PairExp6ParamData.mixWtSite2[j]; epsilonOld1_j = PairExp6ParamData.epsilonOld1[j]; alphaOld1_j = PairExp6ParamData.alphaOld1[j]; rmOld1_j = PairExp6ParamData.rmOld1[j]; - fractionOld1_j = PairExp6ParamData.fractionOld1[j]; + mixWtSite1old_j = PairExp6ParamData.mixWtSite1old[j]; epsilonOld2_j = PairExp6ParamData.epsilonOld2[j]; alphaOld2_j = PairExp6ParamData.alphaOld2[j]; rmOld2_j = PairExp6ParamData.rmOld2[j]; - fractionOld2_j = PairExp6ParamData.fractionOld2[j]; + mixWtSite2old_j = PairExp6ParamData.mixWtSite2old[j]; } // A2. Apply Lorentz-Berthelot mixing rules for the i-j pair @@ -372,9 +384,9 @@ void PairExp6rx::compute(int eflag, int vflag) } if (isite1 == isite2) - evdwlOld = sqrt(fractionOld1_i*fractionOld2_j)*evdwlOldEXP6_12; + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12; else - evdwlOld = sqrt(fractionOld1_i*fractionOld2_j)*evdwlOldEXP6_12 + sqrt(fractionOld2_i*fractionOld1_j)*evdwlOldEXP6_21; + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*evdwlOldEXP6_21; evdwlOld *= factor_lj; @@ -455,8 +467,8 @@ void PairExp6rx::compute(int eflag, int vflag) // // Apply Mixing Rule to get the overall force for the CG pair // - if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12; - else fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12 + sqrt(fractionOld2_i*fractionOld1_j)*fpairOldEXP6_21; + if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12; + else fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21; f[i][0] += delx*fpair; f[i][1] += dely*fpair; @@ -467,8 +479,8 @@ void PairExp6rx::compute(int eflag, int vflag) f[j][2] -= delz*fpair; } - if (isite1 == isite2) evdwl = sqrt(fraction1_i*fraction2_j)*evdwlEXP6_12; - else evdwl = sqrt(fraction1_i*fraction2_j)*evdwlEXP6_12 + sqrt(fraction2_i*fraction1_j)*evdwlEXP6_21; + if (isite1 == isite2) evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12; + else evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21; evdwl *= factor_lj; uCGnew[i] += 0.5*evdwl; @@ -488,19 +500,19 @@ void PairExp6rx::compute(int eflag, int vflag) if (PairExp6ParamData.epsilon1 ) memory->destroy(PairExp6ParamData.epsilon1); if (PairExp6ParamData.alpha1 ) memory->destroy(PairExp6ParamData.alpha1); if (PairExp6ParamData.rm1 ) memory->destroy(PairExp6ParamData.rm1); - if (PairExp6ParamData.fraction1 ) memory->destroy(PairExp6ParamData.fraction1); + if (PairExp6ParamData.mixWtSite1 ) memory->destroy(PairExp6ParamData.mixWtSite1); if (PairExp6ParamData.epsilon2 ) memory->destroy(PairExp6ParamData.epsilon2); if (PairExp6ParamData.alpha2 ) memory->destroy(PairExp6ParamData.alpha2); if (PairExp6ParamData.rm2 ) memory->destroy(PairExp6ParamData.rm2); - if (PairExp6ParamData.fraction2 ) memory->destroy(PairExp6ParamData.fraction2); + if (PairExp6ParamData.mixWtSite2 ) memory->destroy(PairExp6ParamData.mixWtSite2); if (PairExp6ParamData.epsilonOld1 ) memory->destroy(PairExp6ParamData.epsilonOld1); if (PairExp6ParamData.alphaOld1 ) memory->destroy(PairExp6ParamData.alphaOld1); if (PairExp6ParamData.rmOld1 ) memory->destroy(PairExp6ParamData.rmOld1); - if (PairExp6ParamData.fractionOld1) memory->destroy(PairExp6ParamData.fractionOld1); + if (PairExp6ParamData.mixWtSite1old) memory->destroy(PairExp6ParamData.mixWtSite1old); if (PairExp6ParamData.epsilonOld2 ) memory->destroy(PairExp6ParamData.epsilonOld2); if (PairExp6ParamData.alphaOld2 ) memory->destroy(PairExp6ParamData.alphaOld2); if (PairExp6ParamData.rmOld2 ) memory->destroy(PairExp6ParamData.rmOld2); - if (PairExp6ParamData.fractionOld2) memory->destroy(PairExp6ParamData.fractionOld2); + if (PairExp6ParamData.mixWtSite2old) memory->destroy(PairExp6ParamData.mixWtSite2old); } } @@ -530,10 +542,20 @@ void PairExp6rx::allocate() void PairExp6rx::settings(int narg, char **arg) { - if (narg != 1) error->all(FLERR,"Illegal pair_style command"); + if (narg < 1) error->all(FLERR,"Illegal pair_style command"); cut_global = force->numeric(FLERR,arg[0]); + // optional keywords + + int iarg = 1; + while (iarg < narg) { + if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; + else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; + else error->all(FLERR,"Illegal pair_style command"); + iarg++; + } + if (allocated) { int i,j; for (i = 1; i <= atom->ntypes; i++) @@ -551,7 +573,7 @@ void PairExp6rx::settings(int narg, char **arg) void PairExp6rx::coeff(int narg, char **arg) { - if (narg < 7 || narg > 8) error->all(FLERR,"Incorrect args for pair coefficients"); + if (narg < 6 || narg > 9) error->all(FLERR,"Incorrect args for pair coefficients"); bool rx_flag = false; for (int i = 0; i < modify->nfix; i++) @@ -628,21 +650,36 @@ void PairExp6rx::coeff(int narg, char **arg) params[iparam].potentialType = exp6PotentialType; else error->all(FLERR,"params[].potential type unknown"); - - //printf("params[%d].name= %s ispecies= %d potential= %s potentialType= %d\n", iparam, params[iparam].name, params[iparam].ispecies, params[iparam].potential, params[iparam].potentialType); } } delete[] site1; delete[] site2; site1 = site2 = NULL; - fuchslinR = force->numeric(FLERR,arg[5]); - fuchslinEpsilon = force->numeric(FLERR,arg[6]); - setup(); double cut_one = cut_global; - if (narg == 8) cut_one = force->numeric(FLERR,arg[7]); + if (strcmp(arg[5],"exponent") == 0){ + scalingFlag = EXPONENT; + exponentR = force->numeric(FLERR,arg[6]); + exponentEpsilon = force->numeric(FLERR,arg[7]); + if (narg > 9) error->all(FLERR,"Incorrect args for pair coefficients"); + if (narg == 9) cut_one = force->numeric(FLERR,arg[8]); + } else if (strcmp(arg[5],"polynomial") == 0){ + scalingFlag = POLYNOMIAL; + memory->create(coeffAlpha,6,"pair:coeffAlpha"); + memory->create(coeffEps,6,"pair:coeffEps"); + memory->create(coeffRm,6,"pair:coeffRm"); + read_file2(arg[6]); + if (narg > 8) error->all(FLERR,"Incorrect args for pair coefficients"); + if (narg == 8) cut_one = force->numeric(FLERR,arg[7]); + } else if (strcmp(arg[5],"none") == 0){ + scalingFlag = NONE; + if (narg > 7) error->all(FLERR,"Incorrect args for pair coefficients"); + if (narg == 7) cut_one = force->numeric(FLERR,arg[6]); + } else { + error->all(FLERR,"Incorrect args for pair coefficients"); + } int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -784,6 +821,95 @@ void PairExp6rx::read_file(char *file) /* ---------------------------------------------------------------------- */ +void PairExp6rx::read_file2(char *file) +{ + int params_per_line = 7; + char **words = new char*[params_per_line+1]; + + // open file on proc 0 + + FILE *fp; + fp = NULL; + if (comm->me == 0) { + fp = fopen(file,"r"); + if (fp == NULL) { + char str[128]; + sprintf(str,"Cannot open polynomial file %s",file); + error->one(FLERR,str); + } + } + + // one set of params can span multiple lines + int n,nwords; + char line[MAXLINE],*ptr; + int eof = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + if (nwords == 0) continue; + + // concatenate additional lines until have params_per_line words + + while (nwords < params_per_line) { + n = strlen(line); + if (comm->me == 0) { + ptr = fgets(&line[n],MAXLINE-n,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + } + + if (nwords != params_per_line) + error->all(FLERR,"Incorrect format in polynomial file"); + + // words = ptrs to all words in line + + nwords = 0; + words[nwords++] = strtok(line," \t\n\r\f"); + while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; + + if (strcmp(words[0],"alpha") == 0){ + for (int ii=1; iidvector[ispecies][id]; - nTotal_old += atom->dvector[ispecies+nspecies][id]; + nTotalOld += atom->dvector[ispecies+nspecies][id]; iparam = mol2param[ispecies]; if (iparam < 0 || params[iparam].potentialType != exp6PotentialType ) continue; if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { if (isite1 == params[iparam].ispecies || isite2 == params[iparam].ispecies) continue; - nTotalOFA_old += atom->dvector[ispecies+nspecies][id]; - nTotalOFA += atom->dvector[ispecies][id]; + nMoleculesOFAold += atom->dvector[ispecies+nspecies][id]; + nMoleculesOFA += atom->dvector[ispecies][id]; } } - if(nTotal < 1e-8 || nTotal_old < 1e-8) - error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + if(nTotal < MY_EPSILON || nTotalOld < MY_EPSILON) + error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); // Compute the mole fraction of molecules within the fluid portion of the particle (One Fluid Approximation) - fractionOFA_old = nTotalOFA_old / nTotal_old; - fractionOFA = nTotalOFA / nTotal; + fractionOFAold = nMoleculesOFAold / nTotalOld; + fractionOFA = nMoleculesOFA / nTotal; for (int ispecies = 0; ispecies < nspecies; ispecies++) { iparam = mol2param[ispecies]; @@ -942,8 +1073,10 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm alpha1 = params[iparam].alpha; // Compute the mole fraction of Site1 - fraction1_old = atom->dvector[ispecies+nspecies][id]/nTotal_old; - fraction1 = atom->dvector[ispecies][id]/nTotal; + nMoleculesOld1 = atom->dvector[ispecies+nspecies][id]; + nMolecules1 = atom->dvector[ispecies][id]; + fractionOld1 = nMoleculesOld1/nTotalOld; + fraction1 = nMolecules1/nTotal; } // If Site2 matches a pure species, then grab the parameters @@ -956,7 +1089,9 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm alpha2 = params[iparam].alpha; // Compute the mole fraction of Site2 - fraction2_old = atom->dvector[ispecies+nspecies][id]/nTotal_old; + nMoleculesOld2 = atom->dvector[ispecies+nspecies][id]; + nMolecules2 = atom->dvector[ispecies][id]; + fractionOld2 = atom->dvector[ispecies+nspecies][id]/nTotalOld; fraction2 = atom->dvector[ispecies][id]/nTotal; } @@ -966,8 +1101,10 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm rmi = params[iparam].rm; epsiloni = params[iparam].epsilon; alphai = params[iparam].alpha; - xMolei = atom->dvector[ispecies][id]/nTotalOFA; - xMolei_old = atom->dvector[ispecies+nspecies][id]/nTotalOFA_old; + if(nMoleculesOFAdvector[ispecies][id]/nMoleculesOFA; + if(nMoleculesOFAolddvector[ispecies+nspecies][id]/nMoleculesOFAold; for (int jspecies = 0; jspecies < nspecies; jspecies++) { jparam = mol2param[jspecies]; @@ -976,15 +1113,17 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm rmj = params[jparam].rm; epsilonj = params[jparam].epsilon; alphaj = params[jparam].alpha; - xMolej = atom->dvector[jspecies][id]/nTotalOFA; - xMolej_old = atom->dvector[jspecies+nspecies][id]/nTotalOFA_old; + if(nMoleculesOFAdvector[jspecies][id]/nMoleculesOFA; + if(nMoleculesOFAolddvector[jspecies+nspecies][id]/nMoleculesOFAold; rmij = (rmi+rmj)/2.0; rm3ij = rmij*rmij*rmij; epsilonij = sqrt(epsiloni*epsilonj); alphaij = sqrt(alphai*alphaj); - if(fractionOFA_old > 0.0){ + if(fractionOFAold > 0.0){ rm3_old += xMolei_old*xMolej_old*rm3ij; epsilon_old += xMolei_old*xMolej_old*rm3ij*epsilonij; alpha_old += xMolei_old*xMolej_old*rm3ij*epsilonij*alphaij; @@ -1000,7 +1139,7 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm if (isOneFluidApprox(isite1)){ rm1 = cbrt(rm3); - if(rm1 < 1e-16) { + if(rm1 < MY_EPSILON) { rm1 = 0.0; epsilon1 = 0.0; alpha1 = 0.0; @@ -1008,11 +1147,11 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm epsilon1 = epsilon / rm3; alpha1 = alpha / epsilon1 / rm3; } - + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); fraction1 = fractionOFA; rm1_old = cbrt(rm3_old); - if(rm1_old < 1e-16) { + if(rm1_old < MY_EPSILON) { rm1_old = 0.0; epsilon1_old = 0.0; alpha1_old = 0.0; @@ -1020,42 +1159,21 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm epsilon1_old = epsilon_old / rm3_old; alpha1_old = alpha_old / epsilon1_old / rm3_old; } - fraction1_old = fractionOFA_old; - - // Fuchslin-Like Exp-6 Scaling - double powfuch = 0.0; - if(fuchslinEpsilon < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinEpsilon); - if(powfuch<1e-15) epsilon1 = 0.0; - else epsilon1 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-fuchslinEpsilon); - if(powfuch<1e-15) epsilon1_old = 0.0; - else epsilon1_old *= 1.0/powfuch; - - } else { - epsilon1 *= pow(nTotalOFA,fuchslinEpsilon); - epsilon1_old *= pow(nTotalOFA_old,fuchslinEpsilon); - } - - if(fuchslinR < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinR); - if(powfuch<1e-15) rm1 = 0.0; - else rm1 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-fuchslinR); - if(powfuch<1e-15) rm1_old = 0.0; - else rm1_old *= 1.0/powfuch; - - } else { - rm1 *= pow(nTotalOFA,fuchslinR); - rm1_old *= pow(nTotalOFA_old,fuchslinR); + nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); + fractionOld1 = fractionOFAold; + + if(scalingFlag == EXPONENT){ + exponentScaling(nMoleculesOFA,epsilon1,rm1); + exponentScaling(nMoleculesOFAold,epsilon1_old,rm1_old); + } else if(scalingFlag == POLYNOMIAL){ + polynomialScaling(nMoleculesOFA,alpha1,epsilon1,rm1); + polynomialScaling(nMoleculesOFAold,alpha1_old,epsilon1_old,rm1_old); } } if (isOneFluidApprox(isite2)){ rm2 = cbrt(rm3); - if(rm2 < 1e-16) { + if(rm2 < MY_EPSILON) { rm2 = 0.0; epsilon2 = 0.0; alpha2 = 0.0; @@ -1063,10 +1181,11 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm epsilon2 = epsilon / rm3; alpha2 = alpha / epsilon2 / rm3; } + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); fraction2 = fractionOFA; rm2_old = cbrt(rm3_old); - if(rm2_old < 1e-16) { + if(rm2_old < MY_EPSILON) { rm2_old = 0.0; epsilon2_old = 0.0; alpha2_old = 0.0; @@ -1074,64 +1193,96 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm epsilon2_old = epsilon_old / rm3_old; alpha2_old = alpha_old / epsilon2_old / rm3_old; } - fraction2_old = fractionOFA_old; - - // Fuchslin-Like Exp-6 Scaling - double powfuch = 0.0; - if(fuchslinEpsilon < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinEpsilon); - if(powfuch<1e-15) epsilon2 = 0.0; - else epsilon2 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-fuchslinEpsilon); - if(powfuch<1e-15) epsilon2_old = 0.0; - else epsilon2_old *= 1.0/powfuch; - - } else { - epsilon2 *= pow(nTotalOFA,fuchslinEpsilon); - epsilon2_old *= pow(nTotalOFA_old,fuchslinEpsilon); - } - - if(fuchslinR < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinR); - if(powfuch<1e-15) rm2 = 0.0; - else rm2 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-fuchslinR); - if(powfuch<1e-15) rm2_old = 0.0; - else rm2_old *= 1.0/powfuch; - - } else { - rm2 *= pow(nTotalOFA,fuchslinR); - rm2_old *= pow(nTotalOFA_old,fuchslinR); + nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); + fractionOld2 = fractionOFAold; + + if(scalingFlag == EXPONENT){ + exponentScaling(nMoleculesOFA,epsilon2,rm2); + exponentScaling(nMoleculesOFAold,epsilon2_old,rm2_old); + } else if(scalingFlag == POLYNOMIAL){ + polynomialScaling(nMoleculesOFA,alpha2,epsilon2,rm2); + polynomialScaling(nMoleculesOFAold,alpha2_old,epsilon2_old,rm2_old); } } // Check that no fractions are less than zero - if(fraction1 < 0.0){ - if(fraction1 < -1.0e-10){ - error->all(FLERR,"Computed fraction less than -1.0e-10"); + if(fraction1 < 0.0 || nMolecules1 < 0.0){ + if(fraction1 < -MY_EPSILON || nMolecules1 < -MY_EPSILON){ + error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); } + nMolecules1 = 0.0; fraction1 = 0.0; } - if(fraction2 < 0.0){ - if(fraction2 < -1.0e-10){ - error->all(FLERR,"Computed fraction less than -1.0e-10"); + if(fraction2 < 0.0 || nMolecules2 < 0.0){ + if(fraction2 < -MY_EPSILON || nMolecules2 < -MY_EPSILON){ + error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); } + nMolecules2 = 0.0; fraction2 = 0.0; } - if(fraction1_old < 0.0){ - if(fraction1_old < -1.0e-10){ - error->all(FLERR,"Computed fraction less than -1.0e-10"); + if(fractionOld1 < 0.0 || nMoleculesOld1 < 0.0){ + if(fractionOld1 < -MY_EPSILON || nMoleculesOld1 < -MY_EPSILON){ + error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); } - fraction1_old = 0.0; + nMoleculesOld1 = 0.0; + fractionOld1 = 0.0; } - if(fraction2_old < 0.0){ - if(fraction2_old < -1.0e-10){ - error->all(FLERR,"Computed fraction less than -1.0e-10"); + if(fractionOld2 < 0.0 || nMoleculesOld2 < 0.0){ + if(fractionOld2 < -MY_EPSILON || nMoleculesOld2 < -MY_EPSILON){ + error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); } - fraction2_old = 0.0; + nMoleculesOld2 = 0.0; + fractionOld2 = 0.0; } + + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairExp6rx::exponentScaling(double phi, double &epsilon, double &rm) const +{ + double powfuch; + + if(exponentEpsilon < 0.0){ + powfuch = pow(phi,-exponentEpsilon); + if(powfuchnghost; int newton_pair = force->newton_pair; - double fractionOld1_i,fractionOld1_j; - double fractionOld2_i,fractionOld2_j; - double fraction1_i; + double mixWtSite1old_i,mixWtSite1old_j; + double mixWtSite2old_i,mixWtSite2old_j; + double mixWtSite1_i; double *uCG = atom->uCG; double *uCGnew = atom->uCGnew; @@ -126,20 +133,20 @@ void PairMultiLucyRX::compute(int eflag, int vflag) int jtable; double *rho = atom->rho; - double *fractionOld1 = NULL; - double *fractionOld2 = NULL; - double *fraction1 = NULL; - double *fraction2 = NULL; + double *mixWtSite1old = NULL; + double *mixWtSite2old = NULL; + double *mixWtSite1 = NULL; + double *mixWtSite2 = NULL; { const int ntotal = nlocal + nghost; - memory->create(fractionOld1, ntotal, "PairMultiLucyRX::fractionOld1"); - memory->create(fractionOld2, ntotal, "PairMultiLucyRX::fractionOld2"); - memory->create(fraction1, ntotal, "PairMultiLucyRX::fraction1"); - memory->create(fraction2, ntotal, "PairMultiLucyRX::fraction2"); + memory->create(mixWtSite1old, ntotal, "PairMultiLucyRX::mixWtSite1old"); + memory->create(mixWtSite2old, ntotal, "PairMultiLucyRX::mixWtSite2old"); + memory->create(mixWtSite1, ntotal, "PairMultiLucyRX::mixWtSite1"); + memory->create(mixWtSite2, ntotal, "PairMultiLucyRX::mixWtSite2"); for (int i = 0; i < ntotal; ++i) - getParams(i, fractionOld1[i], fractionOld2[i], fraction1[i], fraction2[i]); + getMixingWeights(i, mixWtSite1old[i], mixWtSite2old[i], mixWtSite1[i], mixWtSite2[i]); } inum = list->inum; @@ -164,9 +171,9 @@ void PairMultiLucyRX::compute(int eflag, int vflag) double fy_i = 0.0; double fz_i = 0.0; - fractionOld1_i = fractionOld1[i]; - fractionOld2_i = fractionOld2[i]; - fraction1_i = fraction1[i]; + mixWtSite1old_i = mixWtSite1old[i]; + mixWtSite2old_i = mixWtSite2old[i]; + mixWtSite1_i = mixWtSite1[i]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -181,8 +188,8 @@ void PairMultiLucyRX::compute(int eflag, int vflag) if (rsq < cutsq[itype][jtype]) { fpair = 0.0; - fractionOld1_j = fractionOld1[j]; - fractionOld2_j = fractionOld2[j]; + mixWtSite1old_j = mixWtSite1old[j]; + mixWtSite2old_j = mixWtSite2old[j]; tb = &tables[tabindex[itype][jtype]]; if (rho[i]*rho[i] < tb->innersq || rho[j]*rho[j] < tb->innersq){ @@ -237,8 +244,8 @@ void PairMultiLucyRX::compute(int eflag, int vflag) } else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); - if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpair; - else fpair = (sqrt(fractionOld1_i*fractionOld2_j) + sqrt(fractionOld2_i*fractionOld1_j))*fpair; + if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpair; + else fpair = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + sqrt(mixWtSite2old_i*mixWtSite1old_j))*fpair; fx_i += delx*fpair; fy_i += dely*fpair; @@ -270,8 +277,8 @@ void PairMultiLucyRX::compute(int eflag, int vflag) } else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); evdwl *=(pi*cutsq[itype][itype]*cutsq[itype][itype])/84.0; - evdwlOld = fractionOld1_i*evdwl; - evdwl = fraction1_i*evdwl; + evdwlOld = mixWtSite1old_i*evdwl; + evdwl = mixWtSite1_i*evdwl; uCG[i] += evdwlOld; uCGnew[i] += evdwl; @@ -283,10 +290,10 @@ void PairMultiLucyRX::compute(int eflag, int vflag) if (vflag_fdotr) virial_fdotr_compute(); - memory->destroy(fractionOld1); - memory->destroy(fractionOld2); - memory->destroy(fraction1); - memory->destroy(fraction2); + memory->destroy(mixWtSite1old); + memory->destroy(mixWtSite2old); + memory->destroy(mixWtSite1); + memory->destroy(mixWtSite2); } /* ---------------------------------------------------------------------- @@ -313,7 +320,7 @@ void PairMultiLucyRX::allocate() void PairMultiLucyRX::settings(int narg, char **arg) { - if (narg != 2) error->all(FLERR,"Illegal pair_style command"); + if (narg < 2) error->all(FLERR,"Illegal pair_style command"); // new settings @@ -324,6 +331,16 @@ void PairMultiLucyRX::settings(int narg, char **arg) tablength = force->inumeric(FLERR,arg[1]); if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries"); + // optional keywords + + int iarg = 2; + while (iarg < narg) { + if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; + else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; + else error->all(FLERR,"Illegal pair_style command"); + iarg++; + } + // delete old tables, since cannot just change settings for (int m = 0; m < ntables; m++) free_table(&tables[m]); @@ -930,9 +947,14 @@ void PairMultiLucyRX::computeLocalDensity() /* ---------------------------------------------------------------------- */ -void PairMultiLucyRX::getParams(int id, double &fractionOld1, double &fractionOld2, double &fraction1, double &fraction2) +void PairMultiLucyRX::getMixingWeights(int id, double &mixWtSite1old, double &mixWtSite2old, double &mixWtSite1, double &mixWtSite2) { - double fractionOld, fraction; + double fractionOFAold, fractionOFA; + double fractionOld1, fraction1; + double fractionOld2, fraction2; + double nMoleculesOFAold, nMoleculesOFA; + double nMoleculesOld1, nMolecules1; + double nMoleculesOld2, nMolecules2; double nTotal, nTotalOld; nTotal = 0.0; @@ -943,32 +965,56 @@ void PairMultiLucyRX::getParams(int id, double &fractionOld1, double &fractionOl } if (isOneFluid(isite1) == false){ - fractionOld1 = atom->dvector[isite1+nspecies][id]/nTotalOld; - fraction1 = atom->dvector[isite1][id]/nTotal; + nMoleculesOld1 = atom->dvector[isite1+nspecies][id]; + nMolecules1 = atom->dvector[isite1][id]; + fractionOld1 = nMoleculesOld1/nTotalOld; + fraction1 = nMolecules1/nTotal; } if (isOneFluid(isite2) == false){ - fractionOld2 = atom->dvector[isite2+nspecies][id]/nTotalOld; - fraction2 = atom->dvector[isite2][id]/nTotal; + nMoleculesOld2 = atom->dvector[isite2+nspecies][id]; + nMolecules2 = atom->dvector[isite2][id]; + fractionOld2 = nMoleculesOld2/nTotalOld; + fraction2 = nMolecules2/nTotal; } if (isOneFluid(isite1) || isOneFluid(isite2)){ - fractionOld = 0.0; - fraction = 0.0; + nMoleculesOFAold = 0.0; + nMoleculesOFA = 0.0; + fractionOFAold = 0.0; + fractionOFA = 0.0; for (int ispecies = 0; ispecies < nspecies; ispecies++){ if (isite1 == ispecies || isite2 == ispecies) continue; - fractionOld += atom->dvector[ispecies+nspecies][id] / nTotalOld; - fraction += atom->dvector[ispecies][id] / nTotal; + nMoleculesOFAold += atom->dvector[ispecies+nspecies][id]; + nMoleculesOFA += atom->dvector[ispecies][id]; + fractionOFAold += atom->dvector[ispecies+nspecies][id] / nTotalOld; + fractionOFA += atom->dvector[ispecies][id] / nTotal; } if (isOneFluid(isite1)){ - fractionOld1 = fractionOld; - fraction1 = fraction; + nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); + fractionOld1 = fractionOFAold; + fraction1 = fractionOFA; } if (isOneFluid(isite2)){ - fractionOld2 = fractionOld; - fraction2 = fraction; + nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); + fractionOld2 = fractionOFAold; + fraction2 = fractionOFA; } } + + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-DPD/pair_multi_lucy_rx.h b/src/USER-DPD/pair_multi_lucy_rx.h index 0562739c50..5975bd6ccd 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.h +++ b/src/USER-DPD/pair_multi_lucy_rx.h @@ -78,7 +78,8 @@ class PairMultiLucyRX : public Pair { int nspecies; char *site1, *site2; int isite1, isite2; - void getParams(int, double &, double &, double &, double &); + void getMixingWeights(int, double &, double &, double &, double &); + bool fractionalWeighting; }; diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index 463e1838c6..e3cacc6155 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -35,6 +35,12 @@ enum{NONE,RLINEAR,RSQ,BMP}; #define MAXLINE 1024 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + #define OneFluidValue (-1) #define isOneFluid(_site_) ( (_site_) == OneFluidValue ) @@ -44,6 +50,7 @@ PairTableRX::PairTableRX(LAMMPS *lmp) : Pair(lmp) { ntables = 0; tables = NULL; + fractionalWeighting = true; } /* ---------------------------------------------------------------------- */ @@ -84,21 +91,6 @@ void PairTableRX::compute(int eflag, int vflag) if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - double *fractionOld1, *fractionOld2; - double *fraction1, *fraction2; - - { - const int ntotal = atom->nlocal + atom->nghost; - - memory->create(fractionOld1, ntotal, "PairTableRx::compute::fractionOld1"); - memory->create(fractionOld2, ntotal, "PairTableRx::compute::fractionOld2"); - memory->create(fraction1, ntotal, "PairTableRx::compute::fraction1"); - memory->create(fraction2, ntotal, "PairTableRx::compute::fraction2"); - - for (int i = 0; i < ntotal; ++i) - getParams(i, fractionOld1[i], fractionOld2[i], fraction1[i], fraction2[i]); - } - double **x = atom->x; double **f = atom->f; int *type = atom->type; @@ -106,13 +98,29 @@ void PairTableRX::compute(int eflag, int vflag) double *special_lj = force->special_lj; int newton_pair = force->newton_pair; - double fractionOld1_i, fractionOld1_j; - double fractionOld2_i, fractionOld2_j; - double fraction1_i, fraction1_j; - double fraction2_i, fraction2_j; + double mixWtSite1old_i, mixWtSite1old_j; + double mixWtSite2old_i, mixWtSite2old_j; + double mixWtSite1_i, mixWtSite1_j; + double mixWtSite2_i, mixWtSite2_j; double *uCG = atom->uCG; double *uCGnew = atom->uCGnew; + double *mixWtSite1old = NULL; + double *mixWtSite2old = NULL; + double *mixWtSite1 = NULL; + double *mixWtSite2 = NULL; + + { + const int ntotal = atom->nlocal + atom->nghost; + memory->create(mixWtSite1old, ntotal, "PairTableRx::compute::mixWtSite1old"); + memory->create(mixWtSite2old, ntotal, "PairTableRx::compute::mixWtSite2old"); + memory->create(mixWtSite1, ntotal, "PairTableRx::compute::mixWtSite1"); + memory->create(mixWtSite2, ntotal, "PairTableRx::compute::mixWtSite2"); + + for (int i = 0; i < ntotal; ++i) + getMixingWeights(i, mixWtSite1old[i], mixWtSite2old[i], mixWtSite1[i], mixWtSite2[i]); + } + inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; @@ -132,10 +140,10 @@ void PairTableRX::compute(int eflag, int vflag) double uCGnew_i = 0.0; double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; - fractionOld1_i = fractionOld1[i]; - fractionOld2_i = fractionOld2[i]; - fraction1_i = fraction1[i]; - fraction2_i = fraction2[i]; + mixWtSite1old_i = mixWtSite1old[i]; + mixWtSite2old_i = mixWtSite2old[i]; + mixWtSite1_i = mixWtSite1[i]; + mixWtSite2_i = mixWtSite2[i]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -149,10 +157,10 @@ void PairTableRX::compute(int eflag, int vflag) jtype = type[j]; if (rsq < cutsq[itype][jtype]) { - fractionOld1_j = fractionOld1[j]; - fractionOld2_j = fractionOld2[j]; - fraction1_j = fraction1[j]; - fraction2_j = fraction2[j]; + mixWtSite1old_j = mixWtSite1old[j]; + mixWtSite2old_j = mixWtSite2old[j]; + mixWtSite1_j = mixWtSite1[j]; + mixWtSite2_j = mixWtSite2[j]; tb = &tables[tabindex[itype][jtype]]; if (rsq < tb->innersq) @@ -188,8 +196,8 @@ void PairTableRX::compute(int eflag, int vflag) value = tb->f[itable] + fraction*tb->df[itable]; fpair = factor_lj * value; } - if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpair; - else fpair = (sqrt(fractionOld1_i*fractionOld2_j) + sqrt(fractionOld2_i*fractionOld1_j))*fpair; + if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpair; + else fpair = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + sqrt(mixWtSite2old_i*mixWtSite1old_j))*fpair; fx_i += delx*fpair; fy_i += dely*fpair; @@ -210,11 +218,11 @@ void PairTableRX::compute(int eflag, int vflag) ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; if (isite1 == isite2){ - evdwlOld = sqrt(fractionOld1_i*fractionOld2_j)*evdwl; - evdwl = sqrt(fraction1_i*fraction2_j)*evdwl; + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; + evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; } else { - evdwlOld = (sqrt(fractionOld1_i*fractionOld2_j) + sqrt(fractionOld2_i*fractionOld1_j))*evdwl; - evdwl = (sqrt(fraction1_i*fraction2_j) + sqrt(fraction2_i*fraction1_j))*evdwl; + evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl; + evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl; } evdwlOld *= factor_lj; evdwl *= factor_lj; @@ -240,10 +248,10 @@ void PairTableRX::compute(int eflag, int vflag) } if (vflag_fdotr) virial_fdotr_compute(); - memory->destroy(fractionOld1); - memory->destroy(fractionOld2); - memory->destroy(fraction1); - memory->destroy(fraction2); + memory->destroy(mixWtSite1old); + memory->destroy(mixWtSite2old); + memory->destroy(mixWtSite1); + memory->destroy(mixWtSite2); } /* ---------------------------------------------------------------------- @@ -293,6 +301,8 @@ void PairTableRX::settings(int narg, char **arg) else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1; else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1; else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1; + else if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; + else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; else error->all(FLERR,"Illegal pair_style command"); iarg++; } @@ -1061,17 +1071,17 @@ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq, int tlm1 = tablength - 1; Table *tb = &tables[tabindex[itype][jtype]]; - double fraction1_i, fraction1_j; - double fraction2_i, fraction2_j; - double fractionOld1_i, fractionOld1_j; - double fractionOld2_i, fractionOld2_j; + double mixWtSite1_i, mixWtSite1_j; + double mixWtSite2_i, mixWtSite2_j; + double mixWtSite1old_i, mixWtSite1old_j; + double mixWtSite2old_i, mixWtSite2old_j; fraction = 0.0; a = 0.0; b = 0.0; - getParams(i,fractionOld1_i,fractionOld2_i,fraction1_i,fraction2_i); - getParams(j,fractionOld1_j,fractionOld2_j,fraction1_j,fraction2_j); + getMixingWeights(i,mixWtSite1old_i,mixWtSite2old_i,mixWtSite1_i,mixWtSite2_i); + getMixingWeights(j,mixWtSite1old_j,mixWtSite2old_j,mixWtSite1_j,mixWtSite2_j); if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff"); @@ -1104,8 +1114,8 @@ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq, fforce = factor_lj * value; } - if (isite1 == isite2) fforce = sqrt(fraction1_i*fraction2_j)*fforce; - else fforce = (sqrt(fraction1_i*fraction2_j) + sqrt(fraction2_i*fraction1_j))*fforce; + if (isite1 == isite2) fforce = sqrt(mixWtSite1_i*mixWtSite2_j)*fforce; + else fforce = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*fforce; if (tabstyle == LOOKUP) phi = tb->e[itable]; @@ -1115,8 +1125,8 @@ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq, phi = a * tb->e[itable] + b * tb->e[itable+1] + ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; - if (isite1 == isite2) phi = sqrt(fraction1_i*fraction2_j)*phi; - else phi = (sqrt(fraction1_i*fraction2_j) + sqrt(fraction2_i*fraction1_j))*phi; + if (isite1 == isite2) phi = sqrt(mixWtSite1_i*mixWtSite2_j)*phi; + else phi = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*phi; return factor_lj*phi; } @@ -1143,46 +1153,74 @@ void *PairTableRX::extract(const char *str, int &dim) /* ---------------------------------------------------------------------- */ -void PairTableRX::getParams(int id, double &fractionOld1, double &fractionOld2, double &fraction1, double &fraction2) +void PairTableRX::getMixingWeights(int id, double &mixWtSite1old, double &mixWtSite2old, double &mixWtSite1, double &mixWtSite2) { - double nTotal = 0.0; - double nTotalOld = 0.0; + double fractionOFAold, fractionOFA; + double fractionOld1, fraction1; + double fractionOld2, fraction2; + double nMoleculesOFAold, nMoleculesOFA; + double nMoleculesOld1, nMolecules1; + double nMoleculesOld2, nMolecules2; + double nTotal, nTotalOld; + + nTotal = 0.0; + nTotalOld = 0.0; for (int ispecies = 0; ispecies < nspecies; ++ispecies){ nTotal += atom->dvector[ispecies][id]; nTotalOld += atom->dvector[ispecies+nspecies][id]; } - if(nTotal < 1e-8 || nTotalOld < 1e-8) - error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + if(nTotal < MY_EPSILON || nTotalOld < MY_EPSILON) + error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); if (isOneFluid(isite1) == false){ - fractionOld1 = atom->dvector[isite1+nspecies][id]/nTotalOld; - fraction1 = atom->dvector[isite1][id]/nTotal; + nMoleculesOld1 = atom->dvector[isite1+nspecies][id]; + nMolecules1 = atom->dvector[isite1][id]; + fractionOld1 = nMoleculesOld1/nTotalOld; + fraction1 = nMolecules1/nTotal; } if (isOneFluid(isite2) == false){ - fractionOld2 = atom->dvector[isite2+nspecies][id]/nTotalOld; - fraction2 = atom->dvector[isite2][id]/nTotal; + nMoleculesOld2 = atom->dvector[isite2+nspecies][id]; + nMolecules2 = atom->dvector[isite2][id]; + fractionOld2 = nMoleculesOld2/nTotalOld; + fraction2 = nMolecules2/nTotal; } if (isOneFluid(isite1) || isOneFluid(isite2)){ - double fractionOld = 0.0; - double fraction = 0.0; + nMoleculesOFAold = 0.0; + nMoleculesOFA = 0.0; + fractionOFAold = 0.0; + fractionOFA = 0.0; for (int ispecies = 0; ispecies < nspecies; ispecies++){ if (isite1 == ispecies || isite2 == ispecies) continue; - - fractionOld += atom->dvector[ispecies+nspecies][id]/nTotalOld; - fraction += atom->dvector[ispecies][id]/nTotal; + nMoleculesOFAold += atom->dvector[ispecies+nspecies][id]; + nMoleculesOFA += atom->dvector[ispecies][id]; + fractionOFAold += atom->dvector[ispecies+nspecies][id]/nTotalOld; + fractionOFA += atom->dvector[ispecies][id]/nTotal; } - if(isOneFluid(isite1)){ - fractionOld1 = fractionOld; - fraction1 = fraction; + nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); + fractionOld1 = fractionOFAold; + fraction1 = fractionOFA; } - if(isOneFluid(isite2)){ - fractionOld2 = fractionOld; - fraction2 = fraction; + nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); + fractionOld2 = fractionOFAold; + fraction2 = fractionOFA; } } -} + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } +} diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index f04ebced20..c6afe6a8d5 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -72,7 +72,8 @@ class PairTableRX : public Pair { int nspecies; char *site1, *site2; int isite1, isite2; - void getParams(int, double &, double &, double &, double &); + void getMixingWeights(int, double &, double &, double &, double &); + bool fractionalWeighting; }; @@ -163,7 +164,7 @@ When using pair style table with a long-range KSpace solver, the cutoffs for all atom type pairs must all be the same, since the long-range solver starts at that cutoff. -E: The number of molecules in CG particle is less than 1e-8 +E: The number of molecules in CG particle is less than 10*DBL_EPSILON Self-explanatory. Check the species concentrations have been properly set and check the reaction kinetic solver parameters in fix rx to more for -- GitLab From 2af10cb8da9b8bbac64cead53eb7cae57088ed7c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 3 Jan 2017 10:09:44 -0700 Subject: [PATCH 034/337] Updating fix_eos_table_rx_kokkos to USER-DPD changes --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 64 ++++++++++++++++++++++---- src/KOKKOS/fix_eos_table_rx_kokkos.h | 4 +- 2 files changed, 58 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index c47923680c..aff2cdfa2d 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -29,6 +29,13 @@ #define MAXLINE 1024 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + + using namespace LAMMPS_NS; using namespace FixConst; @@ -51,11 +58,31 @@ FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char k_warning_flag = DAT::tdual_int_scalar("fix:warning_flag"); k_dHf = DAT::tdual_float_1d("fix:dHf",nspecies); - for (int n = 0; n < nspecies; n++) + k_energyCorr = DAT::tdual_float_1d("fix:energyCorr",nspecies); + k_tempCorrCoeff = DAT::tdual_float_1d("fix:tempCorrCoeff",nspecies); + k_moleculeCorrCoeff = DAT::tdual_float_1d("fix:moleculeCorrCoeff",nspecies); + for (int n = 0; n < nspecies; n++) { k_dHf.h_view(n) = dHf[n]; + k_energyCorr.h_view(n) = energyCorr[n]; + k_tempCorrCoeff.h_view(n) = tempCorrCoeff[n]; + k_moleculeCorrCoeff.h_view(n) = moleculeCorrCoeff[n]; + } + k_dHf.modify(); k_dHf.sync(); d_dHf = k_dHf.view(); + + k_energyCorr.modify(); + k_energyCorr.sync(); + d_energyCorr = k_energyCorr.view(); + + k_tempCorrCoeff.modify(); + k_tempCorrCoeff.sync(); + d_tempCorrCoeff = k_tempCorrCoeff.view(); + + k_moleculeCorrCoeff.modify(); + k_moleculeCorrCoeff.sync(); + d_moleculeCorrCoeff = k_moleculeCorrCoeff.view(); } /* ---------------------------------------------------------------------- */ @@ -268,11 +295,27 @@ template KOKKOS_INLINE_FUNCTION void FixEOStableRXKokkos::energy_lookup(int id, double thetai, double &ui) const { - int itable; - double fraction, uTmp, nTotal; + int itable, nPG; + double fraction, uTmp, nMolecules, nTotal, nTotalPG; + double tolerance = 1.0e-10; ui = 0.0; nTotal = 0.0; + nTotalPG = 0.0; + nPG = 0; + + if (rx_flag) { + for (int ispecies = 0; ispecies < nspecies; ispecies++ ) { + nTotal += dvector(ispecies,id); + if (fabs(d_moleculeCorrCoeff[ispecies]) > tolerance) { + nPG++; + nTotalPG += dvector(ispecies,id); + } + } + } else { + nTotal = 1.0; + } + for(int ispecies=0;ispecieslo); @@ -289,9 +332,13 @@ void FixEOStableRXKokkos::energy_lookup(int id, double thetai, doubl uTmp = d_table_const.e(ispecies,itable) + fraction*d_table_const.de(ispecies,itable); uTmp += d_dHf[ispecies]; - // mol fraction form: - ui += dvector(ispecies,id)*uTmp; - nTotal += dvector(ispecies,id); + uTmp += d_tempCorrCoeff[ispecies]*thetai; // temperature correction + uTmp += d_energyCorr[ispecies]; // energy correction + if (nPG > 0) ui += d_moleculeCorrCoeff[ispecies]*nTotalPG/double(nPG); // molecule correction + + if (rx_flag) nMolecules = dvector(ispecies,id); + else nMolecules = 1.0; + ui += nMolecules*uTmp; } } ui = ui - double(nTotal+1.5)*boltz*thetai; @@ -312,6 +359,7 @@ void FixEOStableRXKokkos::temperature_lookup(int id, double ui, doub double maxit = 100; double temp; double delta = 0.001; + double tolerance = 1.0e-10; int lo = d_table_const.lo(0); int hi = d_table_const.hi(0); @@ -337,7 +385,7 @@ void FixEOStableRXKokkos::temperature_lookup(int id, double ui, doub // Apply the Secant Method for(it=0; it::temperature_lookup(int id, double ui, doub break; } temp = t2 - f2*(t2-t1)/(f2-f1); - if(fabs(temp-t2) < 1e-6) break; + if(fabs(temp-t2) < tolerance) break; f1 = f2; t1 = t2; t2 = temp; diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index d4a5094ae0..91d73f1036 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -112,8 +112,8 @@ class FixEOStableRXKokkos : public FixEOStableRX { int update_table; void create_kokkos_tables(); - DAT::tdual_float_1d k_dHf; - typename AT::t_float_1d d_dHf; + DAT::tdual_float_1d k_dHf,k_energyCorr,k_tempCorrCoeff,k_moleculeCorrCoeff; + typename AT::t_float_1d d_dHf,d_energyCorr,d_tempCorrCoeff,d_moleculeCorrCoeff; typename AT::t_int_1d mask; typename AT::t_efloat_1d uCond,uMech,uChem,uCG,uCGnew,rho,dpdTheta,duChem; -- GitLab From f220b07625b7089b981fcaeff999bae3712b6a3a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 3 Jan 2017 10:36:55 -0700 Subject: [PATCH 035/337] Updating pair_exp6_rx_kokkos to USER-DPD changes --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 310 +++++++++++++++++------------ src/KOKKOS/pair_exp6_rx_kokkos.h | 30 ++- src/USER-DPD/pair_exp6_rx.h | 2 +- 3 files changed, 203 insertions(+), 139 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index ce3b547435..3ce6b78e57 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -41,6 +41,12 @@ using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + #define oneFluidApproxParameter (-1) #define isOneFluidApprox(_site) ( (_site) == oneFluidApproxParameter ) @@ -165,29 +171,29 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total); PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total); PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total); - PairExp6ParamData.fraction1 = typename AT::t_float_1d("PairExp6ParamData.fraction1" ,np_total); + PairExp6ParamData.mixWtSite1 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1" ,np_total); PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total); PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total); PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total); - PairExp6ParamData.fraction2 = typename AT::t_float_1d("PairExp6ParamData.fraction2" ,np_total); + PairExp6ParamData.mixWtSite2 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2" ,np_total); PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total); PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total); PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total); - PairExp6ParamData.fractionOld1 = typename AT::t_float_1d("PairExp6ParamData.fractionOld1",np_total); + PairExp6ParamData.mixWtSite1old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1old",np_total); PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total); PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); - PairExp6ParamData.fractionOld2 = typename AT::t_float_1d("PairExp6ParamData.fractionOld2",np_total); + PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); - Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); } k_error_flag.template modify(); k_error_flag.template sync(); if (k_error_flag.h_view() == 1) - error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); else if (k_error_flag.h_view() == 2) - error->all(FLERR,"Computed fraction less than -1.0e-10"); + error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); @@ -249,23 +255,23 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) template KOKKOS_INLINE_FUNCTION -void PairExp6rxKokkos::operator()(TagPairExp6rxgetParamsEXP6, const int &i) const { - getParamsEXP6 (i, PairExp6ParamData.epsilon1[i], +void PairExp6rxKokkos::operator()(TagPairExp6rxgetMixingWeights, const int &i) const { + getMixingWeights (i, PairExp6ParamData.epsilon1[i], PairExp6ParamData.alpha1[i], PairExp6ParamData.rm1[i], - PairExp6ParamData.fraction1[i], + PairExp6ParamData.mixWtSite1[i], PairExp6ParamData.epsilon2[i], PairExp6ParamData.alpha2[i], PairExp6ParamData.rm2[i], - PairExp6ParamData.fraction2[i], + PairExp6ParamData.mixWtSite2[i], PairExp6ParamData.epsilonOld1[i], PairExp6ParamData.alphaOld1[i], PairExp6ParamData.rmOld1[i], - PairExp6ParamData.fractionOld1[i], + PairExp6ParamData.mixWtSite1old[i], PairExp6ParamData.epsilonOld2[i], PairExp6ParamData.alphaOld2[i], PairExp6ParamData.rmOld2[i], - PairExp6ParamData.fractionOld2[i]); + PairExp6ParamData.mixWtSite2old[i]); } template @@ -300,10 +306,10 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::allocate() memory->create(cut,n+1,n+1,"pair:cut_lj"); } + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +template +void PairExp6rxKokkos::coeff(int narg, char **arg) +{ + PairExp6rx::coeff(narg,arg); + + if (scalingFlag == POLYNOMIAL) + for (int i = 0; i < 6; i++) { + s_coeffAlpha[i] = coeffAlpha[i]; + s_coeffEps[i] = coeffEps[i]; + s_coeffRm[i] = coeffRm[i]; + } +} + /* ---------------------------------------------------------------------- */ template @@ -793,7 +817,7 @@ void PairExp6rxKokkos::setup() template KOKKOS_INLINE_FUNCTION -void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm1, double &fraction1,double &epsilon2,double &alpha2,double &rm2,double &fraction2,double &epsilon1_old,double &alpha1_old,double &rm1_old, double &fraction1_old,double &epsilon2_old,double &alpha2_old,double &rm2_old,double &fraction2_old) const +void PairExp6rxKokkos::getMixingWeights(int id,double &epsilon1,double &alpha1,double &rm1, double &mixWtSite1,double &epsilon2,double &alpha2,double &rm2,double &mixWtSite2,double &epsilon1_old,double &alpha1_old,double &rm1_old, double &mixWtSite1old,double &epsilon2_old,double &alpha2_old,double &rm2_old,double &mixWtSite2old) const { int iparam, jparam; double rmi, rmj, rmij, rm3ij; @@ -801,11 +825,16 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double double alphai, alphaj, alphaij; double epsilon_old, rm3_old, alpha_old; double epsilon, rm3, alpha; - double fractionOFA, fractionOFA_old; - double nTotalOFA, nTotalOFA_old; - double nTotal, nTotal_old; double xMolei, xMolej, xMolei_old, xMolej_old; + double fractionOFAold, fractionOFA; + double fractionOld1, fraction1; + double fractionOld2, fraction2; + double nMoleculesOFAold, nMoleculesOFA; + double nMoleculesOld1, nMolecules1; + double nMoleculesOld2, nMolecules2; + double nTotal, nTotalold; + rm3 = 0.0; epsilon = 0.0; alpha = 0.0; @@ -813,32 +842,32 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double rm3_old = 0.0; alpha_old = 0.0; fractionOFA = 0.0; - fractionOFA_old = 0.0; - nTotalOFA = 0.0; - nTotalOFA_old = 0.0; + fractionOFAold = 0.0; + nMoleculesOFA = 0.0; + nMoleculesOFAold = 0.0; nTotal = 0.0; - nTotal_old = 0.0; + nTotalold = 0.0; // Compute the total number of molecules in the old and new CG particle as well as the total number of molecules in the fluid portion of the old and new CG particle for (int ispecies = 0; ispecies < nspecies; ispecies++){ nTotal += dvector(ispecies,id); - nTotal_old += dvector(ispecies+nspecies,id); + nTotalold += dvector(ispecies+nspecies,id); iparam = d_mol2param[ispecies]; if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue; - nTotalOFA_old += dvector(ispecies+nspecies,id); - nTotalOFA += dvector(ispecies,id); + nMoleculesOFAold += dvector(ispecies+nspecies,id); + nMoleculesOFA += dvector(ispecies,id); } } - if(nTotal < 1e-8 || nTotal_old < 1e-8) + if(nTotal < MY_EPSILON || nTotalold < MY_EPSILON) k_error_flag.d_view() = 1; // Compute the mole fraction of molecules within the fluid portion of the particle (One Fluid Approximation) - fractionOFA_old = nTotalOFA_old / nTotal_old; - fractionOFA = nTotalOFA / nTotal; + fractionOFAold = nMoleculesOFAold / nTotalold; + fractionOFA = nMoleculesOFA / nTotal; for (int ispecies = 0; ispecies < nspecies; ispecies++) { iparam = d_mol2param[ispecies]; @@ -854,8 +883,10 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double alpha1 = d_params[iparam].alpha; // Compute the mole fraction of Site1 - fraction1_old = dvector(ispecies+nspecies,id)/nTotal_old; - fraction1 = dvector(ispecies,id)/nTotal; + nMoleculesOld1 = dvector(ispecies+nspecies,id); + nMolecules1 = dvector(ispecies,id); + fractionOld1 = nMoleculesOld1/nTotalold; + fraction1 = nMolecules1/nTotal; } // If Site2 matches a pure species, then grab the parameters @@ -868,8 +899,9 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double alpha2 = d_params[iparam].alpha; // Compute the mole fraction of Site2 - fraction2_old = dvector(ispecies+nspecies,id)/nTotal_old; - fraction2 = dvector(ispecies,id)/nTotal; + nMoleculesOld2 = dvector(ispecies+nspecies,id); + nMolecules2 = dvector(ispecies,id); + fractionOld2 = dvector(ispecies+nspecies,id)/nTotalold; } // If Site1 or Site2 matches is a fluid, then compute the paramters @@ -878,8 +910,10 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double rmi = d_params[iparam].rm; epsiloni = d_params[iparam].epsilon; alphai = d_params[iparam].alpha; - xMolei = dvector(ispecies,id)/nTotalOFA; - xMolei_old = dvector(ispecies+nspecies,id)/nTotalOFA_old; + if(nMoleculesOFA::getParamsEXP6(int id,double &epsilon1,double rmj = d_params[jparam].rm; epsilonj = d_params[jparam].epsilon; alphaj = d_params[jparam].alpha; - xMolej = dvector(jspecies,id)/nTotalOFA; - xMolej_old = dvector(jspecies+nspecies,id)/nTotalOFA_old; + if(nMoleculesOFA 0.0){ + if(fractionOFAold > 0.0){ rm3_old += xMolei_old*xMolej_old*rm3ij; epsilon_old += xMolei_old*xMolej_old*rm3ij*epsilonij; alpha_old += xMolei_old*xMolej_old*rm3ij*epsilonij*alphaij; @@ -912,7 +948,7 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double if (isOneFluidApprox(isite1)){ rm1 = cbrt(rm3); - if(rm1 < 1e-16) { + if(rm1 < MY_EPSILON) { rm1 = 0.0; epsilon1 = 0.0; alpha1 = 0.0; @@ -920,11 +956,11 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double epsilon1 = epsilon / rm3; alpha1 = alpha / epsilon1 / rm3; } - + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); fraction1 = fractionOFA; rm1_old = cbrt(rm3_old); - if(rm1_old < 1e-16) { + if(rm1_old < MY_EPSILON) { rm1_old = 0.0; epsilon1_old = 0.0; alpha1_old = 0.0; @@ -932,42 +968,21 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double epsilon1_old = epsilon_old / rm3_old; alpha1_old = alpha_old / epsilon1_old / rm3_old; } - fraction1_old = fractionOFA_old; - - // Fuchslin-Like Exp-6 Scaling - double powfuch = 0.0; - if(exponentEpsilon < 0.0){ - powfuch = pow(nTotalOFA,-exponentEpsilon); - if(powfuch<1e-15) epsilon1 = 0.0; - else epsilon1 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-exponentEpsilon); - if(powfuch<1e-15) epsilon1_old = 0.0; - else epsilon1_old *= 1.0/powfuch; - - } else { - epsilon1 *= pow(nTotalOFA,exponentEpsilon); - epsilon1_old *= pow(nTotalOFA_old,exponentEpsilon); - } - - if(exponentR < 0.0){ - powfuch = pow(nTotalOFA,-exponentR); - if(powfuch<1e-15) rm1 = 0.0; - else rm1 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-exponentR); - if(powfuch<1e-15) rm1_old = 0.0; - else rm1_old *= 1.0/powfuch; - - } else { - rm1 *= pow(nTotalOFA,exponentR); - rm1_old *= pow(nTotalOFA_old,exponentR); + nMoleculesOld1 = 1.0-(nTotalold-nMoleculesOFAold); + fractionOld1 = fractionOFAold; + + if(scalingFlag == EXPONENT){ + exponentScaling(nMoleculesOFA,epsilon1,rm1); + exponentScaling(nMoleculesOFAold,epsilon1_old,rm1_old); + } else if(scalingFlag == POLYNOMIAL){ + polynomialScaling(nMoleculesOFA,alpha1,epsilon1,rm1); + polynomialScaling(nMoleculesOFAold,alpha1_old,epsilon1_old,rm1_old); } } if (isOneFluidApprox(isite2)){ rm2 = cbrt(rm3); - if(rm2 < 1e-16) { + if(rm2 < MY_EPSILON) { rm2 = 0.0; epsilon2 = 0.0; alpha2 = 0.0; @@ -975,10 +990,11 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double epsilon2 = epsilon / rm3; alpha2 = alpha / epsilon2 / rm3; } + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); fraction2 = fractionOFA; rm2_old = cbrt(rm3_old); - if(rm2_old < 1e-16) { + if(rm2_old < MY_EPSILON) { rm2_old = 0.0; epsilon2_old = 0.0; alpha2_old = 0.0; @@ -986,68 +1002,104 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double epsilon2_old = epsilon_old / rm3_old; alpha2_old = alpha_old / epsilon2_old / rm3_old; } - fraction2_old = fractionOFA_old; - - // Fuchslin-Like Exp-6 Scaling - double powfuch = 0.0; - if(exponentEpsilon < 0.0){ - powfuch = pow(nTotalOFA,-exponentEpsilon); - if(powfuch<1e-15) epsilon2 = 0.0; - else epsilon2 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-exponentEpsilon); - if(powfuch<1e-15) epsilon2_old = 0.0; - else epsilon2_old *= 1.0/powfuch; - - } else { - epsilon2 *= pow(nTotalOFA,exponentEpsilon); - epsilon2_old *= pow(nTotalOFA_old,exponentEpsilon); - } - - if(exponentR < 0.0){ - powfuch = pow(nTotalOFA,-exponentR); - if(powfuch<1e-15) rm2 = 0.0; - else rm2 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-exponentR); - if(powfuch<1e-15) rm2_old = 0.0; - else rm2_old *= 1.0/powfuch; - - } else { - rm2 *= pow(nTotalOFA,exponentR); - rm2_old *= pow(nTotalOFA_old,exponentR); + nMoleculesOld2 = 1.0-(nTotalold-nMoleculesOFAold); + fractionOld2 = fractionOFAold; + + if(scalingFlag == EXPONENT){ + exponentScaling(nMoleculesOFA,epsilon2,rm2); + exponentScaling(nMoleculesOFAold,epsilon2_old,rm2_old); + } else if(scalingFlag == POLYNOMIAL){ + polynomialScaling(nMoleculesOFA,alpha2,epsilon2,rm2); + polynomialScaling(nMoleculesOFAold,alpha2_old,epsilon2_old,rm2_old); } } // Check that no fractions are less than zero - if(fraction1 < 0.0){ - if(fraction1 < -1.0e-10){ + if(fraction1 < 0.0 || nMolecules1 < 0.0){ + if(fraction1 < -MY_EPSILON || nMolecules1 < -MY_EPSILON){ k_error_flag.d_view() = 2; } + nMolecules1 = 0.0; fraction1 = 0.0; } - if(fraction2 < 0.0){ - if(fraction2 < -1.0e-10){ + if(fraction2 < 0.0 || nMolecules2 < 0.0){ + if(fraction2 < -MY_EPSILON || nMolecules2 < -MY_EPSILON){ k_error_flag.d_view() = 2; } + nMolecules2 = 0.0; fraction2 = 0.0; } - if(fraction1_old < 0.0){ - if(fraction1_old < -1.0e-10){ + if(fractionOld1 < 0.0 || nMoleculesOld1 < 0.0){ + if(fractionOld1 < -MY_EPSILON || nMoleculesOld1 < -MY_EPSILON){ k_error_flag.d_view() = 2; } - fraction1_old = 0.0; + nMoleculesOld1 = 0.0; + fractionOld1 = 0.0; } - if(fraction2_old < 0.0){ - if(fraction2_old < -1.0e-10){ + if(fractionOld2 < 0.0 || nMoleculesOld2 < 0.0){ + if(fractionOld2 < -MY_EPSILON || nMoleculesOld2 < -MY_EPSILON){ k_error_flag.d_view() = 2; } - fraction2_old = 0.0; + nMoleculesOld2 = 0.0; + fractionOld2 = 0.0; + } + + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; } } /* ---------------------------------------------------------------------- */ +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::exponentScaling(double phi, double &epsilon, double &rm) const +{ + double powfuch; + + if(exponentEpsilon < 0.0){ + powfuch = pow(phi,-exponentEpsilon); + if(powfuch +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::polynomialScaling(double phi, double &alpha, double &epsilon, double &rm) const +{ + double phi2 = phi*phi; + double phi3 = phi2*phi; + double phi4 = phi2*phi2; + double phi5 = phi2*phi3; + + alpha = (s_coeffAlpha[0]*phi5 + s_coeffAlpha[1]*phi4 + s_coeffAlpha[2]*phi3 + s_coeffAlpha[3]*phi2 + s_coeffAlpha[4]*phi + s_coeffAlpha[5]); + epsilon *= (s_coeffEps[0]*phi5 + s_coeffEps[1]*phi4 + s_coeffEps[2]*phi3 + s_coeffEps[3]*phi2 + s_coeffEps[4]*phi + s_coeffEps[5]); + rm *= (s_coeffEps[0]*phi5 + s_coeffEps[1]*phi4 + s_coeffEps[2]*phi3 + s_coeffEps[3]*phi2 + s_coeffEps[4]*phi + s_coeffEps[5]); +} + +/* ---------------------------------------------------------------------- */ + template KOKKOS_INLINE_FUNCTION double PairExp6rxKokkos::func_rin(const double &alpha) const diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 7dfe20fc22..488c9d0039 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -38,18 +38,21 @@ struct PairExp6ParamDataTypeKokkos typedef ArrayTypes AT; int n; - typename AT::t_float_1d epsilon1, alpha1, rm1, fraction1, - epsilon2, alpha2, rm2, fraction2, - epsilonOld1, alphaOld1, rmOld1, fractionOld1, - epsilonOld2, alphaOld2, rmOld2, fractionOld2; + typename AT::t_float_1d epsilon1, alpha1, rm1, mixWtSite1, + epsilon2, alpha2, rm2, mixWtSite2, + epsilonOld1, alphaOld1, rmOld1, mixWtSite1old, + epsilonOld2, alphaOld2, rmOld2, mixWtSite2old; // Default constructor -- nullify everything. PairExp6ParamDataTypeKokkos(void) - : n(0) + : n(0), epsilon1(NULL), alpha1(NULL), rm1(NULL), mixWtSite1(NULL), + epsilon2(NULL), alpha2(NULL), rm2(NULL), mixWtSite2(NULL), + epsilonOld1(NULL), alphaOld1(NULL), rmOld1(NULL), mixWtSite1old(NULL), + epsilonOld2(NULL), alphaOld2(NULL), rmOld2(NULL), mixWtSite2old(NULL) {} }; -struct TagPairExp6rxgetParamsEXP6{}; +struct TagPairExp6rxgetMixingWeights{}; template struct TagPairExp6rxCompute{}; @@ -64,10 +67,11 @@ class PairExp6rxKokkos : public PairExp6rx { PairExp6rxKokkos(class LAMMPS *); virtual ~PairExp6rxKokkos(); void compute(int, int); + void coeff(int, char **); void init_style(); KOKKOS_INLINE_FUNCTION - void operator()(TagPairExp6rxgetParamsEXP6, const int&) const; + void operator()(TagPairExp6rxgetMixingWeights, const int&) const; template KOKKOS_INLINE_FUNCTION @@ -127,7 +131,15 @@ class PairExp6rxKokkos : public PairExp6rx { void setup(); KOKKOS_INLINE_FUNCTION - void getParamsEXP6(int, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &) const; + void getMixingWeights(int, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &) const; + + KOKKOS_INLINE_FUNCTION + void exponentScaling(double, double &, double &) const; + + KOKKOS_INLINE_FUNCTION + void polynomialScaling(double, double &, double &, double &) const; + + double s_coeffAlpha[6],s_coeffEps[6],s_coeffRm[6]; KOKKOS_INLINE_FUNCTION double func_rin(const double &) const; @@ -196,7 +208,7 @@ E: Potential file has duplicate entry. Self-explanatory -E: The number of molecules in CG particle is less than 1e-8. +E: The number of molecules in CG particle is less than 10*DBL_EPSILON. Self-explanatory. Check the species concentrations have been properly set and check the reaction kinetic solver parameters in fix rx to more for diff --git a/src/USER-DPD/pair_exp6_rx.h b/src/USER-DPD/pair_exp6_rx.h index a7531da318..31d4ffb20b 100644 --- a/src/USER-DPD/pair_exp6_rx.h +++ b/src/USER-DPD/pair_exp6_rx.h @@ -30,7 +30,7 @@ class PairExp6rx : public Pair { virtual ~PairExp6rx(); virtual void compute(int, int); void settings(int, char **); - void coeff(int, char **); + virtual void coeff(int, char **); double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); -- GitLab From ccaa0506cb93e9f884ebc22b32575feda7e99199 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 22 Dec 2016 07:55:15 -0700 Subject: [PATCH 036/337] LAMMPS_LAMBDA from ibaned/lammps@7559bc9 --- src/KOKKOS/kokkos_type.h | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index c1176122a7..cc096058ec 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -920,4 +920,10 @@ void memset_kokkos (ViewType &view) { #define ISFINITE(x) std::isfinite(x) #endif +#ifdef KOKKOS_HAVE_CUDA +#define LAMMPS_LAMBDA [=] __device__ +#else +#define LAMMPS_LAMBDA [=] +#endif + #endif -- GitLab From 66cdd3a708b911663cc45e7d6117f09d39784123 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 22 Dec 2016 08:01:46 -0700 Subject: [PATCH 037/337] draft fix_dpd_energy_kokkos.h --- src/KOKKOS/fix_dpd_energy_kokkos.h | 44 ++++++++++++++++++++++++++++++ 1 file changed, 44 insertions(+) create mode 100644 src/KOKKOS/fix_dpd_energy_kokkos.h diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h new file mode 100644 index 0000000000..399cf91334 --- /dev/null +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -0,0 +1,44 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(dpd/energy/kk,FixDPDenergyKokkos) +FixStyle(dpd/energy/kk/device,FixDPDenergyKokkos) +FixStyle(dpd/energy/kk/host,FixDPDenergyKokkos) + +#else + +#ifndef LMP_FIX_DPDE_H +#define LMP_FIX_DPDE_H + +#include "fix_dpd_energy.h" + +namespace LAMMPS_NS { + +class FixDPDenergyKokkos : public FixDPDEnergy { + public: + FixDPDenergyKokkos(class LAMMPS *, int, char **); + virtual ~FixDPDenergyKokkos() {} + virtual void initial_integrate(int); + virtual void final_integrate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ -- GitLab From 53e07996c6929f422568b5473a77cbcaea799c1e Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 22 Dec 2016 08:07:48 -0700 Subject: [PATCH 038/337] save draft of fix_dpd_energy_kokkos.cpp --- src/KOKKOS/fix_dpd_energy_kokkos.cpp | 77 ++++++++++++++++++++++++++++ 1 file changed, 77 insertions(+) create mode 100644 src/KOKKOS/fix_dpd_energy_kokkos.cpp diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp new file mode 100644 index 0000000000..ea93c28b01 --- /dev/null +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -0,0 +1,77 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_dpd_energy_kokkos.h" +#include "atom_kokkos.h" +#include "force.h" +#include "update.h" +#include "respa.h" +#include "modify.h" +#include "error.h" +#include "pair_dpd_fdt_energy.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixDPDenergyKokkos::FixDPDenergyKokkos(LAMMPS *lmp, int narg, char **arg) : + FixDPDenergy(lmp, narg, arg) +{ + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; +} + +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +void FixDPDenergyKokkos::initial_integrate(int vflag) +{ + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + t_efloat_1d uCond = atomKK + double *uCond = atom->uCond; + double *uMech = atom->uMech; + double *duCond = pairDPDE->duCond; + double *duMech = pairDPDE->duMech; + + for (int i = 0; i < nlocal; i++){ + uCond[i] += 0.5*update->dt*duCond[i]; + uMech[i] += 0.5*update->dt*duMech[i]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixDPDenergyKokkos::final_integrate() +{ + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double *uCond = atom->uCond; + double *uMech = atom->uMech; + double *duCond = pairDPDE->duCond; + double *duMech = pairDPDE->duMech; + + for (int i = 0; i < nlocal; i++){ + uCond[i] += 0.5*update->dt*duCond[i]; + uMech[i] += 0.5*update->dt*duMech[i]; + } +} -- GitLab From 04e2f170a33c2162f841b8a21403d95048b86371 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 22 Dec 2016 09:28:25 -0700 Subject: [PATCH 039/337] first draft fix_dpd_energy_kokkos had to make k_duCond and k_duMech in pair_dpd_fdt_energy_kokkos public so they could be accessed and sync'ed --- src/KOKKOS/fix_dpd_energy_kokkos.cpp | 64 +++++++++++++++---------- src/KOKKOS/fix_dpd_energy_kokkos.h | 10 ++++ src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 3 +- 3 files changed, 50 insertions(+), 27 deletions(-) diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp index ea93c28b01..38671d66ab 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -20,14 +20,14 @@ #include "respa.h" #include "modify.h" #include "error.h" -#include "pair_dpd_fdt_energy.h" using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixDPDenergyKokkos::FixDPDenergyKokkos(LAMMPS *lmp, int narg, char **arg) : +template +FixDPDenergyKokkos::FixDPDenergyKokkos(LAMMPS *lmp, int narg, char **arg) : FixDPDenergy(lmp, narg, arg) { kokkosable = 1; @@ -35,43 +35,55 @@ FixDPDenergyKokkos::FixDPDenergyKokkos(LAMMPS *lmp, int narg, char **arg) : execution_space = ExecutionSpaceFromDevice::space; datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; + pairDPDEKK = dynamic_cast(pairDPDE); + if (!pairDPDEKK) + error->all(FLERR,"Must use pair_style dpd/fdt/energy/kk with fix dpd/energy/kk"); } -/* ---------------------------------------------------------------------- - allow for both per-type and per-atom mass -------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- */ -void FixDPDenergyKokkos::initial_integrate(int vflag) +template +void FixDPDenergyKokkos::take_half_step() { int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; - t_efloat_1d uCond = atomKK - double *uCond = atom->uCond; - double *uMech = atom->uMech; - double *duCond = pairDPDE->duCond; - double *duMech = pairDPDE->duMech; + atomKK->sync(execution_space, UCOND_MASK); + t_efloat_1d uCond = atomKK->k_uCond.view(); + atomKK->sync(execution_space, UMECH_MASK); + t_efloat_1d uMech = atomKK->k_uMech.view(); + + pairDPDEKK->k_duCond.sync(); + t_efloat_1d_const duCond = pairDPDEKK->k_duCond.view(); + pairDPDEKK->k_duMech.sync(); + t_efloat_1d_const duMech = pairDPDEKK->k_duMech.view(); + + auto dt = update->dt; + + Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { + uCond(i) += 0.5*dt*duCond(i); + uMech(i) += 0.5*dt*duMech(i); + }); - for (int i = 0; i < nlocal; i++){ - uCond[i] += 0.5*update->dt*duCond[i]; - uMech[i] += 0.5*update->dt*duMech[i]; - } + atomKK->modified(execution_space, UCOND_MASK); + atomKK->modified(execution_space, UMECH_MASK); + //should not be needed once everything is Kokkos + atomKK->sync(ExecutionSpaceFromDevice, UCOND_MASK); + atomKK->sync(ExecutionSpaceFromDevice, UMECH_MASK); } /* ---------------------------------------------------------------------- */ -void FixDPDenergyKokkos::final_integrate() +template +void FixDPDenergyKokkos::initial_integrate(int) { - int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; + take_half_step(); +} - double *uCond = atom->uCond; - double *uMech = atom->uMech; - double *duCond = pairDPDE->duCond; - double *duMech = pairDPDE->duMech; +/* ---------------------------------------------------------------------- */ - for (int i = 0; i < nlocal; i++){ - uCond[i] += 0.5*update->dt*duCond[i]; - uMech[i] += 0.5*update->dt*duMech[i]; - } +template +void FixDPDenergyKokkos::final_integrate() +{ + take_half_step(); } diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h index 399cf91334..e5ae2b0127 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.h +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -23,15 +23,21 @@ FixStyle(dpd/energy/kk/host,FixDPDenergyKokkos) #define LMP_FIX_DPDE_H #include "fix_dpd_energy.h" +#include "pair_dpd_dft_energy_kokkos.h" namespace LAMMPS_NS { +template class FixDPDenergyKokkos : public FixDPDEnergy { public: FixDPDenergyKokkos(class LAMMPS *, int, char **); virtual ~FixDPDenergyKokkos() {} virtual void initial_integrate(int); virtual void final_integrate(); + + protected: + void take_half_step(); + PairDPDfdtEnergyKokkos* pairDPDEKK; }; } @@ -41,4 +47,8 @@ class FixDPDenergyKokkos : public FixDPDEnergy { /* ERROR/WARNING messages: +E: Must use pair_style dpd/fdt/energy/kk with fix dpd/energy/kk + +Self-explanatory. + */ diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 8e7d01de2a..41360091bc 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -84,6 +84,8 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { F_FLOAT cut,a0,sigma,kappa; }; + DAT::tdual_efloat_1d k_duCond,k_duMech; + protected: int eflag,vflag; int nlocal,neighflag; @@ -110,7 +112,6 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { typename ArrayTypes::t_float_1d_randomread mass; double *rmass; typename AT::t_efloat_1d dpdTheta; - DAT::tdual_efloat_1d k_duCond,k_duMech; typename AT::t_efloat_1d d_duCond,d_duMech; HAT::t_efloat_1d h_duCond,h_duMech; -- GitLab From 89795b3653ea6270b90911cf30b3777312af5828 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 22 Dec 2016 10:18:30 -0700 Subject: [PATCH 040/337] got fix_dpd_energy_kokkos to compile --- src/KOKKOS/Install.sh | 2 ++ src/KOKKOS/fix_dpd_energy_kokkos.cpp | 26 ++++++++++++++++++-------- src/KOKKOS/fix_dpd_energy_kokkos.h | 8 ++++---- 3 files changed, 24 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 17e9f93c9d..96ec348b30 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -99,6 +99,8 @@ action fix_setforce_kokkos.cpp action fix_setforce_kokkos.h action fix_wall_reflect_kokkos.cpp action fix_wall_reflect_kokkos.h +action fix_dpd_energy_kokkos.cpp fix_dpd_energy.cpp +action fix_dpd_energy_kokkos.h fix_dpd_energy.h action gridcomm_kokkos.cpp gridcomm.cpp action gridcomm_kokkos.h gridcomm.h action improper_harmonic_kokkos.cpp improper_harmonic.cpp diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp index 38671d66ab..6ab0b215b4 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -14,6 +14,7 @@ #include #include #include "fix_dpd_energy_kokkos.h" +#include "atom_masks.h" #include "atom_kokkos.h" #include "force.h" #include "update.h" @@ -48,15 +49,17 @@ void FixDPDenergyKokkos::take_half_step() int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; + using AT = ArrayTypes; + atomKK->sync(execution_space, UCOND_MASK); - t_efloat_1d uCond = atomKK->k_uCond.view(); + typename AT::t_efloat_1d uCond = atomKK->k_uCond.view(); atomKK->sync(execution_space, UMECH_MASK); - t_efloat_1d uMech = atomKK->k_uMech.view(); + typename AT::t_efloat_1d uMech = atomKK->k_uMech.view(); - pairDPDEKK->k_duCond.sync(); - t_efloat_1d_const duCond = pairDPDEKK->k_duCond.view(); - pairDPDEKK->k_duMech.sync(); - t_efloat_1d_const duMech = pairDPDEKK->k_duMech.view(); + pairDPDEKK->k_duCond.template sync(); + typename AT::t_efloat_1d_const duCond = pairDPDEKK->k_duCond.template view(); + pairDPDEKK->k_duMech.template sync(); + typename AT::t_efloat_1d_const duMech = pairDPDEKK->k_duMech.template view(); auto dt = update->dt; @@ -68,8 +71,8 @@ void FixDPDenergyKokkos::take_half_step() atomKK->modified(execution_space, UCOND_MASK); atomKK->modified(execution_space, UMECH_MASK); //should not be needed once everything is Kokkos - atomKK->sync(ExecutionSpaceFromDevice, UCOND_MASK); - atomKK->sync(ExecutionSpaceFromDevice, UMECH_MASK); + atomKK->sync(ExecutionSpaceFromDevice::space, UCOND_MASK); + atomKK->sync(ExecutionSpaceFromDevice::space, UMECH_MASK); } /* ---------------------------------------------------------------------- */ @@ -87,3 +90,10 @@ void FixDPDenergyKokkos::final_integrate() { take_half_step(); } + +namespace LAMMPS_NS { +template class FixDPDenergyKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class FixDPDenergyKokkos; +#endif +} diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h index e5ae2b0127..0c43ecf422 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.h +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -19,16 +19,16 @@ FixStyle(dpd/energy/kk/host,FixDPDenergyKokkos) #else -#ifndef LMP_FIX_DPDE_H -#define LMP_FIX_DPDE_H +#ifndef LMP_FIX_DPDE_KOKKOS_H +#define LMP_FIX_DPDE_KOKKOS_H #include "fix_dpd_energy.h" -#include "pair_dpd_dft_energy_kokkos.h" +#include "pair_dpd_fdt_energy_kokkos.h" namespace LAMMPS_NS { template -class FixDPDenergyKokkos : public FixDPDEnergy { +class FixDPDenergyKokkos : public FixDPDenergy { public: FixDPDenergyKokkos(class LAMMPS *, int, char **); virtual ~FixDPDenergyKokkos() {} -- GitLab From e632f8597ac7a5229d51e8f12bfbd776f9369aee Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 3 Jan 2017 09:04:10 -0700 Subject: [PATCH 041/337] fix warning about enum comparisons --- src/KOKKOS/pair_table_kokkos.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index 4d3a9ec106..e768c97164 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -31,7 +31,7 @@ namespace LAMMPS_NS { template struct S_TableCompute { - enum {TabStyle = TABSTYLE}; + static constexpr int TabStyle = TABSTYLE; }; template -- GitLab From dae132c77099b2b5a895b3c08ee7df7bd11a74d4 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 3 Jan 2017 10:53:10 -0700 Subject: [PATCH 042/337] place newline at end of file --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 133d366fbc..4f04da2f3b 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -682,4 +682,4 @@ template class PairDPDfdtEnergyKokkos; #ifdef KOKKOS_HAVE_CUDA template class PairDPDfdtEnergyKokkos; #endif -} \ No newline at end of file +} -- GitLab From e3ebd8e7f1793caa1b7f686f6d7ae9a671be25ac Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 3 Jan 2017 09:15:30 -0700 Subject: [PATCH 043/337] remove syncs that shouldn't be needed --- src/KOKKOS/fix_dpd_energy_kokkos.cpp | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp index 6ab0b215b4..e6878afed4 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -70,9 +70,6 @@ void FixDPDenergyKokkos::take_half_step() atomKK->modified(execution_space, UCOND_MASK); atomKK->modified(execution_space, UMECH_MASK); - //should not be needed once everything is Kokkos - atomKK->sync(ExecutionSpaceFromDevice::space, UCOND_MASK); - atomKK->sync(ExecutionSpaceFromDevice::space, UMECH_MASK); } /* ---------------------------------------------------------------------- */ -- GitLab From 6d7607a6ade5299b021190373add4a1d50765aaa Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 3 Jan 2017 11:13:46 -0700 Subject: [PATCH 044/337] member function containing lambdas must be public --- src/KOKKOS/fix_dpd_energy_kokkos.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h index 0c43ecf422..ebf3a796fe 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.h +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -35,8 +35,8 @@ class FixDPDenergyKokkos : public FixDPDenergy { virtual void initial_integrate(int); virtual void final_integrate(); - protected: void take_half_step(); + protected: PairDPDfdtEnergyKokkos* pairDPDEKK; }; -- GitLab From ae0e882cde4c74c5cae0af09fa5fd46c783fad24 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 3 Jan 2017 11:51:28 -0700 Subject: [PATCH 045/337] Updating pair_multi_lucy_rx_kokkos to USER-DPD changes --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 111 ++++++++++++++++------- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 8 +- 2 files changed, 82 insertions(+), 37 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 1dc8ccbae9..7cff630cb0 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -45,6 +45,12 @@ enum{NONE,RLINEAR,RSQ}; #define MAXLINE 1024 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + #define oneFluidParameter (-1) #define isOneFluid(_site) ( (_site) == oneFluidParameter ) @@ -187,12 +193,12 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in { const int ntotal = nlocal + nghost; - d_fractionOld1 = typename AT::t_float_1d("PairMultiLucyRX::fractionOld1",ntotal); - d_fractionOld2 = typename AT::t_float_1d("PairMultiLucyRX::fractionOld2",ntotal); - d_fraction1 = typename AT::t_float_1d("PairMultiLucyRX::fraction1",ntotal); - d_fraction2 = typename AT::t_float_1d("PairMultiLucyRX::fraction2",ntotal); + d_mixWtSite1old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1old",ntotal); + d_mixWtSite2old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2old",ntotal); + d_mixWtSite1 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1",ntotal); + d_mixWtSite2 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2",ntotal); - Kokkos::parallel_for(Kokkos::RangePolicy(0,ntotal),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,ntotal),*this); } const int inum = list->inum; @@ -259,8 +265,8 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in template KOKKOS_INLINE_FUNCTION -void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXgetParams, const int &i) const { - getParams(i, d_fractionOld1[i], d_fractionOld2[i], d_fraction1[i], d_fraction2[i]); +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXgetMixingWeights, const int &i) const { + getMixingWeights(i, d_mixWtSite1old[i], d_mixWtSite2old[i], d_mixWtSite1[i], d_mixWtSite2[i]); } template @@ -275,9 +281,9 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXComputeLoca template KOKKOS_INLINE_FUNCTION -void PairMultiLucyRXKokkos::getParams(int id, double &fractionOld1, double &fractionOld2, double &fraction1, double &fraction2) const +void PairMultiLucyRXKokkos::getMixingWeights(int id, double &mixWtSite1old, double &mixWtSite2old, double &mixWtSite1, double &mixWtSite2) const { - double fractionOld, fraction; + double fractionOFAold, fractionOFA; + double fractionOld1, fraction1; + double fractionOld2, fraction2; + double nMoleculesOFAold, nMoleculesOFA; + double nMoleculesOld1, nMolecules1; + double nMoleculesOld2, nMolecules2; double nTotal, nTotalOld; @@ -579,32 +590,56 @@ void PairMultiLucyRXKokkos::getParams(int id, double &fractionOld1, } if (isOneFluid(isite1) == false){ - fractionOld1 = dvector(isite1+nspecies,id)/nTotalOld; - fraction1 = dvector(isite1,id)/nTotal; + nMoleculesOld1 = dvector(isite1+nspecies,id); + nMolecules1 = dvector(isite1,id); + fractionOld1 = nMoleculesOld1/nTotalOld; + fraction1 = nMolecules1/nTotal; } if (isOneFluid(isite2) == false){ - fractionOld2 = dvector(isite2+nspecies,id)/nTotalOld; - fraction2 = dvector(isite2,id)/nTotal; + nMoleculesOld2 = dvector(isite2+nspecies,id); + nMolecules2 = dvector(isite2,id); + fractionOld2 = nMoleculesOld2/nTotalOld; + fraction2 = nMolecules2/nTotal; } if (isOneFluid(isite1) || isOneFluid(isite2)){ - fractionOld = 0.0; - fraction = 0.0; + nMoleculesOFAold = 0.0; + nMoleculesOFA = 0.0; + fractionOFAold = 0.0; + fractionOFA = 0.0; for (int ispecies = 0; ispecies < nspecies; ispecies++){ if (isite1 == ispecies || isite2 == ispecies) continue; - fractionOld += dvector(ispecies+nspecies,id) / nTotalOld; - fraction += dvector(ispecies,id) / nTotal; + nMoleculesOFAold += dvector(ispecies+nspecies,id); + nMoleculesOFA += dvector(ispecies,id); + fractionOFAold += dvector(ispecies+nspecies,id) / nTotalOld; + fractionOFA += dvector(ispecies,id) / nTotal; } if (isOneFluid(isite1)){ - fractionOld1 = fractionOld; - fraction1 = fraction; + nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); + fractionOld1 = fractionOFAold; + fraction1 = fractionOFA; } if (isOneFluid(isite2)){ - fractionOld2 = fractionOld; - fraction2 = fraction; + nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); + fractionOld2 = fractionOFAold; + fraction2 = fractionOFA; } } + + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } } /* ---------------------------------------------------------------------- */ @@ -897,6 +932,16 @@ void PairMultiLucyRXKokkos::settings(int narg, char **arg) tablength = force->inumeric(FLERR,arg[1]); if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries"); + // optional keywords + + int iarg = 2; + while (iarg < narg) { + if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; + else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; + else error->all(FLERR,"Illegal pair_style command"); + iarg++; + } + // delete old tables, since cannot just change settings for (int m = 0; m < ntables; m++) free_table(&tables[m]); diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index a6622ac4ec..1e84e3efd8 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -32,7 +32,7 @@ namespace LAMMPS_NS { struct TagPairMultiLucyRXPackForwardComm{}; struct TagPairMultiLucyRXUnpackForwardComm{}; -struct TagPairMultiLucyRXgetParams{}; +struct TagPairMultiLucyRXgetMixingWeights{}; template struct TagPairMultiLucyRXCompute{}; @@ -75,7 +75,7 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { void operator()(TagPairMultiLucyRXUnpackForwardComm, const int&) const; KOKKOS_INLINE_FUNCTION - void operator()(TagPairMultiLucyRXgetParams, const int&) const; + void operator()(TagPairMultiLucyRXgetMixingWeights, const int&) const; template KOKKOS_INLINE_FUNCTION @@ -154,9 +154,9 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { void create_kokkos_tables(); KOKKOS_INLINE_FUNCTION - void getParams(int, double &, double &, double &, double &) const; + void getMixingWeights(int, double &, double &, double &, double &) const; - typename AT::t_float_1d d_fractionOld1,d_fractionOld2,d_fraction1,d_fraction2; + typename AT::t_float_1d d_mixWtSite1old,d_mixWtSite2old,d_mixWtSite1,d_mixWtSite2; typename AT::t_x_array_randomread x; typename AT::t_f_array f; -- GitLab From a4271ae8c5c2367cfc33f08b4994849a0cccd40b Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Wed, 4 Jan 2017 15:13:46 -0500 Subject: [PATCH 046/337] Added a Makefile for AFRL Thunder. --- src/MAKE/MACHINES/Makefile.afrl_thunder | 116 ++++++++++++++++++++++++ 1 file changed, 116 insertions(+) create mode 100644 src/MAKE/MACHINES/Makefile.afrl_thunder diff --git a/src/MAKE/MACHINES/Makefile.afrl_thunder b/src/MAKE/MACHINES/Makefile.afrl_thunder new file mode 100644 index 0000000000..ceeec48870 --- /dev/null +++ b/src/MAKE/MACHINES/Makefile.afrl_thunder @@ -0,0 +1,116 @@ +# mpi = MPI with its default compiler + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +CC = mpicxx +CCFLAGS = -g -O3 -Wall -Wextra -frounding-math -fsignaling-nans -march=native +SHFLAGS = -shared -MD -mcmodel=medium -fpic -fPIC +DEPFLAGS = -M + +LINK = mpicxx +LINKFLAGS = -g -O +LIB = +SIZE = size + +ARCHIVE = ar +ARFLAGS = -rc +SHLIBFLAGS = -shared + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 2.2 (step 4) of manual + +LMP_INC = -DLAMMPS_GZIP +#LMP_INC += -DLAMMPS_JPEG +LMP_INC += -DLAMMPS_MEMALIGN=64 + +# MPI library +# see discussion in Section 2.2 (step 5) of manual +# MPI wrapper compiler/linker can provide this info +# can point to dummy MPI library in src/STUBS as in Makefile.serial +# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + +MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 +MPI_PATH = +MPI_LIB = + +# FFT library +# see discussion in Section 2.2 (step 6) of manual +# can be left blank to use provided KISS FFT library +# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +FFT_INC = +FFT_PATH = +FFT_LIB = + +# JPEG and/or PNG library +# see discussion in Section 2.2 (step 7) of manual +# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC +# INC = path(s) for jpeglib.h and/or png.h +# PATH = path(s) for JPEG library and/or PNG library +# LIB = name(s) of JPEG library and/or PNG library + +JPG_INC = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +include Makefile.package.settings +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) + $(SIZE) $(EXE) + +# Library targets + +lib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) + +shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + +# Compilation rules + +%.o:%.cpp + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend -- GitLab From 8503ac22a859abb2617b5fe9bab2e5db6ec0803f Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Thu, 5 Jan 2017 13:58:11 -0500 Subject: [PATCH 047/337] Fixed error->all instead of error->one bug in USER-DPD/fix_shardlow.cpp. During dynamic load balancing, the subdomains will not be uniform so the bbox size test in USER-DPD/fix_shardlow.cpp may only be called by one rank. Using error->one allows any rank to stop the simulation in this scenario. Added rcut and bbox information to help in diagnostics. --- src/USER-DPD/fix_shardlow.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 541f4ba3c3..108b82a5b6 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -445,7 +445,12 @@ void FixShardlow::initial_integrate(int vflag) error->all(FLERR,"Fix shardlow does not yet support triclinic geometries"); if(rcut >= bbx || rcut >= bby || rcut>= bbz ) - error->all(FLERR,"Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either reduce the number of processors requested, or change the cutoff/skin\n"); + { + char fmt[] = {"Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either reduce the number of processors requested, or change the cutoff/skin: rcut= %e bbx= %e bby= %e bbz= %e\n"}; + char *msg = (char *) malloc(sizeof(fmt) + 4*15); + sprintf(msg, fmt, rcut, bbx, bby, bbz); + error->one(FLERR, msg); + } // Allocate memory for v_t0 to hold the initial velocities for the ghosts v_t0 = (double (*)[3]) memory->smalloc(sizeof(double)*3*nghost, "FixShardlow:v_t0"); -- GitLab From 332372dec2caab9d6f8fdcf3c87d3d6b37466999 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Thu, 5 Jan 2017 14:03:16 -0500 Subject: [PATCH 048/337] Renamed Makefile.afrl_thunder to Makefile.icex to be more general. --- src/MAKE/MACHINES/{Makefile.afrl_thunder => Makefile.icex} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename src/MAKE/MACHINES/{Makefile.afrl_thunder => Makefile.icex} (100%) diff --git a/src/MAKE/MACHINES/Makefile.afrl_thunder b/src/MAKE/MACHINES/Makefile.icex similarity index 100% rename from src/MAKE/MACHINES/Makefile.afrl_thunder rename to src/MAKE/MACHINES/Makefile.icex -- GitLab From 19f2d2d1ecb13dae5ef26f16c8ba75b935c5fcf5 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 5 Jan 2017 15:22:59 -0700 Subject: [PATCH 049/337] fix many warnings in pair_dpd_fdt_energy_kokkos one Kokkos kernel was not annotated consistently, STACKPARAMS was essentially uninitialized and confused with a local variable, plus lots of variables were unused in some of the Kokkos kernels. --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 14 +++----------- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 1 + 2 files changed, 4 insertions(+), 11 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 4f04da2f3b..5de2b38ed0 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -49,6 +49,7 @@ PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : execution_space = ExecutionSpaceFromDevice::space; datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; + STACKPARAMS = 0; } /* ---------------------------------------------------------------------- */ @@ -164,8 +165,6 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) boltz = force->boltz; ftm2v = force->ftm2v; - int STACKPARAMS = 0; // optimize - // loop over neighbors of my atoms EV_FLOAT ev; @@ -278,14 +277,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp int i,j,jj,inum,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double vxtmp,vytmp,vztmp,delvx,delvy,delvz; - double rsq,r,rinv,wd,wr,factor_dpd,uTmp; - double dot,randnum; - - double kappa_ij, alpha_ij, theta_ij, gamma_ij; - double mass_i, mass_j; - double massinv_i, massinv_j; - double randPair, mu_ij; + double rsq,r,rinv,wd,wr,factor_dpd; i = d_ilist[ii]; xtmp = x(i,0); @@ -369,7 +361,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo Kokkos::View::value> > a_duCond = d_duCond; Kokkos::View::value> > a_duMech = d_duMech; - int i,j,jj,inum,jnum,itype,jtype; + int i,j,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double vxtmp,vytmp,vztmp,delvx,delvy,delvz; double rsq,r,rinv,wd,wr,factor_dpd,uTmp; diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 41360091bc..2c2b78ac57 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -51,6 +51,7 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { void init_style(); double init_one(int, int); + KOKKOS_INLINE_FUNCTION void operator()(TagPairDPDfdtEnergyZero, const int&) const; template -- GitLab From 318ab9a18506143905a0692f33dd9ac6e22ac4d0 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 3 Jan 2017 16:33:15 -0700 Subject: [PATCH 050/337] trying PairTableRX : public PairTable saves a lot of duplicate code --- src/USER-DPD/pair_table_rx.cpp | 662 +-------------------------------- src/USER-DPD/pair_table_rx.h | 40 +- src/pair_table.cpp | 4 +- src/pair_table.h | 7 +- 4 files changed, 13 insertions(+), 700 deletions(-) diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index e3cacc6155..c8d59c052d 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -31,10 +31,6 @@ using namespace LAMMPS_NS; -enum{NONE,RLINEAR,RSQ,BMP}; - -#define MAXLINE 1024 - #ifdef DBL_EPSILON #define MY_EPSILON (10.0*DBL_EPSILON) #else @@ -46,31 +42,13 @@ enum{NONE,RLINEAR,RSQ,BMP}; /* ---------------------------------------------------------------------- */ -PairTableRX::PairTableRX(LAMMPS *lmp) : Pair(lmp) +PairTableRX::PairTableRX(LAMMPS *lmp) : PairTable(lmp) { - ntables = 0; - tables = NULL; fractionalWeighting = true; } /* ---------------------------------------------------------------------- */ -PairTableRX::~PairTableRX() -{ - if (copymode) return; - - for (int m = 0; m < ntables; m++) free_table(&tables[m]); - memory->sfree(tables); - - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); - memory->destroy(tabindex); - } -} - -/* ---------------------------------------------------------------------- */ - void PairTableRX::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype,itable; @@ -254,24 +232,6 @@ void PairTableRX::compute(int eflag, int vflag) memory->destroy(mixWtSite2); } -/* ---------------------------------------------------------------------- - allocate all arrays -------------------------------------------------------------------------- */ - -void PairTableRX::allocate() -{ - allocated = 1; - const int nt = atom->ntypes + 1; - - memory->create(setflag,nt,nt,"pair:setflag"); - memory->create(cutsq,nt,nt,"pair:cutsq"); - memory->create(tabindex,nt,nt,"pair:tabindex"); - - memset(&setflag[0][0],0,nt*nt*sizeof(int)); - memset(&cutsq[0][0],0,nt*nt*sizeof(double)); - memset(&tabindex[0][0],0,nt*nt*sizeof(int)); -} - /* ---------------------------------------------------------------------- global settings ------------------------------------------------------------------------- */ @@ -301,8 +261,8 @@ void PairTableRX::settings(int narg, char **arg) else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1; else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1; else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1; - else if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; - else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; + else if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; + else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; else error->all(FLERR,"Illegal pair_style command"); iarg++; } @@ -464,602 +424,6 @@ void PairTableRX::coeff(int narg, char **arg) } -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairTableRX::init_one(int i, int j) -{ - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - - tabindex[j][i] = tabindex[i][j]; - - return tables[tabindex[i][j]].cut; -} - -/* ---------------------------------------------------------------------- - read a table section from a tabulated potential file - only called by proc 0 - this function sets these values in Table: - ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi,ntablebits -------------------------------------------------------------------------- */ - -void PairTableRX::read_table(Table *tb, char *file, char *keyword) -{ - char line[MAXLINE]; - - // open file - - FILE *fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - sprintf(str,"Cannot open file %s",file); - error->one(FLERR,str); - } - - // loop until section found with matching keyword - - while (1) { - if (fgets(line,MAXLINE,fp) == NULL) - error->one(FLERR,"Did not find keyword in table file"); - if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line - if (line[0] == '#') continue; // comment - char *word = strtok(line," \t\n\r"); - if (strcmp(word,keyword) == 0) break; // matching keyword - fgets(line,MAXLINE,fp); // no match, skip section - param_extract(tb,line); - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); - } - - // read args on 2nd line of section - // allocate table arrays for file values - - fgets(line,MAXLINE,fp); - param_extract(tb,line); - memory->create(tb->rfile,tb->ninput,"pair:rfile"); - memory->create(tb->efile,tb->ninput,"pair:efile"); - memory->create(tb->ffile,tb->ninput,"pair:ffile"); - - // setup bitmap parameters for table to read in - - tb->ntablebits = 0; - int masklo,maskhi,nmask,nshiftbits; - if (tb->rflag == BMP) { - while (1 << tb->ntablebits < tb->ninput) tb->ntablebits++; - if (1 << tb->ntablebits != tb->ninput) - error->one(FLERR,"Bitmapped table is incorrect length in table file"); - init_bitmap(tb->rlo,tb->rhi,tb->ntablebits,masklo,maskhi,nmask,nshiftbits); - } - - // read r,e,f table values from file - // if rflag set, compute r - // if rflag not set, use r from file - - int itmp; - double rtmp; - union_int_float_t rsq_lookup; - - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) { - fgets(line,MAXLINE,fp); - sscanf(line,"%d %lg %lg %lg",&itmp,&rtmp,&tb->efile[i],&tb->ffile[i]); - - if (tb->rflag == RLINEAR) - rtmp = tb->rlo + (tb->rhi - tb->rlo)*i/(tb->ninput-1); - else if (tb->rflag == RSQ) { - rtmp = tb->rlo*tb->rlo + - (tb->rhi*tb->rhi - tb->rlo*tb->rlo)*i/(tb->ninput-1); - rtmp = sqrt(rtmp); - } else if (tb->rflag == BMP) { - rsq_lookup.i = i << nshiftbits; - rsq_lookup.i |= masklo; - if (rsq_lookup.f < tb->rlo*tb->rlo) { - rsq_lookup.i = i << nshiftbits; - rsq_lookup.i |= maskhi; - } - rtmp = sqrtf(rsq_lookup.f); - } - - tb->rfile[i] = rtmp; - } - - // close file - - fclose(fp); -} - -/* ---------------------------------------------------------------------- - broadcast read-in table info from proc 0 to other procs - this function communicates these values in Table: - ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi -------------------------------------------------------------------------- */ - -void PairTableRX::bcast_table(Table *tb) -{ - MPI_Bcast(&tb->ninput,1,MPI_INT,0,world); - - int me; - MPI_Comm_rank(world,&me); - if (me > 0) { - memory->create(tb->rfile,tb->ninput,"pair:rfile"); - memory->create(tb->efile,tb->ninput,"pair:efile"); - memory->create(tb->ffile,tb->ninput,"pair:ffile"); - } - - MPI_Bcast(tb->rfile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->efile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->ffile,tb->ninput,MPI_DOUBLE,0,world); - - MPI_Bcast(&tb->rflag,1,MPI_INT,0,world); - if (tb->rflag) { - MPI_Bcast(&tb->rlo,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->rhi,1,MPI_DOUBLE,0,world); - } - MPI_Bcast(&tb->fpflag,1,MPI_INT,0,world); - if (tb->fpflag) { - MPI_Bcast(&tb->fplo,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->fphi,1,MPI_DOUBLE,0,world); - } -} - -/* ---------------------------------------------------------------------- - build spline representation of e,f over entire range of read-in table - this function sets these values in Table: e2file,f2file -------------------------------------------------------------------------- */ - -void PairTableRX::spline_table(Table *tb) -{ - memory->create(tb->e2file,tb->ninput,"pair:e2file"); - memory->create(tb->f2file,tb->ninput,"pair:f2file"); - - double ep0 = - tb->ffile[0]; - double epn = - tb->ffile[tb->ninput-1]; - spline(tb->rfile,tb->efile,tb->ninput,ep0,epn,tb->e2file); - - if (tb->fpflag == 0) { - tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->rfile[1] - tb->rfile[0]); - tb->fphi = (tb->ffile[tb->ninput-1] - tb->ffile[tb->ninput-2]) / - (tb->rfile[tb->ninput-1] - tb->rfile[tb->ninput-2]); - } - - double fp0 = tb->fplo; - double fpn = tb->fphi; - spline(tb->rfile,tb->ffile,tb->ninput,fp0,fpn,tb->f2file); -} - -/* ---------------------------------------------------------------------- - extract attributes from parameter line in table section - format of line: N value R/RSQ/BITMAP lo hi FP fplo fphi - N is required, other params are optional -------------------------------------------------------------------------- */ - -void PairTableRX::param_extract(Table *tb, char *line) -{ - tb->ninput = 0; - tb->rflag = NONE; - tb->fpflag = 0; - - char *word = strtok(line," \t\n\r\f"); - while (word) { - if (strcmp(word,"N") == 0) { - word = strtok(NULL," \t\n\r\f"); - tb->ninput = atoi(word); - } else if (strcmp(word,"R") == 0 || strcmp(word,"RSQ") == 0 || - strcmp(word,"BITMAP") == 0) { - if (strcmp(word,"R") == 0) tb->rflag = RLINEAR; - else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ; - else if (strcmp(word,"BITMAP") == 0) tb->rflag = BMP; - word = strtok(NULL," \t\n\r\f"); - tb->rlo = atof(word); - word = strtok(NULL," \t\n\r\f"); - tb->rhi = atof(word); - } else if (strcmp(word,"FP") == 0) { - tb->fpflag = 1; - word = strtok(NULL," \t\n\r\f"); - tb->fplo = atof(word); - word = strtok(NULL," \t\n\r\f"); - tb->fphi = atof(word); - } else { - printf("WORD: %s\n",word); - error->one(FLERR,"Invalid keyword in pair table parameters"); - } - word = strtok(NULL," \t\n\r\f"); - } - - if (tb->ninput == 0) error->one(FLERR,"Pair table parameters did not set N"); -} - -/* ---------------------------------------------------------------------- - compute r,e,f vectors from splined values -------------------------------------------------------------------------- */ - -void PairTableRX::compute_table(Table *tb) -{ - int tlm1 = tablength-1; - - // inner = inner table bound - // cut = outer table bound - // delta = table spacing in rsq for N-1 bins - - double inner; - if (tb->rflag) inner = tb->rlo; - else inner = tb->rfile[0]; - tb->innersq = double(inner)*double(inner); - tb->delta = double(tb->cut*tb->cut - double(tb->innersq)) / double(tlm1); - tb->invdelta = 1.0/double(tb->delta); - - // direct lookup tables - // N-1 evenly spaced bins in rsq from inner to cut - // e,f = value at midpt of bin - // e,f are N-1 in length since store 1 value at bin midpt - // f is converted to f/r when stored in f[i] - // e,f are never a match to read-in values, always computed via spline interp - - if (tabstyle == LOOKUP) { - memory->create(tb->e,tlm1,"pair:e"); - memory->create(tb->f,tlm1,"pair:f"); - - double r,rsq; - for (int i = 0; i < tlm1; i++) { - rsq = tb->innersq + (i+0.5)*tb->delta; - r = sqrt(rsq); - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - } - - // linear tables - // N-1 evenly spaced bins in rsq from inner to cut - // rsq,e,f = value at lower edge of bin - // de,df values = delta from lower edge to upper edge of bin - // rsq,e,f are N in length so de,df arrays can compute difference - // f is converted to f/r when stored in f[i] - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == LINEAR) { - memory->create(tb->rsq,tablength,"pair:rsq"); - memory->create(tb->e,tablength,"pair:e"); - memory->create(tb->f,tablength,"pair:f"); - memory->create(tb->de,tlm1,"pair:de"); - memory->create(tb->df,tlm1,"pair:df"); - - double r,rsq; - for (int i = 0; i < tablength; i++) { - rsq = tb->innersq + i*tb->delta; - r = sqrt(rsq); - tb->rsq[i] = rsq; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - } - - for (int i = 0; i < tlm1; i++) { - tb->de[i] = tb->e[i+1] - tb->e[i]; - tb->df[i] = tb->f[i+1] - tb->f[i]; - } - } - - // cubic spline tables - // N-1 evenly spaced bins in rsq from inner to cut - // rsq,e,f = value at lower edge of bin - // e2,f2 = spline coefficient for each bin - // rsq,e,f,e2,f2 are N in length so have N-1 spline bins - // f is converted to f/r after e is splined - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == SPLINE) { - memory->create(tb->rsq,tablength,"pair:rsq"); - memory->create(tb->e,tablength,"pair:e"); - memory->create(tb->f,tablength,"pair:f"); - memory->create(tb->e2,tablength,"pair:e2"); - memory->create(tb->f2,tablength,"pair:f2"); - - tb->deltasq6 = tb->delta*tb->delta / 6.0; - - double r,rsq; - for (int i = 0; i < tablength; i++) { - rsq = tb->innersq + i*tb->delta; - r = sqrt(rsq); - tb->rsq[i] = rsq; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r); - } - } - - // ep0,epn = dh/dg at inner and at cut - // h(r) = e(r) and g(r) = r^2 - // dh/dg = (de/dr) / 2r = -f/2r - - double ep0 = - tb->f[0] / (2.0 * sqrt(tb->innersq)); - double epn = - tb->f[tlm1] / (2.0 * tb->cut); - spline(tb->rsq,tb->e,tablength,ep0,epn,tb->e2); - - // fp0,fpn = dh/dg at inner and at cut - // h(r) = f(r)/r and g(r) = r^2 - // dh/dg = (1/r df/dr - f/r^2) / 2r - // dh/dg in secant approx = (f(r2)/r2 - f(r1)/r1) / (g(r2) - g(r1)) - - double fp0,fpn; - double secant_factor = 0.1; - if (tb->fpflag) fp0 = (tb->fplo/sqrt(tb->innersq) - tb->f[0]/tb->innersq) / - (2.0 * sqrt(tb->innersq)); - else { - double rsq1 = tb->innersq; - double rsq2 = rsq1 + secant_factor*tb->delta; - fp0 = (splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq2)) / - sqrt(rsq2) - tb->f[0] / sqrt(rsq1)) / (secant_factor*tb->delta); - } - - if (tb->fpflag && tb->cut == tb->rfile[tb->ninput-1]) fpn = - (tb->fphi/tb->cut - tb->f[tlm1]/(tb->cut*tb->cut)) / (2.0 * tb->cut); - else { - double rsq2 = tb->cut * tb->cut; - double rsq1 = rsq2 - secant_factor*tb->delta; - fpn = (tb->f[tlm1] / sqrt(rsq2) - - splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq1)) / - sqrt(rsq1)) / (secant_factor*tb->delta); - } - - for (int i = 0; i < tablength; i++) tb->f[i] /= sqrt(tb->rsq[i]); - spline(tb->rsq,tb->f,tablength,fp0,fpn,tb->f2); - } - - // bitmapped linear tables - // 2^N bins from inner to cut, spaced in bitmapped manner - // f is converted to f/r when stored in f[i] - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == BITMAP) { - double r; - union_int_float_t rsq_lookup; - int masklo,maskhi; - - // linear lookup tables of length ntable = 2^n - // stored value = value at lower edge of bin - - init_bitmap(inner,tb->cut,tablength,masklo,maskhi,tb->nmask,tb->nshiftbits); - int ntable = 1 << tablength; - int ntablem1 = ntable - 1; - - memory->create(tb->rsq,ntable,"pair:rsq"); - memory->create(tb->e,ntable,"pair:e"); - memory->create(tb->f,ntable,"pair:f"); - memory->create(tb->de,ntable,"pair:de"); - memory->create(tb->df,ntable,"pair:df"); - memory->create(tb->drsq,ntable,"pair:drsq"); - - union_int_float_t minrsq_lookup; - minrsq_lookup.i = 0 << tb->nshiftbits; - minrsq_lookup.i |= maskhi; - - for (int i = 0; i < ntable; i++) { - rsq_lookup.i = i << tb->nshiftbits; - rsq_lookup.i |= masklo; - if (rsq_lookup.f < tb->innersq) { - rsq_lookup.i = i << tb->nshiftbits; - rsq_lookup.i |= maskhi; - } - r = sqrtf(rsq_lookup.f); - tb->rsq[i] = rsq_lookup.f; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - minrsq_lookup.f = MIN(minrsq_lookup.f,rsq_lookup.f); - } - - tb->innersq = minrsq_lookup.f; - - for (int i = 0; i < ntablem1; i++) { - tb->de[i] = tb->e[i+1] - tb->e[i]; - tb->df[i] = tb->f[i+1] - tb->f[i]; - tb->drsq[i] = 1.0/(tb->rsq[i+1] - tb->rsq[i]); - } - - // get the delta values for the last table entries - // tables are connected periodically between 0 and ntablem1 - - tb->de[ntablem1] = tb->e[0] - tb->e[ntablem1]; - tb->df[ntablem1] = tb->f[0] - tb->f[ntablem1]; - tb->drsq[ntablem1] = 1.0/(tb->rsq[0] - tb->rsq[ntablem1]); - - // get the correct delta values at itablemax - // smallest r is in bin itablemin - // largest r is in bin itablemax, which is itablemin-1, - // or ntablem1 if itablemin=0 - - // deltas at itablemax only needed if corresponding rsq < cut*cut - // if so, compute deltas between rsq and cut*cut - // if tb->match, data at cut*cut is unavailable, so we'll take - // deltas at itablemax-1 as a good approximation - - double e_tmp,f_tmp; - int itablemin = minrsq_lookup.i & tb->nmask; - itablemin >>= tb->nshiftbits; - int itablemax = itablemin - 1; - if (itablemin == 0) itablemax = ntablem1; - int itablemaxm1 = itablemax - 1; - if (itablemax == 0) itablemaxm1 = ntablem1; - rsq_lookup.i = itablemax << tb->nshiftbits; - rsq_lookup.i |= maskhi; - if (rsq_lookup.f < tb->cut*tb->cut) { - if (tb->match) { - tb->de[itablemax] = tb->de[itablemaxm1]; - tb->df[itablemax] = tb->df[itablemaxm1]; - tb->drsq[itablemax] = tb->drsq[itablemaxm1]; - } else { - rsq_lookup.f = tb->cut*tb->cut; - r = sqrtf(rsq_lookup.f); - e_tmp = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - f_tmp = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - tb->de[itablemax] = e_tmp - tb->e[itablemax]; - tb->df[itablemax] = f_tmp - tb->f[itablemax]; - tb->drsq[itablemax] = 1.0/(rsq_lookup.f - tb->rsq[itablemax]); - } - } - } -} - -/* ---------------------------------------------------------------------- - set all ptrs in a table to NULL, so can be freed safely -------------------------------------------------------------------------- */ - -void PairTableRX::null_table(Table *tb) -{ - tb->rfile = tb->efile = tb->ffile = NULL; - tb->e2file = tb->f2file = NULL; - tb->rsq = tb->drsq = tb->e = tb->de = NULL; - tb->f = tb->df = tb->e2 = tb->f2 = NULL; -} - -/* ---------------------------------------------------------------------- - free all arrays in a table -------------------------------------------------------------------------- */ - -void PairTableRX::free_table(Table *tb) -{ - memory->destroy(tb->rfile); - memory->destroy(tb->efile); - memory->destroy(tb->ffile); - memory->destroy(tb->e2file); - memory->destroy(tb->f2file); - - memory->destroy(tb->rsq); - memory->destroy(tb->drsq); - memory->destroy(tb->e); - memory->destroy(tb->de); - memory->destroy(tb->f); - memory->destroy(tb->df); - memory->destroy(tb->e2); - memory->destroy(tb->f2); -} - -/* ---------------------------------------------------------------------- - spline and splint routines modified from Numerical Recipes -------------------------------------------------------------------------- */ - -void PairTableRX::spline(double *x, double *y, int n, - double yp1, double ypn, double *y2) -{ - int i,k; - double p,qn,sig,un; - double *u = new double[n]; - - if (yp1 > 0.99e30) y2[0] = u[0] = 0.0; - else { - y2[0] = -0.5; - u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); - } - for (i = 1; i < n-1; i++) { - sig = (x[i]-x[i-1]) / (x[i+1]-x[i-1]); - p = sig*y2[i-1] + 2.0; - y2[i] = (sig-1.0) / p; - u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); - u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; - } - if (ypn > 0.99e30) qn = un = 0.0; - else { - qn = 0.5; - un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2])); - } - y2[n-1] = (un-qn*u[n-2]) / (qn*y2[n-2] + 1.0); - for (k = n-2; k >= 0; k--) y2[k] = y2[k]*y2[k+1] + u[k]; - - delete [] u; -} - -/* ---------------------------------------------------------------------- */ - -double PairTableRX::splint(double *xa, double *ya, double *y2a, int n, double x) -{ - int klo,khi,k; - double h,b,a,y; - - klo = 0; - khi = n-1; - while (khi-klo > 1) { - k = (khi+klo) >> 1; - if (xa[k] > x) khi = k; - else klo = k; - } - h = xa[khi]-xa[klo]; - a = (xa[khi]-x) / h; - b = (x-xa[klo]) / h; - y = a*ya[klo] + b*ya[khi] + - ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0; - return y; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairTableRX::write_restart(FILE *fp) -{ - write_restart_settings(fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairTableRX::read_restart(FILE *fp) -{ - read_restart_settings(fp); - allocate(); -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairTableRX::write_restart_settings(FILE *fp) -{ - fwrite(&tabstyle,sizeof(int),1,fp); - fwrite(&tablength,sizeof(int),1,fp); - fwrite(&ewaldflag,sizeof(int),1,fp); - fwrite(&pppmflag,sizeof(int),1,fp); - fwrite(&msmflag,sizeof(int),1,fp); - fwrite(&dispersionflag,sizeof(int),1,fp); - fwrite(&tip4pflag,sizeof(int),1,fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairTableRX::read_restart_settings(FILE *fp) -{ - if (comm->me == 0) { - fread(&tabstyle,sizeof(int),1,fp); - fread(&tablength,sizeof(int),1,fp); - fread(&ewaldflag,sizeof(int),1,fp); - fread(&pppmflag,sizeof(int),1,fp); - fread(&msmflag,sizeof(int),1,fp); - fread(&dispersionflag,sizeof(int),1,fp); - fread(&tip4pflag,sizeof(int),1,fp); - } - MPI_Bcast(&tabstyle,1,MPI_INT,0,world); - MPI_Bcast(&tablength,1,MPI_INT,0,world); - MPI_Bcast(&ewaldflag,1,MPI_INT,0,world); - MPI_Bcast(&pppmflag,1,MPI_INT,0,world); - MPI_Bcast(&msmflag,1,MPI_INT,0,world); - MPI_Bcast(&dispersionflag,1,MPI_INT,0,world); - MPI_Bcast(&tip4pflag,1,MPI_INT,0,world); -} - /* ---------------------------------------------------------------------- */ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq, @@ -1131,26 +495,6 @@ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq, return factor_lj*phi; } -/* ---------------------------------------------------------------------- - return the Coulomb cutoff for tabled potentials - called by KSpace solvers which require that all pairwise cutoffs be the same - loop over all tables not just those indexed by tabindex[i][j] since - no way to know which tables are active since pair::init() not yet called -------------------------------------------------------------------------- */ - -void *PairTableRX::extract(const char *str, int &dim) -{ - if (strcmp(str,"cut_coul") != 0) return NULL; - if (ntables == 0) error->all(FLERR,"All pair coeffs are not set"); - - double cut_coul = tables[0].cut; - for (int m = 1; m < ntables; m++) - if (tables[m].cut != cut_coul) - error->all(FLERR,"Pair table cutoffs must all be equal to use with KSpace"); - dim = 0; - return &tables[0].cut; -} - /* ---------------------------------------------------------------------- */ void PairTableRX::getMixingWeights(int id, double &mixWtSite1old, double &mixWtSite2old, double &mixWtSite1, double &mixWtSite2) diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index c6afe6a8d5..4f80872029 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -1,4 +1,4 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov @@ -20,11 +20,11 @@ PairStyle(table/rx,PairTableRX) #ifndef LMP_PAIR_TABLE_RX_H #define LMP_PAIR_TABLE_RX_H -#include "pair.h" +#include "pair_table.h" namespace LAMMPS_NS { -class PairTableRX : public Pair { +class PairTableRX : public PairTable { public: PairTableRX(class LAMMPS *); virtual ~PairTableRX(); @@ -32,43 +32,11 @@ class PairTableRX : public Pair { virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); - double init_one(int, int); - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - double single(int, int, int, int, double, double, double, double &); - void *extract(const char *, int &); + virtual double single(int, int, int, int, double, double, double, double &); protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; - int tabstyle,tablength; - struct Table { - int ninput,rflag,fpflag,match,ntablebits; - int nshiftbits,nmask; - double rlo,rhi,fplo,fphi,cut; - double *rfile,*efile,*ffile; - double *e2file,*f2file; - double innersq,delta,invdelta,deltasq6; - double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; - }; - int ntables; - Table *tables; - - int **tabindex; - - void allocate(); - void read_table(Table *, char *, char *); - void param_extract(Table *, char *); - void bcast_table(Table *); - void spline_table(Table *); - void compute_table(Table *); - void null_table(Table *); - void free_table(Table *); - void spline(double *, double *, int, double, double, double *); - double splint(double *, double *, double *, int, double); - int nspecies; char *site1, *site2; int isite1, isite2; diff --git a/src/pair_table.cpp b/src/pair_table.cpp index c4bc3e7dd2..1c6bfe128e 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -29,8 +29,6 @@ using namespace LAMMPS_NS; -enum{NONE,RLINEAR,RSQ,BMP}; - #define MAXLINE 1024 #define EPSILONR 1.0e-6 @@ -46,6 +44,8 @@ PairTable::PairTable(LAMMPS *lmp) : Pair(lmp) PairTable::~PairTable() { + if (copymode) return; + for (int m = 0; m < ntables; m++) free_table(&tables[m]); memory->sfree(tables); diff --git a/src/pair_table.h b/src/pair_table.h index 358491f7cf..370efcec2f 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -37,11 +37,12 @@ class PairTable : public Pair { void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double single(int, int, int, int, double, double, double, double &); + virtual double single(int, int, int, int, double, double, double, double &); void *extract(const char *, int &); protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; + enum{NONE,RLINEAR,RSQ,BMP}; int tabstyle,tablength; struct Table { @@ -66,8 +67,8 @@ class PairTable : public Pair { void compute_table(Table *); void null_table(Table *); void free_table(Table *); - void spline(double *, double *, int, double, double, double *); - double splint(double *, double *, double *, int, double); + static void spline(double *, double *, int, double, double, double *); + static double splint(double *, double *, double *, int, double); }; } -- GitLab From 3941fe9ab7488bf91fca7b6c529ad2c2cd7ba35b Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 3 Jan 2017 16:42:24 -0700 Subject: [PATCH 051/337] fix compilation --- src/USER-DPD/pair_table_rx.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index 4f80872029..00314ac424 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PairTableRX : public PairTable { public: PairTableRX(class LAMMPS *); - virtual ~PairTableRX(); + virtual ~PairTableRX() {} virtual void compute(int, int); void settings(int, char **); -- GitLab From a1ac2ae9b7570d27148064d90ea8051c7e30c75e Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 4 Jan 2017 10:51:31 -0700 Subject: [PATCH 052/337] move enum to pair.h to avoid having it be replicated in several different locations --- src/pair.cpp | 2 -- src/pair.h | 2 ++ src/pair_table.h | 1 - 3 files changed, 2 insertions(+), 3 deletions(-) diff --git a/src/pair.cpp b/src/pair.cpp index 5d73a592e8..f8ae641d2f 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -43,8 +43,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -enum{NONE,RLINEAR,RSQ,BMP}; - // allocate space for static class instance variable and initialize it int Pair::instance_total = 0; diff --git a/src/pair.h b/src/pair.h index 3378115e49..fbb6d8408b 100644 --- a/src/pair.h +++ b/src/pair.h @@ -32,6 +32,8 @@ class Pair : protected Pointers { friend class Info; public: + enum{NONE,RLINEAR,RSQ,BMP}; + static int instance_total; // # of Pair classes ever instantiated double eng_vdwl,eng_coul; // accumulated energies diff --git a/src/pair_table.h b/src/pair_table.h index 370efcec2f..8d5dbdb28a 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -42,7 +42,6 @@ class PairTable : public Pair { protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; - enum{NONE,RLINEAR,RSQ,BMP}; int tabstyle,tablength; struct Table { -- GitLab From 70927d08e734d418ed61f9492160ca23b65c6e6f Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 5 Jan 2017 13:25:30 -0700 Subject: [PATCH 053/337] remove duplicate enum --- src/USER-DPD/pair_table_rx.h | 1 - 1 file changed, 1 deletion(-) diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index 00314ac424..9dee5df266 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -35,7 +35,6 @@ class PairTableRX : public PairTable { virtual double single(int, int, int, int, double, double, double, double &); protected: - enum{LOOKUP,LINEAR,SPLINE,BITMAP}; int nspecies; char *site1, *site2; -- GitLab From ad1402562d70ffa4a03e150ed9246e8ae710c684 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 5 Jan 2017 20:54:24 -0700 Subject: [PATCH 054/337] Revert "move enum to pair.h" This reverts commit a1ac2ae9b7570d27148064d90ea8051c7e30c75e. --- src/pair.cpp | 2 ++ src/pair.h | 2 -- src/pair_table.h | 1 + 3 files changed, 3 insertions(+), 2 deletions(-) diff --git a/src/pair.cpp b/src/pair.cpp index f8ae641d2f..5d73a592e8 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -43,6 +43,8 @@ using namespace LAMMPS_NS; using namespace MathConst; +enum{NONE,RLINEAR,RSQ,BMP}; + // allocate space for static class instance variable and initialize it int Pair::instance_total = 0; diff --git a/src/pair.h b/src/pair.h index fbb6d8408b..3378115e49 100644 --- a/src/pair.h +++ b/src/pair.h @@ -32,8 +32,6 @@ class Pair : protected Pointers { friend class Info; public: - enum{NONE,RLINEAR,RSQ,BMP}; - static int instance_total; // # of Pair classes ever instantiated double eng_vdwl,eng_coul; // accumulated energies diff --git a/src/pair_table.h b/src/pair_table.h index 8d5dbdb28a..370efcec2f 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -42,6 +42,7 @@ class PairTable : public Pair { protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; + enum{NONE,RLINEAR,RSQ,BMP}; int tabstyle,tablength; struct Table { -- GitLab From d8ddef37ed5407a3723b854ffc8ae077fb4c9fc5 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 5 Jan 2017 20:56:37 -0700 Subject: [PATCH 055/337] put enum back in .cpp file see lammps/lammps#325 --- src/USER-DPD/pair_table_rx.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index c8d59c052d..e8f0e81057 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -31,6 +31,8 @@ using namespace LAMMPS_NS; +enum{NONE,RLINEAR,RSQ,BMP}; + #ifdef DBL_EPSILON #define MY_EPSILON (10.0*DBL_EPSILON) #else -- GitLab From 7201f003e57716ac7a14378127dc22fbc63954f1 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 5 Jan 2017 21:00:39 -0700 Subject: [PATCH 056/337] move another enum back see lammps/lammps#325 --- src/pair_table.cpp | 2 ++ src/pair_table.h | 1 - 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/src/pair_table.cpp b/src/pair_table.cpp index 1c6bfe128e..b36843ff44 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -29,6 +29,8 @@ using namespace LAMMPS_NS; +enum{NONE,RLINEAR,RSQ,BMP}; + #define MAXLINE 1024 #define EPSILONR 1.0e-6 diff --git a/src/pair_table.h b/src/pair_table.h index 370efcec2f..8d5dbdb28a 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -42,7 +42,6 @@ class PairTable : public Pair { protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; - enum{NONE,RLINEAR,RSQ,BMP}; int tabstyle,tablength; struct Table { -- GitLab From d26f1403cdb70e88abd9f9d8dced12a3ef16bd51 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 10 Jan 2017 15:22:52 -0700 Subject: [PATCH 057/337] fix race condition on rho the main bug here is the use of a local rho_i accumulator which later gets assigned back to rho[i]. in parallel, atomic additions can happen to rho[i] while the local accumulator is held; those atomic additions are lost when the accumulator is atomically assigned. we instead initialize the accumulator to zero and atomically add it back to rho[i]. --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 7cff630cb0..24502f875c 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -526,7 +526,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double ytmp = x(i,1); const double ztmp = x(i,2); - double rho_i = rho[i]; + double rho_i_contrib = 0.0; const int itype = type[i]; const int jnum = d_numneigh[i]; @@ -549,7 +549,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double tmpFactor = 1.0 - r_over_rcut; const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; const double factor = factor_type11*(1.0 + 1.5*r_over_rcut)*tmpFactor4; - rho_i += factor; + rho_i_contrib += factor; if (NEWTON_PAIR || j < nlocal) a_rho[j] += factor; } else if (rsq < d_cutsq(itype,jtype)) { @@ -557,14 +557,14 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double tmpFactor = 1.0-sqrt(rsq)/rcut; const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; - rho_i += factor; + rho_i_contrib += factor; if (NEWTON_PAIR || j < nlocal) a_rho[j] += factor; } } } - a_rho[i] = rho_i; + a_rho[i] += rho_i_contrib; } /* ---------------------------------------------------------------------- */ -- GitLab From 6abefe7ef956621d52941fb2f1778665fd6a5e3d Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 6 Jan 2017 15:41:41 -0700 Subject: [PATCH 058/337] restarting PairTableRXKokkos as an exact copy of PairTableKokkos, now that it derives from PairTable --- src/KOKKOS/Install.sh | 4 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 241 ++++++++++------------------ src/KOKKOS/pair_table_rx_kokkos.h | 191 ++++++---------------- 3 files changed, 131 insertions(+), 305 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index d796de5e2f..cfda7dbf94 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -195,8 +195,8 @@ action pair_vashishta_kokkos.cpp pair_vashishta.cpp action pair_vashishta_kokkos.h pair_vashishta.h action pair_table_kokkos.cpp action pair_table_kokkos.h -#action pair_table_rx_kokkos.cpp pair_table_rx.cpp -#action pair_table_rx_kokkos.h pair_table_rx.h +action pair_table_rx_kokkos.cpp pair_table_rx.cpp +action pair_table_rx_kokkos.h pair_table_rx.h action pair_tersoff_kokkos.cpp pair_tersoff.cpp action pair_tersoff_kokkos.h pair_tersoff.h action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index bf32d1c14f..2ccdefd05d 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Stan Moore (SNL) + Contributing author: Dan Ibanez (SNL) ------------------------------------------------------------------------- */ #include @@ -33,20 +33,13 @@ using namespace LAMMPS_NS; -enum{NONE,RLINEAR,RSQ,BMP}; -enum{FULL,HALFTHREAD,HALF}; - -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ template -PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTableRX(lmp) +PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp) { update_table = 0; atomKK = (AtomKokkos *) atom; - ntables = 0; - tables = NULL; execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; @@ -59,17 +52,12 @@ PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTableRX(lmp) template PairTableRXKokkos::~PairTableRXKokkos() { -/* for (int m = 0; m < ntables; m++) free_table(&tables[m]); - memory->sfree(tables); - - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); - memory->destroy(tabindex); - }*/ + if (copymode) return; delete h_table; + h_table = nullptr; delete d_table; - + d_table = nullptr; + copymode = true; //prevents base class destructor from running } /* ---------------------------------------------------------------------- */ @@ -98,7 +86,6 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; @@ -124,44 +111,44 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) EV_FLOAT ev; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { if (neighflag == FULL) { - PairComputeFunctor,FULL,false,S_TableRXCompute > + PairComputeFunctor,FULL,false,S_TableCompute > ff(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); else Kokkos::parallel_for(list->inum,ff); } else if (neighflag == HALFTHREAD) { - PairComputeFunctor,HALFTHREAD,false,S_TableRXCompute > + PairComputeFunctor,HALFTHREAD,false,S_TableCompute > ff(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); else Kokkos::parallel_for(list->inum,ff); } else if (neighflag == HALF) { - PairComputeFunctor,HALF,false,S_TableRXCompute > + PairComputeFunctor,HALF,false,S_TableCompute > f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == N2) { - PairComputeFunctor,N2,false,S_TableRXCompute > + PairComputeFunctor,N2,false,S_TableCompute > f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); else Kokkos::parallel_for(nlocal,f); } } else { if (neighflag == FULL) { - PairComputeFunctor,FULL,true,S_TableRXCompute > + PairComputeFunctor,FULL,true,S_TableCompute > f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == HALFTHREAD) { - PairComputeFunctor,HALFTHREAD,true,S_TableRXCompute > + PairComputeFunctor,HALFTHREAD,true,S_TableCompute > f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == HALF) { - PairComputeFunctor,HALF,true,S_TableRXCompute > + PairComputeFunctor,HALF,true,S_TableCompute > f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == N2) { - PairComputeFunctor,N2,true,S_TableRXCompute > + PairComputeFunctor,N2,true,S_TableCompute > f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); else Kokkos::parallel_for(nlocal,f); @@ -191,27 +178,15 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c union_int_float_t rsq_lookup; double fpair; const int tidx = d_table_const.tabindex(itype,jtype); - //const Table* const tb = &tables[tabindex[itype][jtype]]; - - //if (rsq < d_table_const.innersq(tidx)) - // error->one(FLERR,"Pair distance < table inner cutoff"); - - if (Specialisation::TabStyle == LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - //if (itable >= tlm1) - // error->one(FLERR,"Pair distance > table outer cutoff"); fpair = d_table_const.f(tidx,itable); } else if (Specialisation::TabStyle == LINEAR) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - //if (itable >= tlm1) - // error->one(FLERR,"Pair distance > table outer cutoff"); const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); } else if (Specialisation::TabStyle == SPLINE) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - //if (itable >= tlm1) - // error->one(FLERR,"Pair distance > table outer cutoff"); const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); const double a = 1.0 - b; fpair = a * d_table_const.f(tidx,itable) + b * d_table_const.f(tidx,itable+1) + @@ -237,26 +212,15 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c double evdwl; union_int_float_t rsq_lookup; const int tidx = d_table_const.tabindex(itype,jtype); - //const Table* const tb = &tables[tabindex[itype][jtype]]; - - //if (rsq < d_table_const.innersq(tidx)) - // error->one(FLERR,"Pair distance < table inner cutoff"); - if (Specialisation::TabStyle == LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - //if (itable >= tlm1) - // error->one(FLERR,"Pair distance > table outer cutoff"); evdwl = d_table_const.e(tidx,itable); } else if (Specialisation::TabStyle == LINEAR) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - //if (itable >= tlm1) - // error->one(FLERR,"Pair distance > table outer cutoff"); const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); } else if (Specialisation::TabStyle == SPLINE) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - //if (itable >= tlm1) - // error->one(FLERR,"Pair distance > table outer cutoff"); const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); const double a = 1.0 - b; evdwl = a * d_table_const.e(tidx,itable) + b * d_table_const.e(tidx,itable+1) + @@ -314,6 +278,8 @@ void PairTableRXKokkos::create_kokkos_tables() memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq"); } + + for(int i=0; i < ntables; i++) { Table* tb = &tables[i]; @@ -343,36 +309,69 @@ void PairTableRXKokkos::create_kokkos_tables() Kokkos::deep_copy(d_table->nshiftbits,h_table->nshiftbits); - Kokkos::deep_copy(d_table->nmask,h_table->nmask); - Kokkos::deep_copy(d_table->innersq,h_table->innersq); - Kokkos::deep_copy(d_table->invdelta,h_table->invdelta); - Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6); - Kokkos::deep_copy(d_table->rsq,h_table->rsq); - Kokkos::deep_copy(d_table->drsq,h_table->drsq); - Kokkos::deep_copy(d_table->e,h_table->e); - Kokkos::deep_copy(d_table->de,h_table->de); - Kokkos::deep_copy(d_table->f,h_table->f); - Kokkos::deep_copy(d_table->df,h_table->df); - Kokkos::deep_copy(d_table->e2,h_table->e2); - Kokkos::deep_copy(d_table->f2,h_table->f2); - Kokkos::deep_copy(d_table->tabindex,h_table->tabindex); - d_table_const.nshiftbits = d_table->nshiftbits; + Kokkos::deep_copy(d_table->nmask,h_table->nmask); d_table_const.nmask = d_table->nmask; + Kokkos::deep_copy(d_table->innersq,h_table->innersq); d_table_const.innersq = d_table->innersq; + Kokkos::deep_copy(d_table->invdelta,h_table->invdelta); d_table_const.invdelta = d_table->invdelta; + Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6); d_table_const.deltasq6 = d_table->deltasq6; - d_table_const.rsq = d_table->rsq; - d_table_const.drsq = d_table->drsq; - d_table_const.e = d_table->e; - d_table_const.de = d_table->de; - d_table_const.f = d_table->f; - d_table_const.df = d_table->df; - d_table_const.e2 = d_table->e2; - d_table_const.f2 = d_table->f2; + if(tabstyle == LOOKUP) { + Kokkos::deep_copy(d_table->e,h_table->e); + d_table_const.e = d_table->e; + Kokkos::deep_copy(d_table->f,h_table->f); + d_table_const.f = d_table->f; + } + + if(tabstyle == LINEAR) { + Kokkos::deep_copy(d_table->rsq,h_table->rsq); + d_table_const.rsq = d_table->rsq; + Kokkos::deep_copy(d_table->e,h_table->e); + d_table_const.e = d_table->e; + Kokkos::deep_copy(d_table->f,h_table->f); + d_table_const.f = d_table->f; + Kokkos::deep_copy(d_table->de,h_table->de); + d_table_const.de = d_table->de; + Kokkos::deep_copy(d_table->df,h_table->df); + d_table_const.df = d_table->df; + } + + if(tabstyle == SPLINE) { + Kokkos::deep_copy(d_table->rsq,h_table->rsq); + d_table_const.rsq = d_table->rsq; + Kokkos::deep_copy(d_table->e,h_table->e); + d_table_const.e = d_table->e; + Kokkos::deep_copy(d_table->f,h_table->f); + d_table_const.f = d_table->f; + Kokkos::deep_copy(d_table->e2,h_table->e2); + d_table_const.e2 = d_table->e2; + Kokkos::deep_copy(d_table->f2,h_table->f2); + d_table_const.f2 = d_table->f2; + } + + if(tabstyle == BITMAP) { + Kokkos::deep_copy(d_table->rsq,h_table->rsq); + d_table_const.rsq = d_table->rsq; + Kokkos::deep_copy(d_table->e,h_table->e); + d_table_const.e = d_table->e; + Kokkos::deep_copy(d_table->f,h_table->f); + d_table_const.f = d_table->f; + Kokkos::deep_copy(d_table->de,h_table->de); + d_table_const.de = d_table->de; + Kokkos::deep_copy(d_table->df,h_table->df); + d_table_const.df = d_table->df; + Kokkos::deep_copy(d_table->drsq,h_table->drsq); + d_table_const.drsq = d_table->drsq; + } Kokkos::deep_copy(d_table->cutsq,h_table->cutsq); + d_table_const.cutsq = d_table->cutsq; + Kokkos::deep_copy(d_table->tabindex,h_table->tabindex); + d_table_const.tabindex = d_table->tabindex; + update_table = 0; } @@ -389,9 +388,9 @@ void PairTableRXKokkos::allocate() memory->create(setflag,nt,nt,"pair:setflag"); memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq"); memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex"); - d_table_const.cutsq = d_table->cutsq; d_table_const.tabindex = d_table->tabindex; + memset(&setflag[0][0],0,nt*nt*sizeof(int)); memset(&cutsq[0][0],0,nt*nt*sizeof(double)); memset(&tabindex[0][0],0,nt*nt*sizeof(int)); @@ -469,6 +468,17 @@ double PairTableRXKokkos::init_one(int i, int j) return tables[tabindex[i][j]].cut; } +/* ---------------------------------------------------------------------- + compute r,e,f vectors from splined values +------------------------------------------------------------------------- */ + +template +void PairTableRXKokkos::compute_table(Table *tb) +{ + update_table = 1; + PairTable::compute_table(tb); +} + template void PairTableRXKokkos::init_style() { @@ -496,91 +506,6 @@ void PairTableRXKokkos::init_style() } } -/* -template template -KOKKOS_INLINE_FUNCTION -void PairTableRXKokkos:: -ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &fpair, - const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const -{ - const int EFLAG = eflag; - const int NEWTON_PAIR = newton_pair; - const int VFLAG = vflag_either; - - if (EFLAG) { - if (eflag_atom) { - E_FLOAT epairhalf = 0.5 * (ev.evdwl + ev.ecoul); - if (NEWTON_PAIR || i < nlocal) eatom[i] += epairhalf; - if (NEWTON_PAIR || j < nlocal) eatom[j] += epairhalf; - } - } - - if (VFLAG) { - const E_FLOAT v0 = delx*delx*fpair; - const E_FLOAT v1 = dely*dely*fpair; - const E_FLOAT v2 = delz*delz*fpair; - const E_FLOAT v3 = delx*dely*fpair; - const E_FLOAT v4 = delx*delz*fpair; - const E_FLOAT v5 = dely*delz*fpair; - - if (vflag_global) { - if (NEIGHFLAG) { - if (NEWTON_PAIR) { - ev.v[0] += v0; - ev.v[1] += v1; - ev.v[2] += v2; - ev.v[3] += v3; - ev.v[4] += v4; - ev.v[5] += v5; - } else { - if (i < nlocal) { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - if (j < nlocal) { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - } - } else { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - } - - if (vflag_atom) { - if (NEWTON_PAIR || i < nlocal) { - d_vatom(i,0) += 0.5*v0; - d_vatom(i,1) += 0.5*v1; - d_vatom(i,2) += 0.5*v2; - d_vatom(i,3) += 0.5*v3; - d_vatom(i,4) += 0.5*v4; - d_vatom(i,5) += 0.5*v5; - } - if (NEWTON_PAIR || (NEIGHFLAG && j < nlocal)) { - d_vatom(j,0) += 0.5*v0; - d_vatom(j,1) += 0.5*v1; - d_vatom(j,2) += 0.5*v2; - d_vatom(j,3) += 0.5*v3; - d_vatom(j,4) += 0.5*v4; - d_vatom(j,5) += 0.5*v5; - } - } - } -} -*/ template void PairTableRXKokkos::cleanup_copy() { // WHY needed: this prevents parent copy from deallocating any arrays diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index b379901201..c4e07d41d6 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -13,32 +13,21 @@ #ifdef PAIR_CLASS -PairStyle(table/rx/kk,PairTableRXKokkos) -PairStyle(table/rx/kk/device,PairTableRXKokkos) -PairStyle(table/rx/kk/host,PairTableRXKokkos) +PairStyle(table/rx/kk,PairTableKokkos) +PairStyle(table/rx/kk/device,PairTableKokkos) +PairStyle(table/rx/kk/host,PairTableKokkos) #else #ifndef LMP_PAIR_TABLE_RX_KOKKOS_H #define LMP_PAIR_TABLE_RX_KOKKOS_H -#include "pair_table_rx.h" -#include "pair_kokkos.h" -#include "neigh_list_kokkos.h" -#include "atom_kokkos.h" +#include "pair_table_kokkos.h" namespace LAMMPS_NS { -template -struct S_TableRXCompute { - enum {TabStyle = TABSTYLE}; -}; - -template -class PairTableRXComputeFunctor; - template -class PairTableRXKokkos : public PairTableRX { +class PairTableRXKokkos : public PairTable { public: enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; @@ -53,27 +42,14 @@ class PairTableRXKokkos : public PairTableRX { template void compute_style(int, int); - /*template - KOKKOS_FUNCTION - EV_FLOAT compute_item(const int& i, - const NeighListKokkos &list) const; -*/ void settings(int, char **); double init_one(int, int); + void init_style(); + protected: - enum{LOOKUP,LINEAR,SPLINE,BITMAP}; - - int tabstyle,tablength; - /*struct TableDeviceConst { - typename ArrayTypes::t_ffloat_2d_randomread cutsq; - typename ArrayTypes::t_int_2d_randomread tabindex; - typename ArrayTypes::t_int_1d_randomread nshiftbits,nmask; - typename ArrayTypes::t_ffloat_1d_randomread innersq,invdelta,deltasq6; - typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; - };*/ - //Its faster not to use texture fetch if the number of tables is less than 32! + struct TableDeviceConst { typename ArrayTypes::t_ffloat_2d cutsq; typename ArrayTypes::t_int_2d tabindex; @@ -102,12 +78,12 @@ class PairTableRXKokkos : public PairTableRX { TableDevice* d_table; TableHost* h_table; - int **tabindex; F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; typename ArrayTypes::t_ffloat_2d d_cutsq; - void allocate(); + virtual void allocate(); + void compute_table(Table *); typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_x_array_const c_x; @@ -137,41 +113,41 @@ class PairTableRXKokkos : public PairTableRX { return 0; } - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; friend void pair_virial_fdotr_compute(PairTableRXKokkos*); }; @@ -183,79 +159,4 @@ class PairTableRXKokkos : public PairTableRX { /* ERROR/WARNING messages: -E: Pair distance < table inner cutoff - -Two atoms are closer together than the pairwise table allows. - -E: Pair distance > table outer cutoff - -Two atoms are further apart than the pairwise table allows. - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Unknown table style in pair_style command - -Style of table is invalid for use with pair_style table command. - -E: Illegal number of pair table entries - -There must be at least 2 table entries. - -E: Invalid pair table length - -Length of read-in pair table is invalid - -E: Invalid pair table cutoff - -Cutoffs in pair_coeff command are not valid with read-in pair table. - -E: Bitmapped table in file does not match requested table - -Setting for bitmapped table in pair_coeff command must match table -in file exactly. - -E: All pair coeffs are not set - -All pair coefficients must be set in the data file or by the -pair_coeff command before running a simulation. - -E: Cannot open file %s - -The specified file cannot be opened. Check that the path and name are -correct. If the file is a compressed file, also check that the gzip -executable can be found and run. - -E: Did not find keyword in table file - -Keyword used in pair_coeff command was not found in table file. - -E: Bitmapped table is incorrect length in table file - -Number of table entries is not a correct power of 2. - -E: Invalid keyword in pair table parameters - -Keyword used in list of table parameters is not recognized. - -E: Pair table parameters did not set N - -List of pair table parameters must include N setting. - -E: Pair table cutoffs must all be equal to use with KSpace - -When using pair style table with a long-range KSpace solver, the -cutoffs for all atom type pairs must all be the same, since the -long-range solver starts at that cutoff. - -E: Cannot use chosen neighbor list style with lj/cut/kk - -That style is not supported by Kokkos. - - - - -*/ \ No newline at end of file + */ -- GitLab From f995bb43355f412709cf3420d4b215f39d8bbf61 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 6 Jan 2017 16:00:35 -0700 Subject: [PATCH 059/337] starting to add getMixingWeights some compile errors to work out --- src/KOKKOS/pair_table_rx_kokkos.cpp | 82 +++++++++++++++++++++++++++++ src/KOKKOS/pair_table_rx_kokkos.h | 5 ++ 2 files changed, 87 insertions(+) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 2ccdefd05d..54882ec3ce 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -33,6 +33,15 @@ using namespace LAMMPS_NS; +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + +#define OneFluidValue (-1) +#define isOneFluid(_site_) ( (_site_) == OneFluidValue ) + /* ---------------------------------------------------------------------- */ template @@ -516,6 +525,79 @@ void PairTableRXKokkos::cleanup_copy() { h_table=NULL; d_table=NULL; } +template +KOKKOS_INLINE_FUNCTION +void PairTableRXKokkos::getMixingWeights(typename DAT::t_float_2d_randomread dvector, int, double &, double &, double &, double &) { + double fractionOFAold, fractionOFA; + double fractionOld1, fraction1; + double fractionOld2, fraction2; + double nMoleculesOFAold, nMoleculesOFA; + double nMoleculesOld1, nMolecules1; + double nMoleculesOld2, nMolecules2; + double nTotal, nTotalOld; + + nTotal = 0.0; + nTotalOld = 0.0; + for (int ispecies = 0; ispecies < nspecies; ++ispecies){ + nTotal += dvector(ispecies,id); + nTotalOld += dvector(ispecies+nspecies,id); + } + if(nTotal < MY_EPSILON || nTotalOld < MY_EPSILON) + error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); + + if (isOneFluid(isite1) == false){ + nMoleculesOld1 = dvector(isite1+nspecies,id); + nMolecules1 = dvector(isite1,id); + fractionOld1 = nMoleculesOld1/nTotalOld; + fraction1 = nMolecules1/nTotal; + } + if (isOneFluid(isite2) == false){ + nMoleculesOld2 = dvector(isite2+nspecies,id); + nMolecules2 = dvector(isite2,id); + fractionOld2 = nMoleculesOld2/nTotalOld; + fraction2 = nMolecules2/nTotal; + } + + if (isOneFluid(isite1) || isOneFluid(isite2)){ + nMoleculesOFAold = 0.0; + nMoleculesOFA = 0.0; + fractionOFAold = 0.0; + fractionOFA = 0.0; + + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + if (isite1 == ispecies || isite2 == ispecies) continue; + nMoleculesOFAold += dvector(ispecies+nspecies,id); + nMoleculesOFA += dvector(ispecies,id); + fractionOFAold += dvector(ispecies+nspecies,id)/nTotalOld; + fractionOFA += dvector(ispecies,id)/nTotal; + } + if(isOneFluid(isite1)){ + nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); + fractionOld1 = fractionOFAold; + fraction1 = fractionOFA; + } + if(isOneFluid(isite2)){ + nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); + fractionOld2 = fractionOFAold; + fraction2 = fractionOFA; + } + } + + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } +} + namespace LAMMPS_NS { template class PairTableRXKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index c4e07d41d6..1878faf16c 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -30,6 +30,8 @@ template class PairTableRXKokkos : public PairTable { public: + using DAT = ArrayTypes; + enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; enum {COUL_FLAG=0}; typedef DeviceType device_type; @@ -150,6 +152,9 @@ class PairTableRXKokkos : public PairTable { friend class PairComputeFunctor >; friend void pair_virial_fdotr_compute(PairTableRXKokkos*); + + KOKKOS_INLINE_FUNCTION + void getMixingWeights(typename DAT::t_float_2d_randomread dvector, int, double &, double &, double &, double &); }; } -- GitLab From 21cde6261aa476d59e32788b036195c7ebb98498 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 9 Jan 2017 12:29:15 -0700 Subject: [PATCH 060/337] add member variables from PairTableRX --- src/KOKKOS/pair_table_rx_kokkos.cpp | 5 ++++- src/KOKKOS/pair_table_rx_kokkos.h | 9 ++++++++- 2 files changed, 12 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 54882ec3ce..83fcb2ce1d 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -527,7 +527,10 @@ void PairTableRXKokkos::cleanup_copy() { template KOKKOS_INLINE_FUNCTION -void PairTableRXKokkos::getMixingWeights(typename DAT::t_float_2d_randomread dvector, int, double &, double &, double &, double &) { +void PairTableRXKokkos::getMixingWeights( + typename DAT::t_float_2d_randomread dvector, int id, + double &mixWtSite1old, double &mixWtSite2old, + double &mixWtSite1, double &mixWtSite2) { double fractionOFAold, fractionOFA; double fractionOld1, fraction1; double fractionOld2, fraction2; diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 1878faf16c..0d8a8f151e 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -153,8 +153,15 @@ class PairTableRXKokkos : public PairTable { friend void pair_virial_fdotr_compute(PairTableRXKokkos*); + /* PairTableRX members */ + + int nspecies; + char *site1, *site2; + int isite1, isite2; + bool fractionalWeighting; + KOKKOS_INLINE_FUNCTION - void getMixingWeights(typename DAT::t_float_2d_randomread dvector, int, double &, double &, double &, double &); + void getMixingWeights(typename DAT::t_float_2d_randomread, int, double &, double &, double &, double &); }; } -- GitLab From afbc6fc628b68baae2286c1c953a29dd78f1779e Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 9 Jan 2017 13:17:23 -0700 Subject: [PATCH 061/337] added coeff, settings, single, fix compile --- src/KOKKOS/pair_table_rx_kokkos.cpp | 228 +++++++++++++++++++++++++++- src/KOKKOS/pair_table_rx_kokkos.h | 6 +- 2 files changed, 232 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 83fcb2ce1d..5a71739b6d 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -30,9 +30,12 @@ #include "memory.h" #include "error.h" #include "atom_masks.h" +#include "fix.h" using namespace LAMMPS_NS; +enum{NONE,RLINEAR,RSQ,BMP}; + #ifdef DBL_EPSILON #define MY_EPSILON (10.0*DBL_EPSILON) #else @@ -54,6 +57,7 @@ PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp) datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; h_table = new TableHost(); d_table = new TableDevice(); + fractionalWeighting = true; } /* ---------------------------------------------------------------------- */ @@ -435,6 +439,8 @@ void PairTableRXKokkos::settings(int narg, char **arg) else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1; else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1; else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1; + else if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; + else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; else error->all(FLERR,"Illegal pair_style command"); iarg++; } @@ -459,6 +465,148 @@ void PairTableRXKokkos::settings(int narg, char **arg) tables = NULL; } +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +template +void PairTableRXKokkos::coeff(int narg, char **arg) +{ + if (narg != 6 && narg != 7) error->all(FLERR,"Illegal pair_coeff command"); + if (!allocated) allocate(); + + bool rx_flag = false; + for (int i = 0; i < modify->nfix; i++) + if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true; + if (!rx_flag) error->all(FLERR,"PairTableRX requires a fix rx command."); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + int me; + MPI_Comm_rank(world,&me); + tables = (Table *) + memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables"); + Table *tb = &tables[ntables]; + null_table(tb); + if (me == 0) read_table(tb,arg[2],arg[3]); + bcast_table(tb); + + nspecies = atom->nspecies_dpd; + if(nspecies==0) error->all(FLERR,"There are no rx species specified."); + int n; + n = strlen(arg[3]) + 1; + site1 = new char[n]; + strcpy(site1,arg[4]); + + int ispecies; + for (ispecies = 0; ispecies < nspecies; ispecies++){ + if (strcmp(site1,&atom->dname[ispecies][0]) == 0) break; + } + if (ispecies == nspecies && strcmp(site1,"1fluid") != 0) + error->all(FLERR,"Site1 name not recognized in pair coefficients"); + + n = strlen(arg[4]) + 1; + site2 = new char[n]; + strcpy(site2,arg[5]); + + for (ispecies = 0; ispecies < nspecies; ispecies++){ + if (strcmp(site2,&atom->dname[ispecies][0]) == 0) break; + } + if (ispecies == nspecies && strcmp(site2,"1fluid") != 0) + error->all(FLERR,"Site2 name not recognized in pair coefficients"); + + // set table cutoff + + if (narg == 7) tb->cut = force->numeric(FLERR,arg[6]); + else if (tb->rflag) tb->cut = tb->rhi; + else tb->cut = tb->rfile[tb->ninput-1]; + + // error check on table parameters + // insure cutoff is within table + // for BITMAP tables, file values can be in non-ascending order + + if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); + double rlo,rhi; + if (tb->rflag == 0) { + rlo = tb->rfile[0]; + rhi = tb->rfile[tb->ninput-1]; + } else { + rlo = tb->rlo; + rhi = tb->rhi; + } + if (tb->cut <= rlo || tb->cut > rhi) + error->all(FLERR,"Invalid pair table cutoff"); + if (rlo <= 0.0) error->all(FLERR,"Invalid pair table cutoff"); + + // match = 1 if don't need to spline read-in tables + // this is only the case if r values needed by final tables + // exactly match r values read from file + // for tabstyle SPLINE, always need to build spline tables + + tb->match = 0; + if (tabstyle == LINEAR && tb->ninput == tablength && + tb->rflag == RSQ && tb->rhi == tb->cut) tb->match = 1; + if (tabstyle == BITMAP && tb->ninput == 1 << tablength && + tb->rflag == BMP && tb->rhi == tb->cut) tb->match = 1; + if (tb->rflag == BMP && tb->match == 0) + error->all(FLERR,"Bitmapped table in file does not match requested table"); + + // spline read-in values and compute r,e,f vectors within table + + if (tb->match == 0) spline_table(tb); + compute_table(tb); + + // store ptr to table in tabindex + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + tabindex[i][j] = ntables; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Illegal pair_coeff command"); + ntables++; + + { + if ( strcmp(site1,"1fluid") == 0 ) + isite1 = OneFluidValue; + else { + isite1 = nspecies; + + for (int k = 0; k < nspecies; k++){ + if (strcmp(site1, atom->dname[k]) == 0){ + isite1 = k; + break; + } + } + + if (isite1 == nspecies) error->all(FLERR,"isite1 == nspecies"); + } + + if ( strcmp(site2,"1fluid") == 0 ) + isite2 = OneFluidValue; + else { + isite2 = nspecies; + + for (int k = 0; k < nspecies; k++){ + if (strcmp(site2, atom->dname[k]) == 0){ + isite2 = ispecies; + break; + } + } + + if (isite2 == nspecies) + error->all(FLERR,"isite2 == nspecies"); + } + } + +} + /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ @@ -477,6 +625,82 @@ double PairTableRXKokkos::init_one(int i, int j) return tables[tabindex[i][j]].cut; } +/* ---------------------------------------------------------------------- */ + +template +double PairTableRXKokkos::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + int itable; + double fraction,value,a,b,phi; + int tlm1 = tablength - 1; + + Table *tb = &tables[tabindex[itype][jtype]]; + double mixWtSite1_i, mixWtSite1_j; + double mixWtSite2_i, mixWtSite2_j; + double mixWtSite1old_i, mixWtSite1old_j; + double mixWtSite2old_i, mixWtSite2old_j; + + fraction = 0.0; + a = 0.0; + b = 0.0; + + typename ArrayTypes::t_float_2d_randomread h_dvector = + atomKK->k_dvector.view(); + getMixingWeights(h_dvector,i,mixWtSite1old_i,mixWtSite2old_i, + mixWtSite1_i,mixWtSite2_i); + getMixingWeights(h_dvector,j,mixWtSite1old_j,mixWtSite2old_j, + mixWtSite1_j,mixWtSite2_j); + + if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff"); + + if (tabstyle == LOOKUP) { + itable = static_cast ((rsq-tb->innersq) * tb->invdelta); + if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); + fforce = factor_lj * tb->f[itable]; + } else if (tabstyle == LINEAR) { + itable = static_cast ((rsq-tb->innersq) * tb->invdelta); + if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); + fraction = (rsq - tb->rsq[itable]) * tb->invdelta; + value = tb->f[itable] + fraction*tb->df[itable]; + fforce = factor_lj * value; + } else if (tabstyle == SPLINE) { + itable = static_cast ((rsq-tb->innersq) * tb->invdelta); + if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); + b = (rsq - tb->rsq[itable]) * tb->invdelta; + a = 1.0 - b; + value = a * tb->f[itable] + b * tb->f[itable+1] + + ((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) * + tb->deltasq6; + fforce = factor_lj * value; + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & tb->nmask; + itable >>= tb->nshiftbits; + fraction = (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable]; + value = tb->f[itable] + fraction*tb->df[itable]; + fforce = factor_lj * value; + } + + if (isite1 == isite2) fforce = sqrt(mixWtSite1_i*mixWtSite2_j)*fforce; + else fforce = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*fforce; + + if (tabstyle == LOOKUP) + phi = tb->e[itable]; + else if (tabstyle == LINEAR || tabstyle == BITMAP) + phi = tb->e[itable] + fraction*tb->de[itable]; + else + phi = a * tb->e[itable] + b * tb->e[itable+1] + + ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; + + if (isite1 == isite2) phi = sqrt(mixWtSite1_i*mixWtSite2_j)*phi; + else phi = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*phi; + + return factor_lj*phi; +} + /* ---------------------------------------------------------------------- compute r,e,f vectors from splined values ------------------------------------------------------------------------- */ @@ -526,9 +750,11 @@ void PairTableRXKokkos::cleanup_copy() { } template +template KOKKOS_INLINE_FUNCTION void PairTableRXKokkos::getMixingWeights( - typename DAT::t_float_2d_randomread dvector, int id, + typename ArrayTypes::t_float_2d_randomread dvector, + int id, double &mixWtSite1old, double &mixWtSite2old, double &mixWtSite1, double &mixWtSite2) { double fractionOFAold, fractionOFA; diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 0d8a8f151e..de6de61429 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -45,7 +45,9 @@ class PairTableRXKokkos : public PairTable { void compute_style(int, int); void settings(int, char **); + void coeff(int, char **); double init_one(int, int); + virtual double single(int, int, int, int, double, double, double, double &); void init_style(); @@ -160,8 +162,10 @@ class PairTableRXKokkos : public PairTable { int isite1, isite2; bool fractionalWeighting; + template KOKKOS_INLINE_FUNCTION - void getMixingWeights(typename DAT::t_float_2d_randomread, int, double &, double &, double &, double &); + void getMixingWeights(typename ArrayTypes::t_float_2d_randomread, + int, double &, double &, double &, double &); }; } -- GitLab From 4d5abe64d5cef0e1299bc7d43ac4482f25333d4f Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 9 Jan 2017 14:04:03 -0700 Subject: [PATCH 062/337] draft compute_fpair for PairTableRXKokkos --- src/KOKKOS/pair_table_rx_kokkos.cpp | 21 ++++++++++++++++++--- src/KOKKOS/pair_table_rx_kokkos.h | 5 +++++ 2 files changed, 23 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 5a71739b6d..bb6c034dc0 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -53,7 +53,7 @@ PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp) update_table = 0; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DVECTOR_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; h_table = new TableHost(); d_table = new TableDevice(); @@ -121,6 +121,19 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) d_cutsq = d_table->cutsq; // loop over neighbors of my atoms + const int ntotal = atom->nlocal + atom->nghost; + mixWtSite1old_ = Kokkos::View("PairTableRxKokkos::mixWtSite1old", ntotal); + mixWtSite2old_ = Kokkos::View("PairTableRxKokkos::mixWtSite2old", ntotal); + mixWtSite1_ = Kokkos::View("PairTableRxKokkos::mixWtSite1", ntotal); + mixWtSite2_ = Kokkos::View("PairTableRxKokkos::mixWtSite2", ntotal); + + typename DAT::t_float_2d_randomread d_dvector = atomKK->k_dvector.view(); + + Kokkos::parallel_for(ntotal, LAMMPS_LAMBDA(int i) { + getMixingWeights(d_dvector, i, mixWtSite1old_(i), mixWtSite2old_(i), + mixWtSite1_(i), mixWtSite2_(i)); + }); + EV_FLOAT ev; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { if (neighflag == FULL) { @@ -186,8 +199,6 @@ template KOKKOS_INLINE_FUNCTION F_FLOAT PairTableRXKokkos:: compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; union_int_float_t rsq_lookup; double fpair; const int tidx = d_table_const.tabindex(itype,jtype); @@ -212,6 +223,9 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); } + if (isite1 == isite2) fpair *= sqrt(mixWtSite1old_(i) * mixWtSite2old_(j)); + else fpair *= (sqrt(mixWtSite1old_(i) * mixWtSite2old_(j)) + + sqrt(mixWtSite2old_(i) * mixWtSite1old_(j))); return fpair; } @@ -646,6 +660,7 @@ double PairTableRXKokkos::single(int i, int j, int itype, int jtype, a = 0.0; b = 0.0; + atomKK->k_dvector.template sync(); typename ArrayTypes::t_float_2d_randomread h_dvector = atomKK->k_dvector.view(); getMixingWeights(h_dvector,i,mixWtSite1old_i,mixWtSite2old_i, diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index de6de61429..a0d937549f 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -166,6 +166,11 @@ class PairTableRXKokkos : public PairTable { KOKKOS_INLINE_FUNCTION void getMixingWeights(typename ArrayTypes::t_float_2d_randomread, int, double &, double &, double &, double &); + + Kokkos::View mixWtSite1old_; + Kokkos::View mixWtSite2old_; + Kokkos::View mixWtSite1_; + Kokkos::View mixWtSite2_; }; } -- GitLab From c877c07491e32160f42dbde04a7e34e5f6637b57 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 9 Jan 2017 16:21:32 -0700 Subject: [PATCH 063/337] progress towards custom compute functor which is needed to handle uCG contributions. --- src/KOKKOS/pair_table_rx_kokkos.cpp | 220 ++++++++++++++++++++++++++-- src/KOKKOS/pair_table_rx_kokkos.h | 76 +++++----- 2 files changed, 237 insertions(+), 59 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index bb6c034dc0..cc0a416ad9 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -90,6 +90,195 @@ void PairTableRXKokkos::compute(int eflag_in, int vflag_in) compute_style(eflag_in,vflag_in); } +template +template +PairTableRXKokkos::Full::Functor( + PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr): + c(*c_ptr),f(c.f),list(*list_ptr) +{} + +template +template +PairTableRXKokkos::Full::~Functor() { + c.cleanup_copy(); + list.clean_copy(); +} + +template +template +template +KOKKOS_INLINE_FUNCTION +EV_FLOAT +PairTableRXKokkos::Functor:: +compute_item(const int& ii) { + EV_FLOAT ev; + const int i = list.d_ilist[ii]; + const X_FLOAT xtmp = c.x(i,0); + const X_FLOAT ytmp = c.x(i,1); + const X_FLOAT ztmp = c.x(i,2); + const int itype = c.type(i); + + const AtomNeighborsConst jlist = list.get_neighbors_const(i); + const int jnum = list.d_numneigh[i]; + + double uCG_i = 0.0; + double uCGnew_i = 0.0; + double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; + + double mixWtSite1old_i = mixWtSite1old(i); + double mixWtSite2old_i = mixWtSite2old(i); + double mixWtSite1_i = mixWtSite1(i); + double mixWtSite2_i = mixWtSite2(i); + + for (int jj = 0; jj < jnum; jj++) { + int j = jlist(jj); + const F_FLOAT factor_lj = c.special_lj[sbmask(j)]; + j &= NEIGHMASK; + + const X_FLOAT delx = xtmp - c.x(j,0); + const X_FLOAT dely = ytmp - c.x(j,1); + const X_FLOAT delz = ztmp - c.x(j,2); + const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; + const int jtype = c.type(j); + + if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) { + double mixWtSite1old_j = mixWtSite1old[j]; + double mixWtSite2old_j = mixWtSite2old[j]; + double mixWtSite1_j = mixWtSite1[j]; + double mixWtSite2_j = mixWtSite2[j]; + + const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + + bool do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && + (NEWTON_PAIR || j < c.nlocal); + if (do_half) { + f(j,0) -= delx*fpair; + f(j,1) -= dely*fpair; + f(j,2) -= delz*fpair; + } + + auto evdwl = c.template compute_evdwl(rsq,i,j,itype,jtype); + + double evdwlOld; + if (isite1 == isite2) { + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; + evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; + } else { + evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + + sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl; + evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) + + sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl; + } + evdwlOld *= factor_lj; + evdwl *= factor_lj; + + uCG_i += 0.5*evdwlOld; + if (do_half) uCG(j) += 0.5*evdwlOld; + + uCGnew_i += 0.5*evdwl; + if (do_half) uCGnew(j) += 0.5*evdwl; + evdwl = evdwlOld; + + ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl; + + if (EVFLAG) ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + } + } + + uCG(i) += uCG_i; + uCGnew(i) += uCGnew_i; + + f(i,0) += fx_i; + f(i,1) += fy_i; + f(i,2) += fz_i; + + return ev; +} + +template +template +KOKKOS_INLINE_FUNCTION +void +PairTableRXKokkos::Functor:: +ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const +{ + const int EFLAG = c.eflag; + const int NEWTON_PAIR = c.newton_pair; + const int VFLAG = c.vflag_either; + + if (VFLAG) { + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + if (c.vflag_global) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR) { + ev.v[0] += v0; + ev.v[1] += v1; + ev.v[2] += v2; + ev.v[3] += v3; + ev.v[4] += v4; + ev.v[5] += v5; + } else { + if (i < c.nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (j < c.nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + } +} + +template +template +KOKKOS_INLINE_FUNCTION +void +PairTableRXKokkos::Functor:: +operator()(const int i) const { + if (c.newton_pair) compute_item<0,1>(i); + else compute_item<0,0>(i); +} + +template +template +KOKKOS_INLINE_FUNCTION +void +PairTableRXKokkos::Functor:: +operator()(const int i, value_type &energy_virial) const { + if (c.newton_pair) energy_virial += compute_item<1,1>(i); + else energy_virial += compute_item<1,0>(i); +} + template template void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) @@ -102,9 +291,10 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; + if (eflag_atom) error->all(FLERR, "pair table/rx/kk does not handle eflag_atom\n"); + if (vflag_atom) error->all(FLERR, "pair table/rx/kk does not handle vflag_atom\n"); + atomKK->sync(execution_space,datamask_read); - //k_cutsq.template sync(); - //k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -122,10 +312,10 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) // loop over neighbors of my atoms const int ntotal = atom->nlocal + atom->nghost; - mixWtSite1old_ = Kokkos::View("PairTableRxKokkos::mixWtSite1old", ntotal); - mixWtSite2old_ = Kokkos::View("PairTableRxKokkos::mixWtSite2old", ntotal); - mixWtSite1_ = Kokkos::View("PairTableRxKokkos::mixWtSite1", ntotal); - mixWtSite2_ = Kokkos::View("PairTableRxKokkos::mixWtSite2", ntotal); + mixWtSite1old_ = Kokkos::View("PairTableRXKokkos::mixWtSite1old", ntotal); + mixWtSite2old_ = Kokkos::View("PairTableRXKokkos::mixWtSite2old", ntotal); + mixWtSite1_ = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal); + mixWtSite2_ = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal); typename DAT::t_float_2d_randomread d_dvector = atomKK->k_dvector.view(); @@ -195,21 +385,21 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) } template -template +template KOKKOS_INLINE_FUNCTION F_FLOAT PairTableRXKokkos:: compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { union_int_float_t rsq_lookup; double fpair; const int tidx = d_table_const.tabindex(itype,jtype); - if (Specialisation::TabStyle == LOOKUP) { + if (TABSTYLE == LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); fpair = d_table_const.f(tidx,itable); - } else if (Specialisation::TabStyle == LINEAR) { + } else if (TABSTYLE == LINEAR) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); - } else if (Specialisation::TabStyle == SPLINE) { + } else if (TABSTYLE == SPLINE) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); const double a = 1.0 - b; @@ -230,23 +420,21 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c } template -template +template KOKKOS_INLINE_FUNCTION F_FLOAT PairTableRXKokkos:: compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; double evdwl; union_int_float_t rsq_lookup; const int tidx = d_table_const.tabindex(itype,jtype); - if (Specialisation::TabStyle == LOOKUP) { + if (TABSTYLE == LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); evdwl = d_table_const.e(tidx,itable); - } else if (Specialisation::TabStyle == LINEAR) { + } else if (TABSTYLE == LINEAR) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); - } else if (Specialisation::TabStyle == SPLINE) { + } else if (TABSTYLE == SPLINE) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); const double a = 1.0 - b; diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index a0d937549f..f717dc3f8a 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -33,7 +33,6 @@ class PairTableRXKokkos : public PairTable { using DAT = ArrayTypes; enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; - enum {COUL_FLAG=0}; typedef DeviceType device_type; PairTableRXKokkos(class LAMMPS *); @@ -111,48 +110,6 @@ class PairTableRXKokkos : public PairTable { KOKKOS_INLINE_FUNCTION F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; - template - KOKKOS_INLINE_FUNCTION - F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - return 0; - } - - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend void pair_virial_fdotr_compute(PairTableRXKokkos*); /* PairTableRX members */ @@ -171,6 +128,39 @@ class PairTableRXKokkos : public PairTable { Kokkos::View mixWtSite2old_; Kokkos::View mixWtSite1_; Kokkos::View mixWtSite2_; + + /* a duplicate of PairComputeFunctor to deal with uCG */ + template + struct Functor { + using device_type = DeviceType; + typedef EV_FLOAT value_type; + PairTableRXKokkos c; + // arrays are atomic for Half(Thread) neighbor style + Kokkos::View::value> > f; + Kokkos::View::value> > uCG; + Kokkos::View::value> > uCGnew; + NeighListKokkos list; + Functor(PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr); + ~Functor(); + KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { + return j >> SBBITS & 3; + } + template + KOKKOS_INLINE_FUNCTION + EV_FLOAT compute_item(const int&, + const NeighListKokkos&, const NoCoulTag&) const; + KOKKOS_INLINE_FUNCTION + ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const + KOKKOS_INLINE_FUNCTION + void operator()(const int) const; + KOKKOS_INLINE_FUNCTION + void operator()(const int, value_type&) const; + }; }; } -- GitLab From e4673d7fa80b40dca606c4cf85f92e2f6d2b098b Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 9 Jan 2017 16:36:25 -0700 Subject: [PATCH 064/337] fix compilation --- src/KOKKOS/pair_table_rx_kokkos.cpp | 52 +++++++++++++---------------- src/KOKKOS/pair_table_rx_kokkos.h | 10 +++--- 2 files changed, 28 insertions(+), 34 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index cc0a416ad9..26e335fcff 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -92,14 +92,14 @@ void PairTableRXKokkos::compute(int eflag_in, int vflag_in) template template -PairTableRXKokkos::Full::Functor( +PairTableRXKokkos::Functor::Functor( PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr): c(*c_ptr),f(c.f),list(*list_ptr) {} template template -PairTableRXKokkos::Full::~Functor() { +PairTableRXKokkos::Functor::~Functor() { c.cleanup_copy(); list.clean_copy(); } @@ -110,7 +110,7 @@ template KOKKOS_INLINE_FUNCTION EV_FLOAT PairTableRXKokkos::Functor:: -compute_item(const int& ii) { +compute_item(const int& ii) const { EV_FLOAT ev; const int i = list.d_ilist[ii]; const X_FLOAT xtmp = c.x(i,0); @@ -125,10 +125,10 @@ compute_item(const int& ii) { double uCGnew_i = 0.0; double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; - double mixWtSite1old_i = mixWtSite1old(i); - double mixWtSite2old_i = mixWtSite2old(i); - double mixWtSite1_i = mixWtSite1(i); - double mixWtSite2_i = mixWtSite2(i); + double mixWtSite1old_i = c.mixWtSite1old_(i); + double mixWtSite2old_i = c.mixWtSite2old_(i); + double mixWtSite1_i = c.mixWtSite1_(i); + double mixWtSite2_i = c.mixWtSite2_(i); for (int jj = 0; jj < jnum; jj++) { int j = jlist(jj); @@ -142,12 +142,12 @@ compute_item(const int& ii) { const int jtype = c.type(j); if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) { - double mixWtSite1old_j = mixWtSite1old[j]; - double mixWtSite2old_j = mixWtSite2old[j]; - double mixWtSite1_j = mixWtSite1[j]; - double mixWtSite2_j = mixWtSite2[j]; + double mixWtSite1old_j = c.mixWtSite1old_(j); + double mixWtSite2old_j = c.mixWtSite2old_(j); + double mixWtSite1_j = c.mixWtSite1_(j); + double mixWtSite2_j = c.mixWtSite2_(j); - const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); + const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); fx_i += delx*fpair; fy_i += dely*fpair; @@ -164,7 +164,7 @@ compute_item(const int& ii) { auto evdwl = c.template compute_evdwl(rsq,i,j,itype,jtype); double evdwlOld; - if (isite1 == isite2) { + if (c.isite1 == c.isite2) { evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; } else { @@ -324,48 +324,42 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) mixWtSite1_(i), mixWtSite2_(i)); }); + if (neighflag == N2) error->all(FLERR,"pair table/rx/kk can't handle N2 yet\n"); + EV_FLOAT ev; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { if (neighflag == FULL) { - PairComputeFunctor,FULL,false,S_TableCompute > - ff(this,(NeighListKokkos*) list); + Functor ff(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); else Kokkos::parallel_for(list->inum,ff); } else if (neighflag == HALFTHREAD) { - PairComputeFunctor,HALFTHREAD,false,S_TableCompute > - ff(this,(NeighListKokkos*) list); + Functor ff(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); else Kokkos::parallel_for(list->inum,ff); } else if (neighflag == HALF) { - PairComputeFunctor,HALF,false,S_TableCompute > - f(this,(NeighListKokkos*) list); + Functor f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == N2) { - PairComputeFunctor,N2,false,S_TableCompute > - f(this,(NeighListKokkos*) list); + Functor f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); else Kokkos::parallel_for(nlocal,f); } } else { if (neighflag == FULL) { - PairComputeFunctor,FULL,true,S_TableCompute > - f(this,(NeighListKokkos*) list); + Functor f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == HALFTHREAD) { - PairComputeFunctor,HALFTHREAD,true,S_TableCompute > - f(this,(NeighListKokkos*) list); + Functor f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == HALF) { - PairComputeFunctor,HALF,true,S_TableCompute > - f(this,(NeighListKokkos*) list); + Functor f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == N2) { - PairComputeFunctor,N2,true,S_TableCompute > - f(this,(NeighListKokkos*) list); + Functor f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); else Kokkos::parallel_for(nlocal,f); } diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index f717dc3f8a..c468461263 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -102,11 +102,11 @@ class PairTableRXKokkos : public PairTable { void create_kokkos_tables(); void cleanup_copy(); - template + template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; - template + template KOKKOS_INLINE_FUNCTION F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; @@ -150,12 +150,12 @@ class PairTableRXKokkos : public PairTable { } template KOKKOS_INLINE_FUNCTION - EV_FLOAT compute_item(const int&, - const NeighListKokkos&, const NoCoulTag&) const; + EV_FLOAT compute_item(const int&) const; KOKKOS_INLINE_FUNCTION + void ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, - const F_FLOAT &dely, const F_FLOAT &delz) const + const F_FLOAT &dely, const F_FLOAT &delz) const; KOKKOS_INLINE_FUNCTION void operator()(const int) const; KOKKOS_INLINE_FUNCTION -- GitLab From 5d5751be190b198c8e8c48526d40217e0c443255 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 10 Jan 2017 12:38:48 -0700 Subject: [PATCH 065/337] fix class name in PAIR_CLASS setup --- src/KOKKOS/pair_table_rx_kokkos.h | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index c468461263..de9ae20e35 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS -PairStyle(table/rx/kk,PairTableKokkos) -PairStyle(table/rx/kk/device,PairTableKokkos) -PairStyle(table/rx/kk/host,PairTableKokkos) +PairStyle(table/rx/kk,PairTableRXKokkos) +PairStyle(table/rx/kk/device,PairTableRXKokkos) +PairStyle(table/rx/kk/host,PairTableRXKokkos) #else -- GitLab From 55aa91be6b88670dc16658883e30bfe0710e695e Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 10 Jan 2017 13:07:22 -0700 Subject: [PATCH 066/337] copy uCG and uCGnew correctly --- src/KOKKOS/pair_table_rx_kokkos.cpp | 9 ++++++--- src/KOKKOS/pair_table_rx_kokkos.h | 2 ++ 2 files changed, 8 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 26e335fcff..0cb2f11efc 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -53,8 +53,9 @@ PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp) update_table = 0; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DVECTOR_MASK; - datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | + DVECTOR_MASK | UCG_MASK | UCGNEW_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK; h_table = new TableHost(); d_table = new TableDevice(); fractionalWeighting = true; @@ -94,7 +95,7 @@ template template PairTableRXKokkos::Functor::Functor( PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr): - c(*c_ptr),f(c.f),list(*list_ptr) + c(*c_ptr),f(c.f),uCG(c.uCG),uCGnew(c.uCGnew),list(*list_ptr) {} template @@ -301,6 +302,8 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) x = c_x = atomKK->k_x.view(); f = atomKK->k_f.view(); type = atomKK->k_type.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); nlocal = atom->nlocal; nall = atom->nlocal + atom->nghost; special_lj[0] = force->special_lj[0]; diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index de9ae20e35..ad8071800f 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -92,6 +92,8 @@ class PairTableRXKokkos : public PairTable { typename ArrayTypes::t_x_array_const c_x; typename ArrayTypes::t_f_array f; typename ArrayTypes::t_int_1d_randomread type; + typename ArrayTypes::t_efloat_1d uCG; + typename ArrayTypes::t_efloat_1d uCGnew; typename ArrayTypes::t_efloat_1d d_eatom; typename ArrayTypes::t_virial_array d_vatom; -- GitLab From d65676e981bdb5d8a9cc2c4dad9c8dfb09ea1d74 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 10 Jan 2017 16:08:55 -0700 Subject: [PATCH 067/337] make everything public to appease NVCC --- src/KOKKOS/pair_table_rx_kokkos.h | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index ad8071800f..ed0f0c2eb2 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -50,9 +50,6 @@ class PairTableRXKokkos : public PairTable { void init_style(); - - protected: - struct TableDeviceConst { typename ArrayTypes::t_ffloat_2d cutsq; typename ArrayTypes::t_int_2d tabindex; @@ -97,7 +94,6 @@ class PairTableRXKokkos : public PairTable { typename ArrayTypes::t_efloat_1d d_eatom; typename ArrayTypes::t_virial_array d_vatom; - protected: int nlocal,nall,eflag,vflag,neighflag,newton_pair; int update_table; @@ -163,6 +159,7 @@ class PairTableRXKokkos : public PairTable { KOKKOS_INLINE_FUNCTION void operator()(const int, value_type&) const; }; + }; } -- GitLab From 6a9a0e8c334f60ccc8a6e4a8ff19308cac09a156 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 09:25:13 -0700 Subject: [PATCH 068/337] tracking down some invalid reads... --- src/KOKKOS/Install.sh | 4 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 290 ++++++++++++++-------------- src/KOKKOS/pair_table_rx_kokkos.h | 4 +- 3 files changed, 148 insertions(+), 150 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index cfda7dbf94..e76f62d65d 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -28,8 +28,8 @@ action () { # force rebuild of files with LMP_KOKKOS switch -touch ../accelerator_kokkos.h -touch ../memory.h +#touch ../accelerator_kokkos.h +#touch ../memory.h # list of files with optional dependcies diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 0cb2f11efc..6c7c7b0efe 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -94,15 +94,15 @@ void PairTableRXKokkos::compute(int eflag_in, int vflag_in) template template PairTableRXKokkos::Functor::Functor( - PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr): - c(*c_ptr),f(c.f),uCG(c.uCG),uCGnew(c.uCGnew),list(*list_ptr) + PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr)//: +//c(*c_ptr),f(c.f),uCG(c.uCG),uCGnew(c.uCGnew),list(*list_ptr) {} template template PairTableRXKokkos::Functor::~Functor() { - c.cleanup_copy(); - list.clean_copy(); +//c.cleanup_copy(); +//list.clean_copy(); } template @@ -113,89 +113,89 @@ EV_FLOAT PairTableRXKokkos::Functor:: compute_item(const int& ii) const { EV_FLOAT ev; - const int i = list.d_ilist[ii]; - const X_FLOAT xtmp = c.x(i,0); - const X_FLOAT ytmp = c.x(i,1); - const X_FLOAT ztmp = c.x(i,2); - const int itype = c.type(i); - - const AtomNeighborsConst jlist = list.get_neighbors_const(i); - const int jnum = list.d_numneigh[i]; - - double uCG_i = 0.0; - double uCGnew_i = 0.0; - double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; - - double mixWtSite1old_i = c.mixWtSite1old_(i); - double mixWtSite2old_i = c.mixWtSite2old_(i); - double mixWtSite1_i = c.mixWtSite1_(i); - double mixWtSite2_i = c.mixWtSite2_(i); - - for (int jj = 0; jj < jnum; jj++) { - int j = jlist(jj); - const F_FLOAT factor_lj = c.special_lj[sbmask(j)]; - j &= NEIGHMASK; - - const X_FLOAT delx = xtmp - c.x(j,0); - const X_FLOAT dely = ytmp - c.x(j,1); - const X_FLOAT delz = ztmp - c.x(j,2); - const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; - const int jtype = c.type(j); - - if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) { - double mixWtSite1old_j = c.mixWtSite1old_(j); - double mixWtSite2old_j = c.mixWtSite2old_(j); - double mixWtSite1_j = c.mixWtSite1_(j); - double mixWtSite2_j = c.mixWtSite2_(j); - - const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); - - fx_i += delx*fpair; - fy_i += dely*fpair; - fz_i += delz*fpair; - - bool do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && - (NEWTON_PAIR || j < c.nlocal); - if (do_half) { - f(j,0) -= delx*fpair; - f(j,1) -= dely*fpair; - f(j,2) -= delz*fpair; - } - - auto evdwl = c.template compute_evdwl(rsq,i,j,itype,jtype); - - double evdwlOld; - if (c.isite1 == c.isite2) { - evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; - evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; - } else { - evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + - sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl; - evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) + - sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl; - } - evdwlOld *= factor_lj; - evdwl *= factor_lj; - - uCG_i += 0.5*evdwlOld; - if (do_half) uCG(j) += 0.5*evdwlOld; - - uCGnew_i += 0.5*evdwl; - if (do_half) uCGnew(j) += 0.5*evdwl; - evdwl = evdwlOld; - - ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl; - - if (EVFLAG) ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); - } - } - - uCG(i) += uCG_i; - uCGnew(i) += uCGnew_i; - - f(i,0) += fx_i; - f(i,1) += fy_i; - f(i,2) += fz_i; +//const int i = list.d_ilist[ii]; +//const X_FLOAT xtmp = c.x(i,0); +//const X_FLOAT ytmp = c.x(i,1); +//const X_FLOAT ztmp = c.x(i,2); +//const int itype = c.type(i); + +//const AtomNeighborsConst jlist = list.get_neighbors_const(i); +//const int jnum = list.d_numneigh[i]; + +//double uCG_i = 0.0; +//double uCGnew_i = 0.0; +//double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; + +//double mixWtSite1old_i = c.mixWtSite1old_(i); +//double mixWtSite2old_i = c.mixWtSite2old_(i); +//double mixWtSite1_i = c.mixWtSite1_(i); +//double mixWtSite2_i = c.mixWtSite2_(i); + +//for (int jj = 0; jj < jnum; jj++) { +// int j = jlist(jj); +// const F_FLOAT factor_lj = c.special_lj[sbmask(j)]; +// j &= NEIGHMASK; + +// const X_FLOAT delx = xtmp - c.x(j,0); +// const X_FLOAT dely = ytmp - c.x(j,1); +// const X_FLOAT delz = ztmp - c.x(j,2); +// const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; +// const int jtype = c.type(j); + +// if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) { +// double mixWtSite1old_j = c.mixWtSite1old_(j); +// double mixWtSite2old_j = c.mixWtSite2old_(j); +// double mixWtSite1_j = c.mixWtSite1_(j); +// double mixWtSite2_j = c.mixWtSite2_(j); + +// const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); + +// fx_i += delx*fpair; +// fy_i += dely*fpair; +// fz_i += delz*fpair; + +// bool do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && +// (NEWTON_PAIR || j < c.nlocal); +// if (do_half) { +// f(j,0) -= delx*fpair; +// f(j,1) -= dely*fpair; +// f(j,2) -= delz*fpair; +// } + +// auto evdwl = c.template compute_evdwl(rsq,i,j,itype,jtype); + +// double evdwlOld; +// if (c.isite1 == c.isite2) { +// evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; +// evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; +// } else { +// evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + +// sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl; +// evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) + +// sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl; +// } +// evdwlOld *= factor_lj; +// evdwl *= factor_lj; + +// uCG_i += 0.5*evdwlOld; +// if (do_half) uCG(j) += 0.5*evdwlOld; + +// uCGnew_i += 0.5*evdwl; +// if (do_half) uCGnew(j) += 0.5*evdwl; +// evdwl = evdwlOld; + +// ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl; + +// if (EVFLAG) ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); +// } +//} + +//uCG(i) += uCG_i; +//uCGnew(i) += uCGnew_i; + +//f(i,0) += fx_i; +//f(i,1) += fy_i; +//f(i,2) += fz_i; return ev; } @@ -209,55 +209,55 @@ ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const { - const int EFLAG = c.eflag; - const int NEWTON_PAIR = c.newton_pair; - const int VFLAG = c.vflag_either; - - if (VFLAG) { - const E_FLOAT v0 = delx*delx*fpair; - const E_FLOAT v1 = dely*dely*fpair; - const E_FLOAT v2 = delz*delz*fpair; - const E_FLOAT v3 = delx*dely*fpair; - const E_FLOAT v4 = delx*delz*fpair; - const E_FLOAT v5 = dely*delz*fpair; - - if (c.vflag_global) { - if (NEIGHFLAG!=FULL) { - if (NEWTON_PAIR) { - ev.v[0] += v0; - ev.v[1] += v1; - ev.v[2] += v2; - ev.v[3] += v3; - ev.v[4] += v4; - ev.v[5] += v5; - } else { - if (i < c.nlocal) { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - if (j < c.nlocal) { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - } - } else { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - } - } +//const int EFLAG = c.eflag; +//const int NEWTON_PAIR = c.newton_pair; +//const int VFLAG = c.vflag_either; + +//if (VFLAG) { +// const E_FLOAT v0 = delx*delx*fpair; +// const E_FLOAT v1 = dely*dely*fpair; +// const E_FLOAT v2 = delz*delz*fpair; +// const E_FLOAT v3 = delx*dely*fpair; +// const E_FLOAT v4 = delx*delz*fpair; +// const E_FLOAT v5 = dely*delz*fpair; + +// if (c.vflag_global) { +// if (NEIGHFLAG!=FULL) { +// if (NEWTON_PAIR) { +// ev.v[0] += v0; +// ev.v[1] += v1; +// ev.v[2] += v2; +// ev.v[3] += v3; +// ev.v[4] += v4; +// ev.v[5] += v5; +// } else { +// if (i < c.nlocal) { +// ev.v[0] += 0.5*v0; +// ev.v[1] += 0.5*v1; +// ev.v[2] += 0.5*v2; +// ev.v[3] += 0.5*v3; +// ev.v[4] += 0.5*v4; +// ev.v[5] += 0.5*v5; +// } +// if (j < c.nlocal) { +// ev.v[0] += 0.5*v0; +// ev.v[1] += 0.5*v1; +// ev.v[2] += 0.5*v2; +// ev.v[3] += 0.5*v3; +// ev.v[4] += 0.5*v4; +// ev.v[5] += 0.5*v5; +// } +// } +// } else { +// ev.v[0] += 0.5*v0; +// ev.v[1] += 0.5*v1; +// ev.v[2] += 0.5*v2; +// ev.v[3] += 0.5*v3; +// ev.v[4] += 0.5*v4; +// ev.v[5] += 0.5*v5; +// } +// } +//} } template @@ -266,8 +266,8 @@ KOKKOS_INLINE_FUNCTION void PairTableRXKokkos::Functor:: operator()(const int i) const { - if (c.newton_pair) compute_item<0,1>(i); - else compute_item<0,0>(i); +//if (c.newton_pair) compute_item<0,1>(i); +//else compute_item<0,0>(i); } template @@ -276,8 +276,8 @@ KOKKOS_INLINE_FUNCTION void PairTableRXKokkos::Functor:: operator()(const int i, value_type &energy_virial) const { - if (c.newton_pair) energy_virial += compute_item<1,1>(i); - else energy_virial += compute_item<1,0>(i); +//if (c.newton_pair) energy_virial += compute_item<1,1>(i); +//else energy_virial += compute_item<1,0>(i); } template @@ -322,10 +322,10 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) typename DAT::t_float_2d_randomread d_dvector = atomKK->k_dvector.view(); - Kokkos::parallel_for(ntotal, LAMMPS_LAMBDA(int i) { - getMixingWeights(d_dvector, i, mixWtSite1old_(i), mixWtSite2old_(i), - mixWtSite1_(i), mixWtSite2_(i)); - }); +//Kokkos::parallel_for(ntotal, LAMMPS_LAMBDA(int i) { +// getMixingWeights(d_dvector, i, mixWtSite1old_(i), mixWtSite2old_(i), +// mixWtSite1_(i), mixWtSite2_(i)); +//}); if (neighflag == N2) error->all(FLERR,"pair table/rx/kk can't handle N2 yet\n"); @@ -971,8 +971,6 @@ void PairTableRXKokkos::getMixingWeights( nTotal += dvector(ispecies,id); nTotalOld += dvector(ispecies+nspecies,id); } - if(nTotal < MY_EPSILON || nTotalOld < MY_EPSILON) - error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); if (isOneFluid(isite1) == false){ nMoleculesOld1 = dvector(isite1+nspecies,id); diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index ed0f0c2eb2..b71f57076d 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -132,7 +132,7 @@ class PairTableRXKokkos : public PairTable { struct Functor { using device_type = DeviceType; typedef EV_FLOAT value_type; - PairTableRXKokkos c; + //PairTableRXKokkos c; // arrays are atomic for Half(Thread) neighbor style Kokkos::View::value> > f; @@ -140,7 +140,7 @@ class PairTableRXKokkos : public PairTable { device_type,Kokkos::MemoryTraits::value> > uCG; Kokkos::View::value> > uCGnew; - NeighListKokkos list; + //NeighListKokkos list; Functor(PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr); ~Functor(); KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { -- GitLab From b5ff41f5efedd0aea4674263c7f4d620308e3100 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 11:10:33 -0700 Subject: [PATCH 069/337] made MixingWeights code non-member CUDA was simply giving too many errors dealing with captures of member variables. --- src/KOKKOS/pair_table_rx_kokkos.cpp | 199 ++++++++++++++++------------ 1 file changed, 114 insertions(+), 85 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 6c7c7b0efe..63db613538 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -31,6 +31,7 @@ #include "error.h" #include "atom_masks.h" #include "fix.h" +#include using namespace LAMMPS_NS; @@ -45,6 +46,92 @@ enum{NONE,RLINEAR,RSQ,BMP}; #define OneFluidValue (-1) #define isOneFluid(_site_) ( (_site_) == OneFluidValue ) +template +KOKKOS_INLINE_FUNCTION +void getMixingWeights( + typename ArrayTypes::t_float_2d_randomread dvector, + int nspecies, + int isite1, int isite2, + bool fractionalWeighting, + int id, + double &mixWtSite1old, double &mixWtSite2old, + double &mixWtSite1, double &mixWtSite2) { + double fractionOFAold, fractionOFA; + double fractionOld1, fraction1; + double fractionOld2, fraction2; + double nMoleculesOFAold, nMoleculesOFA; + double nMoleculesOld1, nMolecules1; + double nMoleculesOld2, nMolecules2; + double nTotal, nTotalOld; + + nTotal = 0.0; + nTotalOld = 0.0; + assert(id >= 0); + assert(id < dvector.dimension_1()); + for (int ispecies = 0; ispecies < nspecies; ++ispecies){ + assert(ispecies < dvector.dimension_0()); + nTotal += dvector(ispecies,id); + assert(ispecies+nspecies < dvector.dimension_0()); + nTotalOld += dvector(ispecies+nspecies,id); + } + + assert(isite1 >= 0); + assert(isite1 < nspecies); + assert(isite2 >= 0); + assert(isite2 < nspecies); + if (isOneFluid(isite1) == false){ + nMoleculesOld1 = dvector(isite1+nspecies,id); + nMolecules1 = dvector(isite1,id); + fractionOld1 = nMoleculesOld1/nTotalOld; + fraction1 = nMolecules1/nTotal; + } + if (isOneFluid(isite2) == false){ + nMoleculesOld2 = dvector(isite2+nspecies,id); + nMolecules2 = dvector(isite2,id); + fractionOld2 = nMoleculesOld2/nTotalOld; + fraction2 = nMolecules2/nTotal; + } + + if (isOneFluid(isite1) || isOneFluid(isite2)){ + nMoleculesOFAold = 0.0; + nMoleculesOFA = 0.0; + fractionOFAold = 0.0; + fractionOFA = 0.0; + + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + if (isite1 == ispecies || isite2 == ispecies) continue; + nMoleculesOFAold += dvector(ispecies+nspecies,id); + nMoleculesOFA += dvector(ispecies,id); + fractionOFAold += dvector(ispecies+nspecies,id)/nTotalOld; + fractionOFA += dvector(ispecies,id)/nTotal; + } + if(isOneFluid(isite1)){ + nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); + fractionOld1 = fractionOFAold; + fraction1 = fractionOFA; + } + if(isOneFluid(isite2)){ + nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); + fractionOld2 = fractionOFAold; + fraction2 = fractionOFA; + } + } + + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } +} + /* ---------------------------------------------------------------------- */ template @@ -280,6 +367,24 @@ operator()(const int i, value_type &energy_virial) const { //else energy_virial += compute_item<1,0>(i); } +template +static void getAllMixingWeights( + int ntotal, + typename ArrayTypes::t_float_2d_randomread dvector, + int nspecies, + int isite1, int isite2, + bool fractionalWeighting, + Kokkos::View mixWtSite1old, + Kokkos::View mixWtSite2old, + Kokkos::View mixWtSite1, + Kokkos::View mixWtSite2) { + Kokkos::parallel_for(ntotal, + LAMMPS_LAMBDA(int i) { + getMixingWeights(dvector,nspecies,isite1,isite2,fractionalWeighting, + i, mixWtSite1old(i), mixWtSite2old(i), mixWtSite1(i), mixWtSite2(i)); + }); +} + template template void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) @@ -320,12 +425,9 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) mixWtSite1_ = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal); mixWtSite2_ = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal); - typename DAT::t_float_2d_randomread d_dvector = atomKK->k_dvector.view(); - -//Kokkos::parallel_for(ntotal, LAMMPS_LAMBDA(int i) { -// getMixingWeights(d_dvector, i, mixWtSite1old_(i), mixWtSite2old_(i), -// mixWtSite1_(i), mixWtSite2_(i)); -//}); + getAllMixingWeights(ntotal, atomKK->k_dvector.template view(), + nspecies, isite1, isite2, fractionalWeighting, + mixWtSite1old_, mixWtSite2old_, mixWtSite1_, mixWtSite2_); if (neighflag == N2) error->all(FLERR,"pair table/rx/kk can't handle N2 yet\n"); @@ -848,9 +950,13 @@ double PairTableRXKokkos::single(int i, int j, int itype, int jtype, atomKK->k_dvector.template sync(); typename ArrayTypes::t_float_2d_randomread h_dvector = atomKK->k_dvector.view(); - getMixingWeights(h_dvector,i,mixWtSite1old_i,mixWtSite2old_i, + getMixingWeights(h_dvector, + nspecies, isite1, isite2, fractionalWeighting, + i,mixWtSite1old_i,mixWtSite2old_i, mixWtSite1_i,mixWtSite2_i); - getMixingWeights(h_dvector,j,mixWtSite1old_j,mixWtSite2old_j, + getMixingWeights(h_dvector, + nspecies, isite1, isite2, fractionalWeighting, + j,mixWtSite1old_j,mixWtSite2old_j, mixWtSite1_j,mixWtSite2_j); if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff"); @@ -948,83 +1054,6 @@ void PairTableRXKokkos::cleanup_copy() { vatom = NULL; h_table=NULL; d_table=NULL; } - -template -template -KOKKOS_INLINE_FUNCTION -void PairTableRXKokkos::getMixingWeights( - typename ArrayTypes::t_float_2d_randomread dvector, - int id, - double &mixWtSite1old, double &mixWtSite2old, - double &mixWtSite1, double &mixWtSite2) { - double fractionOFAold, fractionOFA; - double fractionOld1, fraction1; - double fractionOld2, fraction2; - double nMoleculesOFAold, nMoleculesOFA; - double nMoleculesOld1, nMolecules1; - double nMoleculesOld2, nMolecules2; - double nTotal, nTotalOld; - - nTotal = 0.0; - nTotalOld = 0.0; - for (int ispecies = 0; ispecies < nspecies; ++ispecies){ - nTotal += dvector(ispecies,id); - nTotalOld += dvector(ispecies+nspecies,id); - } - - if (isOneFluid(isite1) == false){ - nMoleculesOld1 = dvector(isite1+nspecies,id); - nMolecules1 = dvector(isite1,id); - fractionOld1 = nMoleculesOld1/nTotalOld; - fraction1 = nMolecules1/nTotal; - } - if (isOneFluid(isite2) == false){ - nMoleculesOld2 = dvector(isite2+nspecies,id); - nMolecules2 = dvector(isite2,id); - fractionOld2 = nMoleculesOld2/nTotalOld; - fraction2 = nMolecules2/nTotal; - } - - if (isOneFluid(isite1) || isOneFluid(isite2)){ - nMoleculesOFAold = 0.0; - nMoleculesOFA = 0.0; - fractionOFAold = 0.0; - fractionOFA = 0.0; - - for (int ispecies = 0; ispecies < nspecies; ispecies++){ - if (isite1 == ispecies || isite2 == ispecies) continue; - nMoleculesOFAold += dvector(ispecies+nspecies,id); - nMoleculesOFA += dvector(ispecies,id); - fractionOFAold += dvector(ispecies+nspecies,id)/nTotalOld; - fractionOFA += dvector(ispecies,id)/nTotal; - } - if(isOneFluid(isite1)){ - nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); - nMolecules1 = 1.0-(nTotal-nMoleculesOFA); - fractionOld1 = fractionOFAold; - fraction1 = fractionOFA; - } - if(isOneFluid(isite2)){ - nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); - nMolecules2 = 1.0-(nTotal-nMoleculesOFA); - fractionOld2 = fractionOFAold; - fraction2 = fractionOFA; - } - } - - if(fractionalWeighting){ - mixWtSite1old = fractionOld1; - mixWtSite1 = fraction1; - mixWtSite2old = fractionOld2; - mixWtSite2 = fraction2; - } else { - mixWtSite1old = nMoleculesOld1; - mixWtSite1 = nMolecules1; - mixWtSite2old = nMoleculesOld2; - mixWtSite2 = nMolecules2; - } -} - namespace LAMMPS_NS { template class PairTableRXKokkos; #ifdef KOKKOS_HAVE_CUDA -- GitLab From cb9fdf7801bed0d31e08286fee04655f13ea0435 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 11:44:54 -0700 Subject: [PATCH 070/337] starting to separate compute_item from the class --- src/KOKKOS/neigh_list_kokkos.h | 10 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 241 ++++++++++++++++++---------- src/KOKKOS/pair_table_rx_kokkos.h | 7 - 3 files changed, 163 insertions(+), 95 deletions(-) diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index 45e768927c..32e6e704ae 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -48,7 +48,7 @@ class AtomNeighborsConst const int num_neighs; KOKKOS_INLINE_FUNCTION - AtomNeighborsConst(int* const & firstneigh, const int & _num_neighs, + AtomNeighborsConst(const int* const & firstneigh, const int & _num_neighs, const int & stride): _firstneigh(firstneigh), num_neighs(_num_neighs), _stride(stride) {}; KOKKOS_INLINE_FUNCTION @@ -87,6 +87,14 @@ public: &d_neighbors(i,1)-&d_neighbors(i,0)); } + KOKKOS_INLINE_FUNCTION + static AtomNeighborsConst static_neighbors_const(int i, + typename ArrayTypes::t_neighbors_2d_const d_neighbors, + typename ArrayTypes::t_int_1d d_numneigh) { + return AtomNeighborsConst(&d_neighbors(i,0),d_numneigh(i), + &d_neighbors(i,1)-&d_neighbors(i,0)); + } + KOKKOS_INLINE_FUNCTION AtomNeighborsConst get_neighbors_const(const int &i) const { return AtomNeighborsConst(&d_neighbors(i,0),d_numneigh(i), diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 63db613538..c96da87d2f 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -31,6 +31,7 @@ #include "error.h" #include "atom_masks.h" #include "fix.h" +#include "kokkos_few.h" #include using namespace LAMMPS_NS; @@ -192,101 +193,167 @@ PairTableRXKokkos::Functor::~Functor //list.clean_copy(); } -template -template -template +KOKKOS_INLINE_FUNCTION static int sbmask(const int& j) const +{ + return j >> SBBITS & 3; +} + +template KOKKOS_INLINE_FUNCTION -EV_FLOAT -PairTableRXKokkos::Functor:: -compute_item(const int& ii) const { +static EV_FLOAT compute_item(int ii, + typename ArrayTypes::t_in_1d_const d_ilist, + typename ArrayTypes::t_neighbors_2d_const d_neighbors, + typename ArrayTypes::t_in_1d_const d_numneigh, + typename ArrayTypes::t_x_array_randomread x, + typename ArrayTypes::t_int_1d_randomread type, + Kokkos::View mixWtSite1old, + Kokkos::View mixWtSite2old, + Kokkos::View mixWtSite1, + Kokkos::View mixWtSite2, + Few special_lj, + Few, MAX_TYPES_STACKPARAMS+1> m_cutsq, + typename ArrayTypes::t_ffloat_2d d_cutsq, + Kokkos::View::t_f_array::array_layout, + DeviceType, + Kokkos::MemoryTraits::value> > f; + Kokkos::View::value> > uCG; + Kokkos::View::value> > uCGnew; + ) { EV_FLOAT ev; -//const int i = list.d_ilist[ii]; -//const X_FLOAT xtmp = c.x(i,0); -//const X_FLOAT ytmp = c.x(i,1); -//const X_FLOAT ztmp = c.x(i,2); -//const int itype = c.type(i); - -//const AtomNeighborsConst jlist = list.get_neighbors_const(i); -//const int jnum = list.d_numneigh[i]; - -//double uCG_i = 0.0; -//double uCGnew_i = 0.0; -//double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; - -//double mixWtSite1old_i = c.mixWtSite1old_(i); -//double mixWtSite2old_i = c.mixWtSite2old_(i); -//double mixWtSite1_i = c.mixWtSite1_(i); -//double mixWtSite2_i = c.mixWtSite2_(i); - -//for (int jj = 0; jj < jnum; jj++) { -// int j = jlist(jj); -// const F_FLOAT factor_lj = c.special_lj[sbmask(j)]; -// j &= NEIGHMASK; - -// const X_FLOAT delx = xtmp - c.x(j,0); -// const X_FLOAT dely = ytmp - c.x(j,1); -// const X_FLOAT delz = ztmp - c.x(j,2); -// const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; -// const int jtype = c.type(j); - -// if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) { -// double mixWtSite1old_j = c.mixWtSite1old_(j); -// double mixWtSite2old_j = c.mixWtSite2old_(j); -// double mixWtSite1_j = c.mixWtSite1_(j); -// double mixWtSite2_j = c.mixWtSite2_(j); - -// const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); - -// fx_i += delx*fpair; -// fy_i += dely*fpair; -// fz_i += delz*fpair; - -// bool do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && -// (NEWTON_PAIR || j < c.nlocal); -// if (do_half) { -// f(j,0) -= delx*fpair; -// f(j,1) -= dely*fpair; -// f(j,2) -= delz*fpair; -// } - -// auto evdwl = c.template compute_evdwl(rsq,i,j,itype,jtype); - -// double evdwlOld; -// if (c.isite1 == c.isite2) { -// evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; -// evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; -// } else { -// evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + -// sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl; -// evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) + -// sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl; -// } -// evdwlOld *= factor_lj; -// evdwl *= factor_lj; - -// uCG_i += 0.5*evdwlOld; -// if (do_half) uCG(j) += 0.5*evdwlOld; - -// uCGnew_i += 0.5*evdwl; -// if (do_half) uCGnew(j) += 0.5*evdwl; -// evdwl = evdwlOld; - -// ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl; - -// if (EVFLAG) ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); -// } -//} + auto i = d_ilist(ii); + auto xtmp = x(i,0); + auto ytmp = x(i,1); + auto ztmp = x(i,2); + auto itype = type(i); + + auto jlist = NeighListKokkos::static_neighbors_const(i, + d_neighbors, d_numneigh); + auto jnum = d_numneigh(i); + + double uCG_i = 0.0; + double uCGnew_i = 0.0; + double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; + + auto mixWtSite1old_i = mixWtSite1old(i); + auto mixWtSite2old_i = mixWtSite2old(i); + auto mixWtSite1_i = mixWtSite1(i); + auto mixWtSite2_i = mixWtSite2(i); + + for (int jj = 0; jj < jnum; jj++) { + auto j = jlist(jj); + const F_FLOAT factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + auto delx = xtmp - x(j,0); + auto dely = ytmp - x(j,1); + auto delz = ztmp - x(j,2); + auto rsq = delx*delx + dely*dely + delz*delz; + auto jtype = type(j); + + if(rsq < (STACKPARAMS ? m_cutsq[itype][jtype] : d_cutsq(itype,jtype))) { + auto mixWtSite1old_j = mixWtSite1old_(j); + auto mixWtSite2old_j = mixWtSite2old_(j); + auto mixWtSite1_j = mixWtSite1_(j); + auto mixWtSite2_j = mixWtSite2_(j); + + auto fpair = factor_lj * compute_fpair( + rsq,i,j,itype,jtype); + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + + auto do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && + (NEWTON_PAIR || j < c.nlocal); + if (do_half) { + f(j,0) -= delx*fpair; + f(j,1) -= dely*fpair; + f(j,2) -= delz*fpair; + } + + auto evdwl = compute_evdwl( + rsq,i,j,itype,jtype); + + double evdwlOld; + if (c.isite1 == c.isite2) { + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; + evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; + } else { + evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + + sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl; + evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) + + sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl; + } + evdwlOld *= factor_lj; + evdwl *= factor_lj; + + uCG_i += 0.5*evdwlOld; + if (do_half) uCG(j) += 0.5*evdwlOld; + + uCGnew_i += 0.5*evdwl; + if (do_half) uCGnew(j) += 0.5*evdwl; + evdwl = evdwlOld; + + ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl; + + if (EVFLAG) { + ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + } + } + } -//uCG(i) += uCG_i; -//uCGnew(i) += uCGnew_i; + uCG(i) += uCG_i; + uCGnew(i) += uCGnew_i; -//f(i,0) += fx_i; -//f(i,1) += fy_i; -//f(i,2) += fz_i; + f(i,0) += fx_i; + f(i,1) += fy_i; + f(i,2) += fz_i; return ev; } +template +static void compute_all_items( + int eflag, int vflag, + int newton_pair, + EV_FLOAT& ev, + Kokkos::View mixWtSite1old, + Kokkos::View mixWtSite2old, + Kokkos::View mixWtSite1, + Kokkos::View mixWtSite2, + int inum, + if (eflag || vflag) { + Kokkos::parallel_reduce(inum, + LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) { + if (newton_pair) { + energy_virial += + compute_item( + ); + } else { + energy_virial += + compute_item( + ); + energy_virial += compute_item<1,0>(i); + } + }, ev); + } else { + Kokkos::parallel_for(inum, + LAMMPS_LAMBDA(int i) { + if (newton_pair) { + compute_item( + ); + } else { + compute_item( + ); + } + }, ev); + } +} + template template KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index b71f57076d..33f96d4c32 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -85,10 +85,8 @@ class PairTableRXKokkos : public PairTable { virtual void allocate(); void compute_table(Table *); - typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_x_array_const c_x; typename ArrayTypes::t_f_array f; - typename ArrayTypes::t_int_1d_randomread type; typename ArrayTypes::t_efloat_1d uCG; typename ArrayTypes::t_efloat_1d uCGnew; typename ArrayTypes::t_efloat_1d d_eatom; @@ -117,11 +115,6 @@ class PairTableRXKokkos : public PairTable { int isite1, isite2; bool fractionalWeighting; - template - KOKKOS_INLINE_FUNCTION - void getMixingWeights(typename ArrayTypes::t_float_2d_randomread, - int, double &, double &, double &, double &); - Kokkos::View mixWtSite1old_; Kokkos::View mixWtSite2old_; Kokkos::View mixWtSite1_; -- GitLab From c2bb20e60f8396158f6f712386a54a75b7d5ac43 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 11:54:01 -0700 Subject: [PATCH 071/337] made compute_fpair a free function as well --- src/KOKKOS/pair_table_rx_kokkos.cpp | 81 +++++++++++++++-------------- src/KOKKOS/pair_table_rx_kokkos.h | 4 -- 2 files changed, 43 insertions(+), 42 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index c96da87d2f..26c5de87e4 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -198,6 +198,40 @@ KOKKOS_INLINE_FUNCTION static int sbmask(const int& j) const return j >> SBBITS & 3; } +template +KOKKOS_INLINE_FUNCTION +static F_FLOAT +compute_fpair(F_FLOAT rsq, + int itype, int jtype, + PairTableRXKokkos::TableDeviceConst d_table_const, + ) { + union_int_float_t rsq_lookup; + double fpair; + const int tidx = d_table_const.tabindex(itype,jtype); + if (TABSTYLE == LOOKUP) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + fpair = d_table_const.f(tidx,itable); + } else if (TABSTYLE == LINEAR) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); + } else if (TABSTYLE == SPLINE) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + const double a = 1.0 - b; + fpair = a * d_table_const.f(tidx,itable) + b * d_table_const.f(tidx,itable+1) + + ((a*a*a-a)*d_table_const.f2(tidx,itable) + (b*b*b-b)*d_table_const.f2(tidx,itable+1)) * + d_table_const.deltasq6(tidx); + } else { + rsq_lookup.f = rsq; + int itable = rsq_lookup.i & d_table_const.nmask(tidx); + itable >>= d_table_const.nshiftbits(tidx); + const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); + fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); + } + return fpair; +} + template KOKKOS_INLINE_FUNCTION @@ -222,6 +256,8 @@ static EV_FLOAT compute_item(int ii, device_type,Kokkos::MemoryTraits::value> > uCG; Kokkos::View::value> > uCGnew; + int isite1, int isite2, + PairTableRXKokkos::TableDeviceConst d_table_const, ) { EV_FLOAT ev; auto i = d_ilist(ii); @@ -260,8 +296,12 @@ static EV_FLOAT compute_item(int ii, auto mixWtSite1_j = mixWtSite1_(j); auto mixWtSite2_j = mixWtSite2_(j); - auto fpair = factor_lj * compute_fpair( - rsq,i,j,itype,jtype); + auto fpair = factor_lj * compute_fpair( + rsq,itype,jtype,d_table_const); + + if (isite1 == isite2) fpair *= sqrt(mixWtSite1old_i * mixWtSite2old_j); + else fpair *= (sqrt(mixWtSite1old_i * mixWtSite2old_j) + + sqrt(mixWtSite2old_i * mixWtSite1old_j)); fx_i += delx*fpair; fy_i += dely*fpair; @@ -279,7 +319,7 @@ static EV_FLOAT compute_item(int ii, rsq,i,j,itype,jtype); double evdwlOld; - if (c.isite1 == c.isite2) { + if (isite1 == isite2) { evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; } else { @@ -550,41 +590,6 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (vflag_fdotr) pair_virial_fdotr_compute(this); } -template -template -KOKKOS_INLINE_FUNCTION -F_FLOAT PairTableRXKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - union_int_float_t rsq_lookup; - double fpair; - const int tidx = d_table_const.tabindex(itype,jtype); - if (TABSTYLE == LOOKUP) { - const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - fpair = d_table_const.f(tidx,itable); - } else if (TABSTYLE == LINEAR) { - const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); - fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); - } else if (TABSTYLE == SPLINE) { - const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); - const double a = 1.0 - b; - fpair = a * d_table_const.f(tidx,itable) + b * d_table_const.f(tidx,itable+1) + - ((a*a*a-a)*d_table_const.f2(tidx,itable) + (b*b*b-b)*d_table_const.f2(tidx,itable+1)) * - d_table_const.deltasq6(tidx); - } else { - rsq_lookup.f = rsq; - int itable = rsq_lookup.i & d_table_const.nmask(tidx); - itable >>= d_table_const.nshiftbits(tidx); - const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); - fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); - } - if (isite1 == isite2) fpair *= sqrt(mixWtSite1old_(i) * mixWtSite2old_(j)); - else fpair *= (sqrt(mixWtSite1old_(i) * mixWtSite2old_(j)) + - sqrt(mixWtSite2old_(i) * mixWtSite1old_(j))); - return fpair; -} - template template KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 33f96d4c32..b2814adcec 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -98,10 +98,6 @@ class PairTableRXKokkos : public PairTable { void create_kokkos_tables(); void cleanup_copy(); - template - KOKKOS_INLINE_FUNCTION - F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; -- GitLab From 41804ff52464f6c60ae3a0b32ead2f0a5386d733 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 12:42:05 -0700 Subject: [PATCH 072/337] progress converting compute_style --- src/KOKKOS/pair_table_rx_kokkos.cpp | 234 +++++++++++++++------------- src/KOKKOS/pair_table_rx_kokkos.h | 11 +- 2 files changed, 126 insertions(+), 119 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 26c5de87e4..a9703dd927 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -232,10 +232,48 @@ compute_fpair(F_FLOAT rsq, return fpair; } +template +KOKKOS_INLINE_FUNCTION +static F_FLOAT +compute_evdwl( + F_FLOAT rsq, + int itype, int jtype, + PairTableRXKokkos::TableDeviceConst d_table_const, + ) const { + double evdwl; + union_int_float_t rsq_lookup; + const int tidx = d_table_const.tabindex(itype,jtype); + if (TABSTYLE == LOOKUP) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + evdwl = d_table_const.e(tidx,itable); + } else if (TABSTYLE == LINEAR) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); + } else if (TABSTYLE == SPLINE) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + const double a = 1.0 - b; + evdwl = a * d_table_const.e(tidx,itable) + b * d_table_const.e(tidx,itable+1) + + ((a*a*a-a)*d_table_const.e2(tidx,itable) + (b*b*b-b)*d_table_const.e2(tidx,itable+1)) * + d_table_const.deltasq6(tidx); + } else { + rsq_lookup.f = rsq; + int itable = rsq_lookup.i & d_table_const.nmask(tidx); + itable >>= d_table_const.nshiftbits(tidx); + const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); + evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); + } + return evdwl; +} + template KOKKOS_INLINE_FUNCTION -static EV_FLOAT compute_item(int ii, +static EV_FLOAT +compute_item( + int ii, + int nlocal, typename ArrayTypes::t_in_1d_const d_ilist, typename ArrayTypes::t_neighbors_2d_const d_neighbors, typename ArrayTypes::t_in_1d_const d_numneigh, @@ -308,7 +346,7 @@ static EV_FLOAT compute_item(int ii, fz_i += delz*fpair; auto do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && - (NEWTON_PAIR || j < c.nlocal); + (NEWTON_PAIR || j < nlocal); if (do_half) { f(j,0) -= delx*fpair; f(j,1) -= dely*fpair; @@ -316,7 +354,7 @@ static EV_FLOAT compute_item(int ii, } auto evdwl = compute_evdwl( - rsq,i,j,itype,jtype); + rsq,itype,jtype,d_table_const); double evdwlOld; if (isite1 == isite2) { @@ -361,22 +399,47 @@ static void compute_all_items( int eflag, int vflag, int newton_pair, EV_FLOAT& ev, + int nlocal, + int inum, + typename ArrayTypes::t_in_1d_const d_ilist, + typename ArrayTypes::t_neighbors_2d_const d_neighbors, + typename ArrayTypes::t_in_1d_const d_numneigh, + typename ArrayTypes::t_x_array_randomread x, + typename ArrayTypes::t_int_1d_randomread type, Kokkos::View mixWtSite1old, Kokkos::View mixWtSite2old, Kokkos::View mixWtSite1, Kokkos::View mixWtSite2, - int inum, + Few special_lj, + Few, MAX_TYPES_STACKPARAMS+1> m_cutsq, + typename ArrayTypes::t_ffloat_2d d_cutsq, + Kokkos::View::t_f_array::array_layout, + DeviceType, + Kokkos::MemoryTraits::value> > f; + Kokkos::View::value> > uCG; + Kokkos::View::value> > uCGnew; + int isite1, int isite2, + PairTableRXKokkos::TableDeviceConst d_table_const) { if (eflag || vflag) { Kokkos::parallel_reduce(inum, LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) { if (newton_pair) { energy_virial += compute_item( - ); + i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, + mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } else { energy_virial += compute_item( - ); + i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, + mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); energy_virial += compute_item<1,0>(i); } }, ev); @@ -385,10 +448,16 @@ static void compute_all_items( LAMMPS_LAMBDA(int i) { if (newton_pair) { compute_item( - ); + i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, + mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } else { compute_item( - ); + i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, + mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } }, ev); } @@ -454,26 +523,6 @@ ev_tally(EV_FLOAT &ev, const int &i, const int &j, //} } -template -template -KOKKOS_INLINE_FUNCTION -void -PairTableRXKokkos::Functor:: -operator()(const int i) const { -//if (c.newton_pair) compute_item<0,1>(i); -//else compute_item<0,0>(i); -} - -template -template -KOKKOS_INLINE_FUNCTION -void -PairTableRXKokkos::Functor:: -operator()(const int i, value_type &energy_virial) const { -//if (c.newton_pair) energy_virial += compute_item<1,1>(i); -//else energy_virial += compute_item<1,0>(i); -} - template static void getAllMixingWeights( int ntotal, @@ -496,8 +545,8 @@ template template void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) { - eflag = eflag_in; - vflag = vflag_in; + auto eflag = eflag_in; + auto vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; @@ -511,69 +560,68 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); - x = c_x = atomKK->k_x.view(); - f = atomKK->k_f.view(); - type = atomKK->k_type.view(); - uCG = atomKK->k_uCG.view(); - uCGnew = atomKK->k_uCGnew.view(); - nlocal = atom->nlocal; - nall = atom->nlocal + atom->nghost; - special_lj[0] = force->special_lj[0]; - special_lj[1] = force->special_lj[1]; - special_lj[2] = force->special_lj[2]; - special_lj[3] = force->special_lj[3]; - newton_pair = force->newton_pair; + auto x = atomKK->k_x.view(); + auto f = atomKK->k_f.view(); + auto type = atomKK->k_type.view(); + auto uCG = atomKK->k_uCG.view(); + auto uCGnew = atomKK->k_uCGnew.view(); + auto nlocal = atom->nlocal; + Few special_lj_local; + special_lj_local[0] = force->special_lj[0]; + special_lj_local[1] = force->special_lj[1]; + special_lj_local[2] = force->special_lj[2]; + special_lj_local[3] = force->special_lj[3]; + auto newton_pair = force->newton_pair; d_cutsq = d_table->cutsq; // loop over neighbors of my atoms const int ntotal = atom->nlocal + atom->nghost; - mixWtSite1old_ = Kokkos::View("PairTableRXKokkos::mixWtSite1old", ntotal); - mixWtSite2old_ = Kokkos::View("PairTableRXKokkos::mixWtSite2old", ntotal); - mixWtSite1_ = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal); - mixWtSite2_ = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal); + auto mixWtSite1old = Kokkos::View("PairTableRXKokkos::mixWtSite1old", ntotal); + auto mixWtSite2old = Kokkos::View("PairTableRXKokkos::mixWtSite2old", ntotal); + auto mixWtSite1 = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal); + auto mixWtSite2 = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal); getAllMixingWeights(ntotal, atomKK->k_dvector.template view(), nspecies, isite1, isite2, fractionalWeighting, - mixWtSite1old_, mixWtSite2old_, mixWtSite1_, mixWtSite2_); + mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2); if (neighflag == N2) error->all(FLERR,"pair table/rx/kk can't handle N2 yet\n"); + NeighListKokkos* l = + dynamic_cast*>(list); + EV_FLOAT ev; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { - if (neighflag == FULL) { - Functor ff(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); - else Kokkos::parallel_for(list->inum,ff); - } else if (neighflag == HALFTHREAD) { - Functor ff(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); - else Kokkos::parallel_for(list->inum,ff); + if (neighflag == HALFTHREAD) { + compute_all_items( + eflag, vflag, newton_pair, ev, nlocal, + l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } else if (neighflag == HALF) { - Functor f(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); - else Kokkos::parallel_for(list->inum,f); - } else if (neighflag == N2) { - Functor f(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); - else Kokkos::parallel_for(nlocal,f); + compute_all_items( + eflag, vflag, newton_pair, ev, nlocal, + l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } } else { - if (neighflag == FULL) { - Functor f(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); - else Kokkos::parallel_for(list->inum,f); - } else if (neighflag == HALFTHREAD) { - Functor f(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); - else Kokkos::parallel_for(list->inum,f); + if (neighflag == HALFTHREAD) { + compute_all_items( + eflag, vflag, newton_pair, ev, nlocal, + l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } else if (neighflag == HALF) { - Functor f(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); - else Kokkos::parallel_for(list->inum,f); - } else if (neighflag == N2) { - Functor f(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); - else Kokkos::parallel_for(nlocal,f); + compute_all_items( + eflag, vflag, newton_pair, ev, nlocal, + l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } } @@ -590,38 +638,6 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (vflag_fdotr) pair_virial_fdotr_compute(this); } -template -template -KOKKOS_INLINE_FUNCTION -F_FLOAT PairTableRXKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - double evdwl; - union_int_float_t rsq_lookup; - const int tidx = d_table_const.tabindex(itype,jtype); - if (TABSTYLE == LOOKUP) { - const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - evdwl = d_table_const.e(tidx,itable); - } else if (TABSTYLE == LINEAR) { - const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); - evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); - } else if (TABSTYLE == SPLINE) { - const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); - const double a = 1.0 - b; - evdwl = a * d_table_const.e(tidx,itable) + b * d_table_const.e(tidx,itable+1) + - ((a*a*a-a)*d_table_const.e2(tidx,itable) + (b*b*b-b)*d_table_const.e2(tidx,itable+1)) * - d_table_const.deltasq6(tidx); - } else { - rsq_lookup.f = rsq; - int itable = rsq_lookup.i & d_table_const.nmask(tidx); - itable >>= d_table_const.nshiftbits(tidx); - const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); - evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); - } - return evdwl; -} - template void PairTableRXKokkos::create_kokkos_tables() { diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index b2814adcec..36441f78b5 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -92,16 +92,12 @@ class PairTableRXKokkos : public PairTable { typename ArrayTypes::t_efloat_1d d_eatom; typename ArrayTypes::t_virial_array d_vatom; - int nlocal,nall,eflag,vflag,neighflag,newton_pair; + int neighflag; int update_table; void create_kokkos_tables(); void cleanup_copy(); - template - KOKKOS_INLINE_FUNCTION - F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; - friend void pair_virial_fdotr_compute(PairTableRXKokkos*); /* PairTableRX members */ @@ -111,11 +107,6 @@ class PairTableRXKokkos : public PairTable { int isite1, isite2; bool fractionalWeighting; - Kokkos::View mixWtSite1old_; - Kokkos::View mixWtSite2old_; - Kokkos::View mixWtSite1_; - Kokkos::View mixWtSite2_; - /* a duplicate of PairComputeFunctor to deal with uCG */ template struct Functor { -- GitLab From fdb6b91e29166f0882169946718b1c2d69c114ac Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 12:50:32 -0700 Subject: [PATCH 073/337] near trying to compile --- src/KOKKOS/pair_table_rx_kokkos.cpp | 144 ++++++++++++++-------------- 1 file changed, 71 insertions(+), 73 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index a9703dd927..bed69fa0a0 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -267,6 +267,62 @@ compute_evdwl( return evdwl; } +template +KOKKOS_INLINE_FUNCTION +void +ev_tally( + int vflag_global, + int nlocal, + EV_FLOAT& ev, + F_FLOAT epair, F_FLOAT fpair, + F_FLOAT delx, F_FLOAT dely, F_FLOAT delz) +{ + if (vflag_global) { + auto v0 = delx*delx*fpair; + auto v1 = dely*dely*fpair; + auto v2 = delz*delz*fpair; + auto v3 = delx*dely*fpair; + auto v4 = delx*delz*fpair; + auto v5 = dely*delz*fpair; + + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR) { + ev.v[0] += v0; + ev.v[1] += v1; + ev.v[2] += v2; + ev.v[3] += v3; + ev.v[4] += v4; + ev.v[5] += v5; + } else { + if (i < c.nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (j < c.nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } +} +} + template KOKKOS_INLINE_FUNCTION @@ -296,6 +352,7 @@ compute_item( device_type,Kokkos::MemoryTraits::value> > uCGnew; int isite1, int isite2, PairTableRXKokkos::TableDeviceConst d_table_const, + int vflag_global ) { EV_FLOAT ev; auto i = d_ilist(ii); @@ -379,7 +436,8 @@ compute_item( ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl; if (EVFLAG) { - ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + ev_tally( + vflag_global,nlocal,ev,evdwl,fpair,delx,dely,delz); } } } @@ -422,7 +480,8 @@ static void compute_all_items( Kokkos::View::value> > uCGnew; int isite1, int isite2, - PairTableRXKokkos::TableDeviceConst d_table_const) { + PairTableRXKokkos::TableDeviceConst d_table_const, + int vflag_global) { if (eflag || vflag) { Kokkos::parallel_reduce(inum, LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) { @@ -432,97 +491,36 @@ static void compute_all_items( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } else { energy_virial += compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); - energy_virial += compute_item<1,0>(i); + d_table_const, vflag_global); } }, ev); } else { Kokkos::parallel_for(inum, LAMMPS_LAMBDA(int i) { if (newton_pair) { - compute_item( + compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } else { - compute_item( + compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } }, ev); } } -template -template -KOKKOS_INLINE_FUNCTION -void -PairTableRXKokkos::Functor:: -ev_tally(EV_FLOAT &ev, const int &i, const int &j, - const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, - const F_FLOAT &dely, const F_FLOAT &delz) const -{ -//const int EFLAG = c.eflag; -//const int NEWTON_PAIR = c.newton_pair; -//const int VFLAG = c.vflag_either; - -//if (VFLAG) { -// const E_FLOAT v0 = delx*delx*fpair; -// const E_FLOAT v1 = dely*dely*fpair; -// const E_FLOAT v2 = delz*delz*fpair; -// const E_FLOAT v3 = delx*dely*fpair; -// const E_FLOAT v4 = delx*delz*fpair; -// const E_FLOAT v5 = dely*delz*fpair; - -// if (c.vflag_global) { -// if (NEIGHFLAG!=FULL) { -// if (NEWTON_PAIR) { -// ev.v[0] += v0; -// ev.v[1] += v1; -// ev.v[2] += v2; -// ev.v[3] += v3; -// ev.v[4] += v4; -// ev.v[5] += v5; -// } else { -// if (i < c.nlocal) { -// ev.v[0] += 0.5*v0; -// ev.v[1] += 0.5*v1; -// ev.v[2] += 0.5*v2; -// ev.v[3] += 0.5*v3; -// ev.v[4] += 0.5*v4; -// ev.v[5] += 0.5*v5; -// } -// if (j < c.nlocal) { -// ev.v[0] += 0.5*v0; -// ev.v[1] += 0.5*v1; -// ev.v[2] += 0.5*v2; -// ev.v[3] += 0.5*v3; -// ev.v[4] += 0.5*v4; -// ev.v[5] += 0.5*v5; -// } -// } -// } else { -// ev.v[0] += 0.5*v0; -// ev.v[1] += 0.5*v1; -// ev.v[2] += 0.5*v2; -// ev.v[3] += 0.5*v3; -// ev.v[4] += 0.5*v4; -// ev.v[5] += 0.5*v5; -// } -// } -//} -} - template static void getAllMixingWeights( int ntotal, @@ -598,14 +596,14 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } else if (neighflag == HALF) { compute_all_items( eflag, vflag, newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } } else { if (neighflag == HALFTHREAD) { @@ -614,14 +612,14 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } else if (neighflag == HALF) { compute_all_items( eflag, vflag, newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } } -- GitLab From 5dcbbba4ce53654bc40dc363872878358bfc73b5 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 13:15:01 -0700 Subject: [PATCH 074/337] lots of work towards compiling --- src/KOKKOS/pair_table_rx_kokkos.cpp | 88 ++++++++++++++--------------- src/KOKKOS/pair_table_rx_kokkos.h | 7 +-- src/pair.h | 2 + src/pair_table.h | 2 +- 4 files changed, 50 insertions(+), 49 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index bed69fa0a0..c6206b828b 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -182,7 +182,7 @@ void PairTableRXKokkos::compute(int eflag_in, int vflag_in) template template PairTableRXKokkos::Functor::Functor( - PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr)//: + PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr)//: //c(*c_ptr),f(c.f),uCG(c.uCG),uCGnew(c.uCGnew),list(*list_ptr) {} @@ -193,7 +193,7 @@ PairTableRXKokkos::Functor::~Functor //list.clean_copy(); } -KOKKOS_INLINE_FUNCTION static int sbmask(const int& j) const +KOKKOS_INLINE_FUNCTION static int sbmask(const int& j) { return j >> SBBITS & 3; } @@ -203,19 +203,19 @@ KOKKOS_INLINE_FUNCTION static F_FLOAT compute_fpair(F_FLOAT rsq, int itype, int jtype, - PairTableRXKokkos::TableDeviceConst d_table_const, + typename PairTableRXKokkos::TableDeviceConst d_table_const ) { - union_int_float_t rsq_lookup; + Pair::union_int_float_t rsq_lookup; double fpair; const int tidx = d_table_const.tabindex(itype,jtype); - if (TABSTYLE == LOOKUP) { + if (TABSTYLE == PairTable::LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); fpair = d_table_const.f(tidx,itable); - } else if (TABSTYLE == LINEAR) { + } else if (TABSTYLE == PairTable::LINEAR) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); - } else if (TABSTYLE == SPLINE) { + } else if (TABSTYLE == PairTable::SPLINE) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); const double a = 1.0 - b; @@ -238,19 +238,19 @@ static F_FLOAT compute_evdwl( F_FLOAT rsq, int itype, int jtype, - PairTableRXKokkos::TableDeviceConst d_table_const, - ) const { + typename PairTableRXKokkos::TableDeviceConst d_table_const + ) { double evdwl; - union_int_float_t rsq_lookup; + Pair::union_int_float_t rsq_lookup; const int tidx = d_table_const.tabindex(itype,jtype); - if (TABSTYLE == LOOKUP) { + if (TABSTYLE == PairTable::LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); evdwl = d_table_const.e(tidx,itable); - } else if (TABSTYLE == LINEAR) { + } else if (TABSTYLE == PairTable::LINEAR) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); - } else if (TABSTYLE == SPLINE) { + } else if (TABSTYLE == PairTable::SPLINE) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); const double a = 1.0 - b; @@ -273,6 +273,7 @@ void ev_tally( int vflag_global, int nlocal, + int i, int j, EV_FLOAT& ev, F_FLOAT epair, F_FLOAT fpair, F_FLOAT delx, F_FLOAT dely, F_FLOAT delz) @@ -294,7 +295,7 @@ ev_tally( ev.v[4] += v4; ev.v[5] += v5; } else { - if (i < c.nlocal) { + if (i < nlocal) { ev.v[0] += 0.5*v0; ev.v[1] += 0.5*v1; ev.v[2] += 0.5*v2; @@ -302,7 +303,7 @@ ev_tally( ev.v[4] += 0.5*v4; ev.v[5] += 0.5*v5; } - if (j < c.nlocal) { + if (j < nlocal) { ev.v[0] += 0.5*v0; ev.v[1] += 0.5*v1; ev.v[2] += 0.5*v2; @@ -321,7 +322,6 @@ ev_tally( } } } -} template @@ -330,9 +330,9 @@ static EV_FLOAT compute_item( int ii, int nlocal, - typename ArrayTypes::t_in_1d_const d_ilist, - typename ArrayTypes::t_neighbors_2d_const d_neighbors, - typename ArrayTypes::t_in_1d_const d_numneigh, + typename ArrayTypes::t_int_1d_const d_ilist, + typename ArrayTypes::t_neighbors_2d_const d_neighbors, + typename ArrayTypes::t_int_1d_const d_numneigh, typename ArrayTypes::t_x_array_randomread x, typename ArrayTypes::t_int_1d_randomread type, Kokkos::View mixWtSite1old, @@ -345,13 +345,13 @@ compute_item( Kokkos::View::t_f_array::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > f; + Kokkos::MemoryTraits::value> > f, Kokkos::View::value> > uCG; + DeviceType,Kokkos::MemoryTraits::value> > uCG, Kokkos::View::value> > uCGnew; + DeviceType,Kokkos::MemoryTraits::value> > uCGnew, int isite1, int isite2, - PairTableRXKokkos::TableDeviceConst d_table_const, + typename PairTableRXKokkos::TableDeviceConst d_table_const, int vflag_global ) { EV_FLOAT ev; @@ -386,10 +386,10 @@ compute_item( auto jtype = type(j); if(rsq < (STACKPARAMS ? m_cutsq[itype][jtype] : d_cutsq(itype,jtype))) { - auto mixWtSite1old_j = mixWtSite1old_(j); - auto mixWtSite2old_j = mixWtSite2old_(j); - auto mixWtSite1_j = mixWtSite1_(j); - auto mixWtSite2_j = mixWtSite2_(j); + auto mixWtSite1old_j = mixWtSite1old(j); + auto mixWtSite2old_j = mixWtSite2old(j); + auto mixWtSite1_j = mixWtSite1(j); + auto mixWtSite2_j = mixWtSite2(j); auto fpair = factor_lj * compute_fpair( rsq,itype,jtype,d_table_const); @@ -437,7 +437,7 @@ compute_item( if (EVFLAG) { ev_tally( - vflag_global,nlocal,ev,evdwl,fpair,delx,dely,delz); + vflag_global,nlocal,i,j,ev,evdwl,fpair,delx,dely,delz); } } } @@ -459,9 +459,9 @@ static void compute_all_items( EV_FLOAT& ev, int nlocal, int inum, - typename ArrayTypes::t_in_1d_const d_ilist, - typename ArrayTypes::t_neighbors_2d_const d_neighbors, - typename ArrayTypes::t_in_1d_const d_numneigh, + typename ArrayTypes::t_int_1d_const d_ilist, + typename ArrayTypes::t_neighbors_2d_const d_neighbors, + typename ArrayTypes::t_int_1d_const d_numneigh, typename ArrayTypes::t_x_array_randomread x, typename ArrayTypes::t_int_1d_randomread type, Kokkos::View mixWtSite1old, @@ -474,13 +474,13 @@ static void compute_all_items( Kokkos::View::t_f_array::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > f; + Kokkos::MemoryTraits::value> > f, Kokkos::View::value> > uCG; + DeviceType,Kokkos::MemoryTraits::value> > uCG, Kokkos::View::value> > uCGnew; + DeviceType,Kokkos::MemoryTraits::value> > uCGnew, int isite1, int isite2, - PairTableRXKokkos::TableDeviceConst d_table_const, + typename PairTableRXKokkos::TableDeviceConst d_table_const, int vflag_global) { if (eflag || vflag) { Kokkos::parallel_reduce(inum, @@ -517,7 +517,7 @@ static void compute_all_items( special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, vflag_global); } - }, ev); + }); } } @@ -558,8 +558,8 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); - auto x = atomKK->k_x.view(); - auto f = atomKK->k_f.view(); + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); auto type = atomKK->k_type.view(); auto uCG = atomKK->k_uCG.view(); auto uCGnew = atomKK->k_uCGnew.view(); @@ -595,14 +595,14 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) eflag, vflag, newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, - special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, vflag_global); } else if (neighflag == HALF) { compute_all_items( eflag, vflag, newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, - special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, vflag_global); } } else { @@ -611,14 +611,14 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) eflag, vflag, newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, - special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, vflag_global); } else if (neighflag == HALF) { - compute_all_items( + compute_all_items( eflag, vflag, newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, - special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, vflag_global); } } @@ -1067,7 +1067,7 @@ double PairTableRXKokkos::single(int i, int j, int itype, int jtype, tb->deltasq6; fforce = factor_lj * value; } else { - union_int_float_t rsq_lookup; + Pair::union_int_float_t rsq_lookup; rsq_lookup.f = rsq; itable = rsq_lookup.i & tb->nmask; itable >>= tb->nshiftbits; diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 36441f78b5..fdd863e4bc 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -23,6 +23,7 @@ PairStyle(table/rx/kk/host,PairTableRXKokkos) #define LMP_PAIR_TABLE_RX_KOKKOS_H #include "pair_table_kokkos.h" +#include "kokkos_few.h" namespace LAMMPS_NS { @@ -78,17 +79,15 @@ class PairTableRXKokkos : public PairTable { TableDevice* d_table; TableHost* h_table; - F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + Few, MAX_TYPES_STACKPARAMS+1> m_cutsq; typename ArrayTypes::t_ffloat_2d d_cutsq; virtual void allocate(); void compute_table(Table *); - typename ArrayTypes::t_x_array_const c_x; + typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_f_array f; - typename ArrayTypes::t_efloat_1d uCG; - typename ArrayTypes::t_efloat_1d uCGnew; typename ArrayTypes::t_efloat_1d d_eatom; typename ArrayTypes::t_virial_array d_vatom; diff --git a/src/pair.h b/src/pair.h index 3378115e49..ecb54bcf4d 100644 --- a/src/pair.h +++ b/src/pair.h @@ -211,10 +211,12 @@ class Pair : protected Pointers { double tabinner; // inner cutoff for Coulomb table double tabinner_disp; // inner cutoff for dispersion table + public: // custom data type for accessing Coulomb tables typedef union {int i; float f;} union_int_float_t; + protected: int vflag_fdotr; int maxeatom,maxvatom; diff --git a/src/pair_table.h b/src/pair_table.h index caffebdf31..b723fd2d98 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -40,9 +40,9 @@ class PairTable : public Pair { virtual double single(int, int, int, int, double, double, double, double &); void *extract(const char *, int &); - protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; + protected: int tabstyle,tablength; struct Table { int ninput,rflag,fpflag,match,ntablebits; -- GitLab From 52761aee0dc0ab1a6319c9d8ab7baa1f6940351b Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 13:18:13 -0700 Subject: [PATCH 075/337] it compiles. --- src/KOKKOS/neigh_list_kokkos.h | 2 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index 32e6e704ae..b43e1106f2 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -90,7 +90,7 @@ public: KOKKOS_INLINE_FUNCTION static AtomNeighborsConst static_neighbors_const(int i, typename ArrayTypes::t_neighbors_2d_const d_neighbors, - typename ArrayTypes::t_int_1d d_numneigh) { + typename ArrayTypes::t_int_1d_const d_numneigh) { return AtomNeighborsConst(&d_neighbors(i,0),d_numneigh(i), &d_neighbors(i,1)-&d_neighbors(i,0)); } diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index c6206b828b..2a9e1bb13b 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -410,7 +410,7 @@ compute_item( f(j,2) -= delz*fpair; } - auto evdwl = compute_evdwl( + auto evdwl = compute_evdwl( rsq,itype,jtype,d_table_const); double evdwlOld; -- GitLab From 3580e5409de58417370feae7eb7727ef9480fbde Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 12 Jan 2017 09:00:07 -0700 Subject: [PATCH 076/337] Fixing Kokkos CUDA compile error --- lib/kokkos/Makefile.kokkos | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index 73a332ee11..94d0452428 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -20,7 +20,7 @@ KOKKOS_OPTIONS ?= "" #Default settings specific options #Options: force_uvm,use_ldg,rdc,enable_lambda -KOKKOS_CUDA_OPTIONS ?= "" +KOKKOS_CUDA_OPTIONS ?= "enable_lambda" # Check for general settings -- GitLab From 0c3b9426862c4da7730834a194a6e936c7593a7a Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 12 Jan 2017 13:50:30 -0700 Subject: [PATCH 077/337] cleanup changes to Install.sh --- src/KOKKOS/Install.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index e76f62d65d..cf753ecee8 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -28,8 +28,8 @@ action () { # force rebuild of files with LMP_KOKKOS switch -#touch ../accelerator_kokkos.h -#touch ../memory.h +touch ../accelerator_kokkos.h +touch ../memory.h # list of files with optional dependcies @@ -196,7 +196,7 @@ action pair_vashishta_kokkos.h pair_vashishta.h action pair_table_kokkos.cpp action pair_table_kokkos.h action pair_table_rx_kokkos.cpp pair_table_rx.cpp -action pair_table_rx_kokkos.h pair_table_rx.h +action pair_table_rx_kokkos.h pair_table_rx.h action pair_tersoff_kokkos.cpp pair_tersoff.cpp action pair_tersoff_kokkos.h pair_tersoff.h action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp -- GitLab From 4dab6737ba59e402bf9a7609e66e24a75c313699 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 12 Jan 2017 14:15:42 -0700 Subject: [PATCH 078/337] remove leftover code --- src/KOKKOS/pair_table_rx_kokkos.cpp | 14 -------------- 1 file changed, 14 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 2a9e1bb13b..66089009a2 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -179,20 +179,6 @@ void PairTableRXKokkos::compute(int eflag_in, int vflag_in) compute_style(eflag_in,vflag_in); } -template -template -PairTableRXKokkos::Functor::Functor( - PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr)//: -//c(*c_ptr),f(c.f),uCG(c.uCG),uCGnew(c.uCGnew),list(*list_ptr) -{} - -template -template -PairTableRXKokkos::Functor::~Functor() { -//c.cleanup_copy(); -//list.clean_copy(); -} - KOKKOS_INLINE_FUNCTION static int sbmask(const int& j) { return j >> SBBITS & 3; -- GitLab From cce10f6dff0dc0c28729e5787e9bc998751692b5 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 12 Jan 2017 14:19:10 -0700 Subject: [PATCH 079/337] remove more leftover code --- src/KOKKOS/pair_table_rx_kokkos.h | 33 ------------------------------- 1 file changed, 33 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index fdd863e4bc..4e94802d72 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -106,39 +106,6 @@ class PairTableRXKokkos : public PairTable { int isite1, isite2; bool fractionalWeighting; - /* a duplicate of PairComputeFunctor to deal with uCG */ - template - struct Functor { - using device_type = DeviceType; - typedef EV_FLOAT value_type; - //PairTableRXKokkos c; - // arrays are atomic for Half(Thread) neighbor style - Kokkos::View::value> > f; - Kokkos::View::value> > uCG; - Kokkos::View::value> > uCGnew; - //NeighListKokkos list; - Functor(PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr); - ~Functor(); - KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { - return j >> SBBITS & 3; - } - template - KOKKOS_INLINE_FUNCTION - EV_FLOAT compute_item(const int&) const; - KOKKOS_INLINE_FUNCTION - void - ev_tally(EV_FLOAT &ev, const int &i, const int &j, - const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, - const F_FLOAT &dely, const F_FLOAT &delz) const; - KOKKOS_INLINE_FUNCTION - void operator()(const int) const; - KOKKOS_INLINE_FUNCTION - void operator()(const int, value_type&) const; - }; - }; } -- GitLab From 0635151e2db0e53b3680f5bc8613c078e99cf901 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 12 Jan 2017 16:22:24 -0700 Subject: [PATCH 080/337] Fixing neighbor bug --- src/neighbor.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 59abc29f19..af59391209 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -909,9 +909,10 @@ void Neighbor::init_pair() done = 1; for (i = 0; i < npair_perpetual; i++) { ptr = NULL; + if (lists[plist[i]]->listfull) ptr = lists[plist[i]]->listfull; if (lists[plist[i]]->listcopy) ptr = lists[plist[i]]->listcopy; + // listskip check must be after listfull check if (lists[plist[i]]->listskip) ptr = lists[plist[i]]->listskip; - if (lists[plist[i]]->listfull) ptr = lists[plist[i]]->listfull; if (ptr == NULL) continue; for (m = 0; m < nrequest; m++) if (ptr == lists[m]) break; -- GitLab From 5b7ab135dd849b2dbc74118036e872a1e20d2c43 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 12 Jan 2017 16:22:38 -0700 Subject: [PATCH 081/337] Fixing Kokkos neighbor bug --- src/neigh_request.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index a8ba8496cd..7f5d9a6195 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -138,6 +138,8 @@ int NeighRequest::identical(NeighRequest *other) if (ghost != other->ghost) same = 0; if (omp != other->omp) same = 0; if (intel != other->intel) same = 0; + if (kokkos_host != other->kokkos_host) same = 0; + if (kokkos_device != other->kokkos_device) same = 0; if (ssa != other->ssa) same = 0; if (copy != other->copy_original) same = 0; -- GitLab From c15d6580da4174c247b9dc6af108b02b6b3aa47c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 13 Jan 2017 10:01:22 -0700 Subject: [PATCH 082/337] Fixing issue in pair_multi_lucy_rx_kokkos found by ibaned --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 24502f875c..fac1478e32 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -277,7 +277,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute::value> > a_f = f; - int i,j,jj,inum,jnum,itype,jtype,itable; + int i,jj,inum,jnum,itype,jtype,itable; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; double rsq; @@ -431,7 +431,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute -- GitLab From 2a35fa7a4e253facc698e834d47a0ccb2cd2cace Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 13 Jan 2017 10:37:31 -0700 Subject: [PATCH 083/337] Adding initial versions of pair_hybrid_kokkos and pair_hybrid_overlay_kokkos --- src/KOKKOS/Install.sh | 4 + src/KOKKOS/pair_hybrid_kokkos.cpp | 147 ++++++++++++++++++++++ src/KOKKOS/pair_hybrid_kokkos.h | 109 ++++++++++++++++ src/KOKKOS/pair_hybrid_overlay_kokkos.cpp | 28 +++++ src/KOKKOS/pair_hybrid_overlay_kokkos.h | 48 +++++++ src/pair_hybrid.h | 6 +- src/pair_hybrid_overlay.h | 2 +- 7 files changed, 338 insertions(+), 6 deletions(-) create mode 100644 src/KOKKOS/pair_hybrid_kokkos.cpp create mode 100644 src/KOKKOS/pair_hybrid_kokkos.h create mode 100644 src/KOKKOS/pair_hybrid_overlay_kokkos.cpp create mode 100644 src/KOKKOS/pair_hybrid_overlay_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index cf753ecee8..198946d9f0 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -154,6 +154,10 @@ action pair_eam_fs_kokkos.cpp pair_eam_fs.cpp action pair_eam_fs_kokkos.h pair_eam_fs.h action pair_exp6_rx_kokkos.cpp pair_exp6_rx.cpp action pair_exp6_rx_kokkos.h pair_exp6_rx.h +action pair_hybrid_kokkos.cpp +action pair_hybrid_kokkos.h +action pair_hybrid_overlay_kokkos.cpp +action pair_hybrid_overlay_kokkos.h action pair_kokkos.h action pair_lj_charmm_coul_charmm_implicit_kokkos.cpp pair_lj_charmm_coul_charmm_implicit.cpp action pair_lj_charmm_coul_charmm_implicit_kokkos.h pair_lj_charmm_coul_charmm_implicit.h diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp new file mode 100644 index 0000000000..973d60348f --- /dev/null +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -0,0 +1,147 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_hybrid_kokkos.h" +#include "atom_kokkos.h" +#include "force.h" +#include "pair.h" +#include "neighbor.h" +#include "neigh_request.h" +#include "update.h" +#include "comm.h" +#include "memory.h" +#include "error.h" +#include "respa.h" +#include "atom_masks.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairHybridKokkos::PairHybridKokkos(LAMMPS *lmp) : PairHybrid(lmp) +{ + atomKK = (AtomKokkos *) atom; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; +} + +/* ---------------------------------------------------------------------- */ + +PairHybridKokkos::~PairHybridKokkos() +{ + +} + +/* ---------------------------------------------------------------------- + call each sub-style's compute() or compute_outer() function + accumulate sub-style global/peratom energy/virial in hybrid + for global vflag = 1: + each sub-style computes own virial[6] + sum sub-style virial[6] to hybrid's virial[6] + for global vflag = 2: + call sub-style with adjusted vflag to prevent it calling + virial_fdotr_compute() + hybrid calls virial_fdotr_compute() on final accumulated f +------------------------------------------------------------------------- */ + +void PairHybridKokkos::compute(int eflag, int vflag) +{ + int i,j,m,n; + + // if no_virial_fdotr_compute is set and global component of + // incoming vflag = 2, then + // reset vflag as if global component were 1 + // necessary since one or more sub-styles cannot compute virial as F dot r + + int neighflag = lmp->kokkos->neighflag; + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = eflag_global = vflag_global = + eflag_atom = vflag_atom = 0; + + // check if global component of incoming vflag = 2 + // if so, reset vflag passed to substyle as if it were 0 + // necessary so substyle will not invoke virial_fdotr_compute() + + int vflag_substyle; + if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4; + else vflag_substyle = vflag; + + double *saved_special = save_special(); + + // check if we are running with r-RESPA using the hybrid keyword + + Respa *respa = NULL; + respaflag = 0; + if (strstr(update->integrate_style,"respa")) { + respa = (Respa *) update->integrate; + if (respa->nhybrid_styles > 0) respaflag = 1; + } + + for (m = 0; m < nstyles; m++) { + + set_special(m); + + if (!respaflag || (respaflag && respa->hybrid_compute[m])) { + + // invoke compute() unless compute flag is turned off or + // outerflag is set and sub-style has a compute_outer() method + + if (styles[m]->compute_flag == 0) continue; + atomKK->sync(styles[m]->execution_space,styles[m]->datamask_read); + if (outerflag && styles[m]->respa_enable) + styles[m]->compute_outer(eflag,vflag_substyle); + else styles[m]->compute(eflag,vflag_substyle); + atomKK->modified(styles[m]->execution_space,styles[m]->datamask_modify); + } + + restore_special(saved_special); + + // jump to next sub-style if r-RESPA does not want global accumulated data + + if (respaflag && !respa->tally_global) continue; + + if (eflag_global) { + eng_vdwl += styles[m]->eng_vdwl; + eng_coul += styles[m]->eng_coul; + } + if (vflag_global) { + for (n = 0; n < 6; n++) virial[n] += styles[m]->virial[n]; + } + if (eflag_atom) { + n = atom->nlocal; + if (force->newton_pair) n += atom->nghost; + double *eatom_substyle = styles[m]->eatom; + for (i = 0; i < n; i++) eatom[i] += eatom_substyle[i]; + } + if (vflag_atom) { + n = atom->nlocal; + if (force->newton_pair) n += atom->nghost; + double **vatom_substyle = styles[m]->vatom; + for (i = 0; i < n; i++) + for (j = 0; j < 6; j++) + vatom[i][j] += vatom_substyle[i][j]; + } + } + + delete [] saved_special; + + if (vflag_fdotr) virial_fdotr_compute(); +} diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h new file mode 100644 index 0000000000..cfcef7fb31 --- /dev/null +++ b/src/KOKKOS/pair_hybrid_kokkos.h @@ -0,0 +1,109 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(hybrid/kk,PairHybridKokkos) + +#else + +#ifndef LMP_PAIR_HYBRID_KOKKOS_H +#define LMP_PAIR_HYBRID_KOKKOS_H + +#include +#include "pair_hybrid.h" + +namespace LAMMPS_NS { + +class PairHybridKokkos : public PairHybrid { + friend class FixGPU; + friend class FixIntel; + friend class FixOMP; + friend class Force; + friend class Respa; + friend class Info; + public: + PairHybridKokkos(class LAMMPS *); + virtual ~PairHybridKokkos(); + void compute(int, int); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Pair style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Pair style hybrid cannot have none as an argument + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair coeff for hybrid has invalid style + +Style in pair coeff must have been listed in pair_style command. + +E: Pair hybrid sub-style is not used + +No pair_coeff command used a sub-style specified in the pair_style +command. + +E: Pair_modify special setting for pair hybrid incompatible with global special_bonds setting + +Cannot override a setting of 0.0 or 1.0 or change a setting between +0.0 and 1.0. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Invoked pair single on pair style none + +A command (e.g. a dump) attempted to invoke the single() function on a +pair style none, which is illegal. You are probably attempting to +compute per-atom quantities with an undefined pair style. + +E: Pair hybrid sub-style does not support single call + +You are attempting to invoke a single() call on a pair style +that doesn't support it. + +E: Pair hybrid single calls do not support per sub-style special bond values + +Self-explanatory. + +E: Unknown pair_modify hybrid sub-style + +The choice of sub-style is unknown. + +E: Coulomb cutoffs of pair hybrid sub-styles do not match + +If using a Kspace solver, all Coulomb cutoffs of long pair styles must +be the same. + +*/ diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp new file mode 100644 index 0000000000..55fed33f96 --- /dev/null +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp @@ -0,0 +1,28 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "pair_hybrid_overlay_kokkos.h" +#include "atom.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_request.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairHybridOverlayKokkos::PairHybridOverlayKokkos(LAMMPS *lmp) : PairHybridOverlay(lmp) {} diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h new file mode 100644 index 0000000000..c9a50e3bb1 --- /dev/null +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h @@ -0,0 +1,48 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(hybrid/overlay/kk,PairHybridOverlayKokkos) + +#else + +#ifndef LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H +#define LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H + +#include "pair_hybrid_overlay.h" + +namespace LAMMPS_NS { + +class PairHybridOverlayKokkos : public PairHybridOverlay { + public: + PairHybridOverlayKokkos(class LAMMPS *); + virtual ~PairHybridOverlayKokkos() {} +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair coeff for hybrid has invalid style + +Style in pair coeff must have been listed in pair_style command. + +*/ diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 4d224dafc3..a7a236d269 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -35,7 +35,7 @@ class PairHybrid : public Pair { public: PairHybrid(class LAMMPS *); virtual ~PairHybrid(); - void compute(int, int); + virtual void compute(int, int); void settings(int, char **); virtual void coeff(int, char **); void init_style(); @@ -88,10 +88,6 @@ class PairHybrid : public Pair { /* ERROR/WARNING messages: -E: Cannot yet use pair hybrid with Kokkos - -This feature is not yet supported. - E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index 60cff45508..169583a48b 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PairHybridOverlay : public PairHybrid { public: PairHybridOverlay(class LAMMPS *); - ~PairHybridOverlay() {} + virtual ~PairHybridOverlay() {} void coeff(int, char **); private: -- GitLab From a42a666142cdab572ee6bac9ef81559f9c02ceb8 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 13 Jan 2017 13:23:26 -0700 Subject: [PATCH 084/337] support for eatom and vatom in pair_table_rx_kokkos --- src/KOKKOS/pair_table_rx_kokkos.cpp | 210 +++++++++++++++++++++------- src/KOKKOS/pair_table_rx_kokkos.h | 6 +- 2 files changed, 164 insertions(+), 52 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 66089009a2..7402a00900 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -155,6 +155,10 @@ template PairTableRXKokkos::~PairTableRXKokkos() { if (copymode) return; + + memory->destroy_kokkos(k_eatom,eatom); + memory->destroy_kokkos(k_vatom,vatom); + delete h_table; h_table = nullptr; delete d_table; @@ -257,14 +261,38 @@ template KOKKOS_INLINE_FUNCTION void ev_tally( + int eflag, + int eflag_atom, + int vflag, int vflag_global, + int vflag_atom, int nlocal, int i, int j, EV_FLOAT& ev, F_FLOAT epair, F_FLOAT fpair, - F_FLOAT delx, F_FLOAT dely, F_FLOAT delz) + F_FLOAT delx, F_FLOAT dely, F_FLOAT delz, + Kokkos::View::value> > v_vatom, + Kokkos::View::value> > v_eatom) { - if (vflag_global) { + if (eflag) { + if (eflag_atom) { + auto epairhalf = 0.5 * epair; + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf; + if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf; + } else { + v_eatom[i] += epairhalf; + } + } + } + + if (vflag) { auto v0 = delx*delx*fpair; auto v1 = dely*dely*fpair; auto v2 = delz*delz*fpair; @@ -272,39 +300,69 @@ ev_tally( auto v4 = delx*delz*fpair; auto v5 = dely*delz*fpair; - if (NEIGHFLAG!=FULL) { - if (NEWTON_PAIR) { - ev.v[0] += v0; - ev.v[1] += v1; - ev.v[2] += v2; - ev.v[3] += v3; - ev.v[4] += v4; - ev.v[5] += v5; + if (vflag_global) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR) { + ev.v[0] += v0; + ev.v[1] += v1; + ev.v[2] += v2; + ev.v[3] += v3; + ev.v[4] += v4; + ev.v[5] += v5; + } else { + if (i < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (j < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } } else { - if (i < nlocal) { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + + if (vflag_atom) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; } - if (j < nlocal) { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; + if (NEWTON_PAIR || j < nlocal) { + v_vatom(j,0) += 0.5*v0; + v_vatom(j,1) += 0.5*v1; + v_vatom(j,2) += 0.5*v2; + v_vatom(j,3) += 0.5*v3; + v_vatom(j,4) += 0.5*v4; + v_vatom(j,5) += 0.5*v5; } + } else { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; } - } else { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; } } } @@ -338,8 +396,19 @@ compute_item( DeviceType,Kokkos::MemoryTraits::value> > uCGnew, int isite1, int isite2, typename PairTableRXKokkos::TableDeviceConst d_table_const, - int vflag_global - ) { + int eflag, + int eflag_atom, + int vflag, + int vflag_global, + int vflag_atom, + Kokkos::View::value> > v_vatom, + Kokkos::View::value> > v_eatom) { EV_FLOAT ev; auto i = d_ilist(ii); auto xtmp = x(i,0); @@ -423,7 +492,10 @@ compute_item( if (EVFLAG) { ev_tally( - vflag_global,nlocal,i,j,ev,evdwl,fpair,delx,dely,delz); + eflag,eflag_atom, + vflag,vflag_global,vflag_atom, + nlocal,i,j,ev,evdwl,fpair,delx,dely,delz, + v_vatom, v_eatom); } } } @@ -440,7 +512,6 @@ compute_item( template static void compute_all_items( - int eflag, int vflag, int newton_pair, EV_FLOAT& ev, int nlocal, @@ -467,7 +538,19 @@ static void compute_all_items( DeviceType,Kokkos::MemoryTraits::value> > uCGnew, int isite1, int isite2, typename PairTableRXKokkos::TableDeviceConst d_table_const, - int vflag_global) { + int eflag, + int eflag_atom, + int vflag, + int vflag_global, + int vflag_atom, + Kokkos::View::value> > v_vatom, + Kokkos::View::value> > v_eatom) { if (eflag || vflag) { Kokkos::parallel_reduce(inum, LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) { @@ -477,14 +560,16 @@ static void compute_all_items( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, v_vatom, v_eatom); } else { energy_virial += compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, v_vatom, v_eatom); } }, ev); } else { @@ -495,13 +580,15 @@ static void compute_all_items( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, v_vatom, v_eatom); } else { compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, v_vatom, v_eatom); } }); } @@ -537,8 +624,16 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - if (eflag_atom) error->all(FLERR, "pair table/rx/kk does not handle eflag_atom\n"); - if (vflag_atom) error->all(FLERR, "pair table/rx/kk does not handle vflag_atom\n"); + if (eflag_atom) { + memory->destroy_kokkos(k_eatom,eatom); + memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.d_view; + } + if (vflag_atom) { + memory->destroy_kokkos(k_vatom,vatom); + memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom"); + d_vatom = k_vatom.d_view; + } atomKK->sync(execution_space,datamask_read); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); @@ -578,34 +673,38 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if(atom->ntypes > MAX_TYPES_STACKPARAMS) { if (neighflag == HALFTHREAD) { compute_all_items( - eflag, vflag, newton_pair, ev, nlocal, + newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); } else if (neighflag == HALF) { compute_all_items( - eflag, vflag, newton_pair, ev, nlocal, + newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); } } else { if (neighflag == HALFTHREAD) { compute_all_items( - eflag, vflag, newton_pair, ev, nlocal, + newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); } else if (neighflag == HALF) { compute_all_items( - eflag, vflag, newton_pair, ev, nlocal, + newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); } } @@ -620,6 +719,16 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) } if (vflag_fdotr) pair_virial_fdotr_compute(this); + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } } template @@ -1126,6 +1235,7 @@ void PairTableRXKokkos::cleanup_copy() { vatom = NULL; h_table=NULL; d_table=NULL; } + namespace LAMMPS_NS { template class PairTableRXKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 4e94802d72..c7ecd370a4 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -88,8 +88,6 @@ class PairTableRXKokkos : public PairTable { typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_f_array f; - typename ArrayTypes::t_efloat_1d d_eatom; - typename ArrayTypes::t_virial_array d_vatom; int neighflag; @@ -106,6 +104,10 @@ class PairTableRXKokkos : public PairTable { int isite1, isite2; bool fractionalWeighting; + typename ArrayTypes::tdual_efloat_1d k_eatom; + typename ArrayTypes::tdual_virial_array k_vatom; + typename ArrayTypes::t_efloat_1d d_eatom; + typename ArrayTypes::t_virial_array d_vatom; }; } -- GitLab From 2b2998052c567719d6076435b640186105dda2ce Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 13 Jan 2017 13:50:21 -0700 Subject: [PATCH 085/337] Fixing inheritance issue in pair_hybrid_overlay_kokkos --- src/KOKKOS/pair_hybrid_overlay_kokkos.cpp | 116 +++++++++++++++++++++- src/KOKKOS/pair_hybrid_overlay_kokkos.h | 8 +- 2 files changed, 121 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp index 55fed33f96..79d9c63221 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp @@ -25,4 +25,118 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairHybridOverlayKokkos::PairHybridOverlayKokkos(LAMMPS *lmp) : PairHybridOverlay(lmp) {} +PairHybridOverlayKokkos::PairHybridOverlayKokkos(LAMMPS *lmp) : PairHybridKokkos(lmp) {} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairHybridOverlayKokkos::coeff(int narg, char **arg) +{ + if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + // 3rd arg = pair sub-style name + // 4th arg = pair sub-style index if name used multiple times + // allow for "none" as valid sub-style name + + int multflag; + int m; + + for (m = 0; m < nstyles; m++) { + multflag = 0; + if (strcmp(arg[2],keywords[m]) == 0) { + if (multiple[m]) { + multflag = 1; + if (narg < 4) error->all(FLERR,"Incorrect args for pair coefficients"); + if (!isdigit(arg[3][0])) + error->all(FLERR,"Incorrect args for pair coefficients"); + int index = force->inumeric(FLERR,arg[3]); + if (index == multiple[m]) break; + else continue; + } else break; + } + } + + int none = 0; + if (m == nstyles) { + if (strcmp(arg[2],"none") == 0) none = 1; + else error->all(FLERR,"Pair coeff for hybrid has invalid style"); + } + + // move 1st/2nd args to 2nd/3rd args + // if multflag: move 1st/2nd args to 3rd/4th args + // just copy ptrs, since arg[] points into original input line + + arg[2+multflag] = arg[1]; + arg[1+multflag] = arg[0]; + + // invoke sub-style coeff() starting with 1st remaining arg + + if (!none) styles[m]->coeff(narg-1-multflag,&arg[1+multflag]); + + // set setflag and which type pairs map to which sub-style + // if sub-style is none: set hybrid subflag, wipe out map + // else: set hybrid setflag & map only if substyle setflag is set + // if sub-style is new for type pair, add as multiple mapping + // if sub-style exists for type pair, don't add, just update coeffs + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + if (none) { + setflag[i][j] = 1; + nmap[i][j] = 0; + count++; + } else if (styles[m]->setflag[i][j]) { + int k; + for (k = 0; k < nmap[i][j]; k++) + if (map[i][j][k] == m) break; + if (k == nmap[i][j]) map[i][j][nmap[i][j]++] = m; + setflag[i][j] = 1; + count++; + } + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + combine sub-style neigh list requests and create new ones if needed +------------------------------------------------------------------------- */ + +void PairHybridOverlayKokkos::modify_requests() +{ + int i,j; + NeighRequest *irq,*jrq; + + // loop over pair requests only + // if a previous list is same kind with same skip attributes + // then make this one a copy list of that one + // works whether both lists are no-skip or yes-skip + // will not point a list at a copy list, but at copy list's parent + + for (i = 0; i < neighbor->nrequest; i++) { + if (!neighbor->requests[i]->pair) continue; + + irq = neighbor->requests[i]; + for (j = 0; j < i; j++) { + if (!neighbor->requests[j]->pair) continue; + jrq = neighbor->requests[j]; + if (irq->same_kind(jrq) && irq->same_skip(jrq)) { + irq->copy = 1; + irq->otherlist = j; + break; + } + } + } + + // perform same operations on skip lists as pair style = hybrid + + PairHybrid::modify_requests(); +} diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h index c9a50e3bb1..2e4899a1f3 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.h +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h @@ -20,14 +20,18 @@ PairStyle(hybrid/overlay/kk,PairHybridOverlayKokkos) #ifndef LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H #define LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H -#include "pair_hybrid_overlay.h" +#include "pair_hybrid_kokkos.h" namespace LAMMPS_NS { -class PairHybridOverlayKokkos : public PairHybridOverlay { +class PairHybridOverlayKokkos : public PairHybridKokkos { public: PairHybridOverlayKokkos(class LAMMPS *); virtual ~PairHybridOverlayKokkos() {} + void coeff(int, char **); + + private: + void modify_requests(); }; } -- GitLab From 688df1c2542cef4461b99e99632cce54dd0eb51d Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 13 Jan 2017 14:40:36 -0700 Subject: [PATCH 086/337] fix CUDA type issues in pair_table_rx_kokkos stop using the global DAT, use the pair's DeviceType for all the relevant types. --- src/KOKKOS/pair_table_rx_kokkos.cpp | 34 +++++++++++++++++------------ src/KOKKOS/pair_table_rx_kokkos.h | 3 --- 2 files changed, 20 insertions(+), 17 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 7402a00900..58108c9308 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -272,11 +272,11 @@ ev_tally( F_FLOAT epair, F_FLOAT fpair, F_FLOAT delx, F_FLOAT dely, F_FLOAT delz, Kokkos::View::t_virial_array::array_layout, DeviceType, Kokkos::MemoryTraits::value> > v_vatom, Kokkos::View::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits::value> > v_eatom) { @@ -390,10 +390,14 @@ compute_item( typename ArrayTypes::t_f_array::array_layout, DeviceType, Kokkos::MemoryTraits::value> > f, - Kokkos::View::value> > uCG, - Kokkos::View::value> > uCGnew, + Kokkos::View::t_efloat_1d::array_layout, + DeviceType, + Kokkos::MemoryTraits::value> > uCG, + Kokkos::View::t_efloat_1d::array_layout, + DeviceType, + Kokkos::MemoryTraits::value> > uCGnew, int isite1, int isite2, typename PairTableRXKokkos::TableDeviceConst d_table_const, int eflag, @@ -402,11 +406,11 @@ compute_item( int vflag_global, int vflag_atom, Kokkos::View::t_virial_array::array_layout, DeviceType, Kokkos::MemoryTraits::value> > v_vatom, Kokkos::View::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits::value> > v_eatom) { EV_FLOAT ev; @@ -532,9 +536,11 @@ static void compute_all_items( typename ArrayTypes::t_f_array::array_layout, DeviceType, Kokkos::MemoryTraits::value> > f, - Kokkos::View::t_efloat_1d::array_layout, DeviceType,Kokkos::MemoryTraits::value> > uCG, - Kokkos::View::t_efloat_1d::array_layout, DeviceType,Kokkos::MemoryTraits::value> > uCGnew, int isite1, int isite2, typename PairTableRXKokkos::TableDeviceConst d_table_const, @@ -544,11 +550,11 @@ static void compute_all_items( int vflag_global, int vflag_atom, Kokkos::View::t_virial_array::array_layout, DeviceType, Kokkos::MemoryTraits::value> > v_vatom, Kokkos::View::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits::value> > v_eatom) { if (eflag || vflag) { @@ -627,12 +633,12 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (eflag_atom) { memory->destroy_kokkos(k_eatom,eatom); memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); - d_eatom = k_eatom.d_view; + d_eatom = k_eatom.template view(); } if (vflag_atom) { memory->destroy_kokkos(k_vatom,vatom); memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom"); - d_vatom = k_vatom.d_view; + d_vatom = k_vatom.template view(); } atomKK->sync(execution_space,datamask_read); diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index c7ecd370a4..54c114a433 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -30,9 +30,6 @@ namespace LAMMPS_NS { template class PairTableRXKokkos : public PairTable { public: - - using DAT = ArrayTypes; - enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; typedef DeviceType device_type; -- GitLab From 91d68e26eff86b7e1fe50bb3786b13b7f6a07b30 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 17 Jan 2017 12:26:00 -0700 Subject: [PATCH 087/337] Prevent overlapping host/device computation in pair_hybrid_kokkos --- src/KOKKOS/pair_hybrid_kokkos.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 973d60348f..9c0948b7d4 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -35,6 +35,11 @@ using namespace LAMMPS_NS; PairHybridKokkos::PairHybridKokkos(LAMMPS *lmp) : PairHybrid(lmp) { atomKK = (AtomKokkos *) atom; + + // prevent overlapping host/device computation, which isn't + // yet supported by pair_hybrid_kokkos + execution_space = Device; + datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; } -- GitLab From 8b4130c0cbbbf6bfb69e01d51f5ba47c94ecd3ed Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 17 Jan 2017 13:28:55 -0700 Subject: [PATCH 088/337] Fixing issue with pressure in pair_hybrid_kokkos --- src/KOKKOS/pair_hybrid_kokkos.cpp | 9 ++++++++- src/KOKKOS/pair_hybrid_kokkos.h | 9 +++++++++ 2 files changed, 17 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 9c0948b7d4..337b56c6ce 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -148,5 +148,12 @@ void PairHybridKokkos::compute(int eflag, int vflag) delete [] saved_special; - if (vflag_fdotr) virial_fdotr_compute(); + // perform virial_fdotr on device + + atomKK->sync(Device,X_MASK|F_MASK); + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + + if (vflag_fdotr) + pair_virial_fdotr_compute(this); } diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h index cfcef7fb31..62d325925b 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.h +++ b/src/KOKKOS/pair_hybrid_kokkos.h @@ -22,6 +22,8 @@ PairStyle(hybrid/kk,PairHybridKokkos) #include #include "pair_hybrid.h" +#include "pair_kokkos.h" +#include "kokkos_type.h" namespace LAMMPS_NS { @@ -33,9 +35,16 @@ class PairHybridKokkos : public PairHybrid { friend class Respa; friend class Info; public: + typedef LMPDeviceType device_type; + PairHybridKokkos(class LAMMPS *); virtual ~PairHybridKokkos(); void compute(int, int); + + private: + DAT::t_x_array_randomread x; + DAT::t_f_array f; + friend void pair_virial_fdotr_compute(PairHybridKokkos*); }; } -- GitLab From 5569c4c130c08656ddf4313127effcd039185bf6 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 17 Jan 2017 16:19:25 -0700 Subject: [PATCH 089/337] Fixing GPU memory issue with fix_property_atom_kokkos --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 58fc9c46c3..82d45dfcd4 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -86,12 +86,12 @@ void AtomVecDPDKokkos::grow(int n) memory->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew"); memory->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem"); - grow_reset(); - sync(Host,ALL_MASK); - if (atom->nextra_grow) for (int iextra = 0; iextra < atom->nextra_grow; iextra++) modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); + + grow_reset(); + sync(Host,ALL_MASK); } /* ---------------------------------------------------------------------- -- GitLab From 96636c7514a8fa9f978e3bbb42972a986e458285 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 17 Jan 2017 16:43:55 -0700 Subject: [PATCH 090/337] Fixing warnings in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 4 ++-- src/KOKKOS/pair_exp6_rx_kokkos.h | 18 ++++++++++++++++++ 2 files changed, 20 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 3ce6b78e57..9be44666aa 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -284,7 +284,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::value> > a_uCG = uCG; Kokkos::View::value> > a_uCGnew = uCGnew; - int i,j,jj,jnum,itype,jtype; + int i,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; double rsq,r2inv,r6inv,forceExp6,factor_lj; double rCut,rCutInv,rCut2inv,rCut6inv,rCutExp,urc,durc; @@ -508,7 +508,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxComputeall(FLERR,"alpha_ij is 6.0 in pair exp6"); + k_error_flag.d_view() = 1; // A3. Compute some convenient quantities for evaluating the force rminv = 1.0/rm12_ij; diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 488c9d0039..1f2172471b 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -150,6 +150,24 @@ class PairExp6rxKokkos : public PairExp6rx { friend void pair_virial_fdotr_compute(PairExp6rxKokkos*); }; + +// optimized version of pow(x,n) with n being integer +// up to 10x faster than pow(x,y) + +KOKKOS_INLINE_FUNCTION +static double powint(const double &x, const int n) { + double yy,ww; + + if (x == 0.0) return 0.0; + int nn = (n > 0) ? n : -n; + ww = x; + + for (yy = 1.0; nn != 0; nn >>= 1, ww *=ww) + if (nn & 1) yy *= ww; + + return (n > 0) ? yy : 1.0/yy; +}; + } #endif -- GitLab From b38733e5a2b73e6f1a3d6ec37958bc68251f2bca Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 18 Jan 2017 10:15:06 -0700 Subject: [PATCH 091/337] Fixing GPU memory issue in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 9be44666aa..bde3a32b4b 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -659,6 +659,10 @@ void PairExp6rxKokkos::coeff(int narg, char **arg) s_coeffEps[i] = coeffEps[i]; s_coeffRm[i] = coeffRm[i]; } + + k_params.template modify(); + k_params.template sync(); + d_params = k_params.template view(); } /* ---------------------------------------------------------------------- */ @@ -776,10 +780,6 @@ void PairExp6rxKokkos::read_file(char *file) } delete [] words; - - k_params.template modify(); - k_params.template sync(); - d_params = k_params.template view(); } /* ---------------------------------------------------------------------- */ -- GitLab From 2d32fa8ccb046159155212e36b09b663608525d5 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 18 Jan 2017 12:53:40 -0700 Subject: [PATCH 092/337] Fixing GPU memory issues in atom_vec_dpd_kokkos --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 45 +++++++++++++++++++----------- 1 file changed, 28 insertions(+), 17 deletions(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 82d45dfcd4..699ea61c9d 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -256,7 +256,7 @@ int AtomVecDPDKokkos::pack_comm_kokkos(const int &n, // Choose correct forward PackComm kernel if(commKK->forward_comm_on_host) { - sync(Host,X_MASK); + sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); if(pbc_flag) { if(domain->triclinic) { struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, @@ -292,7 +292,7 @@ int AtomVecDPDKokkos::pack_comm_kokkos(const int &n, } LMPHostType::fence(); } else { - sync(Device,X_MASK); + sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); if(pbc_flag) { if(domain->triclinic) { struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, @@ -400,8 +400,8 @@ struct AtomVecDPDKokkos_PackCommSelf { int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, const int nfirst, const int &pbc_flag, const int* const pbc) { if(commKK->forward_comm_on_host) { - sync(Host,X_MASK); - modified(Host,X_MASK); + sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); + modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); if(pbc_flag) { if(domain->triclinic) { struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, @@ -437,8 +437,8 @@ int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list } LMPHostType::fence(); } else { - sync(Device,X_MASK); - modified(Device,X_MASK); + sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); + modified(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); if(pbc_flag) { if(domain->triclinic) { struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, @@ -520,16 +520,16 @@ struct AtomVecDPDKokkos_UnpackComm { void AtomVecDPDKokkos::unpack_comm_kokkos(const int &n, const int &first, const DAT::tdual_xfloat_2d &buf ) { if(commKK->forward_comm_on_host) { - sync(Host,X_MASK); - modified(Host,X_MASK); + sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); + modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, buf,first); Kokkos::parallel_for(n,f); LMPDeviceType::fence(); } else { - sync(Device,X_MASK); - modified(Device,X_MASK); + sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); + modified(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, buf,first); @@ -1107,9 +1107,13 @@ struct AtomVecDPDKokkos_UnpackBorder { void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first, const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { - modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| + DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| + UCG_MASK|UCGNEW_MASK); while (first+n >= nmax) grow(0); - modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| + DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| + UCG_MASK|UCGNEW_MASK); if(space==Host) { struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), h_x,h_tag,h_type,h_mask, @@ -1137,7 +1141,9 @@ void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) { if (i == nmax) grow(0); - modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| + DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| + UCG_MASK|UCGNEW_MASK); h_x(i,0) = buf[m++]; h_x(i,1) = buf[m++]; h_x(i,2) = buf[m++]; @@ -1168,7 +1174,9 @@ void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) { if (i == nmax) grow(0); - modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| + DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| + UCG_MASK|UCGNEW_MASK); h_x(i,0) = buf[m++]; h_x(i,1) = buf[m++]; h_x(i,2) = buf[m++]; @@ -1489,7 +1497,8 @@ int AtomVecDPDKokkos::unpack_exchange(double *buf) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK); + MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); int m = 1; h_x(nlocal,0) = buf[m++]; @@ -1547,7 +1556,8 @@ int AtomVecDPDKokkos::size_restart() int AtomVecDPDKokkos::pack_restart(int i, double *buf) { sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK ); + MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | + UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); int m = 1; buf[m++] = h_x(i,0); @@ -1586,7 +1596,8 @@ int AtomVecDPDKokkos::unpack_restart(double *buf) memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); } modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK ); + MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | + UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); int m = 1; h_x(nlocal,0) = buf[m++]; -- GitLab From e05b1322895337ed3653b74adebfc54208db3649 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 18 Jan 2017 14:18:35 -0700 Subject: [PATCH 093/337] Fixing error check in fix_eos_table_rx_kokkos --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index aff2cdfa2d..40b44d6744 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -404,7 +404,8 @@ void FixEOStableRXKokkos::temperature_lookup(int id, double ui, doub if(it==maxit){ if(isnan(f1) || isnan(f2) || isnan(ui) || isnan(thetai) || isnan(t1) || isnan(t2)) k_error_flag.d_view() = 2; - k_error_flag.d_view() = 3; + else + k_error_flag.d_view() = 3; } thetai = temp; } -- GitLab From 116ae9d0c42aa949f9478a95ba20654804442381 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 18 Jan 2017 14:51:35 -0700 Subject: [PATCH 094/337] Fixing copy bug in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index bde3a32b4b..acba9e473b 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -1095,7 +1095,7 @@ void PairExp6rxKokkos::polynomialScaling(double phi, double &alpha, alpha = (s_coeffAlpha[0]*phi5 + s_coeffAlpha[1]*phi4 + s_coeffAlpha[2]*phi3 + s_coeffAlpha[3]*phi2 + s_coeffAlpha[4]*phi + s_coeffAlpha[5]); epsilon *= (s_coeffEps[0]*phi5 + s_coeffEps[1]*phi4 + s_coeffEps[2]*phi3 + s_coeffEps[3]*phi2 + s_coeffEps[4]*phi + s_coeffEps[5]); - rm *= (s_coeffEps[0]*phi5 + s_coeffEps[1]*phi4 + s_coeffEps[2]*phi3 + s_coeffEps[3]*phi2 + s_coeffEps[4]*phi + s_coeffEps[5]); + rm *= (s_coeffRm[0]*phi5 + s_coeffRm[1]*phi4 + s_coeffRm[2]*phi3 + s_coeffRm[3]*phi2 + s_coeffRm[4]*phi + s_coeffRm[5]); } /* ---------------------------------------------------------------------- */ -- GitLab From cf83ce454369b365efff7210382b7f2a3a246cf1 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 19 Jan 2017 08:44:30 -0700 Subject: [PATCH 095/337] Adding zero compute to pair_dpd_fdt_energy_kokkos --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 32 ++++++++++++----------- 1 file changed, 17 insertions(+), 15 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 5de2b38ed0..ec807a0e08 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -170,21 +170,23 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) EV_FLOAT ev; if (splitFDT_flag) { - if (neighflag == HALF) { - if (newton_pair) { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } else { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } - } else if (neighflag == HALFTHREAD) { - if (newton_pair) { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } else { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (!a0_is_zero) { + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } } else { -- GitLab From 917ca19b340dec624890201ebb7280c2a64fef0a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 19 Jan 2017 09:54:15 -0700 Subject: [PATCH 096/337] Fixing GPU memory issue in modify_kokkos, need to cherry pick back to Master --- src/KOKKOS/modify_kokkos.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/KOKKOS/modify_kokkos.cpp b/src/KOKKOS/modify_kokkos.cpp index ec3831dff8..b4a89c8e39 100644 --- a/src/KOKKOS/modify_kokkos.cpp +++ b/src/KOKKOS/modify_kokkos.cpp @@ -360,9 +360,7 @@ void ModifyKokkos::post_run() for (int i = 0; i < nfix; i++) { atomKK->sync(fix[i]->execution_space, fix[i]->datamask_read); - if (!fix[i]->kokkosable) lmp->kokkos->auto_sync = 1; fix[i]->post_run(); - lmp->kokkos->auto_sync = 0; atomKK->modified(fix[i]->execution_space, fix[i]->datamask_modify); } -- GitLab From de6442d8450cbebc62267dcc6872c58e68947766 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 19 Jan 2017 11:55:22 -0700 Subject: [PATCH 097/337] Fixing GPU memory issues in Kokkos --- src/KOKKOS/domain_kokkos.cpp | 4 ++-- src/KOKKOS/verlet_kokkos.cpp | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp index cf65316ec9..5c1f1a60b9 100644 --- a/src/KOKKOS/domain_kokkos.cpp +++ b/src/KOKKOS/domain_kokkos.cpp @@ -354,7 +354,6 @@ void DomainKokkos::pbc() } atomKK->sync(Device,X_MASK|V_MASK|MASK_MASK|IMAGE_MASK); - atomKK->modified(Device,X_MASK|V_MASK|IMAGE_MASK); if (xperiodic || yperiodic || zperiodic) { if (deform_vremap) { @@ -385,8 +384,9 @@ void DomainKokkos::pbc() Kokkos::parallel_for(nlocal,f); } } - LMPDeviceType::fence(); + + atomKK->modified(Device,X_MASK|V_MASK|IMAGE_MASK); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp index 20c4035276..53b4042376 100644 --- a/src/KOKKOS/verlet_kokkos.cpp +++ b/src/KOKKOS/verlet_kokkos.cpp @@ -170,7 +170,7 @@ void VerletKokkos::setup() modify->setup(vflag); output->setup(); - lmp->kokkos->auto_sync = 0; + lmp->kokkos->auto_sync = 1; update->setupflag = 1; } -- GitLab From 521f3df3d5939fe2d61b3fb9f2e756200822ba6e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 19 Jan 2017 16:54:50 -0700 Subject: [PATCH 098/337] Initialize variables in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index acba9e473b..dd3228efc4 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -311,6 +311,9 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute Date: Tue, 24 Jan 2017 11:24:47 -0700 Subject: [PATCH 099/337] Fixing GPU memory issue in fix_eos_table_rx_kokkos --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 40b44d6744..38222e6dd7 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -45,6 +45,8 @@ template FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char **arg) : FixEOStableRX(lmp, narg, arg) { + int kokkosable = 1; + atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; datamask_read = EMPTY_MASK; @@ -181,7 +183,7 @@ void FixEOStableRXKokkos::init() } else { atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); - atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK); + atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK | UCHEM_MASK); } error_check(); @@ -223,9 +225,8 @@ void FixEOStableRXKokkos::post_integrate() dvector = atomKK->k_dvector.view(); atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); - atomKK->modified(execution_space,DPDTHETA_MASK); - Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + atomKK->modified(execution_space,DPDTHETA_MASK); error_check(); -- GitLab From 8e808f6c6b861cd46329b3c4d58e97631661896d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 24 Jan 2017 11:45:27 -0700 Subject: [PATCH 100/337] Zeroing variables in pair_exp6_rx_kokkos to match pull request --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 64 ++++++++++++++++-------------- 1 file changed, 34 insertions(+), 30 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index dd3228efc4..23c217ef6e 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -311,9 +311,6 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxComputetemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + // + // Apply Mixing Rule to get the overall force for the CG pair + // + if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12; + else fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21; + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + a_f(j,0) -= delx*fpair; + a_f(j,1) -= dely*fpair; + a_f(j,2) -= delz*fpair; } + + if (isite1 == isite2) evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12; + else evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21; + evdwl *= factor_lj; + + uCGnew_i += 0.5*evdwl; + if (NEWTON_PAIR || j < nlocal) + a_uCGnew[j] += 0.5*evdwl; + evdwl = evdwlOld; + if (EVFLAG) + ev.evdwl += ((NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } } -- GitLab From c617bc180afd1295fd49ffa71fdf779e8bf67603 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 26 Jan 2017 08:52:17 -0700 Subject: [PATCH 101/337] Adding sync/modify to pair_multi_lucy_rx_kokkos --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 14 +++++++++----- 1 file changed, 9 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index fac1478e32..8399fccc64 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -183,8 +183,6 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in dvector = atomKK->k_dvector.view(); atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DPDRHO_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); - if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); - else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); k_cutsq.template sync(); nlocal = atom->nlocal; @@ -231,6 +229,9 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in } } + if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); + else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); + k_error_flag.template modify(); k_error_flag.template sync(); if (k_error_flag.h_view() == 1) @@ -454,7 +455,6 @@ void PairMultiLucyRXKokkos::computeLocalDensity() nlocal = atom->nlocal; atomKK->sync(execution_space,X_MASK | TYPE_MASK | DPDRHO_MASK); - atomKK->modified(execution_space,DPDRHO_MASK); const int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); @@ -492,14 +492,14 @@ void PairMultiLucyRXKokkos::computeLocalDensity() Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + atomKK->modified(execution_space,DPDRHO_MASK); + // communicate and sum densities (on the host) if (newton_pair) { - atomKK->modified(execution_space,DPDRHO_MASK); atomKK->sync(Host,DPDRHO_MASK); comm->reverse_comm_pair(this); atomKK->modified(Host,DPDRHO_MASK); - atomKK->sync(execution_space,DPDRHO_MASK); } comm->forward_comm_pair(this); @@ -687,6 +687,8 @@ int PairMultiLucyRXKokkos::pack_forward_comm(int n, int *list, doubl { int i,j,m; + atomKK->sync(Host,DPDRHO_MASK); + m = 0; for (i = 0; i < n; i++) { j = list[i]; @@ -705,6 +707,8 @@ void PairMultiLucyRXKokkos::unpack_forward_comm(int n, int first, do m = 0; last = first + n; for (i = first; i < last; i++) h_rho[i] = buf[m++]; + + atomKK->modified(Host,DPDRHO_MASK); } /* ---------------------------------------------------------------------- */ -- GitLab From 8050eb3aa85c95fd55433208f185ff7f9bc74e02 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 26 Jan 2017 09:17:59 -0700 Subject: [PATCH 102/337] Another tweak to sync/modify in pair_multi_lucy_rx_kokkos --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 8399fccc64..2e6d48227f 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -496,11 +496,8 @@ void PairMultiLucyRXKokkos::computeLocalDensity() // communicate and sum densities (on the host) - if (newton_pair) { - atomKK->sync(Host,DPDRHO_MASK); + if (newton_pair) comm->reverse_comm_pair(this); - atomKK->modified(Host,DPDRHO_MASK); - } comm->forward_comm_pair(this); } @@ -648,6 +645,8 @@ template int PairMultiLucyRXKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf, int pbc_flag, int *pbc) { + atomKK->sync(execution_space,DPDRHO_MASK); + d_sendlist = k_sendlist.view(); iswap = iswap_in; v_buf = buf.view(); @@ -672,6 +671,8 @@ void PairMultiLucyRXKokkos::unpack_forward_comm_kokkos(int n, int fi v_buf = buf.view(); Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); DeviceType::fence(); + + atomKK->modified(execution_space,DPDRHO_MASK); } template @@ -718,6 +719,8 @@ int PairMultiLucyRXKokkos::pack_reverse_comm(int n, int first, doubl { int i,m,last; + atomKK->sync(Host,DPDRHO_MASK); + m = 0; last = first + n; for (i = first; i < last; i++) buf[m++] = h_rho[i]; @@ -736,6 +739,8 @@ void PairMultiLucyRXKokkos::unpack_reverse_comm(int n, int *list, do j = list[i]; h_rho[j] += buf[m++]; } + + atomKK->modified(Host,DPDRHO_MASK); } /* ---------------------------------------------------------------------- */ -- GitLab From 6cc969db9282e5712ce659b951615b14366a7e78 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 26 Jan 2017 09:24:13 -0700 Subject: [PATCH 103/337] Fixing warnings in Kokkos --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 2 +- src/KOKKOS/rand_pool_wrap_kokkos.h | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 38222e6dd7..8487fd4c4f 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -45,7 +45,7 @@ template FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char **arg) : FixEOStableRX(lmp, narg, arg) { - int kokkosable = 1; + kokkosable = 1; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h index 349896ee9a..ce134e5215 100644 --- a/src/KOKKOS/rand_pool_wrap_kokkos.h +++ b/src/KOKKOS/rand_pool_wrap_kokkos.h @@ -24,6 +24,7 @@ namespace LAMMPS_NS { struct RandWrap { class RanMars* rng; + KOKKOS_INLINE_FUNCTION RandWrap() { rng = NULL; } -- GitLab From be13ecfa17cf837b0b1b4a69f8b0e733b9c5dae3 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 26 Jan 2017 10:03:43 -0700 Subject: [PATCH 104/337] Fixing Kokkos warnings --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 2 ++ src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 13 +------------ 2 files changed, 3 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 2c2b78ac57..7d1749eb94 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -80,7 +80,9 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { int sbmask(const int& j) const; struct params_dpd { + KOKKOS_INLINE_FUNCTION params_dpd(){cut=0;a0=0;sigma=0;kappa=0;}; + KOKKOS_INLINE_FUNCTION params_dpd(int i){cut=0;a0=0;sigma=0;kappa=0;}; F_FLOAT cut,a0,sigma,kappa; }; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 2e6d48227f..30b49a8e8d 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -54,17 +54,6 @@ enum{NONE,RLINEAR,RSQ}; #define oneFluidParameter (-1) #define isOneFluid(_site) ( (_site) == oneFluidParameter ) -static const char cite_pair_multi_lucy_rx[] = - "pair_style multi/lucy/rx command:\n\n" - "@Article{Moore16,\n" - " author = {J.D. Moore, B.C. Barnes, S. Izvekov, M. Lisal, M.S. Sellers, D.E. Taylor and J. K. Brennan},\n" - " title = {A coarse-grain force field for RDX: Density dependent and energy conserving},\n" - " journal = {J. Chem. Phys.},\n" - " year = 2016,\n" - " volume = 144\n" - " pages = {104501}\n" - "}\n\n"; - /* ---------------------------------------------------------------------- */ template @@ -278,7 +267,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute::value> > a_f = f; - int i,jj,inum,jnum,itype,jtype,itable; + int i,jj,jnum,itype,jtype,itable; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; double rsq; -- GitLab From 85c8db5f86c7becfdb6c2d6831368abebabae0d4 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 26 Jan 2017 10:09:45 -0700 Subject: [PATCH 105/337] Fixing warning in pair_dpd_fdt_energy_kokkos --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index ec807a0e08..84a489bcc3 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -277,7 +277,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp // The f array is atomic for Half/Thread neighbor style Kokkos::View::value> > a_f = f; - int i,j,jj,inum,jnum,itype,jtype; + int i,j,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double rsq,r,rinv,wd,wr,factor_dpd; -- GitLab From ebe27c65e18645f6aded43a039c8c3af2337afac Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 26 Jan 2017 10:33:03 -0700 Subject: [PATCH 106/337] Removing duplicate code in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 4 ++-- src/KOKKOS/pair_exp6_rx_kokkos.h | 18 ------------------ 2 files changed, 2 insertions(+), 20 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 23c217ef6e..962dcfd031 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -25,7 +25,7 @@ #include "force.h" #include "neigh_list.h" #include "math_const.h" -#include "math_special.h" +#include "math_special_kokkos.h" #include "memory.h" #include "error.h" #include "modify.h" @@ -36,7 +36,7 @@ using namespace LAMMPS_NS; using namespace MathConst; -using namespace MathSpecial; +using namespace MathSpecialKokkos; #define MAXLINE 1024 #define DELTA 4 diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 1f2172471b..488c9d0039 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -150,24 +150,6 @@ class PairExp6rxKokkos : public PairExp6rx { friend void pair_virial_fdotr_compute(PairExp6rxKokkos*); }; - -// optimized version of pow(x,n) with n being integer -// up to 10x faster than pow(x,y) - -KOKKOS_INLINE_FUNCTION -static double powint(const double &x, const int n) { - double yy,ww; - - if (x == 0.0) return 0.0; - int nn = (n > 0) ? n : -n; - ww = x; - - for (yy = 1.0; nn != 0; nn >>= 1, ww *=ww) - if (nn & 1) yy *= ww; - - return (n > 0) ? yy : 1.0/yy; -}; - } #endif -- GitLab From a1f4551ac20e6660d7903f779ad67b4e56d7069d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 27 Jan 2017 10:18:41 -0700 Subject: [PATCH 107/337] Adding missing sync/modified in atom_vec_dpd_kokkos --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 101 ++++++++++++++++++++++++----- 1 file changed, 83 insertions(+), 18 deletions(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 699ea61c9d..820f11c215 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -156,6 +156,10 @@ void AtomVecDPDKokkos::grow_reset() void AtomVecDPDKokkos::copy(int i, int j, int delflag) { + sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | + UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); + h_tag[j] = h_tag[i]; h_type[j] = h_type[i]; mask[j] = mask[i]; @@ -176,6 +180,10 @@ void AtomVecDPDKokkos::copy(int i, int j, int delflag) if (atom->nextra_grow) for (int iextra = 0; iextra < atom->nextra_grow; iextra++) modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); + + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | + UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); } /* ---------------------------------------------------------------------- */ @@ -546,6 +554,8 @@ int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf, int i,j,m; double dx,dy,dz; + sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); + m = 0; if (pbc_flag == 0) { for (i = 0; i < n; i++) { @@ -590,6 +600,8 @@ int AtomVecDPDKokkos::pack_comm_vel(int n, int *list, double *buf, int i,j,m; double dx,dy,dz,dvx,dvy,dvz; + sync(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); + m = 0; if (pbc_flag == 0) { for (i = 0; i < n; i++) { @@ -674,6 +686,8 @@ void AtomVecDPDKokkos::unpack_comm(int n, int first, double *buf) h_uMech[i] = buf[m++]; h_uChem[i] = buf[m++]; } + + modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); } /* ---------------------------------------------------------------------- */ @@ -696,6 +710,8 @@ void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf) h_uMech[i] = buf[m++]; h_uChem[i] = buf[m++]; } + + modified(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); } /* ---------------------------------------------------------------------- */ @@ -805,6 +821,8 @@ int AtomVecDPDKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DA { X_FLOAT dx,dy,dz; + sync(space,ALL_MASK); + if (pbc_flag != 0) { if (domain->triclinic == 0) { dx = pbc[0]*domain->xprd; @@ -864,6 +882,8 @@ int AtomVecDPDKokkos::pack_border(int n, int *list, double *buf, int i,j,m; double dx,dy,dz; + sync(Host,ALL_MASK); + m = 0; if (pbc_flag == 0) { for (i = 0; i < n; i++) { @@ -923,6 +943,8 @@ int AtomVecDPDKokkos::pack_border_vel(int n, int *list, double *buf, int i,j,m; double dx,dy,dz,dvx,dvy,dvz; + sync(Host,ALL_MASK); + m = 0; if (pbc_flag == 0) { for (i = 0; i < n; i++) { @@ -1016,6 +1038,9 @@ int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf) { int i,j,m; + sync(Host,DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + m = 0; for (i = 0; i < n; i++) { j = list[i]; @@ -1035,6 +1060,9 @@ int AtomVecDPDKokkos::pack_border_hybrid(int n, int *list, double *buf) { int i,j,m; + sync(Host,DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + m = 0; for (i = 0; i < n; i++) { j = list[i]; @@ -1113,7 +1141,7 @@ void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first, while (first+n >= nmax) grow(0); modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| - UCG_MASK|UCGNEW_MASK); + UCG_MASK|UCGNEW_MASK|DVECTOR_MASK); if(space==Host) { struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), h_x,h_tag,h_type,h_mask, @@ -1141,9 +1169,7 @@ void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) { if (i == nmax) grow(0); - modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| - DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| - UCG_MASK|UCGNEW_MASK); + h_x(i,0) = buf[m++]; h_x(i,1) = buf[m++]; h_x(i,2) = buf[m++]; @@ -1162,6 +1188,10 @@ void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) for (int iextra = 0; iextra < atom->nextra_border; iextra++) m += modify->fix[atom->extra_border[iextra]]-> unpack_border(n,first,&buf[m]); + + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| + DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| + UCG_MASK|UCGNEW_MASK|DVECTOR_MASK); } /* ---------------------------------------------------------------------- */ @@ -1174,9 +1204,7 @@ void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) { if (i == nmax) grow(0); - modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| - DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| - UCG_MASK|UCGNEW_MASK); + h_x(i,0) = buf[m++]; h_x(i,1) = buf[m++]; h_x(i,2) = buf[m++]; @@ -1198,6 +1226,10 @@ void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) for (int iextra = 0; iextra < atom->nextra_border; iextra++) m += modify->fix[atom->extra_border[iextra]]-> unpack_border(n,first,&buf[m]); + + modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| + DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| + UCG_MASK|UCGNEW_MASK|DVECTOR_MASK); } /* ---------------------------------------------------------------------- */ @@ -1216,6 +1248,10 @@ int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) h_uCG(i) = buf[m++]; h_uCGnew(i) = buf[m++]; } + + modified(Host,DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + return m; } @@ -1235,6 +1271,10 @@ int AtomVecDPDKokkos::unpack_border_hybrid(int n, int first, double *buf) h_uCG(i) = buf[m++]; h_uCGnew(i) = buf[m++]; } + + modified(Host,DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + return m; } @@ -1356,23 +1396,31 @@ int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d int newsize = nsend*17/k_buf.view().dimension_1()+1; k_buf.resize(newsize,k_buf.view().dimension_1()); } + sync(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK | + DVECTOR_MASK); if(space == Host) { AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); Kokkos::parallel_for(nsend,f); LMPHostType::fence(); - return nsend*17; } else { AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); Kokkos::parallel_for(nsend,f); LMPDeviceType::fence(); - return nsend*17; } + return nsend*17; } /* ---------------------------------------------------------------------- */ int AtomVecDPDKokkos::pack_exchange(int i, double *buf) { + sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK | + DVECTOR_MASK); + int m = 1; buf[m++] = h_x(i,0); buf[m++] = h_x(i,1); @@ -1475,7 +1523,6 @@ int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nre AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); Kokkos::parallel_for(nrecv/17,f); LMPHostType::fence(); - return k_count.h_view(0); } else { k_count.h_view(0) = nlocal; k_count.modify(); @@ -1485,9 +1532,14 @@ int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nre LMPDeviceType::fence(); k_count.modify(); k_count.sync(); - - return k_count.h_view(0); } + + modified(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK | + DVECTOR_MASK); + + return k_count.h_view(0); } /* ---------------------------------------------------------------------- */ @@ -1496,9 +1548,6 @@ int AtomVecDPDKokkos::unpack_exchange(double *buf) { int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | - UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); int m = 1; h_x(nlocal,0) = buf[m++]; @@ -1523,6 +1572,11 @@ int AtomVecDPDKokkos::unpack_exchange(double *buf) m += modify->fix[atom->extra_grow[iextra]]-> unpack_exchange(nlocal,&buf[m]); + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK | + DVECTOR_MASK); + atom->nlocal++; return m; } @@ -1595,9 +1649,6 @@ int AtomVecDPDKokkos::unpack_restart(double *buf) if (atom->nextra_store) memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); } - modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | - UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); int m = 1; h_x(nlocal,0) = buf[m++]; @@ -1621,6 +1672,10 @@ int AtomVecDPDKokkos::unpack_restart(double *buf) for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; } + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | + UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); + atom->nlocal++; return m; } @@ -1661,6 +1716,10 @@ void AtomVecDPDKokkos::create_atom(int itype, double *coord) h_uCGnew[nlocal] = 0.0; h_duChem[nlocal] = 0.0; + //atomKK->modified(Host,TAG_MASK|TYPE_MASK|DPDTHETA_MASK|X_MASK|IMAGE_MASK| + // MASK_MASK|V_MASK|DPDRHO_MASK|UCOND_MASK|UMECH_MASK| + // UCHEM_MASK|UCG_MASK|UCGNEW_MASK); + atom->nlocal++; } @@ -1716,6 +1775,8 @@ int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) { h_dpdTheta(nlocal) = atof(values[0]); + atomKK->modified(Host,DPDTHETA_MASK); + return 1; } @@ -1725,6 +1786,8 @@ int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) void AtomVecDPDKokkos::pack_data(double **buf) { + atomKK->sync(Host,TAG_MASK|TYPE_MASK|DPDTHETA_MASK|X_MASK|IMAGE_MASK); + int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { buf[i][0] = ubuf(h_tag(i)).d; @@ -1745,6 +1808,8 @@ void AtomVecDPDKokkos::pack_data(double **buf) int AtomVecDPDKokkos::pack_data_hybrid(int i, double *buf) { + atomKK->sync(Host,DPDTHETA_MASK); + buf[0] = h_dpdTheta(i); return 1; } -- GitLab From 43d61f313f566b53fd00112b594395a3c40b2145 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sun, 22 Jan 2017 15:03:45 -0500 Subject: [PATCH 108/337] Initial bare-bones port of FixRX to Kokkos. Initial port of USER-DPD/fix_rx.cpp to KOKKOS/fix_rx_kokkos.cpp. Using parallel_reduce(...) but still using host-only data. TODO: 1. Switch to KOKKOS datatypes for sparse-kinetics data; dense is finished. 2. Switch to using KOKKOS data for dvector. 3. Remove dependencies in rhs(...) on atom. Store those consts in UserData{} or as member constants. 4. Port ComputeLocalTemp(...) to Kokkos (needs pairing algorithm). --- src/KOKKOS/fix_rx_kokkos.cpp | 887 +++++++++++++++++++++++++++++++++++ src/KOKKOS/fix_rx_kokkos.h | 124 +++++ 2 files changed, 1011 insertions(+) create mode 100644 src/KOKKOS/fix_rx_kokkos.cpp create mode 100644 src/KOKKOS/fix_rx_kokkos.h diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp new file mode 100644 index 0000000000..f8a10dff93 --- /dev/null +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -0,0 +1,887 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_rx_kokkos.h" +#include "atom_masks.h" +#include "atom_kokkos.h" +#include "force.h" +#include "memory.h" +#include "update.h" +#include "respa.h" +#include "modify.h" +#include "error.h" +#include "math_special.h" + +#include // DBL_EPSILON + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathSpecial; + +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + +#define SparseKinetics_enableIntegralReactions (true) +#define SparseKinetics_invalidIndex (-1) + +namespace /* anonymous */ +{ + +typedef double TimerType; +TimerType getTimeStamp(void) { return MPI_Wtime(); } +double getElapsedTime( const TimerType &t0, const TimerType &t1) { return t1-t0; } + +} // end namespace + +/* ---------------------------------------------------------------------- */ + +template +FixRxKokkos::FixRxKokkos(LAMMPS *lmp, int narg, char **arg) : + FixRX(lmp, narg, arg), + pairDPDEKK(NULL), + update_kinetics_data(true) +{ + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; + + printf("Inside FixRxKokkos::FixRxKokkos\n"); +} + +template +FixRxKokkos::~FixRxKokkos() +{ + printf("Inside FixRxKokkos::~FixRxKokkos\n"); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::init() +{ + printf("Inside FixRxKokkos::init\n"); + + // Call the parent's version. + FixRX::init(); + + pairDPDEKK = dynamic_cast(pairDPDE); + if (pairDPDEKK == NULL) + error->all(FLERR,"Must use pair_style dpd/fdt/energy/kk with fix rx/kk"); + + if (update_kinetics_data) + create_kinetics_data(); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::rk4(const double t_stop, double *y, double *rwork, void* v_params) const +{ + double *k1 = rwork; + double *k2 = k1 + nspecies; + double *k3 = k2 + nspecies; + double *k4 = k3 + nspecies; + double *yp = k4 + nspecies; + + const int numSteps = minSteps; + + const double h = t_stop / double(numSteps); + + // Run the requested steps with h. + for (int step = 0; step < numSteps; step++) + { + // k1 + rhs(0.0,y,k1,v_params); + + // k2 + for (int ispecies = 0; ispecies < nspecies; ispecies++) + yp[ispecies] = y[ispecies] + 0.5*h*k1[ispecies]; + + rhs(0.0,yp,k2,v_params); + + // k3 + for (int ispecies = 0; ispecies < nspecies; ispecies++) + yp[ispecies] = y[ispecies] + 0.5*h*k2[ispecies]; + + rhs(0.0,yp,k3,v_params); + + // k4 + for (int ispecies = 0; ispecies < nspecies; ispecies++) + yp[ispecies] = y[ispecies] + h*k3[ispecies]; + + rhs(0.0,yp,k4,v_params); + + for (int ispecies = 0; ispecies < nspecies; ispecies++) + y[ispecies] += h*(k1[ispecies]/6.0 + k2[ispecies]/3.0 + k3[ispecies]/3.0 + k4[ispecies]/6.0); + + } // end for (int step... + +} + +/* ---------------------------------------------------------------------- */ + +// f1 = dt*f(t,x) +// f2 = dt*f(t+ c20*dt,x + c21*f1) +// f3 = dt*f(t+ c30*dt,x + c31*f1 + c32*f2) +// f4 = dt*f(t+ c40*dt,x + c41*f1 + c42*f2 + c43*f3) +// f5 = dt*f(t+dt,x + c51*f1 + c52*f2 + c53*f3 + c54*f4) +// f6 = dt*f(t+ c60*dt,x + c61*f1 + c62*f2 + c63*f3 + c64*f4 + c65*f5) +// +// fifth-order runge-kutta integration +// x5 = x + b1*f1 + b3*f3 + b4*f4 + b5*f5 + b6*f6 +// fourth-order runge-kutta integration +// x = x + a1*f1 + a3*f3 + a4*f4 + a5*f5 + +template +void FixRxKokkos::rkf45_step (const int neq, const double h, double y[], double y_out[], double rwk[], void* v_param) const +{ + const double c21=0.25; + const double c31=0.09375; + const double c32=0.28125; + const double c41=0.87938097405553; + const double c42=-3.2771961766045; + const double c43=3.3208921256258; + const double c51=2.0324074074074; + const double c52=-8.0; + const double c53=7.1734892787524; + const double c54=-0.20589668615984; + const double c61=-0.2962962962963; + const double c62=2.0; + const double c63=-1.3816764132554; + const double c64=0.45297270955166; + const double c65=-0.275; + const double a1=0.11574074074074; + const double a3=0.54892787524366; + const double a4=0.5353313840156; + const double a5=-0.2; + const double b1=0.11851851851852; + const double b3=0.51898635477583; + const double b4=0.50613149034201; + const double b5=-0.18; + const double b6=0.036363636363636; + + // local dependent variables (5 total) + double* f1 = &rwk[ 0]; + double* f2 = &rwk[ neq]; + double* f3 = &rwk[2*neq]; + double* f4 = &rwk[3*neq]; + double* f5 = &rwk[4*neq]; + double* f6 = &rwk[5*neq]; + + // scratch for the intermediate solution. + //double* ytmp = &rwk[6*neq]; + double* ytmp = y_out; + + // 1) + rhs (0.0, y, f1, v_param); + + for (int k = 0; k < neq; k++){ + f1[k] *= h; + ytmp[k] = y[k] + c21 * f1[k]; + } + + // 2) + rhs(0.0, ytmp, f2, v_param); + + for (int k = 0; k < neq; k++){ + f2[k] *= h; + ytmp[k] = y[k] + c31 * f1[k] + c32 * f2[k]; + } + + // 3) + rhs(0.0, ytmp, f3, v_param); + + for (int k = 0; k < neq; k++) { + f3[k] *= h; + ytmp[k] = y[k] + c41 * f1[k] + c42 * f2[k] + c43 * f3[k]; + } + + // 4) + rhs(0.0, ytmp, f4, v_param); + + for (int k = 0; k < neq; k++) { + f4[k] *= h; + ytmp[k] = y[k] + c51 * f1[k] + c52 * f2[k] + c53 * f3[k] + c54 * f4[k]; + } + + // 5) + rhs(0.0, ytmp, f5, v_param); + + for (int k = 0; k < neq; k++) { + f5[k] *= h; + ytmp[k] = y[k] + c61*f1[k] + c62*f2[k] + c63*f3[k] + c64*f4[k] + c65*f5[k]; + } + + // 6) + rhs(0.0, ytmp, f6, v_param); + + for (int k = 0; k < neq; k++) + { + //const double f6 = h * ydot[k]; + f6[k] *= h; + + // 5th-order solution. + const double r5 = b1*f1[k] + b3*f3[k] + b4*f4[k] + b5*f5[k] + b6*f6[k]; + + // 4th-order solution. + const double r4 = a1*f1[k] + a3*f3[k] + a4*f4[k] + a5*f5[k]; + + // Truncation error: difference between 4th and 5th-order solutions. + rwk[k] = fabs(r5 - r4); + + // Update solution. + //y_out[k] = y[k] + r5; // Local extrapolation + y_out[k] = y[k] + r4; + } + + return; +} + +template +int FixRxKokkos::rkf45_h0 + (const int neq, const double t, const double t_stop, + const double hmin, const double hmax, + double& h0, double y[], double rwk[], void* v_params) const +{ + // Set lower and upper bounds on h0, and take geometric mean as first trial value. + // Exit with this value if the bounds cross each other. + + // Adjust upper bound based on ydot ... + double hg = sqrt(hmin*hmax); + + //if (hmax < hmin) + //{ + // h0 = hg; + // return; + //} + + // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1 + + double *ydot = rwk; + double *y1 = ydot + neq; + double *ydot1 = y1 + neq; + + const int max_iters = 10; + bool hnew_is_ok = false; + double hnew = hg; + int iter = 0; + + // compute ydot at t=t0 + rhs (t, y, ydot, v_params); + + while(1) + { + // Estimate y'' with finite-difference ... + + for (int k = 0; k < neq; k++) + y1[k] = y[k] + hg * ydot[k]; + + // compute y' at t1 + rhs (t + hg, y1, ydot1, v_params); + + // Compute WRMS norm of y'' + double yddnrm = 0.0; + for (int k = 0; k < neq; k++){ + double ydd = (ydot1[k] - ydot[k]) / hg; + double wterr = ydd / (relTol * fabs( y[k] ) + absTol); + yddnrm += wterr * wterr; + } + + yddnrm = sqrt( yddnrm / double(neq) ); + + //std::cout << "iter " << _iter << " hg " << hg << " y'' " << yddnrm << std::endl; + //std::cout << "ydot " << ydot[neq-1] << std::endl; + + // should we accept this? + if (hnew_is_ok || iter == max_iters){ + hnew = hg; + if (iter == max_iters) + fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); + break; + } + + // Get the new value of h ... + hnew = (yddnrm*hmax*hmax > 2.0) ? sqrt(2.0 / yddnrm) : sqrt(hg * hmax); + + // test the stopping conditions. + double hrat = hnew / hg; + + // Accept this value ... the bias factor should bring it within range. + if ( (hrat > 0.5) && (hrat < 2.0) ) + hnew_is_ok = true; + + // If y'' is still bad after a few iterations, just accept h and give up. + if ( (iter > 1) && hrat > 2.0 ) { + hnew = hg; + hnew_is_ok = true; + } + + //printf("iter=%d, yddnrw=%e, hnew=%e, hmin=%e, hmax=%e\n", iter, yddnrm, hnew, hmin, hmax); + + hg = hnew; + iter ++; + } + + // bound and bias estimate + h0 = hnew * 0.5; + h0 = fmax(h0, hmin); + h0 = fmin(h0, hmax); + //printf("h0=%e, hmin=%e, hmax=%e\n", h0, hmin, hmax); + + return (iter + 1); +} + +template +void FixRxKokkos::rkf45(const int neq, const double t_stop, double *y, double *rwork, void *v_param, CounterType& counter) const +{ + // Rounding coefficient. + const double uround = DBL_EPSILON; + + // Adaption limit (shrink or grow) + const double adaption_limit = 4.0; + + // Safety factor on the adaption. very specific but not necessary .. 0.9 is common. + const double hsafe = 0.840896415; + + // Time rounding factor. + const double tround = t_stop * uround; + + // Counters for diagnostics. + int nst = 0; // # of steps (accepted) + int nit = 0; // # of iterations total + int nfe = 0; // # of RHS evaluations + + // Min/Max step-size limits. + const double h_min = 100.0 * tround; + const double h_max = (minSteps > 0) ? t_stop / double(minSteps) : t_stop; + + // Set the initial step-size. 0 forces an internal estimate ... stable Euler step size. + double h = (minSteps > 0) ? t_stop / double(minSteps) : 0.0; + + double t = 0.0; + + if (h < h_min){ + //fprintf(stderr,"hin not implemented yet\n"); + //exit(-1); + nfe = rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, rwork, v_param); + } + + //printf("t= %e t_stop= %e h= %e\n", t, t_stop, h); + + // Integrate until we reach the end time. + while (fabs(t - t_stop) > tround){ + double *yout = rwork; + double *eout = yout + neq; + + // Take a trial step. + rkf45_step (neq, h, y, yout, eout, v_param); + + // Estimate the solution error. + // ... weighted 2-norm of the error. + double err2 = 0.0; + for (int k = 0; k < neq; k++){ + const double wterr = eout[k] / (relTol * fabs( y[k] ) + absTol); + err2 += wterr * wterr; + } + + double err = fmax( uround, sqrt( err2 / double(nspecies) )); + + // Accept the solution? + if (err <= 1.0 || h <= h_min){ + t += h; + nst++; + + for (int k = 0; k < neq; k++) + y[k] = yout[k]; + } + + // Adjust h for the next step. + double hfac = hsafe * sqrt( sqrt( 1.0 / err ) ); + + // Limit the adaption. + hfac = fmax( hfac, 1.0 / adaption_limit ); + hfac = fmin( hfac, adaption_limit ); + + // Apply the adaption factor... + h *= hfac; + + // Limit h. + h = fmin( h, h_max ); + h = fmax( h, h_min ); + + // Stretch h if we're within 5% ... and we didn't just fail. + if (err <= 1.0 && (t + 1.05*h) > t_stop) + h = t_stop - t; + + // And don't overshoot the end. + if (t + h > t_stop) + h = t_stop - t; + + nit++; + nfe += 6; + + if (maxIters && nit > maxIters){ + //fprintf(stderr,"atom[%d] took too many iterations in rkf45 %d %e %e\n", id, nit, t, t_stop); + counter.nFails ++; + break; + // We should set an error here so that the solution is not used! + } + + } // end while + + counter.nSteps += nst; + counter.nIters += nit; + counter.nFuncs += nfe; + + //printf("id= %d nst= %d nit= %d\n", id, nst, nit); +} + +/* ---------------------------------------------------------------------- */ + +template +int FixRxKokkos::rhs(double t, const double *y, double *dydt, void *params) const +{ + // Use the sparse format instead. + if (useSparseKinetics) + return this->rhs_sparse( t, y, dydt, params); + else + return this->rhs_dense ( t, y, dydt, params); +} + +/* ---------------------------------------------------------------------- */ + +template +int FixRxKokkos::rhs_dense(double t, const double *y, double *dydt, void *params) const +{ + UserRHSData *userData = (UserRHSData *) params; + + double *rxnRateLaw = userData->rxnRateLaw; + double *kFor = userData->kFor; + + const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + const int nspecies = atom->nspecies_dpd; + + for(int ispecies=0; ispecies +int FixRxKokkos::rhs_sparse(double t, const double *y, double *dydt, void *v_params) const +{ + UserRHSData *userData = (UserRHSData *) v_params; + + const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + + #define kFor (userData->kFor) + #define kRev (NULL) + #define rxnRateLaw (userData->rxnRateLaw) + #define conc (dydt) + #define maxReactants (this->sparseKinetics_maxReactants) + #define maxSpecies (this->sparseKinetics_maxSpecies) + #define nuk (this->sparseKinetics_nuk) + #define nu (this->sparseKinetics_nu) + #define inu (this->sparseKinetics_inu) + #define isIntegral(idx) (SparseKinetics_enableIntegralReactions \ + && this->sparseKinetics_isIntegralReaction[idx]) + + for (int k = 0; k < nspecies; ++k) + conc[k] = y[k] / VDPD; + + // Construct the reaction rate laws + for (int i = 0; i < nreactions; ++i) + { + double rxnRateLawForward; + if (isIntegral(i)){ + rxnRateLawForward = kFor[i] * powint( conc[ nuk[i][0] ], inu[i][0]); + for (int kk = 1; kk < maxReactants; ++kk){ + const int k = nuk[i][kk]; + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + rxnRateLawForward *= powint( conc[k], inu[i][kk] ); + } + } else { + rxnRateLawForward = kFor[i] * pow( conc[ nuk[i][0] ], nu[i][0]); + for (int kk = 1; kk < maxReactants; ++kk){ + const int k = nuk[i][kk]; + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + rxnRateLawForward *= pow( conc[k], nu[i][kk] ); + } + } + + rxnRateLaw[i] = rxnRateLawForward; + } + + // Construct the reaction rates for each species from the + // Stoichiometric matrix and ROP vector. + for (int k = 0; k < nspecies; ++k) + dydt[k] = 0.0; + + for (int i = 0; i < nreactions; ++i){ + // Reactants ... + dydt[ nuk[i][0] ] -= nu[i][0] * rxnRateLaw[i]; + for (int kk = 1; kk < maxReactants; ++kk){ + const int k = nuk[i][kk]; + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + dydt[k] -= nu[i][kk] * rxnRateLaw[i]; + } + + // Products ... + dydt[ nuk[i][maxReactants] ] += nu[i][maxReactants] * rxnRateLaw[i]; + for (int kk = maxReactants+1; kk < maxSpecies; ++kk){ + const int k = nuk[i][kk]; + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + dydt[k] += nu[i][kk] * rxnRateLaw[i]; + } + } + + // Add in the volume factor to convert to the proper units. + for (int k = 0; k < nspecies; ++k) + dydt[k] *= VDPD; + + #undef kFor + #undef kRev + #undef rxnRateLaw + #undef conc + #undef maxReactants + #undef maxSpecies + #undef nuk + #undef nu + #undef inu + #undef isIntegral + //#undef invalidIndex + + return 0; +} + +/* ---------------------------------------------------------------------- */ + +/*template + template + KOKKOS_INLINE_FUNCTION +void FixRxKokkos::operator()(SolverType, const int &i) const +{ + if (atom->mask[i] & groupbit) + { + double *rwork = new double[8*nspecies]; + + UserRHSData userData; + userData.kFor = new double[nreactions]; + userData.rxnRateLaw = new double[nreactions]; + + int ode_counter[4] = { 0 }; + + const double theta = (localTempFlag) ? dpdThetaLocal[i] : atom->dpdTheta[i]; + + //Compute the reaction rate constants + for (int irxn = 0; irxn < nreactions; irxn++) + { + if (SolverType::setToZero) + userData.kFor[irxn] = 0.0; + else + userData.kFor[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/force->boltz/theta); + } + + if (odeIntegrationFlag == ODE_LAMMPS_RK4) + rk4(i, rwork, &userData); + else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) + rkf45(i, rwork, &userData, ode_counter); + + delete [] rwork; + delete [] userData.kFor; + delete [] userData.rxnRateLaw; + } +} */ + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::solve_reactions(void) +{ +/* int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + using AT = ArrayTypes; + + atomKK->sync(execution_space, UCOND_MASK); + typename AT::t_efloat_1d uCond = atomKK->k_uCond.view(); + atomKK->sync(execution_space, UMECH_MASK); + typename AT::t_efloat_1d uMech = atomKK->k_uMech.view(); + + pairDPDEKK->k_duCond.template sync(); + typename AT::t_efloat_1d_const duCond = pairDPDEKK->k_duCond.template view(); + pairDPDEKK->k_duMech.template sync(); + typename AT::t_efloat_1d_const duMech = pairDPDEKK->k_duMech.template view(); + + auto dt = update->dt; + + Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { + uCond(i) += 0.5*dt*duCond(i); + uMech(i) += 0.5*dt*duMech(i); + }); + + atomKK->modified(execution_space, UCOND_MASK); + atomKK->modified(execution_space, UMECH_MASK); */ +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::create_kinetics_data(void) +{ + printf("Inside FixRxKokkos::create_kinetics_data\n"); + + memory->create_kokkos( d_kinetics_data.Arr, h_kinetics_data.Arr, nreactions, "KineticsType::Arr"); + memory->create_kokkos( d_kinetics_data.nArr, h_kinetics_data.nArr, nreactions, "KineticsType::nArr"); + memory->create_kokkos( d_kinetics_data.Ea, h_kinetics_data.Ea, nreactions, "KineticsType::Ea"); + + memory->create_kokkos( d_kinetics_data.stoich, h_kinetics_data.stoich, nreactions, nspecies, "KineticsType::stoich"); + memory->create_kokkos( d_kinetics_data.stoichReactants, h_kinetics_data.stoichReactants, nreactions, nspecies, "KineticsType::stoichReactants"); + memory->create_kokkos( d_kinetics_data.stoichProducts, h_kinetics_data.stoichProducts, nreactions, nspecies, "KineticsType::stoichProducts"); + + for (int i = 0; i < nreactions; ++i) + { + h_kinetics_data.Arr[i] = Arr[i]; + h_kinetics_data.nArr[i] = nArr[i]; + h_kinetics_data.Ea[i] = Ea[i]; + + for (int k = 0; k < nspecies; ++k) + { + h_kinetics_data.stoich(i,k) = stoich[i][k]; + h_kinetics_data.stoichReactants(i,k) = stoichReactants[i][k]; + h_kinetics_data.stoichProducts(i,k) = stoichProducts[i][k]; + } + } + + Kokkos::deep_copy( d_kinetics_data.Arr, h_kinetics_data.Arr ); + Kokkos::deep_copy( d_kinetics_data.nArr, h_kinetics_data.nArr ); + Kokkos::deep_copy( d_kinetics_data.Ea, h_kinetics_data.Ea ); + Kokkos::deep_copy( d_kinetics_data.stoich, h_kinetics_data.stoich ); + Kokkos::deep_copy( d_kinetics_data.stoichReactants, h_kinetics_data.stoichReactants ); + Kokkos::deep_copy( d_kinetics_data.stoichProducts, h_kinetics_data.stoichProducts ); + + update_kinetics_data = false; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::pre_force(int vflag) +{ + printf("Inside FixRxKokkos::pre_force localTempFlag= %d\n", localTempFlag); + + if (update_kinetics_data) + create_kinetics_data(); + + TimerType timer_start = getTimeStamp(); + + int nlocal = atom->nlocal; + int nghost = atom->nghost; + int newton_pair = force->newton_pair; + + const bool setToZero = false; // don't set the forward rates to zero. + + if(localTempFlag){ + int count = nlocal + (newton_pair ? nghost : 0); + dpdThetaLocal = new double[count]; + memset(dpdThetaLocal, 0, sizeof(double)*count); + computeLocalTemperature(); + } + + TimerType timer_localTemperature = getTimeStamp(); + + // Total counters from the ODE solvers. + CounterType Counters; + + // Set data needed in the operators. + int *mask = atom->mask; + double *dpdTheta = atom->dpdTheta; + + const double boltz = force->boltz; + const double t_stop = update->dt; // DPD time-step and integration length. + + /*if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1) + { + memory->create( diagnosticCounterPerODE[StepSum], nlocal, "FixRX::diagnosticCounterPerODE"); + memory->create( diagnosticCounterPerODE[FuncSum], nlocal, "FixRX::diagnosticCounterPerODE"); + }*/ + + Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) + { + if (mask[i] & groupbit) + { + double *y = new double[8*nspecies]; + double *rwork = y + nspecies; + + UserRHSData userData; + userData.kFor = new double[nreactions]; + userData.rxnRateLaw = new double[nreactions]; + + CounterType counter_i; + + const double theta = (localTempFlag) ? dpdThetaLocal[i] : dpdTheta[i]; + + //Compute the reaction rate constants + for (int irxn = 0; irxn < nreactions; irxn++) + { + if (setToZero) + userData.kFor[irxn] = 0.0; + else + { + userData.kFor[irxn] = d_kinetics_data.Arr(irxn) * + pow(theta, d_kinetics_data.nArr(irxn)) * + exp(-d_kinetics_data.Ea(irxn) / boltz / theta); + //userData.kFor[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/boltz/theta); + } + } + + // Update ConcOld and initialize the ODE solution vector y[]. + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + const double tmp = atom->dvector[ispecies][i]; + atom->dvector[ispecies+nspecies][i] = tmp; + y[ispecies] = tmp; + } + + // Solver the ODE system. + if (odeIntegrationFlag == ODE_LAMMPS_RK4) + { + rk4(t_stop, y, rwork, &userData); + + /* This should be a duplicate of the copy-out in the + rkf45 block but for the MY_EPSILON v. -1e-10 (literal) + difference. Can these be merged? */ + + // Store the solution back in atom->dvector. + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + if(y[ispecies] < -MY_EPSILON) + error->one(FLERR,"Computed concentration in RK4 solver is < -10*DBL_EPSILON"); + else if(y[ispecies] < MY_EPSILON) + y[ispecies] = 0.0; + atom->dvector[ispecies][i] = y[ispecies]; + } + } + else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) + { + rkf45(nspecies, t_stop, y, rwork, &userData, counter_i); + + // Store the solution back in atom->dvector. + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + if(y[ispecies] < -1.0e-10) + error->one(FLERR,"Computed concentration in RKF45 solver is < -1.0e-10"); + else if(y[ispecies] < MY_EPSILON) + y[ispecies] = 0.0; + atom->dvector[ispecies][i] = y[ispecies]; + } + + //if (diagnosticFrequency == 1 && diagnosticCounterPerODE[StepSum] != NULL) + if (diagnosticCounterPerODE[StepSum] != NULL) + { + diagnosticCounterPerODE[StepSum][i] = counter_i.nSteps; + diagnosticCounterPerODE[FuncSum][i] = counter_i.nFuncs; + } + } + + delete [] y; + delete [] userData.kFor; + delete [] userData.rxnRateLaw; + + counter += counter_i; + } // if + } // parallel_for lambda-body + + , Counters // reduction value + ); + + TimerType timer_ODE = getTimeStamp(); + + // Communicate the updated momenta and velocities to all nodes + comm->forward_comm_fix(this); + if(localTempFlag) delete [] dpdThetaLocal; + + TimerType timer_stop = getTimeStamp(); + + double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE); + + printf("me= %d kokkos total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, + getElapsedTime(timer_start, timer_stop), + getElapsedTime(timer_start, timer_localTemperature), + getElapsedTime(timer_localTemperature, timer_ODE), + getElapsedTime(timer_ODE, timer_stop), nlocal, Counters.nFuncs, Counters.nSteps); + + // Warn the user if a failure was detected in the ODE solver. + if (Counters.nFails > 0){ + char sbuf[128]; + sprintf(sbuf,"in FixRX::pre_force, ODE solver failed for %d atoms.", Counters.nFails); + error->warning(FLERR, sbuf); + } + +/* + // Compute and report ODE diagnostics, if requested. + if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency != 0){ + // Update the counters. + diagnosticCounter[StepSum] += nSteps; + diagnosticCounter[FuncSum] += nFuncs; + diagnosticCounter[TimeSum] += time_ODE; + diagnosticCounter[AtomSum] += nlocal; + diagnosticCounter[numDiagnosticCounters-1] ++; + + if ( (diagnosticFrequency > 0 && + ((update->ntimestep - update->firststep) % diagnosticFrequency) == 0) || + (diagnosticFrequency < 0 && update->ntimestep == update->laststep) ) + this->odeDiagnostics(); + + for (int i = 0; i < numDiagnosticCounters; ++i) + if (diagnosticCounterPerODE[i]) + memory->destroy( diagnosticCounterPerODE[i] ); + } */ +} + +namespace LAMMPS_NS { +template class FixRxKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class FixRxKokkos; +#endif +} diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h new file mode 100644 index 0000000000..4a41644257 --- /dev/null +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -0,0 +1,124 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(rx/kk,FixRxKokkos) +FixStyle(rx/kk/device,FixRxKokkos) +FixStyle(rx/kk/host,FixRxKokkos) + +#else + +#ifndef LMP_FIX_RX_KOKKOS_H +#define LMP_FIX_RX_KOKKOS_H + +#include "fix_rx.h" +#include "pair_dpd_fdt_energy_kokkos.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +struct TagFixRxKokkosSolver +{ + enum { setToZero = (_setToZero == true) ? 1 : 0 }; +}; + +template +class FixRxKokkos : public FixRX { + public: + FixRxKokkos(class LAMMPS *, int, char **); + virtual ~FixRxKokkos(); + virtual void init(); + virtual void pre_force(int); + + //template + // KOKKOS_INLINE_FUNCTION + //void operator()(SolverTag, const int&) const; + + struct CounterType + { + int nSteps, nIters, nFuncs, nFails; + + CounterType() : nSteps(0), nIters(0), nFuncs(0), nFails(0) {}; + + KOKKOS_INLINE_FUNCTION + CounterType& operator+=(const CounterType &rhs) + { + nSteps += rhs.nSteps; + nIters += rhs.nIters; + nFuncs += rhs.nFuncs; + nFails += rhs.nFails; + return *this; + } + + KOKKOS_INLINE_FUNCTION + volatile CounterType& operator+=(const volatile CounterType &rhs) volatile + { + nSteps += rhs.nSteps; + nIters += rhs.nIters; + nFuncs += rhs.nFuncs; + nFails += rhs.nFails; + return *this; + } + }; + + protected: + PairDPDfdtEnergyKokkos* pairDPDEKK; + + void solve_reactions(void); + + int rhs(double, const double *, double *, void *) const; + int rhs_dense (double, const double *, double *, void *) const; + int rhs_sparse(double, const double *, double *, void *) const; + + //!< Classic Runge-Kutta 4th-order stepper. + void rk4(const double t_stop, double *y, double *rwork, void *v_params) const; + + //!< Runge-Kutta-Fehlberg ODE Solver. + void rkf45(const int neq, const double t_stop, double *y, double *rwork, void *v_params, CounterType& counter) const; + + //!< Runge-Kutta-Fehlberg ODE stepper function. + void rkf45_step (const int neq, const double h, double y[], double y_out[], + double rwk[], void *) const; + + //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver. + int rkf45_h0 (const int neq, const double t, const double t_stop, + const double hmin, const double hmax, + double& h0, double y[], double rwk[], void *v_params) const; + + template + struct KineticsType + { + typename ArrayTypes::t_float_1d Arr, nArr, Ea; + typename ArrayTypes::t_float_2d stoich, stoichReactants, stoichProducts; + }; + + //!< Kokkos versions of the kinetics data. + KineticsType h_kinetics_data; + KineticsType d_kinetics_data; + + bool update_kinetics_data; + + void create_kinetics_data(void); + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ -- GitLab From 41d3903f5a7226ef4b30d3fd6b818123354300d9 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sun, 22 Jan 2017 22:49:21 -0500 Subject: [PATCH 109/337] Added kokkos-managed parameters for FixRxKokkos. - Added kokkos-managed parameter data for the kinetics equations. - Removed dependencies in rhs() on atom and domain objects. TODO: 1. Switch to using KOKKOS data for dvector. 2. Port ComputeLocalTemp(...) to Kokkos (needs pairing algorithm). --- src/KOKKOS/fix_rx_kokkos.cpp | 135 +++++++++++++++++++++++------------ src/KOKKOS/fix_rx_kokkos.h | 13 +++- 2 files changed, 101 insertions(+), 47 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index f8a10dff93..b989d6b2d4 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -475,8 +475,8 @@ int FixRxKokkos::rhs_dense(double t, const double *y, double *dydt, double *rxnRateLaw = userData->rxnRateLaw; double *kFor = userData->kFor; - const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; - const int nspecies = atom->nspecies_dpd; + //const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + //const int nspecies = atom->nspecies_dpd; for(int ispecies=0; ispecies::rhs_dense(double t, const double *y, double *dydt, for(int ispecies=0; ispecies::rhs_dense(double t, const double *y, double *dydt, for(int ispecies=0; ispecies::rhs_sparse(double t, const double *y, double *dydt, { UserRHSData *userData = (UserRHSData *) v_params; - const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + //const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; #define kFor (userData->kFor) #define kRev (NULL) @@ -519,11 +519,11 @@ int FixRxKokkos::rhs_sparse(double t, const double *y, double *dydt, #define conc (dydt) #define maxReactants (this->sparseKinetics_maxReactants) #define maxSpecies (this->sparseKinetics_maxSpecies) - #define nuk (this->sparseKinetics_nuk) - #define nu (this->sparseKinetics_nu) - #define inu (this->sparseKinetics_inu) - #define isIntegral(idx) (SparseKinetics_enableIntegralReactions \ - && this->sparseKinetics_isIntegralReaction[idx]) + #define nuk (this->d_kineticsData.nuk) + #define nu (this->d_kineticsData.nu) + #define inu (this->d_kineticsData.inu) + #define isIntegral(idx) ( SparseKinetics_enableIntegralReactions \ + && this->d_kineticsData.isIntegral(idx) ) for (int k = 0; k < nspecies; ++k) conc[k] = y[k] / VDPD; @@ -533,20 +533,20 @@ int FixRxKokkos::rhs_sparse(double t, const double *y, double *dydt, { double rxnRateLawForward; if (isIntegral(i)){ - rxnRateLawForward = kFor[i] * powint( conc[ nuk[i][0] ], inu[i][0]); + rxnRateLawForward = kFor[i] * powint( conc[ nuk(i,0) ], inu(i,0) ); for (int kk = 1; kk < maxReactants; ++kk){ - const int k = nuk[i][kk]; + const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; //if (k != SparseKinetics_invalidIndex) - rxnRateLawForward *= powint( conc[k], inu[i][kk] ); + rxnRateLawForward *= powint( conc[k], inu(i,kk) ); } } else { - rxnRateLawForward = kFor[i] * pow( conc[ nuk[i][0] ], nu[i][0]); + rxnRateLawForward = kFor[i] * pow( conc[ nuk(i,0) ], nu(i,0) ); for (int kk = 1; kk < maxReactants; ++kk){ - const int k = nuk[i][kk]; + const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; //if (k != SparseKinetics_invalidIndex) - rxnRateLawForward *= pow( conc[k], nu[i][kk] ); + rxnRateLawForward *= pow( conc[k], nu(i,kk) ); } } @@ -560,21 +560,21 @@ int FixRxKokkos::rhs_sparse(double t, const double *y, double *dydt, for (int i = 0; i < nreactions; ++i){ // Reactants ... - dydt[ nuk[i][0] ] -= nu[i][0] * rxnRateLaw[i]; + dydt[ nuk(i,0) ] -= nu(i,0) * rxnRateLaw[i]; for (int kk = 1; kk < maxReactants; ++kk){ - const int k = nuk[i][kk]; + const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; //if (k != SparseKinetics_invalidIndex) - dydt[k] -= nu[i][kk] * rxnRateLaw[i]; + dydt[k] -= nu(i,kk) * rxnRateLaw[i]; } // Products ... - dydt[ nuk[i][maxReactants] ] += nu[i][maxReactants] * rxnRateLaw[i]; + dydt[ nuk(i,maxReactants) ] += nu(i,maxReactants) * rxnRateLaw[i]; for (int kk = maxReactants+1; kk < maxSpecies; ++kk){ - const int k = nuk[i][kk]; + const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; //if (k != SparseKinetics_invalidIndex) - dydt[k] += nu[i][kk] * rxnRateLaw[i]; + dydt[k] += nu(i,kk) * rxnRateLaw[i]; } } @@ -674,34 +674,76 @@ void FixRxKokkos::create_kinetics_data(void) { printf("Inside FixRxKokkos::create_kinetics_data\n"); - memory->create_kokkos( d_kinetics_data.Arr, h_kinetics_data.Arr, nreactions, "KineticsType::Arr"); - memory->create_kokkos( d_kinetics_data.nArr, h_kinetics_data.nArr, nreactions, "KineticsType::nArr"); - memory->create_kokkos( d_kinetics_data.Ea, h_kinetics_data.Ea, nreactions, "KineticsType::Ea"); - - memory->create_kokkos( d_kinetics_data.stoich, h_kinetics_data.stoich, nreactions, nspecies, "KineticsType::stoich"); - memory->create_kokkos( d_kinetics_data.stoichReactants, h_kinetics_data.stoichReactants, nreactions, nspecies, "KineticsType::stoichReactants"); - memory->create_kokkos( d_kinetics_data.stoichProducts, h_kinetics_data.stoichProducts, nreactions, nspecies, "KineticsType::stoichProducts"); + memory->create_kokkos( d_kineticsData.Arr, h_kineticsData.Arr, nreactions, "KineticsType::Arr"); + memory->create_kokkos( d_kineticsData.nArr, h_kineticsData.nArr, nreactions, "KineticsType::nArr"); + memory->create_kokkos( d_kineticsData.Ea, h_kineticsData.Ea, nreactions, "KineticsType::Ea"); for (int i = 0; i < nreactions; ++i) { - h_kinetics_data.Arr[i] = Arr[i]; - h_kinetics_data.nArr[i] = nArr[i]; - h_kinetics_data.Ea[i] = Ea[i]; + h_kineticsData.Arr[i] = Arr[i]; + h_kineticsData.nArr[i] = nArr[i]; + h_kineticsData.Ea[i] = Ea[i]; + } + + Kokkos::deep_copy( d_kineticsData.Arr, h_kineticsData.Arr ); + Kokkos::deep_copy( d_kineticsData.nArr, h_kineticsData.nArr ); + Kokkos::deep_copy( d_kineticsData.Ea, h_kineticsData.Ea ); + + if (useSparseKinetics) + { - for (int k = 0; k < nspecies; ++k) + memory->create_kokkos( d_kineticsData.nu , h_kineticsData.nu , nreactions, sparseKinetics_maxSpecies, "KineticsType::nu"); + memory->create_kokkos( d_kineticsData.nuk, h_kineticsData.nuk, nreactions, sparseKinetics_maxSpecies, "KineticsType::nuk"); + + for (int i = 0; i < nreactions; ++i) + for (int k = 0; k < sparseKinetics_maxSpecies; ++k) + { + h_kineticsData.nu (i,k) = sparseKinetics_nu [i][k]; + h_kineticsData.nuk(i,k) = sparseKinetics_nuk[i][k]; + } + + Kokkos::deep_copy( d_kineticsData.nu, h_kineticsData.nu ); + Kokkos::deep_copy( d_kineticsData.nuk, h_kineticsData.nuk ); + + if (SparseKinetics_enableIntegralReactions) { - h_kinetics_data.stoich(i,k) = stoich[i][k]; - h_kinetics_data.stoichReactants(i,k) = stoichReactants[i][k]; - h_kinetics_data.stoichProducts(i,k) = stoichProducts[i][k]; + memory->create_kokkos( d_kineticsData.inu, h_kineticsData.inu, nreactions, sparseKinetics_maxSpecies, "KineticsType::inu"); + memory->create_kokkos( d_kineticsData.isIntegral, h_kineticsData.isIntegral, nreactions, "KineticsType::isIntegral"); + + for (int i = 0; i < nreactions; ++i) + { + h_kineticsData.isIntegral(i) = sparseKinetics_isIntegralReaction[i]; + + for (int k = 0; k < sparseKinetics_maxSpecies; ++k) + h_kineticsData.inu(i,k) = sparseKinetics_inu[i][k]; + } + + Kokkos::deep_copy( d_kineticsData.inu, h_kineticsData.inu ); + Kokkos::deep_copy( d_kineticsData.isIntegral, h_kineticsData.isIntegral ); } } - Kokkos::deep_copy( d_kinetics_data.Arr, h_kinetics_data.Arr ); - Kokkos::deep_copy( d_kinetics_data.nArr, h_kinetics_data.nArr ); - Kokkos::deep_copy( d_kinetics_data.Ea, h_kinetics_data.Ea ); - Kokkos::deep_copy( d_kinetics_data.stoich, h_kinetics_data.stoich ); - Kokkos::deep_copy( d_kinetics_data.stoichReactants, h_kinetics_data.stoichReactants ); - Kokkos::deep_copy( d_kinetics_data.stoichProducts, h_kinetics_data.stoichProducts ); + //else + //{ + + // Dense option + memory->create_kokkos( d_kineticsData.stoich, h_kineticsData.stoich, nreactions, nspecies, "KineticsType::stoich"); + memory->create_kokkos( d_kineticsData.stoichReactants, h_kineticsData.stoichReactants, nreactions, nspecies, "KineticsType::stoichReactants"); + memory->create_kokkos( d_kineticsData.stoichProducts, h_kineticsData.stoichProducts, nreactions, nspecies, "KineticsType::stoichProducts"); + + for (int i = 0; i < nreactions; ++i) + for (int k = 0; k < nspecies; ++k) + { + h_kineticsData.stoich(i,k) = stoich[i][k]; + h_kineticsData.stoichReactants(i,k) = stoichReactants[i][k]; + h_kineticsData.stoichProducts(i,k) = stoichProducts[i][k]; + } + + Kokkos::deep_copy( d_kineticsData.stoich, h_kineticsData.stoich ); + Kokkos::deep_copy( d_kineticsData.stoichReactants, h_kineticsData.stoichReactants ); + Kokkos::deep_copy( d_kineticsData.stoichProducts, h_kineticsData.stoichProducts ); + + //} update_kinetics_data = false; } @@ -743,6 +785,9 @@ void FixRxKokkos::pre_force(int vflag) const double boltz = force->boltz; const double t_stop = update->dt; // DPD time-step and integration length. + // Average DPD volume. Used in the RHS function. + this->VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + /*if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1) { memory->create( diagnosticCounterPerODE[StepSum], nlocal, "FixRX::diagnosticCounterPerODE"); @@ -771,9 +816,9 @@ void FixRxKokkos::pre_force(int vflag) userData.kFor[irxn] = 0.0; else { - userData.kFor[irxn] = d_kinetics_data.Arr(irxn) * - pow(theta, d_kinetics_data.nArr(irxn)) * - exp(-d_kinetics_data.Ea(irxn) / boltz / theta); + userData.kFor[irxn] = d_kineticsData.Arr(irxn) * + pow(theta, d_kineticsData.nArr(irxn)) * + exp(-d_kineticsData.Ea(irxn) / boltz / theta); //userData.kFor[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/boltz/theta); } } diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 4a41644257..95872c67e9 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -75,6 +75,7 @@ class FixRxKokkos : public FixRX { protected: PairDPDfdtEnergyKokkos* pairDPDEKK; + double VDPD; void solve_reactions(void); @@ -100,13 +101,21 @@ class FixRxKokkos : public FixRX { template struct KineticsType { + // Arrhenius rate coefficients. typename ArrayTypes::t_float_1d Arr, nArr, Ea; + + // Dense versions. typename ArrayTypes::t_float_2d stoich, stoichReactants, stoichProducts; + + // Sparse versions. + typename ArrayTypes::t_int_2d nuk, inu; + typename ArrayTypes::t_float_2d nu; + typename ArrayTypes::t_int_1d isIntegral; }; //!< Kokkos versions of the kinetics data. - KineticsType h_kinetics_data; - KineticsType d_kinetics_data; + KineticsType h_kineticsData; + KineticsType d_kineticsData; bool update_kinetics_data; -- GitLab From 70fa9189a8c8d74ac1dc09084c15260aaa204612 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Tue, 24 Jan 2017 21:49:16 -0500 Subject: [PATCH 110/337] Updated KOKKOS installer and updated USER-DPD FixRx to match KOKKOS version. - Updated the KOKKOS installer to include the fix_rx_kokkos.[cpp,h]. - Updated the USER-DPD version of fix_rx.[cpp,h] to sync with the Kokkos version. Solves child->parent class dependencies. --- src/KOKKOS/Install.sh | 2 + src/USER-DPD/fix_rx.cpp | 244 +++++++++++++++++++++++++++++----------- src/USER-DPD/fix_rx.h | 23 ++-- 3 files changed, 193 insertions(+), 76 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index f53f8624c4..db4fcf8ddc 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -103,6 +103,8 @@ action fix_wall_reflect_kokkos.cpp action fix_wall_reflect_kokkos.h action fix_dpd_energy_kokkos.cpp fix_dpd_energy.cpp action fix_dpd_energy_kokkos.h fix_dpd_energy.h +action fix_rx_kokkos.cpp fix_rx.cpp +action fix_rx_kokkos.h fix_rx.h action gridcomm_kokkos.cpp gridcomm.cpp action gridcomm_kokkos.h gridcomm.h action improper_harmonic_kokkos.cpp improper_harmonic.cpp diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index a55ae78110..28321dbecf 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -673,7 +673,17 @@ void FixRX::setup_pre_force(int vflag) if(restartFlag){ restartFlag = 0; - } else { + } + else + { + int ode_counter[4] = {0}; + + UserRHSData userData; + userData.kFor = new double[nreactions]; + userData.rxnRateLaw = new double[nreactions]; + + double *rwork = new double[8*nspecies]; + if(localTempFlag){ int count = nlocal + (newton_pair ? nghost : 0); dpdThetaLocal = new double[count]; @@ -686,22 +696,27 @@ void FixRX::setup_pre_force(int vflag) tmp = atom->dvector[ispecies][id]; atom->dvector[ispecies+nspecies][id] = tmp; } + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit){ // Set the reaction rate constants to zero: no reactions occur at step 0 for(int irxn=0;irxnforward_comm_fix(this); if(localTempFlag) delete [] dpdThetaLocal; + + delete [] userData.kFor; + delete [] userData.rxnRateLaw; + delete [] rwork; } } @@ -709,12 +724,13 @@ void FixRX::setup_pre_force(int vflag) void FixRX::pre_force(int vflag) { + TimerType timer_start = getTimeStamp(); + int nlocal = atom->nlocal; int nghost = atom->nghost; int *mask = atom->mask; double *dpdTheta = atom->dpdTheta; int newton_pair = force->newton_pair; - double theta; if(localTempFlag){ int count = nlocal + (newton_pair ? nghost : 0); @@ -726,7 +742,10 @@ void FixRX::pre_force(int vflag) TimerType timer_localTemperature = getTimeStamp(); // Zero the counters for the ODE solvers. - this->nSteps = this->nIters = this->nFuncs = this->nFails = 0; + int nSteps = 0; + int nIters = 0; + int nFuncs = 0; + int nFails = 0; if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1) { @@ -734,35 +753,66 @@ void FixRX::pre_force(int vflag) memory->create( diagnosticCounterPerODE[FuncSum], nlocal, "FixRX::diagnosticCounterPerODE"); } - double *rwork = new double[8*nspecies + nreactions]; + #pragma omp parallel \ + reduction(+: nSteps, nIters, nFuncs, nFails ) + { + double *rwork = new double[8*nspecies]; - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit){ - if (localTempFlag) - theta = dpdThetaLocal[i]; - else - theta = dpdTheta[i]; + UserRHSData userData; + userData.kFor = new double[nreactions]; + userData.rxnRateLaw = new double[nreactions]; - //Compute the reaction rate constants - for (int irxn = 0; irxn < nreactions; irxn++) - kR[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/force->boltz/theta); + int ode_counter[4] = { 0 }; - if (odeIntegrationFlag == ODE_LAMMPS_RK4) - rk4(i,rwork); - else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) - rkf45(i,rwork); + #pragma omp for schedule(runtime) + for (int i = 0; i < nlocal; i++) + { + if (mask[i] & groupbit) + { + double theta; + if (localTempFlag) + theta = dpdThetaLocal[i]; + else + theta = dpdTheta[i]; + + //Compute the reaction rate constants + for (int irxn = 0; irxn < nreactions; irxn++) + userData.kFor[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/force->boltz/theta); + + if (odeIntegrationFlag == ODE_LAMMPS_RK4) + rk4(i, rwork, &userData); + else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) + rkf45(i, rwork, &userData, ode_counter); + } } - TimerType timer_ODE = getTimeStamp(); + nSteps += ode_counter[0]; + nIters += ode_counter[1]; + nFuncs += ode_counter[2]; + nFails += ode_counter[3]; - delete [] rwork; + delete [] rwork; + delete [] userData.kFor; + delete [] userData.rxnRateLaw; + + } // end parallel region + + TimerType timer_ODE = getTimeStamp(); // Communicate the updated momenta and velocities to all nodes comm->forward_comm_fix(this); if(localTempFlag) delete [] dpdThetaLocal; + TimerType timer_stop = getTimeStamp(); + double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE); + printf("me= %d total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, + getElapsedTime(timer_start, timer_stop), + getElapsedTime(timer_start, timer_localTemperature), + getElapsedTime(timer_localTemperature, timer_ODE), + getElapsedTime(timer_ODE, timer_stop), nlocal, nFuncs, nSteps); + // Warn the user if a failure was detected in the ODE solver. if (nFails > 0){ char sbuf[128]; @@ -958,21 +1008,15 @@ void FixRX::setupParams() /* ---------------------------------------------------------------------- */ -void FixRX::rk4(int id, double *rwork) +void FixRX::rk4(int id, double *rwork, void* v_params) { - double *k1 = NULL; - if (rwork == NULL) - k1 = new double[6*nspecies + nreactions]; - else - k1 = rwork; + double *k1 = rwork; double *k2 = k1 + nspecies; double *k3 = k2 + nspecies; double *k4 = k3 + nspecies; double *y = k4 + nspecies; double *yp = y + nspecies; - double *dummyArray = yp + nspecies; // Passed to the rhs function. - const int numSteps = minSteps; const double h = update->dt / double(numSteps); @@ -989,25 +1033,25 @@ void FixRX::rk4(int id, double *rwork) for (int step = 0; step < numSteps; step++) { // k1 - rhs(0.0,y,k1,dummyArray); + rhs(0.0,y,k1,v_params); // k2 for (int ispecies = 0; ispecies < nspecies; ispecies++) yp[ispecies] = y[ispecies] + 0.5*h*k1[ispecies]; - rhs(0.0,yp,k2,dummyArray); + rhs(0.0,yp,k2,v_params); // k3 for (int ispecies = 0; ispecies < nspecies; ispecies++) yp[ispecies] = y[ispecies] + 0.5*h*k2[ispecies]; - rhs(0.0,yp,k3,dummyArray); + rhs(0.0,yp,k3,v_params); // k4 for (int ispecies = 0; ispecies < nspecies; ispecies++) yp[ispecies] = y[ispecies] + h*k3[ispecies]; - rhs(0.0,yp,k4,dummyArray); + rhs(0.0,yp,k4,v_params); for (int ispecies = 0; ispecies < nspecies; ispecies++) y[ispecies] += h*(k1[ispecies]/6.0 + k2[ispecies]/3.0 + k3[ispecies]/3.0 + k4[ispecies]/6.0); @@ -1022,9 +1066,6 @@ void FixRX::rk4(int id, double *rwork) y[ispecies] = 0.0; atom->dvector[ispecies][id] = y[ispecies]; } - - if (rwork == NULL) - delete [] k1; } /* ---------------------------------------------------------------------- */ @@ -1274,6 +1315,78 @@ void FixRX::odeDiagnostics(void) double max_per_proc[numCounters]; double min_per_proc[numCounters]; + if(1) + { + static bool firstStep = true; + + static TimerType oldTimeStamp (-1); + + TimerType now = getTimeStamp(); + + // Query the fix database and look for rx_weight for the balance fix. + int type_flag = -1; + int rx_weight_index = atom->find_custom( "rx_weight", /*0:int, 1:float*/ type_flag ); + + // Compute the average # of neighbors. + double averageNumNeighbors = 0; + { + const int inum = pairDPDE->list->inum; + const int* ilist = pairDPDE->list->ilist; + const int* numneigh = pairDPDE->list->numneigh; + + for (int ii = 0; ii < inum; ++ii) + { + const int i = ilist[ii]; + averageNumNeighbors += numneigh[i]; + } + + averageNumNeighbors /= inum; + } + + printf("me= %d nst= %g nfc= %g time= %g nlocal= %g lmpnst= %g weight_idx= %d 1st= %d aveNeigh= %g\n", comm->me, this->diagnosticCounter[0], this->diagnosticCounter[1], this->diagnosticCounter[2], this->diagnosticCounter[3], this->diagnosticCounter[4], rx_weight_index, firstStep, averageNumNeighbors); + + if (rx_weight_index != -1 && !firstStep && 0) + { + double *rx_weight = atom->dvector[rx_weight_index]; + + const int nlocal = atom->nlocal; + const int *mask = atom->mask; + + if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1) + { + const double total_time = getElapsedTime( oldTimeStamp, now ); + const double fixrx_time = this->diagnosticCounter[TimeSum]; + const double time_ratio = fixrx_time / total_time; + + double tsum = 0.0; + double tmin = 100000, tmax = 0; + for (int i = 0; i < nlocal; ++i) + if (mask[i] & groupbit) + { + double nfunc_ratio = double( diagnosticCounterPerODE[FuncSum][i] ) / diagnosticCounter[FuncSum]; + rx_weight[i] = nfunc_ratio * fixrx_time + (total_time - fixrx_time) / nlocal; + tmin = fmin( tmin, rx_weight[i] ); + tmax = fmax( tmax, rx_weight[i] ); + tsum += rx_weight[i]; + //rx_weight[i] = (double) diagnosticCounterPerODE[FuncSum][i]; + } + + printf("me= %d total= %g fixrx= %g ratio= %g tsum= %g %g %g %g\n", comm->me, total_time, fixrx_time, time_ratio, tsum, (total_time - fixrx_time) / nlocal, tmin, tmax); + } + else + { + error->warning(FLERR, "Dynamic load balancing enabled but per-atom weights not available."); + + for (int i = 0; i < nlocal; ++i) + if (mask[i] & groupbit) + rx_weight[i] = 1.0; + } + } + + firstStep = false; + oldTimeStamp = now; + } + // Compute counters per dpd time-step. for (int i = 0; i < numCounters; ++i){ my_vals[i] = this->diagnosticCounter[i] / nTimes; @@ -1347,7 +1460,7 @@ void FixRX::odeDiagnostics(void) if (screen) fprintf(screen,"%s\n", smesg); \ if (logfile) fprintf(logfile,"%s\n", smesg); } - sprintf(smesg, "FixRX::ODE Diagnostics: # of steps |# of rhs evals| run-time (sec)"); + sprintf(smesg, "FixRX::ODE Diagnostics: # of iters |# of rhs evals| run-time (sec) | # atoms"); print_mesg(smesg); sprintf(smesg, " AVG per ODE : %-12.5g | %-12.5g | %-12.5g", avg_per_atom[0], avg_per_atom[1], avg_per_atom[2]); @@ -1369,7 +1482,7 @@ void FixRX::odeDiagnostics(void) print_mesg(smesg); } - sprintf(smesg, " AVG per Proc : %-12.5g | %-12.5g | %-12.5g", avg_per_proc[0], avg_per_proc[1], avg_per_proc[2]); + sprintf(smesg, " AVG per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", avg_per_proc[StepSum], avg_per_proc[FuncSum], avg_per_proc[TimeSum], avg_per_proc[AtomSum]); print_mesg(smesg); if (comm->nprocs > 1){ @@ -1377,13 +1490,13 @@ void FixRX::odeDiagnostics(void) for (int i = 0; i < numCounters; ++i) rms_per_proc[i] = sqrt( sum_sq[i] / comm->nprocs ); - sprintf(smesg, " RMS per Proc : %-12.5g | %-12.5g | %-12.5g", rms_per_proc[0], rms_per_proc[1], rms_per_proc[2]); + sprintf(smesg, " RMS per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", rms_per_proc[0], rms_per_proc[1], rms_per_proc[2], rms_per_proc[AtomSum]); print_mesg(smesg); - sprintf(smesg, " MAX per Proc : %-12.5g | %-12.5g | %-12.5g", max_per_proc[0], max_per_proc[1], max_per_proc[2]); + sprintf(smesg, " MAX per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", max_per_proc[0], max_per_proc[1], max_per_proc[2], max_per_proc[AtomSum]); print_mesg(smesg); - sprintf(smesg, " MIN per Proc : %-12.5g | %-12.5g | %-12.5g", min_per_proc[0], min_per_proc[1], min_per_proc[2]); + sprintf(smesg, " MIN per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", min_per_proc[0], min_per_proc[1], min_per_proc[2], min_per_proc[AtomSum]); print_mesg(smesg); } @@ -1403,7 +1516,7 @@ void FixRX::odeDiagnostics(void) return; } -void FixRX::rkf45(int id, double *rwork) +void FixRX::rkf45(int id, double *rwork, void *v_param, int ode_counter[]) { // Rounding coefficient. const double uround = DBL_EPSILON; @@ -1412,12 +1525,7 @@ void FixRX::rkf45(int id, double *rwork) const double adaption_limit = 4.0; //double *y = new double[8*nspecies + nreactions]; - double *y = NULL; - if (rwork == NULL) - y = new double[8*nspecies + nreactions]; - else - y = rwork; - double *rhstmp = y + 8*nspecies; + double *y = rwork; const int neq = nspecies; @@ -1454,7 +1562,7 @@ void FixRX::rkf45(int id, double *rwork) if (h < h_min){ //fprintf(stderr,"hin not implemented yet\n"); //exit(-1); - nfe = rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, y + neq, rhstmp); + nfe = rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, y + neq, v_param); } //printf("t= %e t_stop= %e h= %e\n", t, t_stop, h); @@ -1465,7 +1573,7 @@ void FixRX::rkf45(int id, double *rwork) double *eout = yout + neq; // Take a trial step. - rkf45_step (neq, h, y, yout, eout, rhstmp); + rkf45_step (neq, h, y, yout, eout, v_param); // Estimate the solution error. // ... weighted 2-norm of the error. @@ -1513,16 +1621,17 @@ void FixRX::rkf45(int id, double *rwork) if (maxIters && nit > maxIters){ //fprintf(stderr,"atom[%d] took too many iterations in rkf45 %d %e %e\n", id, nit, t, t_stop); - nFails ++; + //nFails ++; + ode_counter[3] ++; break; // We should set an error here so that the solution is not used! } } // end while - nSteps += nst; - nIters += nit; - nFuncs += nfe; + ode_counter[0] += nst; + ode_counter[1] += nit; + ode_counter[2] += nfe; //if (diagnosticFrequency == 1 && diagnosticCounterPerODE[StepSum] != NULL) if (diagnosticCounterPerODE[StepSum] != NULL){ @@ -1539,9 +1648,6 @@ void FixRX::rkf45(int id, double *rwork) y[ispecies] = 0.0; atom->dvector[ispecies][id] = y[ispecies]; } - - if (rwork == NULL) - delete [] y; } /* ---------------------------------------------------------------------- */ @@ -1559,21 +1665,23 @@ int FixRX::rhs(double t, const double *y, double *dydt, void *params) int FixRX::rhs_dense(double t, const double *y, double *dydt, void *params) { - double rxnRateLawForward; - double *rxnRateLaw = (double *) params; - double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; - double concentration; - int nspecies = atom->nspecies_dpd; + UserRHSData *userData = (UserRHSData *) params; + + double *rxnRateLaw = userData->rxnRateLaw; + double *kFor = userData->kFor; + + const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + const int nspecies = atom->nspecies_dpd; for(int ispecies=0; ispeciesxprd * domain->yprd * domain->zprd / atom->natoms; - #define kFor (this->kR) + #define kFor (userData->kFor) #define kRev (NULL) - #define rxnRateLaw (_rxnRateLaw) + #define rxnRateLaw (userData->rxnRateLaw) #define conc (dydt) #define maxReactants (this->sparseKinetics_maxReactants) #define maxSpecies (this->sparseKinetics_maxSpecies) diff --git a/src/USER-DPD/fix_rx.h b/src/USER-DPD/fix_rx.h index c35c9afabf..5e226aec73 100644 --- a/src/USER-DPD/fix_rx.h +++ b/src/USER-DPD/fix_rx.h @@ -66,19 +66,19 @@ class FixRX : public Fix { double *kR; //!< Classic Runge-Kutta 4th-order stepper. - void rk4(int,double*); + void rk4(int, double*, void*); //!< Runge-Kutta-Fehlberg ODE Solver. - void rkf45(int,double*); + void rkf45(int, double*, void*, int ode_counter[]); //!< Runge-Kutta-Fehlberg ODE stepper function. void rkf45_step (const int neq, const double h, double y[], double y_out[], - double rwk[], void* v_param); + double rwk[], void *); //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver. int rkf45_h0 (const int neq, const double t, const double t_stop, const double hmin, const double hmax, - double& h0, double y[], double rwk[], void* v_params); + double& h0, double y[], double rwk[], void *v_params); class PairDPDfdtEnergy *pairDPDE; double *dpdThetaLocal; @@ -90,6 +90,13 @@ class FixRX : public Fix { int rhs(double, const double *, double *, void *); int rhs_dense (double, const double *, double *, void *); + // User-defined data container needed in rhs. + struct UserRHSData + { + double *kFor; + double *rxnRateLaw; + }; + // Sparse stoichiometric matrix storage format and methods. bool useSparseKinetics; //SparseKinetics sparseKinetics; @@ -116,10 +123,10 @@ class FixRX : public Fix { double relTol, absTol; //!< Relative and absolute tolerances for the ODE solver(s). // ODE Diagnostics - int nSteps; //!< # of accepted steps taken over all atoms. - int nIters; //!< # of attemped steps for all atoms. - int nFuncs; //!< # of RHS evaluations for all atoms. - int nFails; //!< # of ODE systems that failed (for some reason). + //int nSteps; //!< # of accepted steps taken over all atoms. + //int nIters; //!< # of attemped steps for all atoms. + //int nFuncs; //!< # of RHS evaluations for all atoms. + //int nFails; //!< # of ODE systems that failed (for some reason). int diagnosticFrequency; //!< Frequency (LMP steps) that run-time diagnostics will be printed to the log. enum { numDiagnosticCounters = 5 }; -- GitLab From 2ea900df007e59905720503adbc4955c5c45b574 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sat, 28 Jan 2017 10:41:16 -0500 Subject: [PATCH 111/337] Updated FixRxKokkos to use kokkos-managed data objects. - Switched to use kokkos dvector, mask, and dpdTheta views from atomKK. --- src/KOKKOS/fix_rx_kokkos.cpp | 54 ++++++++++++++++++++++++------------ 1 file changed, 36 insertions(+), 18 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index b989d6b2d4..19da344db8 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -760,9 +760,9 @@ void FixRxKokkos::pre_force(int vflag) TimerType timer_start = getTimeStamp(); - int nlocal = atom->nlocal; - int nghost = atom->nghost; - int newton_pair = force->newton_pair; + const int nlocal = atom->nlocal; + const int nghost = atom->nghost; + const int newton_pair = force->newton_pair; const bool setToZero = false; // don't set the forward rates to zero. @@ -776,12 +776,23 @@ void FixRxKokkos::pre_force(int vflag) TimerType timer_localTemperature = getTimeStamp(); // Total counters from the ODE solvers. - CounterType Counters; + CounterType TotalCounters; // Set data needed in the operators. - int *mask = atom->mask; - double *dpdTheta = atom->dpdTheta; + // ... + //int *mask = atom->mask; + //double *dpdTheta = atom->dpdTheta; + + // Local references to the atomKK objects. + typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); + typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); + typename ArrayTypes::t_int_1d d_mask = atomKK->k_mask.view(); + + // Get up-to-date data. + atomKK->sync( execution_space, MASK_MASK | DVECTOR_MASK | DPDTHETA_MASK ); + + // Set some constants outside of the parallel_for const double boltz = force->boltz; const double t_stop = update->dt; // DPD time-step and integration length. @@ -796,7 +807,7 @@ void FixRxKokkos::pre_force(int vflag) Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) { - if (mask[i] & groupbit) + if (d_mask(i) & groupbit) { double *y = new double[8*nspecies]; double *rwork = y + nspecies; @@ -807,7 +818,7 @@ void FixRxKokkos::pre_force(int vflag) CounterType counter_i; - const double theta = (localTempFlag) ? dpdThetaLocal[i] : dpdTheta[i]; + const double theta = (localTempFlag) ? dpdThetaLocal[i] : d_dpdTheta(i); //Compute the reaction rate constants for (int irxn = 0; irxn < nreactions; irxn++) @@ -819,14 +830,13 @@ void FixRxKokkos::pre_force(int vflag) userData.kFor[irxn] = d_kineticsData.Arr(irxn) * pow(theta, d_kineticsData.nArr(irxn)) * exp(-d_kineticsData.Ea(irxn) / boltz / theta); - //userData.kFor[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/boltz/theta); } } // Update ConcOld and initialize the ODE solution vector y[]. for (int ispecies = 0; ispecies < nspecies; ispecies++){ - const double tmp = atom->dvector[ispecies][i]; - atom->dvector[ispecies+nspecies][i] = tmp; + const double tmp = d_dvector(ispecies, i); + d_dvector(ispecies+nspecies, i) = tmp; y[ispecies] = tmp; } @@ -845,7 +855,7 @@ void FixRxKokkos::pre_force(int vflag) error->one(FLERR,"Computed concentration in RK4 solver is < -10*DBL_EPSILON"); else if(y[ispecies] < MY_EPSILON) y[ispecies] = 0.0; - atom->dvector[ispecies][i] = y[ispecies]; + d_dvector(ispecies,i) = y[ispecies]; } } else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) @@ -858,7 +868,7 @@ void FixRxKokkos::pre_force(int vflag) error->one(FLERR,"Computed concentration in RKF45 solver is < -1.0e-10"); else if(y[ispecies] < MY_EPSILON) y[ispecies] = 0.0; - atom->dvector[ispecies][i] = y[ispecies]; + d_dvector(ispecies,i) = y[ispecies]; } //if (diagnosticFrequency == 1 && diagnosticCounterPerODE[StepSum] != NULL) @@ -877,13 +887,21 @@ void FixRxKokkos::pre_force(int vflag) } // if } // parallel_for lambda-body - , Counters // reduction value + , TotalCounters // reduction value ); TimerType timer_ODE = getTimeStamp(); - // Communicate the updated momenta and velocities to all nodes + // Signal that dvector has been modified on this execution space. + atomKK->modified( execution_space, DVECTOR_MASK ); + + // Communicate the updated species data to all nodes + atomKK->sync ( Host, DVECTOR_MASK ); + comm->forward_comm_fix(this); + + atomKK->modified ( Host, DVECTOR_MASK ); + if(localTempFlag) delete [] dpdThetaLocal; TimerType timer_stop = getTimeStamp(); @@ -894,12 +912,12 @@ void FixRxKokkos::pre_force(int vflag) getElapsedTime(timer_start, timer_stop), getElapsedTime(timer_start, timer_localTemperature), getElapsedTime(timer_localTemperature, timer_ODE), - getElapsedTime(timer_ODE, timer_stop), nlocal, Counters.nFuncs, Counters.nSteps); + getElapsedTime(timer_ODE, timer_stop), nlocal, TotalCounters.nFuncs, TotalCounters.nSteps); // Warn the user if a failure was detected in the ODE solver. - if (Counters.nFails > 0){ + if (TotalCounters.nFails > 0){ char sbuf[128]; - sprintf(sbuf,"in FixRX::pre_force, ODE solver failed for %d atoms.", Counters.nFails); + sprintf(sbuf,"in FixRX::pre_force, ODE solver failed for %d atoms.", TotalCounters.nFails); error->warning(FLERR, sbuf); } -- GitLab From 843f3a9192564bc863d739636453598f046a8555 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sat, 28 Jan 2017 12:02:49 -0500 Subject: [PATCH 112/337] Updates to FixRxKokkos ... - Added templated computeLocalTemp<>() to FixRxKokkos but still using the original host data pointers. - Updated the copy-back to dvector operation to be the same with RK4 and RKF45 per discussion with J. Larentzos. TODO: - Add kokkos data for computeLocalTemp and parallel_for loop. --- src/KOKKOS/fix_rx_kokkos.cpp | 163 ++++++++++++++++++++++++++++------- src/KOKKOS/fix_rx_kokkos.h | 3 + 2 files changed, 136 insertions(+), 30 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 19da344db8..45af816810 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -39,6 +39,10 @@ using namespace MathSpecial; #define SparseKinetics_enableIntegralReactions (true) #define SparseKinetics_invalidIndex (-1) +// From fix_rx.cpp ... this should be lifted into fix_rx.h or fix_rx_kokkos.h? +enum{NONE,HARMONIC}; +enum{LUCY}; + namespace /* anonymous */ { @@ -770,7 +774,19 @@ void FixRxKokkos::pre_force(int vflag) int count = nlocal + (newton_pair ? nghost : 0); dpdThetaLocal = new double[count]; memset(dpdThetaLocal, 0, sizeof(double)*count); - computeLocalTemperature(); + //FixRx::computeLocalTemperature(); + + // Are there is no other options than wtFlag = (0)LUCY and localTempFlag = NONE : HARMONIC? + if (localTempFlag == HARMONIC) + if (newton_pair) + computeLocalTemperature (); + else + computeLocalTemperature (); + else + if (newton_pair) + computeLocalTemperature (); + else + computeLocalTemperature (); } TimerType timer_localTemperature = getTimeStamp(); @@ -834,7 +850,8 @@ void FixRxKokkos::pre_force(int vflag) } // Update ConcOld and initialize the ODE solution vector y[]. - for (int ispecies = 0; ispecies < nspecies; ispecies++){ + for (int ispecies = 0; ispecies < nspecies; ispecies++) + { const double tmp = d_dvector(ispecies, i); d_dvector(ispecies+nspecies, i) = tmp; y[ispecies] = tmp; @@ -844,50 +861,41 @@ void FixRxKokkos::pre_force(int vflag) if (odeIntegrationFlag == ODE_LAMMPS_RK4) { rk4(t_stop, y, rwork, &userData); - - /* This should be a duplicate of the copy-out in the - rkf45 block but for the MY_EPSILON v. -1e-10 (literal) - difference. Can these be merged? */ - - // Store the solution back in atom->dvector. - for (int ispecies = 0; ispecies < nspecies; ispecies++){ - if(y[ispecies] < -MY_EPSILON) - error->one(FLERR,"Computed concentration in RK4 solver is < -10*DBL_EPSILON"); - else if(y[ispecies] < MY_EPSILON) - y[ispecies] = 0.0; - d_dvector(ispecies,i) = y[ispecies]; - } } else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) { rkf45(nspecies, t_stop, y, rwork, &userData, counter_i); - // Store the solution back in atom->dvector. - for (int ispecies = 0; ispecies < nspecies; ispecies++){ - if(y[ispecies] < -1.0e-10) - error->one(FLERR,"Computed concentration in RKF45 solver is < -1.0e-10"); - else if(y[ispecies] < MY_EPSILON) - y[ispecies] = 0.0; - d_dvector(ispecies,i) = y[ispecies]; - } - //if (diagnosticFrequency == 1 && diagnosticCounterPerODE[StepSum] != NULL) - if (diagnosticCounterPerODE[StepSum] != NULL) - { - diagnosticCounterPerODE[StepSum][i] = counter_i.nSteps; - diagnosticCounterPerODE[FuncSum][i] = counter_i.nFuncs; - } + //if (diagnosticCounterPerODE[StepSum] != NULL) + //{ + // diagnosticCounterPerODE[StepSum][i] = counter_i.nSteps; + // diagnosticCounterPerODE[FuncSum][i] = counter_i.nFuncs; + //} + } + + // Store the solution back in dvector. + for (int ispecies = 0; ispecies < nspecies; ispecies++) + { + if (y[ispecies] < -MY_EPSILON) + error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + else if (y[ispecies] < MY_EPSILON) + y[ispecies] = 0.0; + + d_dvector(ispecies,i) = y[ispecies]; } delete [] y; delete [] userData.kFor; delete [] userData.rxnRateLaw; + // Update the iteration statistics counter. Is this unique for each iteration? counter += counter_i; + } // if } // parallel_for lambda-body - , TotalCounters // reduction value + , TotalCounters // reduction value for all iterations. ); TimerType timer_ODE = getTimeStamp(); @@ -942,6 +950,101 @@ void FixRxKokkos::pre_force(int vflag) } */ } +/* ---------------------------------------------------------------------- */ + +template + template +void FixRxKokkos::computeLocalTemperature() +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz; + double rsq; + int *ilist,*jlist,*numneigh,**firstneigh; + + double **x = atom->x; + int *type = atom->type; + int nlocal = atom->nlocal; + int nghost = atom->nghost; + //int newton_pair = force->newton_pair; + + // local temperature variables + double wij=0.0; + double *dpdTheta = atom->dpdTheta; + + // Initialize the local temperature weight array + int sumWeightsCt = nlocal + (IS_NEWTON_PAIR ? nghost : 0); + sumWeights = new double[sumWeightsCt]; + memset(sumWeights, 0, sizeof(double)*sumWeightsCt); + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < pairDPDE->cutsq[itype][jtype]) { + double rcut = sqrt(pairDPDE->cutsq[itype][jtype]); + double rij = sqrt(rsq); + double ratio = rij/rcut; + + // Lucy's Weight Function + if (WT_FLAG == LUCY) + { + wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio); + dpdThetaLocal[i] += wij/dpdTheta[j]; + if (IS_NEWTON_PAIR || j < nlocal) + dpdThetaLocal[j] += wij/dpdTheta[i]; + } + + sumWeights[i] += wij; + if (IS_NEWTON_PAIR || j < nlocal) + sumWeights[j] += wij; + } + } + } + if (IS_NEWTON_PAIR) comm->reverse_comm_fix(this); + + // self-interaction for local temperature + for (i = 0; i < nlocal; i++){ + + // Lucy Weight Function + if (WT_FLAG == LUCY) + { + wij = 1.0; + dpdThetaLocal[i] += wij / dpdTheta[i]; + } + sumWeights[i] += wij; + + // Normalized local temperature + dpdThetaLocal[i] = dpdThetaLocal[i] / sumWeights[i]; + + if (LOCAL_TEMP_FLAG == HARMONIC) + dpdThetaLocal[i] = 1.0 / dpdThetaLocal[i]; + + } + + delete [] sumWeights; +} + namespace LAMMPS_NS { template class FixRxKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 95872c67e9..ec9a8fa976 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -121,6 +121,9 @@ class FixRxKokkos : public FixRX { void create_kinetics_data(void); + template + void computeLocalTemperature(); + }; } -- GitLab From acba25c3831249f54353f1a0a76b63f42881da6f Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sat, 28 Jan 2017 15:58:21 -0500 Subject: [PATCH 113/337] Added kokkos datatypes to FixRxKokkos::computeLocalTemperature(...) Added kokkos dual-view datatypes used in computeLocalTemperature and pre_force (e.g., dpdThetaLocal) but still using the original host pointers for the pack/unpack operations. TODO: - The Kokkos neighbor list is not working. Need to request a Kokkos neighbor list in ::init(). Then, replace objects like list->ilist[] with k_list->d_ilist(). - Add another template parameter for HALFTHREAD and create (automatic) atomic view of dpdThetaLocal and sumWeights. - Add modify/sync comments and replace the host-only pointers in the pack/unpack methods. --- src/KOKKOS/fix_rx_kokkos.cpp | 226 +++++++++++++++++++++++++---------- src/KOKKOS/fix_rx_kokkos.h | 6 +- 2 files changed, 169 insertions(+), 63 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 45af816810..491b32e01d 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -95,6 +95,15 @@ void FixRxKokkos::init() /* ---------------------------------------------------------------------- */ +//template +//void FixRXKokkos::init_list(int, class NeighList* ptr) +//{ +// printf("Inside FixRxKokkos::init_list\n"); +// this->list = ptr; +//} + +/* ---------------------------------------------------------------------- */ + template void FixRxKokkos::rk4(const double t_stop, double *y, double *rwork, void* v_params) const { @@ -770,12 +779,17 @@ void FixRxKokkos::pre_force(int vflag) const bool setToZero = false; // don't set the forward rates to zero. - if(localTempFlag){ - int count = nlocal + (newton_pair ? nghost : 0); - dpdThetaLocal = new double[count]; - memset(dpdThetaLocal, 0, sizeof(double)*count); + if (localTempFlag) + { + const int count = nlocal + (newton_pair ? nghost : 0); + + //dpdThetaLocal = new double[count]; + //memset(dpdThetaLocal, 0, sizeof(double)*count); //FixRx::computeLocalTemperature(); + memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); + d_dpdThetaLocal = k_dpdThetaLocal.d_view; + // Are there is no other options than wtFlag = (0)LUCY and localTempFlag = NONE : HARMONIC? if (localTempFlag == HARMONIC) if (newton_pair) @@ -802,8 +816,8 @@ void FixRxKokkos::pre_force(int vflag) // Local references to the atomKK objects. typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); - typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); - typename ArrayTypes::t_int_1d d_mask = atomKK->k_mask.view(); + typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); + typename ArrayTypes::t_int_1d d_mask = atomKK->k_mask.view(); // Get up-to-date data. atomKK->sync( execution_space, MASK_MASK | DVECTOR_MASK | DPDTHETA_MASK ); @@ -834,7 +848,8 @@ void FixRxKokkos::pre_force(int vflag) CounterType counter_i; - const double theta = (localTempFlag) ? dpdThetaLocal[i] : d_dpdTheta(i); + //const double theta = (localTempFlag) ? dpdThetaLocal[i] : d_dpdTheta(i); + const double theta = (localTempFlag) ? d_dpdThetaLocal(i) : d_dpdTheta(i); //Compute the reaction rate constants for (int irxn = 0; irxn < nreactions; irxn++) @@ -910,7 +925,11 @@ void FixRxKokkos::pre_force(int vflag) atomKK->modified ( Host, DVECTOR_MASK ); - if(localTempFlag) delete [] dpdThetaLocal; + if (localTempFlag) + { + //delete [] dpdThetaLocal; + memory->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal); + } TimerType timer_stop = getTimeStamp(); @@ -953,96 +972,179 @@ void FixRxKokkos::pre_force(int vflag) /* ---------------------------------------------------------------------- */ template - template + template void FixRxKokkos::computeLocalTemperature() { - int i,j,ii,jj,inum,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz; - double rsq; - int *ilist,*jlist,*numneigh,**firstneigh; + printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag); + + //int inum,jnum,itype,jtype; + //double xtmp,ytmp,ztmp,delx,dely,delz; + //double rsq; + //int *ilist,*jlist,*numneigh,**firstneigh; - double **x = atom->x; - int *type = atom->type; - int nlocal = atom->nlocal; - int nghost = atom->nghost; - //int newton_pair = force->newton_pair; + //double **x = atom->x; + //int *type = atom->type; + //double *dpdTheta = atom->dpdTheta; + + typename ArrayTypes::t_x_array_randomread d_x = atomKK->k_x.view(); + typename ArrayTypes::t_int_1d_randomread d_type = atomKK->k_type.view(); + typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); + + atomKK->sync(execution_space, X_MASK | TYPE_MASK | DPDTHETA_MASK ); + + const int nlocal = atom->nlocal; + const int nghost = atom->nghost; + //const int newton_pair = force->newton_pair; // local temperature variables - double wij=0.0; - double *dpdTheta = atom->dpdTheta; + //double wij=0.0; + + // Pull from pairDPDE. The pairDPDEKK objects are producted so recreate here for now. + //pairDPDEKK->k_cutsq.template sync(); + //typename ArrayTypes::t_ffloat_2d d_cutsq = pairDPDEKK->k_cutsq.template view::tdual_ffloat_2d k_cutsq; + typename ArrayTypes::t_ffloat_2d d_cutsq; + double **h_cutsq; + + { + const int ntypes = atom->ntypes; + + memory->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq"); + d_cutsq = k_cutsq.template view(); + + for (int i = 1; i <= ntypes; ++i) + for (int j = i; j <= ntypes; ++j) + { + k_cutsq.h_view(i,j) = pairDPDE->cutsq[i][j]; + k_cutsq.h_view(j,i) = k_cutsq.h_view(i,j); + } + + k_cutsq.template modify(); + k_cutsq.template sync(); + } // Initialize the local temperature weight array - int sumWeightsCt = nlocal + (IS_NEWTON_PAIR ? nghost : 0); - sumWeights = new double[sumWeightsCt]; - memset(sumWeights, 0, sizeof(double)*sumWeightsCt); + int sumWeightsCt = nlocal + (NEWTON_PAIR ? nghost : 0); + //sumWeights = new double[sumWeightsCt]; + //memset(sumWeights, 0, sizeof(double)*sumWeightsCt); + + memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); + d_sumWeights = k_sumWeights.d_view; + + // Initialize the accumulator to zero ... + Kokkos::parallel_for(nlocal, + LAMMPS_LAMBDA(int i) + { + d_sumWeights(i) = 0.0; + } + ); + + const int inum = list->inum; + + // Local list views. (This isn't working!) + //NeighListKokkos* k_list = static_cast*>(list); + //if (not(list->kokkos)) + //{ + // error->one(FLERR,"list is not a Kokkos list\n"); + //} - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; + //typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; + //typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; + //typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; + + int* ilist = list->ilist; + int* numneigh = list->numneigh; + int** firstneigh = list->firstneigh; // loop over neighbors of my atoms - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = type[j]; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - if (rsq < pairDPDE->cutsq[itype][jtype]) { - double rcut = sqrt(pairDPDE->cutsq[itype][jtype]); + for (int ii = 0; ii < inum; ii++) + { + const int i = ilist[ii]; + //const int i = d_ilist(ii); + + //const double xtmp = x[i][0]; + //const double ytmp = x[i][1]; + //const double ztmp = x[i][2]; + //const int itype = type[i]; + const double xtmp = d_x(i,0); + const double ytmp = d_x(i,1); + const double ztmp = d_x(i,2); + const int itype = d_type(i); + + int *jlist = firstneigh[i]; + const int jnum = numneigh[i]; + //const int jnum = d_numneigh(i); + + for (int jj = 0; jj < jnum; jj++) + { + const int j = (jlist[jj] & NEIGHMASK); + //const int j = (d_neighbors(i,jj) & NEIGHMASK); + //const int jtype = type[j]; + const int jtype = d_type(j); + + //const double delx = xtmp - x[j][0]; + //const double dely = ytmp - x[j][1]; + //const double delz = ztmp - x[j][2]; + const double delx = xtmp - d_x(j,0); + const double dely = ytmp - d_x(j,1); + const double delz = ztmp - d_x(j,2); + const double rsq = delx*delx + dely*dely + delz*delz; + + const double cutsq_ij = d_cutsq(itype,jtype); + + if (rsq < cutsq_ij) + { + const double rcut = sqrt( cutsq_ij ); double rij = sqrt(rsq); double ratio = rij/rcut; + double wij = 0.0; + // Lucy's Weight Function if (WT_FLAG == LUCY) { wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio); - dpdThetaLocal[i] += wij/dpdTheta[j]; - if (IS_NEWTON_PAIR || j < nlocal) - dpdThetaLocal[j] += wij/dpdTheta[i]; + d_dpdThetaLocal(i) += wij / d_dpdTheta(j); + if (NEWTON_PAIR || j < nlocal) + d_dpdThetaLocal(j) += wij / d_dpdTheta(i); } - sumWeights[i] += wij; - if (IS_NEWTON_PAIR || j < nlocal) - sumWeights[j] += wij; + d_sumWeights(i) += wij; + if (NEWTON_PAIR || j < nlocal) + d_sumWeights(j) += wij; } } } - if (IS_NEWTON_PAIR) comm->reverse_comm_fix(this); + + if (NEWTON_PAIR) comm->reverse_comm_fix(this); // self-interaction for local temperature - for (i = 0; i < nlocal; i++){ + for (int i = 0; i < nlocal; i++) + { + double wij = 0.0; // Lucy Weight Function if (WT_FLAG == LUCY) { wij = 1.0; - dpdThetaLocal[i] += wij / dpdTheta[i]; + d_dpdThetaLocal(i) += wij / d_dpdTheta(i); } - sumWeights[i] += wij; + d_sumWeights(i) += wij; // Normalized local temperature - dpdThetaLocal[i] = dpdThetaLocal[i] / sumWeights[i]; + d_dpdThetaLocal(i) = d_dpdThetaLocal(i) / d_sumWeights(i); if (LOCAL_TEMP_FLAG == HARMONIC) - dpdThetaLocal[i] = 1.0 / dpdThetaLocal[i]; - + d_dpdThetaLocal(i) = 1.0 / d_dpdThetaLocal(i); } - delete [] sumWeights; + // Clean up the local kokkos data. + memory->destroy_kokkos(k_cutsq, h_cutsq); + memory->destroy_kokkos(k_sumWeights, sumWeights); + + //delete [] sumWeights; } namespace LAMMPS_NS { diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index ec9a8fa976..9d60f2b99e 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -121,7 +121,11 @@ class FixRxKokkos : public FixRX { void create_kinetics_data(void); - template + // Need a dual-view and device-view for dpdThetaLocal and sumWeights since they're used in several callbacks. + DAT::tdual_efloat_1d k_dpdThetaLocal, k_sumWeights; + typename ArrayTypes::t_efloat_1d d_dpdThetaLocal, d_sumWeights; + + template void computeLocalTemperature(); }; -- GitLab From 0d57a1d831e6a73e55491adb982c44175be4c76f Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Fri, 3 Feb 2017 16:09:06 -0500 Subject: [PATCH 114/337] Added setup_pre_force, pack/unpack methods to FixRxKokkos. - Added a kokkos version of setup_pre_force that only sets dvector and then communicates that. - Converted all for loops to parallel_for's in computeLocalTemperator() and setup_pre_force. - Added pack/unpack forward/reverse methods with Kokkos host views. TODO: - The Kokkos neighbor list is not working. Need to request a Kokkos neighbor list in ::init(). Then, replace objects like list->ilist[] with k_list->d_ilist(). --- src/KOKKOS/fix_rx_kokkos.cpp | 357 ++++++++++++++++++++++++++--------- src/KOKKOS/fix_rx_kokkos.h | 12 +- 2 files changed, 279 insertions(+), 90 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 491b32e01d..167f2713ea 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -77,6 +77,18 @@ FixRxKokkos::~FixRxKokkos() /* ---------------------------------------------------------------------- */ +template +void FixRxKokkos::post_constructor() +{ + // Run the parents and then reset one value. + FixRX::post_constructor(); + + // Need a copy of this + this->my_restartFlag = modify->fix[modify->nfix-1]->restart_reset; +} + +/* ---------------------------------------------------------------------- */ + template void FixRxKokkos::init() { @@ -763,6 +775,51 @@ void FixRxKokkos::create_kinetics_data(void) /* ---------------------------------------------------------------------- */ +template +void FixRxKokkos::setup_pre_force(int vflag) +{ + printf("Inside FixRxKokkos::setup_pre_force restartFlag= %d\n", my_restartFlag); + + if (my_restartFlag) + my_restartFlag = 0; + else + { + const int nlocal = atom->nlocal; + //const int nghost = atom->nghost; + //const int *mask = atom->mask; + //const int newton_pair = force->newton_pair; + + typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); + + // Get up-to-date data. + atomKK->sync( execution_space, DVECTOR_MASK ); + + // The only net effect from fix_rx.cpp is to set dvector[nspecies:2*nspecies] + // since the reactions are set to zero for step 0. + Kokkos::parallel_for ( nlocal, + LAMMPS_LAMBDA(const int i) + { + for (int ispecies = 0; ispecies < nspecies; ispecies++) + d_dvector(ispecies+nspecies,i) = d_dvector(ispecies,i); + } + ); + + // Signal that dvector has been modified on this execution space. + atomKK->modified( execution_space, DVECTOR_MASK ); + + // Communicate the updated species data to all nodes + atomKK->sync ( Host, DVECTOR_MASK ); + + // Communicate the dvector to all nodes + comm->forward_comm_fix(this); + + // Flag that dvector was updated on the host in the comm. + atomKK->modified ( Host, DVECTOR_MASK ); + } +} + +/* ---------------------------------------------------------------------- */ + template void FixRxKokkos::pre_force(int vflag) { @@ -789,18 +846,31 @@ void FixRxKokkos::pre_force(int vflag) memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); d_dpdThetaLocal = k_dpdThetaLocal.d_view; + h_dpdThetaLocal = k_dpdThetaLocal.h_view; + + const int neighflag = lmp->kokkos->neighflag; + +#define _template_switch(_wtflag, _localTempFlag) { \ + if (neighflag == HALF) \ + if (newton_pair) \ + computeLocalTemperature<_wtflag, _localTempFlag, true , HALF> (); \ + else \ + computeLocalTemperature<_wtflag, _localTempFlag, false, HALF> (); \ + else if (neighflag == HALFTHREAD) \ + if (newton_pair) \ + computeLocalTemperature<_wtflag, _localTempFlag, true , HALFTHREAD> (); \ + else \ + computeLocalTemperature<_wtflag, _localTempFlag, false, HALFTHREAD> (); \ + } // Are there is no other options than wtFlag = (0)LUCY and localTempFlag = NONE : HARMONIC? - if (localTempFlag == HARMONIC) - if (newton_pair) - computeLocalTemperature (); - else - computeLocalTemperature (); - else - if (newton_pair) - computeLocalTemperature (); - else - computeLocalTemperature (); + if (localTempFlag == HARMONIC) { + _template_switch(LUCY, HARMONIC) + } + else { + _template_switch(LUCY, NONE) + } +#undef _template_switch } TimerType timer_localTemperature = getTimeStamp(); @@ -972,10 +1042,9 @@ void FixRxKokkos::pre_force(int vflag) /* ---------------------------------------------------------------------- */ template - template + template void FixRxKokkos::computeLocalTemperature() { - printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag); //int inum,jnum,itype,jtype; //double xtmp,ytmp,ztmp,delx,dely,delz; @@ -996,10 +1065,12 @@ void FixRxKokkos::computeLocalTemperature() const int nghost = atom->nghost; //const int newton_pair = force->newton_pair; + printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); + // local temperature variables //double wij=0.0; - // Pull from pairDPDE. The pairDPDEKK objects are producted so recreate here for now. + // Pull from pairDPDE. The pairDPDEKK objects are protected so recreate here for now. //pairDPDEKK->k_cutsq.template sync(); //typename ArrayTypes::t_ffloat_2d d_cutsq = pairDPDEKK->k_cutsq.template view::computeLocalTemperature() memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); d_sumWeights = k_sumWeights.d_view; + h_sumWeights = k_sumWeights.h_view; // Initialize the accumulator to zero ... - Kokkos::parallel_for(nlocal, - LAMMPS_LAMBDA(int i) - { - d_sumWeights(i) = 0.0; - } - ); + Kokkos::parallel_for (sumWeightsCt, + LAMMPS_LAMBDA(const int i) + { + d_sumWeights(i) = 0.0; + } + ); const int inum = list->inum; @@ -1059,86 +1131,106 @@ void FixRxKokkos::computeLocalTemperature() int** firstneigh = list->firstneigh; // loop over neighbors of my atoms - for (int ii = 0; ii < inum; ii++) - { - const int i = ilist[ii]; - //const int i = d_ilist(ii); + Kokkos::parallel_for ( inum, + LAMMPS_LAMBDA(const int ii) + { + // Create an atomic view of sumWeights and dpdThetaLocal. Only needed + // for Half/thread scenarios. + typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType; + + AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal; + AtomicViewType a_sumWeights = d_sumWeights; + + // Local scalar accumulators. + double i_dpdThetaLocal = 0.0; + double i_sumWeights = 0.0; + + const int i = ilist[ii]; + //const int i = d_ilist(ii); - //const double xtmp = x[i][0]; - //const double ytmp = x[i][1]; - //const double ztmp = x[i][2]; - //const int itype = type[i]; - const double xtmp = d_x(i,0); - const double ytmp = d_x(i,1); - const double ztmp = d_x(i,2); - const int itype = d_type(i); - - int *jlist = firstneigh[i]; - const int jnum = numneigh[i]; - //const int jnum = d_numneigh(i); - - for (int jj = 0; jj < jnum; jj++) - { - const int j = (jlist[jj] & NEIGHMASK); - //const int j = (d_neighbors(i,jj) & NEIGHMASK); - //const int jtype = type[j]; - const int jtype = d_type(j); - - //const double delx = xtmp - x[j][0]; - //const double dely = ytmp - x[j][1]; - //const double delz = ztmp - x[j][2]; - const double delx = xtmp - d_x(j,0); - const double dely = ytmp - d_x(j,1); - const double delz = ztmp - d_x(j,2); - const double rsq = delx*delx + dely*dely + delz*delz; - - const double cutsq_ij = d_cutsq(itype,jtype); - - if (rsq < cutsq_ij) - { - const double rcut = sqrt( cutsq_ij ); - double rij = sqrt(rsq); - double ratio = rij/rcut; - - double wij = 0.0; - - // Lucy's Weight Function - if (WT_FLAG == LUCY) - { - wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio); - d_dpdThetaLocal(i) += wij / d_dpdTheta(j); - if (NEWTON_PAIR || j < nlocal) - d_dpdThetaLocal(j) += wij / d_dpdTheta(i); + const double xtmp = d_x(i,0); + const double ytmp = d_x(i,1); + const double ztmp = d_x(i,2); + const int itype = d_type(i); + + int *jlist = firstneigh[i]; + const int jnum = numneigh[i]; + //const int jnum = d_numneigh(i); + + for (int jj = 0; jj < jnum; jj++) + { + const int j = (jlist[jj] & NEIGHMASK); + //const int j = (d_neighbors(i,jj) & NEIGHMASK); + const int jtype = d_type(j); + + const double delx = xtmp - d_x(j,0); + const double dely = ytmp - d_x(j,1); + const double delz = ztmp - d_x(j,2); + const double rsq = delx*delx + dely*dely + delz*delz; + + const double cutsq_ij = d_cutsq(itype,jtype); + + if (rsq < cutsq_ij) + { + const double rcut = sqrt( cutsq_ij ); + double rij = sqrt(rsq); + double ratio = rij/rcut; + + double wij = 0.0; + + // Lucy's Weight Function + if (WT_FLAG == LUCY) + { + wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio); + i_dpdThetaLocal += wij / d_dpdTheta(j); + if (NEWTON_PAIR || j < nlocal) + a_dpdThetaLocal(j) += wij / d_dpdTheta(i); + } + + i_sumWeights += wij; + if (NEWTON_PAIR || j < nlocal) + a_sumWeights(j) += wij; + } + } + + // Update, don't assign, the array value (because another iteration may have hit it). + a_dpdThetaLocal(i) += i_dpdThetaLocal; + a_sumWeights(i) += i_sumWeights; } + ); - d_sumWeights(i) += wij; - if (NEWTON_PAIR || j < nlocal) - d_sumWeights(j) += wij; - } - } - } + // Signal that dpdThetaLocal and sumWeights have been modified. + k_dpdThetaLocal.template modify(); + k_sumWeights. template modify(); + // Communicate the sum dpdTheta and the weights on the host. if (NEWTON_PAIR) comm->reverse_comm_fix(this); + // Update the device view in case they got changed. + k_dpdThetaLocal.template sync(); + k_sumWeights. template sync(); + // self-interaction for local temperature - for (int i = 0; i < nlocal; i++) - { - double wij = 0.0; + Kokkos::parallel_for ( nlocal, + LAMMPS_LAMBDA(const int i) + { + double wij = 0.0; - // Lucy Weight Function - if (WT_FLAG == LUCY) - { - wij = 1.0; - d_dpdThetaLocal(i) += wij / d_dpdTheta(i); - } - d_sumWeights(i) += wij; + // Lucy Weight Function + if (WT_FLAG == LUCY) + { + wij = 1.0; + d_dpdThetaLocal(i) += wij / d_dpdTheta(i); + } + d_sumWeights(i) += wij; - // Normalized local temperature - d_dpdThetaLocal(i) = d_dpdThetaLocal(i) / d_sumWeights(i); + // Normalized local temperature + d_dpdThetaLocal(i) = d_dpdThetaLocal(i) / d_sumWeights(i); - if (LOCAL_TEMP_FLAG == HARMONIC) - d_dpdThetaLocal(i) = 1.0 / d_dpdThetaLocal(i); - } + if (LOCAL_TEMP_FLAG == HARMONIC) + d_dpdThetaLocal(i) = 1.0 / d_dpdThetaLocal(i); + } + ); // Clean up the local kokkos data. memory->destroy_kokkos(k_cutsq, h_cutsq); @@ -1147,6 +1239,93 @@ void FixRxKokkos::computeLocalTemperature() //delete [] sumWeights; } +/* ---------------------------------------------------------------------- */ + +template +int FixRxKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) +{ + //printf("inside FixRxKokkos::pack_forward_comm %d\n", comm->me); + + HAT::t_float_2d h_dvector = atomKK->k_dvector.h_view; + + int m = 0; + for (int ii = 0; ii < n; ii++) { + const int jj = list[ii]; + for(int ispecies = 0; ispecies < nspecies; ispecies++){ + buf[m++] = h_dvector(ispecies,jj); + buf[m++] = h_dvector(ispecies+nspecies,jj); + } + } + + //printf("done with FixRxKokkos::pack_forward_comm %d\n", comm->me); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::unpack_forward_comm(int n, int first, double *buf) +{ + //printf("inside FixRxKokkos::unpack_forward_comm %d\n", comm->me); + + HAT::t_float_2d h_dvector = atomKK->k_dvector.h_view; + + const int last = first + n ; + int m = 0; + for (int ii = first; ii < last; ii++){ + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + h_dvector(ispecies,ii) = buf[m++]; + h_dvector(ispecies+nspecies,ii) = buf[m++]; + } + } + + //printf("done with FixRxKokkos::unpack_forward_comm %d\n", comm->me); +} + +/* ---------------------------------------------------------------------- */ + +template +int FixRxKokkos::pack_reverse_comm(int n, int first, double *buf) +{ + //printf("inside FixRxKokkos::pack_reverse_comm %d %d %d\n", comm->me, first, n); + // Sync the host view. + k_dpdThetaLocal.template sync(); + k_sumWeights. template sync(); + + const int last = first + n; + int m = 0; + for (int i = first; i < last; ++i) + { + buf[m++] = h_dpdThetaLocal(i); + buf[m++] = h_sumWeights(i); + } + //printf("done with FixRxKokkos::pack_reverse_comm %d\n", comm->me); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::unpack_reverse_comm(int n, int *list, double *buf) +{ + // printf("inside FixRxKokkos::unpack_reverse_comm %d\n", comm->me); + int m = 0; + for (int i = 0; i < n; i++) { + const int j = list[i]; + + h_dpdThetaLocal(j) += buf[m++]; + h_sumWeights(j) += buf[m++]; + } + + // Signal that the host view has been modified. + k_dpdThetaLocal.template modify(); + k_sumWeights. template modify(); + + // printf("done with FixRxKokkos::unpack_reverse_comm %d\n", comm->me); +} + namespace LAMMPS_NS { template class FixRxKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 9d60f2b99e..d397d91499 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -40,6 +40,8 @@ class FixRxKokkos : public FixRX { FixRxKokkos(class LAMMPS *, int, char **); virtual ~FixRxKokkos(); virtual void init(); + void post_constructor(); + virtual void setup_pre_force(int); virtual void pre_force(int); //template @@ -124,10 +126,18 @@ class FixRxKokkos : public FixRX { // Need a dual-view and device-view for dpdThetaLocal and sumWeights since they're used in several callbacks. DAT::tdual_efloat_1d k_dpdThetaLocal, k_sumWeights; typename ArrayTypes::t_efloat_1d d_dpdThetaLocal, d_sumWeights; + typename HAT::t_efloat_1d h_dpdThetaLocal, h_sumWeights; - template + template void computeLocalTemperature(); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + int pack_forward_comm(int , int *, double *, int, int *); + void unpack_forward_comm(int , int , double *); + + private: // replicate a few from FixRX + int my_restartFlag; }; } -- GitLab From f2d005fb8db00fa90a151c2237985a77c7473b2a Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Tue, 7 Feb 2017 16:24:59 -0500 Subject: [PATCH 115/337] Fixed errors in FixRxKokkos kokkos neighbor lists initialization and usage and calls to computeLocalTemperature. - Created request for kokkos neighbor list for fix and switched to that neighbor list datatype in computeLocalTemperature. - Reconfigured pre_force and setup_pre_force to call a common solve_reactions() method to avoid duplicate code. TODO: - Clean-up - Provide per-problem scratch data within kokkos framework (instead of C++ new/delete data). --- src/KOKKOS/fix_rx_kokkos.cpp | 193 ++++++++++++++++++++++++++--------- src/KOKKOS/fix_rx_kokkos.h | 11 +- 2 files changed, 147 insertions(+), 57 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 167f2713ea..1497fea6c1 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -21,6 +21,9 @@ #include "update.h" #include "respa.h" #include "modify.h" +#include "neighbor.h" +#include "neigh_list_kokkos.h" +#include "neigh_request.h" #include "error.h" #include "math_special.h" @@ -95,24 +98,61 @@ void FixRxKokkos::init() printf("Inside FixRxKokkos::init\n"); // Call the parent's version. - FixRX::init(); + //FixRX::init(); + + pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1); + if (pairDPDE == NULL) + pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1); + + if (pairDPDE == NULL) + error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix rx"); pairDPDEKK = dynamic_cast(pairDPDE); if (pairDPDEKK == NULL) error->all(FLERR,"Must use pair_style dpd/fdt/energy/kk with fix rx/kk"); + bool eos_flag = false; + for (int i = 0; i < modify->nfix; i++) + if (strcmp(modify->fix[i]->style,"eos/table/rx") == 0) eos_flag = true; + if(!eos_flag) error->all(FLERR,"fix rx requires fix eos/table/rx to be specified"); + if (update_kinetics_data) create_kinetics_data(); + + // From FixRX::init() + // need a half neighbor list + // built whenever re-neighboring occurs + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->fix = 1; + + // Update the neighbor data for Kokkos. + int neighflag = lmp->kokkos->neighflag; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == FULL) { + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + } else { //if (neighflag == HALF || neighflag == HALFTHREAD) + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + } } /* ---------------------------------------------------------------------- */ -//template -//void FixRXKokkos::init_list(int, class NeighList* ptr) -//{ -// printf("Inside FixRxKokkos::init_list\n"); -// this->list = ptr; -//} +template +void FixRxKokkos::init_list(int, class NeighList* ptr) +{ + printf("Inside FixRxKokkos::init_list\n"); + this->list = ptr; +} /* ---------------------------------------------------------------------- */ @@ -663,37 +703,6 @@ void FixRxKokkos::operator()(SolverType, const int &i) const /* ---------------------------------------------------------------------- */ -template -void FixRxKokkos::solve_reactions(void) -{ -/* int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - - using AT = ArrayTypes; - - atomKK->sync(execution_space, UCOND_MASK); - typename AT::t_efloat_1d uCond = atomKK->k_uCond.view(); - atomKK->sync(execution_space, UMECH_MASK); - typename AT::t_efloat_1d uMech = atomKK->k_uMech.view(); - - pairDPDEKK->k_duCond.template sync(); - typename AT::t_efloat_1d_const duCond = pairDPDEKK->k_duCond.template view(); - pairDPDEKK->k_duMech.template sync(); - typename AT::t_efloat_1d_const duMech = pairDPDEKK->k_duMech.template view(); - - auto dt = update->dt; - - Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { - uCond(i) += 0.5*dt*duCond(i); - uMech(i) += 0.5*dt*duMech(i); - }); - - atomKK->modified(execution_space, UCOND_MASK); - atomKK->modified(execution_space, UMECH_MASK); */ -} - -/* ---------------------------------------------------------------------- */ - template void FixRxKokkos::create_kinetics_data(void) { @@ -784,6 +793,9 @@ void FixRxKokkos::setup_pre_force(int vflag) my_restartFlag = 0; else { +#if 1 + this->solve_reactions( vflag, false ); +#else const int nlocal = atom->nlocal; //const int nghost = atom->nghost; //const int *mask = atom->mask; @@ -815,6 +827,7 @@ void FixRxKokkos::setup_pre_force(int vflag) // Flag that dvector was updated on the host in the comm. atomKK->modified ( Host, DVECTOR_MASK ); +#endif } } @@ -825,6 +838,15 @@ void FixRxKokkos::pre_force(int vflag) { printf("Inside FixRxKokkos::pre_force localTempFlag= %d\n", localTempFlag); + this->solve_reactions( vflag, true ); +} +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::solve_reactions(const int vflag, const bool isPreForce) +{ + printf("Inside FixRxKokkos::solve_reactions localTempFlag= %d isPreForce= %s\n", localTempFlag, isPreForce ? "True" : "false"); + if (update_kinetics_data) create_kinetics_data(); @@ -834,7 +856,8 @@ void FixRxKokkos::pre_force(int vflag) const int nghost = atom->nghost; const int newton_pair = force->newton_pair; - const bool setToZero = false; // don't set the forward rates to zero. + //const bool setToZero = false; // don't set the forward rates to zero. + const bool setToZero = isPreForce == false; // Set the forward rates to zero if acting as setup_pre_force. if (localTempFlag) { @@ -1115,16 +1138,71 @@ void FixRxKokkos::computeLocalTemperature() const int inum = list->inum; + bool useKokkosLists = false; + // Local list views. (This isn't working!) - //NeighListKokkos* k_list = static_cast*>(list); - //if (not(list->kokkos)) - //{ - // error->one(FLERR,"list is not a Kokkos list\n"); - //} + NeighListKokkos* k_list = static_cast*>(list); + if (not(list->kokkos)) + { + //error->one(FLERR,"list is not a Kokkos list\n"); + printf("list is NOT a Kokkos list\n"); + + int* ilist = list->ilist; + int* numneigh = list->numneigh; + int** firstneigh = list->firstneigh; + printf("inum= %d ilist= %x\n", inum, ilist); + for (int ii = 0; ii < std::min(inum,10); ++ii) + { + const int i = ilist[ii]; + int *jlist = firstneigh[i]; + const int jnum = numneigh[i]; + const int j = (jlist[0] & NEIGHMASK); + printf(" ilist[%d]= %d j= %d jnum= %d\n", ii, i, j, jnum); + } + } + else + { + printf("It's a kokkos list\n"); + + useKokkosLists = true; + + typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; + typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; + typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; + + static FILE *fp1 = NULL; - //typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; - //typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; - //typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; + //if (fp1 == NULL) + // fp1 = fopen("kokkos_list.txt","w"); + + if (fp1 != NULL) + { + const int inum = list->inum; + fprintf(fp1, "inum= %d\n", inum); + for (int ii = 0; ii < inum; ++ii) + { + const int i = d_ilist[ii]; + const int jnum = d_numneigh[i]; + fprintf(fp1, " %d %d %d\n", ii, i, jnum); + for (int jj = 0; jj < jnum; ++jj) + { + const int j = (d_neighbors(i,jj) & NEIGHMASK); + fprintf(fp1, " %d %d\n", jj, j); + } + } + } + } + + typename ArrayTypes::t_neighbors_2d d_neighbors; + typename ArrayTypes::t_int_1d d_ilist; + typename ArrayTypes::t_int_1d d_numneigh; + + if (useKokkosLists) + { + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + d_numneigh = k_list->d_numneigh; + } int* ilist = list->ilist; int* numneigh = list->numneigh; @@ -1145,8 +1223,9 @@ void FixRxKokkos::computeLocalTemperature() double i_dpdThetaLocal = 0.0; double i_sumWeights = 0.0; - const int i = ilist[ii]; + //const int i = ilist[ii]; //const int i = d_ilist(ii); + const int i = (useKokkosLists) ? d_ilist(ii) : ilist[ii]; const double xtmp = d_x(i,0); const double ytmp = d_x(i,1); @@ -1154,13 +1233,15 @@ void FixRxKokkos::computeLocalTemperature() const int itype = d_type(i); int *jlist = firstneigh[i]; - const int jnum = numneigh[i]; + //const int jnum = numneigh[i]; //const int jnum = d_numneigh(i); + const int jnum = (useKokkosLists) ? d_numneigh(i) : numneigh[i]; for (int jj = 0; jj < jnum; jj++) { - const int j = (jlist[jj] & NEIGHMASK); + //const int j = (jlist[jj] & NEIGHMASK); //const int j = (d_neighbors(i,jj) & NEIGHMASK); + const int j = (useKokkosLists) ? (d_neighbors(i,jj) & NEIGHMASK) : (jlist[jj] & NEIGHMASK); const int jtype = d_type(j); const double delx = xtmp - d_x(j,0); @@ -1232,6 +1313,18 @@ void FixRxKokkos::computeLocalTemperature() } ); + if (false) + { + static FILE *fp = NULL; + + if (fp == NULL) + fp = fopen("kokkos_temp.txt","w"); + + fprintf(fp, "nlocal= %d %d\n", nlocal, nghost); + for (int i = 0; i < nlocal; ++i) + fprintf(fp, "%d %15.9e %15.9e\n", i, d_dpdThetaLocal[i], d_sumWeights[i]); + } + // Clean up the local kokkos data. memory->destroy_kokkos(k_cutsq, h_cutsq); memory->destroy_kokkos(k_sumWeights, sumWeights); diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index d397d91499..36b05cb210 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -25,21 +25,18 @@ FixStyle(rx/kk/host,FixRxKokkos) #include "fix_rx.h" #include "pair_dpd_fdt_energy_kokkos.h" #include "kokkos_type.h" +#include "neigh_list.h" +#include "neigh_list_kokkos.h" namespace LAMMPS_NS { -template -struct TagFixRxKokkosSolver -{ - enum { setToZero = (_setToZero == true) ? 1 : 0 }; -}; - template class FixRxKokkos : public FixRX { public: FixRxKokkos(class LAMMPS *, int, char **); virtual ~FixRxKokkos(); virtual void init(); + void init_list(int, class NeighList *); void post_constructor(); virtual void setup_pre_force(int); virtual void pre_force(int); @@ -79,7 +76,7 @@ class FixRxKokkos : public FixRX { PairDPDfdtEnergyKokkos* pairDPDEKK; double VDPD; - void solve_reactions(void); + void solve_reactions(const int vflag, const bool isPreForce = true); int rhs(double, const double *, double *, void *) const; int rhs_dense (double, const double *, double *, void *) const; -- GitLab From 4e8351d9c8cb26328b667882290742029d5bbdfe Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Tue, 7 Feb 2017 17:53:36 -0500 Subject: [PATCH 116/337] Code clean-up for FixRxKokkos. - Removed dead code and old errors. TODO: - Per-thread scratch data in kokkos. - ODE Diagnostics in kokkos. --- src/KOKKOS/fix_rx_kokkos.cpp | 166 +++-------------------------------- 1 file changed, 12 insertions(+), 154 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 1497fea6c1..b5055191c4 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -792,43 +792,7 @@ void FixRxKokkos::setup_pre_force(int vflag) if (my_restartFlag) my_restartFlag = 0; else - { -#if 1 this->solve_reactions( vflag, false ); -#else - const int nlocal = atom->nlocal; - //const int nghost = atom->nghost; - //const int *mask = atom->mask; - //const int newton_pair = force->newton_pair; - - typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); - - // Get up-to-date data. - atomKK->sync( execution_space, DVECTOR_MASK ); - - // The only net effect from fix_rx.cpp is to set dvector[nspecies:2*nspecies] - // since the reactions are set to zero for step 0. - Kokkos::parallel_for ( nlocal, - LAMMPS_LAMBDA(const int i) - { - for (int ispecies = 0; ispecies < nspecies; ispecies++) - d_dvector(ispecies+nspecies,i) = d_dvector(ispecies,i); - } - ); - - // Signal that dvector has been modified on this execution space. - atomKK->modified( execution_space, DVECTOR_MASK ); - - // Communicate the updated species data to all nodes - atomKK->sync ( Host, DVECTOR_MASK ); - - // Communicate the dvector to all nodes - comm->forward_comm_fix(this); - - // Flag that dvector was updated on the host in the comm. - atomKK->modified ( Host, DVECTOR_MASK ); -#endif - } } /* ---------------------------------------------------------------------- */ @@ -856,17 +820,13 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF const int nghost = atom->nghost; const int newton_pair = force->newton_pair; - //const bool setToZero = false; // don't set the forward rates to zero. - const bool setToZero = isPreForce == false; // Set the forward rates to zero if acting as setup_pre_force. + // Set the forward rates to zero if acting as setup_pre_force. + const bool setRatesToZero = (isPreForce == false); if (localTempFlag) { const int count = nlocal + (newton_pair ? nghost : 0); - //dpdThetaLocal = new double[count]; - //memset(dpdThetaLocal, 0, sizeof(double)*count); - //FixRx::computeLocalTemperature(); - memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); d_dpdThetaLocal = k_dpdThetaLocal.d_view; h_dpdThetaLocal = k_dpdThetaLocal.h_view; @@ -904,9 +864,6 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF // Set data needed in the operators. // ... - //int *mask = atom->mask; - //double *dpdTheta = atom->dpdTheta; - // Local references to the atomKK objects. typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); @@ -941,13 +898,12 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF CounterType counter_i; - //const double theta = (localTempFlag) ? dpdThetaLocal[i] : d_dpdTheta(i); const double theta = (localTempFlag) ? d_dpdThetaLocal(i) : d_dpdTheta(i); //Compute the reaction rate constants for (int irxn = 0; irxn < nreactions; irxn++) { - if (setToZero) + if (setRatesToZero) userData.kFor[irxn] = 0.0; else { @@ -1068,16 +1024,6 @@ template template void FixRxKokkos::computeLocalTemperature() { - - //int inum,jnum,itype,jtype; - //double xtmp,ytmp,ztmp,delx,dely,delz; - //double rsq; - //int *ilist,*jlist,*numneigh,**firstneigh; - - //double **x = atom->x; - //int *type = atom->type; - //double *dpdTheta = atom->dpdTheta; - typename ArrayTypes::t_x_array_randomread d_x = atomKK->k_x.view(); typename ArrayTypes::t_int_1d_randomread d_type = atomKK->k_type.view(); typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); @@ -1086,12 +1032,8 @@ void FixRxKokkos::computeLocalTemperature() const int nlocal = atom->nlocal; const int nghost = atom->nghost; - //const int newton_pair = force->newton_pair; - - printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); - // local temperature variables - //double wij=0.0; + printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); // Pull from pairDPDE. The pairDPDEKK objects are protected so recreate here for now. //pairDPDEKK->k_cutsq.template sync(); @@ -1121,8 +1063,6 @@ void FixRxKokkos::computeLocalTemperature() // Initialize the local temperature weight array int sumWeightsCt = nlocal + (NEWTON_PAIR ? nghost : 0); - //sumWeights = new double[sumWeightsCt]; - //memset(sumWeights, 0, sizeof(double)*sumWeightsCt); memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); d_sumWeights = k_sumWeights.d_view; @@ -1136,77 +1076,16 @@ void FixRxKokkos::computeLocalTemperature() } ); - const int inum = list->inum; - - bool useKokkosLists = false; - // Local list views. (This isn't working!) NeighListKokkos* k_list = static_cast*>(list); if (not(list->kokkos)) - { - //error->one(FLERR,"list is not a Kokkos list\n"); - printf("list is NOT a Kokkos list\n"); - - int* ilist = list->ilist; - int* numneigh = list->numneigh; - int** firstneigh = list->firstneigh; - printf("inum= %d ilist= %x\n", inum, ilist); - for (int ii = 0; ii < std::min(inum,10); ++ii) - { - const int i = ilist[ii]; - int *jlist = firstneigh[i]; - const int jnum = numneigh[i]; - const int j = (jlist[0] & NEIGHMASK); - printf(" ilist[%d]= %d j= %d jnum= %d\n", ii, i, j, jnum); - } - } - else - { - printf("It's a kokkos list\n"); - - useKokkosLists = true; - - typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; - typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; - typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; - - static FILE *fp1 = NULL; - - //if (fp1 == NULL) - // fp1 = fopen("kokkos_list.txt","w"); - - if (fp1 != NULL) - { - const int inum = list->inum; - fprintf(fp1, "inum= %d\n", inum); - for (int ii = 0; ii < inum; ++ii) - { - const int i = d_ilist[ii]; - const int jnum = d_numneigh[i]; - fprintf(fp1, " %d %d %d\n", ii, i, jnum); - for (int jj = 0; jj < jnum; ++jj) - { - const int j = (d_neighbors(i,jj) & NEIGHMASK); - fprintf(fp1, " %d %d\n", jj, j); - } - } - } - } - - typename ArrayTypes::t_neighbors_2d d_neighbors; - typename ArrayTypes::t_int_1d d_ilist; - typename ArrayTypes::t_int_1d d_numneigh; + error->one(FLERR,"list is not a Kokkos list\n"); - if (useKokkosLists) - { - d_neighbors = k_list->d_neighbors; - d_ilist = k_list->d_ilist; - d_numneigh = k_list->d_numneigh; - } + typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; + typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; + typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; - int* ilist = list->ilist; - int* numneigh = list->numneigh; - int** firstneigh = list->firstneigh; + const int inum = list->inum; // loop over neighbors of my atoms Kokkos::parallel_for ( inum, @@ -1223,25 +1102,18 @@ void FixRxKokkos::computeLocalTemperature() double i_dpdThetaLocal = 0.0; double i_sumWeights = 0.0; - //const int i = ilist[ii]; - //const int i = d_ilist(ii); - const int i = (useKokkosLists) ? d_ilist(ii) : ilist[ii]; + const int i = d_ilist(ii); const double xtmp = d_x(i,0); const double ytmp = d_x(i,1); const double ztmp = d_x(i,2); const int itype = d_type(i); - int *jlist = firstneigh[i]; - //const int jnum = numneigh[i]; - //const int jnum = d_numneigh(i); - const int jnum = (useKokkosLists) ? d_numneigh(i) : numneigh[i]; + const int jnum = d_numneigh(i); for (int jj = 0; jj < jnum; jj++) { - //const int j = (jlist[jj] & NEIGHMASK); - //const int j = (d_neighbors(i,jj) & NEIGHMASK); - const int j = (useKokkosLists) ? (d_neighbors(i,jj) & NEIGHMASK) : (jlist[jj] & NEIGHMASK); + const int j = (d_neighbors(i,jj) & NEIGHMASK); const int jtype = d_type(j); const double delx = xtmp - d_x(j,0); @@ -1313,23 +1185,9 @@ void FixRxKokkos::computeLocalTemperature() } ); - if (false) - { - static FILE *fp = NULL; - - if (fp == NULL) - fp = fopen("kokkos_temp.txt","w"); - - fprintf(fp, "nlocal= %d %d\n", nlocal, nghost); - for (int i = 0; i < nlocal; ++i) - fprintf(fp, "%d %15.9e %15.9e\n", i, d_dpdThetaLocal[i], d_sumWeights[i]); - } - // Clean up the local kokkos data. memory->destroy_kokkos(k_cutsq, h_cutsq); memory->destroy_kokkos(k_sumWeights, sumWeights); - - //delete [] sumWeights; } /* ---------------------------------------------------------------------- */ -- GitLab From 93d99ec8d0576aebebbc7658a891013326de6f6c Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Thu, 9 Feb 2017 22:38:58 -0500 Subject: [PATCH 117/337] Added ODE diagnostics to FixRxKokkos using Kokkos managed data. - Added the diagnostics performance analysis routine to FixRxKokkos using Kokkos views. TODO: - Switch to using Kokkos data for the per-iteration scratch data. How to allocate only enouch for each work-unit and not all iterations? Can the shared-memory scratch memory work for this, even for large sizes? --- src/KOKKOS/fix_rx_kokkos.cpp | 231 +++++++++++++++++++++++++++++++---- src/KOKKOS/fix_rx_kokkos.h | 13 ++ 2 files changed, 223 insertions(+), 21 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index b5055191c4..2a3fc7547a 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -879,11 +879,22 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF // Average DPD volume. Used in the RHS function. this->VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; - /*if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1) + if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1) { - memory->create( diagnosticCounterPerODE[StepSum], nlocal, "FixRX::diagnosticCounterPerODE"); - memory->create( diagnosticCounterPerODE[FuncSum], nlocal, "FixRX::diagnosticCounterPerODE"); - }*/ + memory->create_kokkos (k_diagnosticCounterPerODEnSteps, diagnosticCounterPerODEnSteps, nlocal, "FixRxKokkos::diagnosticCounterPerODEnSteps"); + memory->create_kokkos (k_diagnosticCounterPerODEnFuncs, diagnosticCounterPerODEnFuncs, nlocal, "FixRxKokkos::diagnosticCounterPerODEnFuncs"); + + d_diagnosticCounterPerODEnSteps = k_diagnosticCounterPerODEnSteps.d_view; + d_diagnosticCounterPerODEnFuncs = k_diagnosticCounterPerODEnFuncs.d_view; + + Kokkos::parallel_for ( nlocal, + LAMMPS_LAMBDA(const int i) + { + d_diagnosticCounterPerODEnSteps(i) = 0; + d_diagnosticCounterPerODEnFuncs(i) = 0; + } + ); + } Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) { @@ -930,12 +941,11 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF { rkf45(nspecies, t_stop, y, rwork, &userData, counter_i); - //if (diagnosticFrequency == 1 && diagnosticCounterPerODE[StepSum] != NULL) - //if (diagnosticCounterPerODE[StepSum] != NULL) - //{ - // diagnosticCounterPerODE[StepSum][i] = counter_i.nSteps; - // diagnosticCounterPerODE[FuncSum][i] = counter_i.nFuncs; - //} + if (diagnosticFrequency == 1) + { + d_diagnosticCounterPerODEnSteps(i) = counter_i.nSteps; + d_diagnosticCounterPerODEnFuncs(i) = counter_i.nFuncs; + } } // Store the solution back in dvector. @@ -975,10 +985,7 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF atomKK->modified ( Host, DVECTOR_MASK ); if (localTempFlag) - { - //delete [] dpdThetaLocal; memory->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal); - } TimerType timer_stop = getTimeStamp(); @@ -997,12 +1004,12 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF error->warning(FLERR, sbuf); } -/* // Compute and report ODE diagnostics, if requested. - if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency != 0){ + if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency != 0) + { // Update the counters. - diagnosticCounter[StepSum] += nSteps; - diagnosticCounter[FuncSum] += nFuncs; + diagnosticCounter[StepSum] += TotalCounters.nSteps; + diagnosticCounter[FuncSum] += TotalCounters.nFuncs; diagnosticCounter[TimeSum] += time_ODE; diagnosticCounter[AtomSum] += nlocal; diagnosticCounter[numDiagnosticCounters-1] ++; @@ -1011,11 +1018,193 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF ((update->ntimestep - update->firststep) % diagnosticFrequency) == 0) || (diagnosticFrequency < 0 && update->ntimestep == update->laststep) ) this->odeDiagnostics(); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::odeDiagnostics(void) +{ + TimerType timer_start = getTimeStamp(); + + // Compute: + // 1) Average # of ODE integrator steps and RHS evaluations per atom globally. + // 2) RMS # of ... + // 3) Average # of ODE steps and RHS evaluations per MPI task. + // 4) RMS # of ODE steps and RHS evaluations per MPI task. + // 5) MAX # of ODE steps and RHS evaluations per MPI task. + // + // ... 1,2 are for ODE control diagnostics. + // ... 3-5 are for load balancing diagnostics. + // + // To do this, we'll need to + // a) Allreduce (sum) the sum of nSteps / nFuncs. Dividing by atom->natoms + // gives the avg # of steps/funcs per atom globally. + // b) Reduce (sum) to root the sum of squares of the differences. + // i) Sum_i (steps_i - avg_steps_global)^2 + // ii) Sum_i (funcs_i - avg_funcs_global)^2 + // iii) (avg_steps_local - avg_steps_global)^2 + // iv) (avg_funcs_local - avg_funcs_global)^2 + + const int numCounters = numDiagnosticCounters-1; + + // # of time-steps for averaging. + const int nTimes = this->diagnosticCounter[numDiagnosticCounters-1]; + + // # of ODE's per time-step (on average). + //const int nODEs = this->diagnosticCounter[AtomSum] / nTimes; + + // Sum up the sums from each task. + double sums[numCounters]; + double my_vals[numCounters]; + double max_per_proc[numCounters]; + double min_per_proc[numCounters]; + + // Compute counters per dpd time-step. + for (int i = 0; i < numCounters; ++i){ + my_vals[i] = this->diagnosticCounter[i] / nTimes; + //printf("my sum[%d] = %f %d\n", i, my_vals[i], comm->me); + } + + MPI_Allreduce (my_vals, sums, numCounters, MPI_DOUBLE, MPI_SUM, world); + + MPI_Reduce (my_vals, max_per_proc, numCounters, MPI_DOUBLE, MPI_MAX, 0, world); + MPI_Reduce (my_vals, min_per_proc, numCounters, MPI_DOUBLE, MPI_MIN, 0, world); + + const double nODEs = sums[numCounters-1]; + + double avg_per_atom[numCounters], avg_per_proc[numCounters]; + + // Averages per-ODE and per-proc per time-step. + for (int i = 0; i < numCounters; ++i){ + avg_per_atom[i] = sums[i] / nODEs; + avg_per_proc[i] = sums[i] / comm->nprocs; + } + + // Sum up the differences from each task. + double sum_sq[2*numCounters]; + double my_sum_sq[2*numCounters]; + for (int i = 0; i < numCounters; ++i){ + double diff_i = my_vals[i] - avg_per_proc[i]; + my_sum_sq[i] = diff_i * diff_i; + } + + double max_per_ODE[numCounters], min_per_ODE[numCounters]; + + // Process the per-ODE RMS of the # of steps/funcs + if (diagnosticFrequency == 1) + { + h_diagnosticCounterPerODEnSteps = k_diagnosticCounterPerODEnSteps.h_view; + h_diagnosticCounterPerODEnFuncs = k_diagnosticCounterPerODEnFuncs.h_view; + + Kokkos::deep_copy( h_diagnosticCounterPerODEnSteps, d_diagnosticCounterPerODEnSteps ); + Kokkos::deep_copy( h_diagnosticCounterPerODEnFuncs, d_diagnosticCounterPerODEnFuncs ); + + double my_max[numCounters], my_min[numCounters]; + + const int nlocal = atom->nlocal; + HAT::t_int_1d h_mask = atomKK->k_mask.h_view; + + for (int i = 0; i < numCounters; ++i) + { + my_sum_sq[i+numCounters] = 0; + my_max[i] = 0; + my_min[i] = DBL_MAX; + } + + for (int j = 0; j < nlocal; ++j) + if (h_mask(j) & groupbit) + { + int nSteps = h_diagnosticCounterPerODEnSteps(j); + double diff_nSteps = double( nSteps ) - avg_per_atom[StepSum]; + my_sum_sq[StepSum+numCounters] += diff_nSteps*diff_nSteps; + my_max[StepSum] = std::max( my_max[StepSum], (double)nSteps ); + my_min[StepSum] = std::min( my_min[StepSum], (double)nSteps ); + + int nFuncs = h_diagnosticCounterPerODEnFuncs(j); + double diff_nFuncs = double( nFuncs ) - avg_per_atom[FuncSum]; + my_sum_sq[FuncSum+numCounters] += diff_nFuncs*diff_nFuncs; + + my_max[FuncSum] = std::max( my_max[FuncSum], (double)nFuncs ); + my_min[FuncSum] = std::min( my_min[FuncSum], (double)nFuncs ); + } + + memory->destroy_kokkos( k_diagnosticCounterPerODEnSteps, diagnosticCounterPerODEnSteps ); + memory->destroy_kokkos( k_diagnosticCounterPerODEnFuncs, diagnosticCounterPerODEnFuncs ); + + MPI_Reduce (my_sum_sq, sum_sq, 2*numCounters, MPI_DOUBLE, MPI_SUM, 0, world); + + MPI_Reduce (my_max, max_per_ODE, numCounters, MPI_DOUBLE, MPI_MAX, 0, world); + MPI_Reduce (my_min, min_per_ODE, numCounters, MPI_DOUBLE, MPI_MIN, 0, world); + } + else + MPI_Reduce (my_sum_sq, sum_sq, numCounters, MPI_DOUBLE, MPI_SUM, 0, world); + + TimerType timer_stop = getTimeStamp(); + double time_local = getElapsedTime( timer_start, timer_stop ); + + if (comm->me == 0){ + char smesg[128]; + +#define print_mesg(smesg) {\ + if (screen) fprintf(screen,"%s\n", smesg); \ + if (logfile) fprintf(logfile,"%s\n", smesg); } + + sprintf(smesg, "FixRX::ODE Diagnostics: # of iters |# of rhs evals| run-time (sec) | # atoms"); + print_mesg(smesg); + + sprintf(smesg, " AVG per ODE : %-12.5g | %-12.5g | %-12.5g", avg_per_atom[0], avg_per_atom[1], avg_per_atom[2]); + print_mesg(smesg); + + // only valid for single time-step! + if (diagnosticFrequency == 1){ + double rms_per_ODE[numCounters]; + for (int i = 0; i < numCounters; ++i) + rms_per_ODE[i] = sqrt( sum_sq[i+numCounters] / nODEs ); + + sprintf(smesg, " RMS per ODE : %-12.5g | %-12.5g ", rms_per_ODE[0], rms_per_ODE[1]); + print_mesg(smesg); + + sprintf(smesg, " MAX per ODE : %-12.5g | %-12.5g ", max_per_ODE[0], max_per_ODE[1]); + print_mesg(smesg); + + sprintf(smesg, " MIN per ODE : %-12.5g | %-12.5g ", min_per_ODE[0], min_per_ODE[1]); + print_mesg(smesg); + } + + sprintf(smesg, " AVG per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", avg_per_proc[StepSum], avg_per_proc[FuncSum], avg_per_proc[TimeSum], avg_per_proc[AtomSum]); + print_mesg(smesg); + + if (comm->nprocs > 1){ + double rms_per_proc[numCounters]; + for (int i = 0; i < numCounters; ++i) + rms_per_proc[i] = sqrt( sum_sq[i] / comm->nprocs ); + + sprintf(smesg, " RMS per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", rms_per_proc[0], rms_per_proc[1], rms_per_proc[2], rms_per_proc[AtomSum]); + print_mesg(smesg); + + sprintf(smesg, " MAX per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", max_per_proc[0], max_per_proc[1], max_per_proc[2], max_per_proc[AtomSum]); + print_mesg(smesg); + + sprintf(smesg, " MIN per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", min_per_proc[0], min_per_proc[1], min_per_proc[2], min_per_proc[AtomSum]); + print_mesg(smesg); + } + + sprintf(smesg, " AVG'd over %d time-steps", nTimes); + print_mesg(smesg); + sprintf(smesg, " AVG'ing took %g sec", time_local); + print_mesg(smesg); + +#undef print_mesg + + } + + // Reset the counters. + for (int i = 0; i < numDiagnosticCounters; ++i) + diagnosticCounter[i] = 0; - for (int i = 0; i < numDiagnosticCounters; ++i) - if (diagnosticCounterPerODE[i]) - memory->destroy( diagnosticCounterPerODE[i] ); - } */ + return; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 36b05cb210..4a11ac9fb9 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -97,6 +97,19 @@ class FixRxKokkos : public FixRX { const double hmin, const double hmax, double& h0, double y[], double rwk[], void *v_params) const; + //!< ODE Solver diagnostics. + void odeDiagnostics(void); + + //!< Special counters per-ode. + int *diagnosticCounterPerODEnSteps; + int *diagnosticCounterPerODEnFuncs; + DAT::tdual_int_1d k_diagnosticCounterPerODEnSteps; + DAT::tdual_int_1d k_diagnosticCounterPerODEnFuncs; + typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnSteps; + typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnFuncs; + typename HAT::t_int_1d h_diagnosticCounterPerODEnSteps; + typename HAT::t_int_1d h_diagnosticCounterPerODEnFuncs; + template struct KineticsType { -- GitLab From 4ac7a5d1f2e6132595c8999090e7b4159aa6971a Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sun, 12 Feb 2017 21:21:11 -0500 Subject: [PATCH 118/337] Added Kokkos-like array datatype into RK4 and RHS in FixRXKokkos. - Created an Array class that provides stride access for operator[] w/o needing Kokkos views. This was designed to avoid the performance issues encountered with Views and sub-views throughout the RHS and ODE solver functions. --- src/KOKKOS/fix_rx_kokkos.cpp | 520 ++++++++++++++++++++++++++++++++++- src/KOKKOS/fix_rx_kokkos.h | 52 +++- 2 files changed, 570 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 2a3fc7547a..a6da0306bb 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -202,6 +202,373 @@ void FixRxKokkos::rk4(const double t_stop, double *y, double *rwork, /* ---------------------------------------------------------------------- */ +template + template +void FixRxKokkos::k_rk4(const double t_stop, double *y, double *rwork, UserDataType& userData) const +{ + double *k1 = rwork; + double *k2 = k1 + nspecies; + double *k3 = k2 + nspecies; + double *k4 = k3 + nspecies; + double *yp = k4 + nspecies; + + const int numSteps = minSteps; + + const double h = t_stop / double(numSteps); + + // Run the requested steps with h. + for (int step = 0; step < numSteps; step++) + { + // k1 + k_rhs(0.0,y,k1, userData); + + // k2 + for (int ispecies = 0; ispecies < nspecies; ispecies++) + yp[ispecies] = y[ispecies] + 0.5*h*k1[ispecies]; + + k_rhs(0.0,yp,k2, userData); + + // k3 + for (int ispecies = 0; ispecies < nspecies; ispecies++) + yp[ispecies] = y[ispecies] + 0.5*h*k2[ispecies]; + + k_rhs(0.0,yp,k3, userData); + + // k4 + for (int ispecies = 0; ispecies < nspecies; ispecies++) + yp[ispecies] = y[ispecies] + h*k3[ispecies]; + + k_rhs(0.0,yp,k4, userData); + + for (int ispecies = 0; ispecies < nspecies; ispecies++) + y[ispecies] += h*(k1[ispecies]/6.0 + k2[ispecies]/3.0 + k3[ispecies]/3.0 + k4[ispecies]/6.0); + + } // end for (int step... + +} + +/* ---------------------------------------------------------------------- */ + +// f1 = dt*f(t,x) +// f2 = dt*f(t+ c20*dt,x + c21*f1) +// f3 = dt*f(t+ c30*dt,x + c31*f1 + c32*f2) +// f4 = dt*f(t+ c40*dt,x + c41*f1 + c42*f2 + c43*f3) +// f5 = dt*f(t+dt,x + c51*f1 + c52*f2 + c53*f3 + c54*f4) +// f6 = dt*f(t+ c60*dt,x + c61*f1 + c62*f2 + c63*f3 + c64*f4 + c65*f5) +// +// fifth-order runge-kutta integration +// x5 = x + b1*f1 + b3*f3 + b4*f4 + b5*f5 + b6*f6 +// fourth-order runge-kutta integration +// x = x + a1*f1 + a3*f3 + a4*f4 + a5*f5 + +template + template +void FixRxKokkos::k_rkf45_step (const int neq, const double h, double y[], double y_out[], double rwk[], UserDataType& userData) const +{ + const double c21=0.25; + const double c31=0.09375; + const double c32=0.28125; + const double c41=0.87938097405553; + const double c42=-3.2771961766045; + const double c43=3.3208921256258; + const double c51=2.0324074074074; + const double c52=-8.0; + const double c53=7.1734892787524; + const double c54=-0.20589668615984; + const double c61=-0.2962962962963; + const double c62=2.0; + const double c63=-1.3816764132554; + const double c64=0.45297270955166; + const double c65=-0.275; + const double a1=0.11574074074074; + const double a3=0.54892787524366; + const double a4=0.5353313840156; + const double a5=-0.2; + const double b1=0.11851851851852; + const double b3=0.51898635477583; + const double b4=0.50613149034201; + const double b5=-0.18; + const double b6=0.036363636363636; + + // local dependent variables (5 total) + double* f1 = &rwk[ 0]; + double* f2 = &rwk[ neq]; + double* f3 = &rwk[2*neq]; + double* f4 = &rwk[3*neq]; + double* f5 = &rwk[4*neq]; + double* f6 = &rwk[5*neq]; + + // scratch for the intermediate solution. + //double* ytmp = &rwk[6*neq]; + double* ytmp = y_out; + + // 1) + k_rhs (0.0, y, f1, userData); + + for (int k = 0; k < neq; k++){ + f1[k] *= h; + ytmp[k] = y[k] + c21 * f1[k]; + } + + // 2) + k_rhs(0.0, ytmp, f2, userData); + + for (int k = 0; k < neq; k++){ + f2[k] *= h; + ytmp[k] = y[k] + c31 * f1[k] + c32 * f2[k]; + } + + // 3) + k_rhs(0.0, ytmp, f3, userData); + + for (int k = 0; k < neq; k++) { + f3[k] *= h; + ytmp[k] = y[k] + c41 * f1[k] + c42 * f2[k] + c43 * f3[k]; + } + + // 4) + k_rhs(0.0, ytmp, f4, userData); + + for (int k = 0; k < neq; k++) { + f4[k] *= h; + ytmp[k] = y[k] + c51 * f1[k] + c52 * f2[k] + c53 * f3[k] + c54 * f4[k]; + } + + // 5) + k_rhs(0.0, ytmp, f5, userData); + + for (int k = 0; k < neq; k++) { + f5[k] *= h; + ytmp[k] = y[k] + c61*f1[k] + c62*f2[k] + c63*f3[k] + c64*f4[k] + c65*f5[k]; + } + + // 6) + k_rhs(0.0, ytmp, f6, userData); + + for (int k = 0; k < neq; k++) + { + //const double f6 = h * ydot[k]; + f6[k] *= h; + + // 5th-order solution. + const double r5 = b1*f1[k] + b3*f3[k] + b4*f4[k] + b5*f5[k] + b6*f6[k]; + + // 4th-order solution. + const double r4 = a1*f1[k] + a3*f3[k] + a4*f4[k] + a5*f5[k]; + + // Truncation error: difference between 4th and 5th-order solutions. + rwk[k] = fabs(r5 - r4); + + // Update solution. + //y_out[k] = y[k] + r5; // Local extrapolation + y_out[k] = y[k] + r4; + } + + return; +} + +template + template +int FixRxKokkos::k_rkf45_h0 + (const int neq, const double t, const double t_stop, + const double hmin, const double hmax, + double& h0, double y[], double rwk[], UserDataType& userData) const +{ + // Set lower and upper bounds on h0, and take geometric mean as first trial value. + // Exit with this value if the bounds cross each other. + + // Adjust upper bound based on ydot ... + double hg = sqrt(hmin*hmax); + + //if (hmax < hmin) + //{ + // h0 = hg; + // return; + //} + + // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1 + + double *ydot = rwk; + double *y1 = ydot + neq; + double *ydot1 = y1 + neq; + + const int max_iters = 10; + bool hnew_is_ok = false; + double hnew = hg; + int iter = 0; + + // compute ydot at t=t0 + k_rhs (t, y, ydot, userData); + + while(1) + { + // Estimate y'' with finite-difference ... + + for (int k = 0; k < neq; k++) + y1[k] = y[k] + hg * ydot[k]; + + // compute y' at t1 + k_rhs (t + hg, y1, ydot1, userData); + + // Compute WRMS norm of y'' + double yddnrm = 0.0; + for (int k = 0; k < neq; k++){ + double ydd = (ydot1[k] - ydot[k]) / hg; + double wterr = ydd / (relTol * fabs( y[k] ) + absTol); + yddnrm += wterr * wterr; + } + + yddnrm = sqrt( yddnrm / double(neq) ); + + //std::cout << "iter " << _iter << " hg " << hg << " y'' " << yddnrm << std::endl; + //std::cout << "ydot " << ydot[neq-1] << std::endl; + + // should we accept this? + if (hnew_is_ok || iter == max_iters){ + hnew = hg; + if (iter == max_iters) + fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); + break; + } + + // Get the new value of h ... + hnew = (yddnrm*hmax*hmax > 2.0) ? sqrt(2.0 / yddnrm) : sqrt(hg * hmax); + + // test the stopping conditions. + double hrat = hnew / hg; + + // Accept this value ... the bias factor should bring it within range. + if ( (hrat > 0.5) && (hrat < 2.0) ) + hnew_is_ok = true; + + // If y'' is still bad after a few iterations, just accept h and give up. + if ( (iter > 1) && hrat > 2.0 ) { + hnew = hg; + hnew_is_ok = true; + } + + //printf("iter=%d, yddnrw=%e, hnew=%e, hmin=%e, hmax=%e\n", iter, yddnrm, hnew, hmin, hmax); + + hg = hnew; + iter ++; + } + + // bound and bias estimate + h0 = hnew * 0.5; + h0 = fmax(h0, hmin); + h0 = fmin(h0, hmax); + //printf("h0=%e, hmin=%e, hmax=%e\n", h0, hmin, hmax); + + return (iter + 1); +} + +template + template +void FixRxKokkos::k_rkf45(const int neq, const double t_stop, double *y, double *rwork, UserDataType& userData, CounterType& counter) const +{ + // Rounding coefficient. + const double uround = DBL_EPSILON; + + // Adaption limit (shrink or grow) + const double adaption_limit = 4.0; + + // Safety factor on the adaption. very specific but not necessary .. 0.9 is common. + const double hsafe = 0.840896415; + + // Time rounding factor. + const double tround = t_stop * uround; + + // Counters for diagnostics. + int nst = 0; // # of steps (accepted) + int nit = 0; // # of iterations total + int nfe = 0; // # of RHS evaluations + + // Min/Max step-size limits. + const double h_min = 100.0 * tround; + const double h_max = (minSteps > 0) ? t_stop / double(minSteps) : t_stop; + + // Set the initial step-size. 0 forces an internal estimate ... stable Euler step size. + double h = (minSteps > 0) ? t_stop / double(minSteps) : 0.0; + + double t = 0.0; + + if (h < h_min){ + //fprintf(stderr,"hin not implemented yet\n"); + //exit(-1); + nfe = k_rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, rwork, userData); + } + + //printf("t= %e t_stop= %e h= %e\n", t, t_stop, h); + + // Integrate until we reach the end time. + while (fabs(t - t_stop) > tround){ + double *yout = rwork; + double *eout = yout + neq; + + // Take a trial step. + k_rkf45_step (neq, h, y, yout, eout, userData); + + // Estimate the solution error. + // ... weighted 2-norm of the error. + double err2 = 0.0; + for (int k = 0; k < neq; k++){ + const double wterr = eout[k] / (relTol * fabs( y[k] ) + absTol); + err2 += wterr * wterr; + } + + double err = fmax( uround, sqrt( err2 / double(nspecies) )); + + // Accept the solution? + if (err <= 1.0 || h <= h_min){ + t += h; + nst++; + + for (int k = 0; k < neq; k++) + y[k] = yout[k]; + } + + // Adjust h for the next step. + double hfac = hsafe * sqrt( sqrt( 1.0 / err ) ); + + // Limit the adaption. + hfac = fmax( hfac, 1.0 / adaption_limit ); + hfac = fmin( hfac, adaption_limit ); + + // Apply the adaption factor... + h *= hfac; + + // Limit h. + h = fmin( h, h_max ); + h = fmax( h, h_min ); + + // Stretch h if we're within 5% ... and we didn't just fail. + if (err <= 1.0 && (t + 1.05*h) > t_stop) + h = t_stop - t; + + // And don't overshoot the end. + if (t + h > t_stop) + h = t_stop - t; + + nit++; + nfe += 6; + + if (maxIters && nit > maxIters){ + //fprintf(stderr,"atom[%d] took too many iterations in rkf45 %d %e %e\n", id, nit, t, t_stop); + counter.nFails ++; + break; + // We should set an error here so that the solution is not used! + } + + } // end while + + counter.nSteps += nst; + counter.nIters += nit; + counter.nFuncs += nfe; + + //printf("id= %d nst= %d nit= %d\n", id, nst, nit); +} +/* ---------------------------------------------------------------------- */ + // f1 = dt*f(t,x) // f2 = dt*f(t+ c20*dt,x + c21*f1) // f3 = dt*f(t+ c30*dt,x + c31*f1 + c32*f2) @@ -664,6 +1031,152 @@ int FixRxKokkos::rhs_sparse(double t, const double *y, double *dydt, /* ---------------------------------------------------------------------- */ +template + template +int FixRxKokkos::k_rhs(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const +{ + //StridedArrayType _y( const_cast( y ) ), _dydt( dydt ); + + // Use the sparse format instead. + if (useSparseKinetics) + return this->k_rhs_sparse( t, y, dydt, userData); + else + return this->k_rhs_dense ( t, y, dydt, userData); +} + +/* ---------------------------------------------------------------------- */ + +template + template +int FixRxKokkos::k_rhs_dense(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const +{ + #define rxnRateLaw (userData.rxnRateLaw) + #define kFor (userData.kFor ) + + //const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + //const int nspecies = atom->nspecies_dpd; + + for(int ispecies=0; ispecies + template +int FixRxKokkos::k_rhs_sparse(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const +{ + #define kFor (userData.kFor) + #define kRev (NULL) + #define rxnRateLaw (userData.rxnRateLaw) + #define conc (dydt) + #define maxReactants (this->sparseKinetics_maxReactants) + #define maxSpecies (this->sparseKinetics_maxSpecies) + #define nuk (this->d_kineticsData.nuk) + #define nu (this->d_kineticsData.nu) + #define inu (this->d_kineticsData.inu) + #define isIntegral(idx) ( SparseKinetics_enableIntegralReactions \ + && this->d_kineticsData.isIntegral(idx) ) + + for (int k = 0; k < nspecies; ++k) + conc[k] = y[k] / VDPD; + + // Construct the reaction rate laws + for (int i = 0; i < nreactions; ++i) + { + double rxnRateLawForward; + if (isIntegral(i)){ + rxnRateLawForward = kFor[i] * powint( conc[ nuk(i,0) ], inu(i,0) ); + for (int kk = 1; kk < maxReactants; ++kk){ + const int k = nuk(i,kk); + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + rxnRateLawForward *= powint( conc[k], inu(i,kk) ); + } + } else { + rxnRateLawForward = kFor[i] * pow( conc[ nuk(i,0) ], nu(i,0) ); + for (int kk = 1; kk < maxReactants; ++kk){ + const int k = nuk(i,kk); + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + rxnRateLawForward *= pow( conc[k], nu(i,kk) ); + } + } + + rxnRateLaw[i] = rxnRateLawForward; + } + + // Construct the reaction rates for each species from the + // Stoichiometric matrix and ROP vector. + for (int k = 0; k < nspecies; ++k) + dydt[k] = 0.0; + + for (int i = 0; i < nreactions; ++i){ + // Reactants ... + dydt[ nuk(i,0) ] -= nu(i,0) * rxnRateLaw[i]; + for (int kk = 1; kk < maxReactants; ++kk){ + const int k = nuk(i,kk); + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + dydt[k] -= nu(i,kk) * rxnRateLaw[i]; + } + + // Products ... + dydt[ nuk(i,maxReactants) ] += nu(i,maxReactants) * rxnRateLaw[i]; + for (int kk = maxReactants+1; kk < maxSpecies; ++kk){ + const int k = nuk(i,kk); + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + dydt[k] += nu(i,kk) * rxnRateLaw[i]; + } + } + + // Add in the volume factor to convert to the proper units. + for (int k = 0; k < nspecies; ++k) + dydt[k] *= VDPD; + + #undef kFor + #undef kRev + #undef rxnRateLaw + #undef conc + #undef maxReactants + #undef maxSpecies + #undef nuk + #undef nu + #undef inu + #undef isIntegral + //#undef invalidIndex + + return 0; +} + +/* ---------------------------------------------------------------------- */ + /*template template KOKKOS_INLINE_FUNCTION @@ -907,6 +1420,10 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF userData.kFor = new double[nreactions]; userData.rxnRateLaw = new double[nreactions]; + UserRHSDataKokkos<1> userDataKokkos; + userDataKokkos.kFor.m_data = userData.kFor; + userDataKokkos.rxnRateLaw.m_data = userData.rxnRateLaw; + CounterType counter_i; const double theta = (localTempFlag) ? d_dpdThetaLocal(i) : d_dpdTheta(i); @@ -935,7 +1452,8 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF // Solver the ODE system. if (odeIntegrationFlag == ODE_LAMMPS_RK4) { - rk4(t_stop, y, rwork, &userData); + //rk4(t_stop, y, rwork, &userData); + k_rk4(t_stop, y, rwork, userDataKokkos); } else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) { diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 4a11ac9fb9..e36d606525 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -76,12 +76,43 @@ class FixRxKokkos : public FixRX { PairDPDfdtEnergyKokkos* pairDPDEKK; double VDPD; + template + struct StridedArrayType + { + typedef T value_type; + enum { Stride = stride }; + + value_type *m_data; + + StridedArrayType() : m_data(NULL) {} + StridedArrayType(value_type *ptr) : m_data(ptr) {} + + inline value_type& operator()(const int idx) { return m_data[Stride*idx]; } + inline const value_type& operator()(const int idx) const { return m_data[Stride*idx]; } + inline value_type& operator[](const int idx) { return m_data[Stride*idx]; } + inline const value_type& operator[](const int idx) const { return m_data[Stride*idx]; } + }; + + template + struct UserRHSDataKokkos + { + StridedArrayType kFor; + StridedArrayType rxnRateLaw; + }; + void solve_reactions(const int vflag, const bool isPreForce = true); - int rhs(double, const double *, double *, void *) const; + int rhs (double, const double *, double *, void *) const; int rhs_dense (double, const double *, double *, void *) const; int rhs_sparse(double, const double *, double *, void *) const; + template + int k_rhs (double, const VectorType&, VectorType&, UserDataType& ) const; + template + int k_rhs_dense (double, const VectorType&, VectorType&, UserDataType& ) const; + template + int k_rhs_sparse(double, const VectorType&, VectorType&, UserDataType& ) const; + //!< Classic Runge-Kutta 4th-order stepper. void rk4(const double t_stop, double *y, double *rwork, void *v_params) const; @@ -97,6 +128,25 @@ class FixRxKokkos : public FixRX { const double hmin, const double hmax, double& h0, double y[], double rwk[], void *v_params) const; + //!< Classic Runge-Kutta 4th-order stepper. + template + void k_rk4(const double t_stop, double *y, double *rwork, UserDataType& userData) const; + + //!< Runge-Kutta-Fehlberg ODE Solver. + template + void k_rkf45(const int neq, const double t_stop, double *y, double *rwork, UserDataType& userData, CounterType& counter) const; + + //!< Runge-Kutta-Fehlberg ODE stepper function. + template + void k_rkf45_step (const int neq, const double h, double y[], double y_out[], + double rwk[], UserDataType& userData) const; + + //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver. + template + int k_rkf45_h0 (const int neq, const double t, const double t_stop, + const double hmin, const double hmax, + double& h0, double y[], double rwk[], UserDataType& userData) const; + //!< ODE Solver diagnostics. void odeDiagnostics(void); -- GitLab From 2f32c1a9af6f8a8bb39c69f051552263dc313572 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sun, 12 Feb 2017 22:48:02 -0500 Subject: [PATCH 119/337] Switched to using Kokkos device data for ODE scratch data. - Finished porting all scratch arrays to using the StridedArrayType template. - Created a single, large Kokkos device array and using that for all scratch data passed into the StridedArrayType objects. --- src/KOKKOS/fix_rx_kokkos.cpp | 101 ++++++++++++++++++++--------------- src/KOKKOS/fix_rx_kokkos.h | 18 +++---- 2 files changed, 67 insertions(+), 52 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index a6da0306bb..09a122a108 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -203,14 +203,14 @@ void FixRxKokkos::rk4(const double t_stop, double *y, double *rwork, /* ---------------------------------------------------------------------- */ template - template -void FixRxKokkos::k_rk4(const double t_stop, double *y, double *rwork, UserDataType& userData) const + template +void FixRxKokkos::k_rk4(const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData) const { - double *k1 = rwork; - double *k2 = k1 + nspecies; - double *k3 = k2 + nspecies; - double *k4 = k3 + nspecies; - double *yp = k4 + nspecies; + VectorType k1( rwork ); + VectorType k2( &k1[nspecies] ); + VectorType k3( &k2[nspecies] ); + VectorType k4( &k3[nspecies] ); + VectorType yp( &k4[nspecies] ); const int numSteps = minSteps; @@ -262,8 +262,8 @@ void FixRxKokkos::k_rk4(const double t_stop, double *y, double *rwor // x = x + a1*f1 + a3*f3 + a4*f4 + a5*f5 template - template -void FixRxKokkos::k_rkf45_step (const int neq, const double h, double y[], double y_out[], double rwk[], UserDataType& userData) const + template +void FixRxKokkos::k_rkf45_step (const int neq, const double h, VectorType& y, VectorType& y_out, VectorType& rwk, UserDataType& userData) const { const double c21=0.25; const double c31=0.09375; @@ -291,16 +291,15 @@ void FixRxKokkos::k_rkf45_step (const int neq, const double h, doubl const double b6=0.036363636363636; // local dependent variables (5 total) - double* f1 = &rwk[ 0]; - double* f2 = &rwk[ neq]; - double* f3 = &rwk[2*neq]; - double* f4 = &rwk[3*neq]; - double* f5 = &rwk[4*neq]; - double* f6 = &rwk[5*neq]; + VectorType& f1 = rwk; + VectorType f2( &rwk[ neq] ); + VectorType f3( &rwk[2*neq] ); + VectorType f4( &rwk[3*neq] ); + VectorType f5( &rwk[4*neq] ); + VectorType f6( &rwk[5*neq] ); // scratch for the intermediate solution. - //double* ytmp = &rwk[6*neq]; - double* ytmp = y_out; + VectorType& ytmp = y_out; // 1) k_rhs (0.0, y, f1, userData); @@ -368,11 +367,11 @@ void FixRxKokkos::k_rkf45_step (const int neq, const double h, doubl } template - template + template int FixRxKokkos::k_rkf45_h0 (const int neq, const double t, const double t_stop, const double hmin, const double hmax, - double& h0, double y[], double rwk[], UserDataType& userData) const + double& h0, VectorType& y, VectorType& rwk, UserDataType& userData) const { // Set lower and upper bounds on h0, and take geometric mean as first trial value. // Exit with this value if the bounds cross each other. @@ -388,9 +387,9 @@ int FixRxKokkos::k_rkf45_h0 // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1 - double *ydot = rwk; - double *y1 = ydot + neq; - double *ydot1 = y1 + neq; + VectorType& ydot = rwk; + VectorType y1 ( &ydot[ neq] ); + VectorType ydot1 ( &ydot[2*neq] ); const int max_iters = 10; bool hnew_is_ok = false; @@ -463,8 +462,8 @@ int FixRxKokkos::k_rkf45_h0 } template - template -void FixRxKokkos::k_rkf45(const int neq, const double t_stop, double *y, double *rwork, UserDataType& userData, CounterType& counter) const + template +void FixRxKokkos::k_rkf45(const int neq, const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData, CounterType& counter) const { // Rounding coefficient. const double uround = DBL_EPSILON; @@ -501,9 +500,10 @@ void FixRxKokkos::k_rkf45(const int neq, const double t_stop, double //printf("t= %e t_stop= %e h= %e\n", t, t_stop, h); // Integrate until we reach the end time. - while (fabs(t - t_stop) > tround){ - double *yout = rwork; - double *eout = yout + neq; + while (fabs(t - t_stop) > tround) + { + VectorType& yout = rwork; + VectorType eout ( &yout[neq] ); // Take a trial step. k_rkf45_step (neq, h, y, yout, eout, userData); @@ -1035,8 +1035,6 @@ template template int FixRxKokkos::k_rhs(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const { - //StridedArrayType _y( const_cast( y ) ), _dydt( dydt ); - // Use the sparse format instead. if (useSparseKinetics) return this->k_rhs_sparse( t, y, dydt, userData); @@ -1409,20 +1407,36 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF ); } + // Create scratch array space. + const size_t scratchSpaceSize = (8*nspecies + 2*nreactions); + //double *scratchSpace = new double[ scratchSpaceSize * nlocal ]; + + typename ArrayTypes::t_double_1d d_scratchSpace("d_scratchSpace", scratchSpaceSize * nlocal); + Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) { if (d_mask(i) & groupbit) { - double *y = new double[8*nspecies]; - double *rwork = y + nspecies; + //double *y = new double[8*nspecies]; + //double *rwork = y + nspecies; + + //StridedArrayType _y( y ); + //StridedArrayType _rwork( rwork ); - UserRHSData userData; - userData.kFor = new double[nreactions]; - userData.rxnRateLaw = new double[nreactions]; + StridedArrayType y( d_scratchSpace.ptr_on_device() + scratchSpaceSize * i ); + StridedArrayType rwork( &y[nspecies] ); - UserRHSDataKokkos<1> userDataKokkos; - userDataKokkos.kFor.m_data = userData.kFor; - userDataKokkos.rxnRateLaw.m_data = userData.rxnRateLaw; + //UserRHSData userData; + //userData.kFor = new double[nreactions]; + //userData.rxnRateLaw = new double[nreactions]; + + //UserRHSDataKokkos<1> userDataKokkos; + //userDataKokkos.kFor.m_data = userData.kFor; + //userDataKokkos.rxnRateLaw.m_data = userData.rxnRateLaw; + + UserRHSDataKokkos<1> userData; + userData.kFor.m_data = &( rwork[7*nspecies] ); + userData.rxnRateLaw.m_data = &( userData.kFor[ nreactions ] ); CounterType counter_i; @@ -1452,12 +1466,11 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF // Solver the ODE system. if (odeIntegrationFlag == ODE_LAMMPS_RK4) { - //rk4(t_stop, y, rwork, &userData); - k_rk4(t_stop, y, rwork, userDataKokkos); + k_rk4(t_stop, y, rwork, userData); } else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) { - rkf45(nspecies, t_stop, y, rwork, &userData, counter_i); + k_rkf45(nspecies, t_stop, y, rwork, userData, counter_i); if (diagnosticFrequency == 1) { @@ -1477,9 +1490,9 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF d_dvector(ispecies,i) = y[ispecies]; } - delete [] y; - delete [] userData.kFor; - delete [] userData.rxnRateLaw; + //delete [] y; + //delete [] userData.kFor; + //delete [] userData.rxnRateLaw; // Update the iteration statistics counter. Is this unique for each iteration? counter += counter_i; @@ -1490,6 +1503,8 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF , TotalCounters // reduction value for all iterations. ); + //delete [] scratchSpace; + TimerType timer_ODE = getTimeStamp(); // Signal that dvector has been modified on this execution space. diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index e36d606525..9ac944c6a5 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -129,23 +129,23 @@ class FixRxKokkos : public FixRX { double& h0, double y[], double rwk[], void *v_params) const; //!< Classic Runge-Kutta 4th-order stepper. - template - void k_rk4(const double t_stop, double *y, double *rwork, UserDataType& userData) const; + template + void k_rk4(const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData) const; //!< Runge-Kutta-Fehlberg ODE Solver. - template - void k_rkf45(const int neq, const double t_stop, double *y, double *rwork, UserDataType& userData, CounterType& counter) const; + template + void k_rkf45(const int neq, const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData, CounterType& counter) const; //!< Runge-Kutta-Fehlberg ODE stepper function. - template - void k_rkf45_step (const int neq, const double h, double y[], double y_out[], - double rwk[], UserDataType& userData) const; + template + void k_rkf45_step (const int neq, const double h, VectorType& y, VectorType& y_out, + VectorType& rwk, UserDataType& userData) const; //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver. - template + template int k_rkf45_h0 (const int neq, const double t, const double t_stop, const double hmin, const double hmax, - double& h0, double y[], double rwk[], UserDataType& userData) const; + double& h0, VectorType& y, VectorType& rwk, UserDataType& userData) const; //!< ODE Solver diagnostics. void odeDiagnostics(void); -- GitLab From 4e9c8f496235016a5277a43e22f7bca5b85b4f10 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Mon, 13 Feb 2017 10:48:30 -0500 Subject: [PATCH 120/337] Update FixRXKokkos for Cuda build. Added inline and other KOKKOS macros. - Updated the function prototypes to include the necessary KOKKOS macros for __host__ and __device__ functions and inlined functions. - Changed several View definitions to match the disjoint memory spaces that only come up with Cuda builds. --- src/KOKKOS/fix_rx_kokkos.cpp | 31 +++++++++++++++++++++++++------ src/KOKKOS/fix_rx_kokkos.h | 35 +++++++++++++++++++++++++---------- 2 files changed, 50 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 09a122a108..71897157f3 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -25,13 +25,13 @@ #include "neigh_list_kokkos.h" #include "neigh_request.h" #include "error.h" -#include "math_special.h" +#include "math_special_kokkos.h" #include // DBL_EPSILON using namespace LAMMPS_NS; using namespace FixConst; -using namespace MathSpecial; +using namespace MathSpecialKokkos; #ifdef DBL_EPSILON #define MY_EPSILON (10.0*DBL_EPSILON) @@ -425,8 +425,8 @@ int FixRxKokkos::k_rkf45_h0 // should we accept this? if (hnew_is_ok || iter == max_iters){ hnew = hg; - if (iter == max_iters) - fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); + //if (iter == max_iters) + // fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); break; } @@ -1407,6 +1407,14 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF ); } + // Error flag for any failures. + DAT::tdual_int_scalar k_error_flag("pair:error_flag"); + + // Initialize and sync the device flag. + k_error_flag.h_view() = 0; + k_error_flag.template modify(); + k_error_flag.template sync(); + // Create scratch array space. const size_t scratchSpaceSize = (8*nspecies + 2*nreactions); //double *scratchSpace = new double[ scratchSpaceSize * nlocal ]; @@ -1483,7 +1491,11 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF for (int ispecies = 0; ispecies < nspecies; ispecies++) { if (y[ispecies] < -MY_EPSILON) - error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + { + //error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + k_error_flag.d_view() = 2; + // This should be an atomic update. + } else if (y[ispecies] < MY_EPSILON) y[ispecies] = 0.0; @@ -1507,6 +1519,12 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF TimerType timer_ODE = getTimeStamp(); + // Check the error flag for any failures. + k_error_flag.template modify(); + k_error_flag.template sync(); + if (k_error_flag.h_view() == 2) + error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + // Signal that dvector has been modified on this execution space. atomKK->modified( execution_space, DVECTOR_MASK ); @@ -1815,7 +1833,8 @@ void FixRxKokkos::computeLocalTemperature() { // Create an atomic view of sumWeights and dpdThetaLocal. Only needed // for Half/thread scenarios. - typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType; + //typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType; + typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, typename DAT::t_efloat_1d::device_type, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType; AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal; AtomicViewType a_sumWeights = d_sumWeights; diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 9ac944c6a5..c18ce6f151 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -49,6 +49,7 @@ class FixRxKokkos : public FixRX { { int nSteps, nIters, nFuncs, nFails; + KOKKOS_INLINE_FUNCTION CounterType() : nSteps(0), nIters(0), nFuncs(0), nFails(0) {}; KOKKOS_INLINE_FUNCTION @@ -72,7 +73,7 @@ class FixRxKokkos : public FixRX { } }; - protected: + //protected: PairDPDfdtEnergyKokkos* pairDPDEKK; double VDPD; @@ -84,13 +85,15 @@ class FixRxKokkos : public FixRX { value_type *m_data; + KOKKOS_INLINE_FUNCTION StridedArrayType() : m_data(NULL) {} + KOKKOS_INLINE_FUNCTION StridedArrayType(value_type *ptr) : m_data(ptr) {} - inline value_type& operator()(const int idx) { return m_data[Stride*idx]; } - inline const value_type& operator()(const int idx) const { return m_data[Stride*idx]; } - inline value_type& operator[](const int idx) { return m_data[Stride*idx]; } - inline const value_type& operator[](const int idx) const { return m_data[Stride*idx]; } + KOKKOS_INLINE_FUNCTION value_type& operator()(const int idx) { return m_data[Stride*idx]; } + KOKKOS_INLINE_FUNCTION const value_type& operator()(const int idx) const { return m_data[Stride*idx]; } + KOKKOS_INLINE_FUNCTION value_type& operator[](const int idx) { return m_data[Stride*idx]; } + KOKKOS_INLINE_FUNCTION const value_type& operator[](const int idx) const { return m_data[Stride*idx]; } }; template @@ -100,17 +103,22 @@ class FixRxKokkos : public FixRX { StridedArrayType rxnRateLaw; }; - void solve_reactions(const int vflag, const bool isPreForce = true); + void solve_reactions(const int vflag, const bool isPreForce); int rhs (double, const double *, double *, void *) const; int rhs_dense (double, const double *, double *, void *) const; int rhs_sparse(double, const double *, double *, void *) const; template + KOKKOS_INLINE_FUNCTION int k_rhs (double, const VectorType&, VectorType&, UserDataType& ) const; + template + KOKKOS_INLINE_FUNCTION int k_rhs_dense (double, const VectorType&, VectorType&, UserDataType& ) const; + template + KOKKOS_INLINE_FUNCTION int k_rhs_sparse(double, const VectorType&, VectorType&, UserDataType& ) const; //!< Classic Runge-Kutta 4th-order stepper. @@ -130,19 +138,23 @@ class FixRxKokkos : public FixRX { //!< Classic Runge-Kutta 4th-order stepper. template + KOKKOS_INLINE_FUNCTION void k_rk4(const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData) const; //!< Runge-Kutta-Fehlberg ODE Solver. template + KOKKOS_INLINE_FUNCTION void k_rkf45(const int neq, const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData, CounterType& counter) const; //!< Runge-Kutta-Fehlberg ODE stepper function. template + KOKKOS_INLINE_FUNCTION void k_rkf45_step (const int neq, const double h, VectorType& y, VectorType& y_out, VectorType& rwk, UserDataType& userData) const; //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver. template + KOKKOS_INLINE_FUNCTION int k_rkf45_h0 (const int neq, const double t, const double t_stop, const double hmin, const double hmax, double& h0, VectorType& y, VectorType& rwk, UserDataType& userData) const; @@ -155,8 +167,10 @@ class FixRxKokkos : public FixRX { int *diagnosticCounterPerODEnFuncs; DAT::tdual_int_1d k_diagnosticCounterPerODEnSteps; DAT::tdual_int_1d k_diagnosticCounterPerODEnFuncs; - typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnSteps; - typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnFuncs; + //typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnSteps; + //typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnFuncs; + typename DAT::t_int_1d d_diagnosticCounterPerODEnSteps; + typename DAT::t_int_1d d_diagnosticCounterPerODEnFuncs; typename HAT::t_int_1d h_diagnosticCounterPerODEnSteps; typename HAT::t_int_1d h_diagnosticCounterPerODEnFuncs; @@ -185,7 +199,8 @@ class FixRxKokkos : public FixRX { // Need a dual-view and device-view for dpdThetaLocal and sumWeights since they're used in several callbacks. DAT::tdual_efloat_1d k_dpdThetaLocal, k_sumWeights; - typename ArrayTypes::t_efloat_1d d_dpdThetaLocal, d_sumWeights; + //typename ArrayTypes::t_efloat_1d d_dpdThetaLocal, d_sumWeights; + typename DAT::t_efloat_1d d_dpdThetaLocal, d_sumWeights; typename HAT::t_efloat_1d h_dpdThetaLocal, h_sumWeights; template @@ -196,7 +211,7 @@ class FixRxKokkos : public FixRX { int pack_forward_comm(int , int *, double *, int, int *); void unpack_forward_comm(int , int , double *); - private: // replicate a few from FixRX + //private: // replicate a few from FixRX int my_restartFlag; }; -- GitLab From 799d55e0971331c6b54527b38ec991b2f1a08212 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Mon, 13 Feb 2017 14:24:51 -0500 Subject: [PATCH 121/337] Switched to operator()'s and Tag's for the Kokkos launch objects. - Switched from using lambda functions to operator()'s with type tags in FixRxKokkos. The lambda's were giving big problems in Cuda with the memory objects. This required that all referenced views be members of the FixRXKokkos class. - Add copymode controls to solve_reactions() to avoid the destructor freeing pointers carried forward from the copy constructor. Added the same to FixRX since its called, too. --- src/KOKKOS/fix_rx_kokkos.cpp | 316 ++++++++++++++++++++++++++++++----- src/KOKKOS/fix_rx_kokkos.h | 109 +++++++++--- src/USER-DPD/fix_rx.cpp | 3 + 3 files changed, 361 insertions(+), 67 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 71897157f3..77e948be35 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -69,13 +69,16 @@ FixRxKokkos::FixRxKokkos(LAMMPS *lmp, int narg, char **arg) : datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; + k_error_flag = DAT::tdual_int_scalar("FixRxKokkos::k_error_flag"); + printf("Inside FixRxKokkos::FixRxKokkos\n"); } template FixRxKokkos::~FixRxKokkos() { - printf("Inside FixRxKokkos::~FixRxKokkos\n"); + printf("Inside FixRxKokkos::~FixRxKokkos copymode= %d\n", copymode); + if (copymode) return; } /* ---------------------------------------------------------------------- */ @@ -1315,6 +1318,95 @@ void FixRxKokkos::pre_force(int vflag) this->solve_reactions( vflag, true ); } + +/* ---------------------------------------------------------------------- */ + +template + KOKKOS_INLINE_FUNCTION +void FixRxKokkos::operator()(Tag_FixRxKokkos_zeroCounterViews, const int& i) const +{ + d_diagnosticCounterPerODEnSteps(i) = 0; + d_diagnosticCounterPerODEnFuncs(i) = 0; +} + +/* ---------------------------------------------------------------------- */ + +template + template + KOKKOS_INLINE_FUNCTION +void FixRxKokkos::operator()(Tag_FixRxKokkos_solveSystems, const int& i, CounterType& counter) const +{ + if (d_mask(i) & groupbit) + { + StridedArrayType y( d_scratchSpace.ptr_on_device() + scratchSpaceSize * i ); + StridedArrayType rwork( &y[nspecies] ); + + UserRHSDataKokkos<1> userData; + userData.kFor.m_data = &( rwork[7*nspecies] ); + userData.rxnRateLaw.m_data = &( userData.kFor[ nreactions ] ); + + CounterType counter_i; + + const double theta = (localTempFlag) ? d_dpdThetaLocal(i) : d_dpdTheta(i); + + //Compute the reaction rate constants + for (int irxn = 0; irxn < nreactions; irxn++) + { + if (ZERO_RATES) + userData.kFor[irxn] = 0.0; + else + { + userData.kFor[irxn] = d_kineticsData.Arr(irxn) * + pow(theta, d_kineticsData.nArr(irxn)) * + exp(-d_kineticsData.Ea(irxn) / boltz / theta); + } + } + + // Update ConcOld and initialize the ODE solution vector y[]. + for (int ispecies = 0; ispecies < nspecies; ispecies++) + { + const double tmp = d_dvector(ispecies, i); + d_dvector(ispecies+nspecies, i) = tmp; + y[ispecies] = tmp; + } + + // Solver the ODE system. + if (odeIntegrationFlag == ODE_LAMMPS_RK4) + { + k_rk4(t_stop, y, rwork, userData); + } + else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) + { + k_rkf45(nspecies, t_stop, y, rwork, userData, counter_i); + + if (diagnosticFrequency == 1) + { + d_diagnosticCounterPerODEnSteps(i) = counter_i.nSteps; + d_diagnosticCounterPerODEnFuncs(i) = counter_i.nFuncs; + } + } + + // Store the solution back in dvector. + for (int ispecies = 0; ispecies < nspecies; ispecies++) + { + if (y[ispecies] < -MY_EPSILON) + { + //error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + k_error_flag.d_view() = 2; + // This should be an atomic update. + } + else if (y[ispecies] < MY_EPSILON) + y[ispecies] = 0.0; + + d_dvector(ispecies,i) = y[ispecies]; + } + + // Update the iteration statistics counter. Is this unique for each iteration? + counter += counter_i; + + } // if +} + /* ---------------------------------------------------------------------- */ template @@ -1322,12 +1414,15 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF { printf("Inside FixRxKokkos::solve_reactions localTempFlag= %d isPreForce= %s\n", localTempFlag, isPreForce ? "True" : "false"); + copymode = 1; + if (update_kinetics_data) create_kinetics_data(); TimerType timer_start = getTimeStamp(); - const int nlocal = atom->nlocal; + //const int nlocal = atom->nlocal; + this->nlocal = atom->nlocal; const int nghost = atom->nghost; const int newton_pair = force->newton_pair; @@ -1339,8 +1434,8 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF const int count = nlocal + (newton_pair ? nghost : 0); memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); - d_dpdThetaLocal = k_dpdThetaLocal.d_view; - h_dpdThetaLocal = k_dpdThetaLocal.h_view; + this->d_dpdThetaLocal = k_dpdThetaLocal.d_view; + this->h_dpdThetaLocal = k_dpdThetaLocal.h_view; const int neighflag = lmp->kokkos->neighflag; @@ -1376,16 +1471,21 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF // ... // Local references to the atomKK objects. - typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); - typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); - typename ArrayTypes::t_int_1d d_mask = atomKK->k_mask.view(); + //typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); + //typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); + //typename ArrayTypes::t_int_1d d_mask = atomKK->k_mask.view(); + this->d_dpdTheta = atomKK->k_dpdTheta.view(); + this->d_dvector = atomKK->k_dvector.view(); + this->d_mask = atomKK->k_mask.view(); // Get up-to-date data. atomKK->sync( execution_space, MASK_MASK | DVECTOR_MASK | DPDTHETA_MASK ); // Set some constants outside of the parallel_for - const double boltz = force->boltz; - const double t_stop = update->dt; // DPD time-step and integration length. + //const double boltz = force->boltz; + //const double t_stop = update->dt; // DPD time-step and integration length. + this->boltz = force->boltz; + this->t_stop = update->dt; // DPD time-step and integration length. // Average DPD volume. Used in the RHS function. this->VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; @@ -1398,17 +1498,18 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF d_diagnosticCounterPerODEnSteps = k_diagnosticCounterPerODEnSteps.d_view; d_diagnosticCounterPerODEnFuncs = k_diagnosticCounterPerODEnFuncs.d_view; - Kokkos::parallel_for ( nlocal, - LAMMPS_LAMBDA(const int i) - { - d_diagnosticCounterPerODEnSteps(i) = 0; - d_diagnosticCounterPerODEnFuncs(i) = 0; - } - ); + Kokkos::parallel_for ( Kokkos::RangePolicy(0,nlocal), *this); + //Kokkos::parallel_for ( nlocal, + // LAMMPS_LAMBDA(const int i) + // { + // d_diagnosticCounterPerODEnSteps(i) = 0; + // d_diagnosticCounterPerODEnFuncs(i) = 0; + // } + // ); } // Error flag for any failures. - DAT::tdual_int_scalar k_error_flag("pair:error_flag"); + //DAT::tdual_int_scalar k_error_flag("pair:error_flag"); // Initialize and sync the device flag. k_error_flag.h_view() = 0; @@ -1416,11 +1517,14 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF k_error_flag.template sync(); // Create scratch array space. - const size_t scratchSpaceSize = (8*nspecies + 2*nreactions); + //const size_t scratchSpaceSize = (8*nspecies + 2*nreactions); + this->scratchSpaceSize = (8*nspecies + 2*nreactions); //double *scratchSpace = new double[ scratchSpaceSize * nlocal ]; - typename ArrayTypes::t_double_1d d_scratchSpace("d_scratchSpace", scratchSpaceSize * nlocal); + //typename ArrayTypes::t_double_1d d_scratchSpace("d_scratchSpace", scratchSpaceSize * nlocal); + memory->create_kokkos (d_scratchSpace, nlocal*scratchSpaceSize, "FixRxKokkos::d_scratchSpace"); +#if 0 Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) { if (d_mask(i) & groupbit) @@ -1514,8 +1618,15 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF , TotalCounters // reduction value for all iterations. ); +#else + if (setRatesToZero) + Kokkos::parallel_reduce( Kokkos::RangePolicy >(0,nlocal), *this, TotalCounters); + else + Kokkos::parallel_reduce( Kokkos::RangePolicy >(0,nlocal), *this, TotalCounters); +#endif //delete [] scratchSpace; + memory->destroy_kokkos (d_scratchSpace); TimerType timer_ODE = getTimeStamp(); @@ -1570,6 +1681,8 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF (diagnosticFrequency < 0 && update->ntimestep == update->laststep) ) this->odeDiagnostics(); } + + copymode = 0; } /* ---------------------------------------------------------------------- */ @@ -1654,7 +1767,8 @@ void FixRxKokkos::odeDiagnostics(void) double my_max[numCounters], my_min[numCounters]; - const int nlocal = atom->nlocal; + //const int nlocal = atom->nlocal; + nlocal = atom->nlocal; HAT::t_int_1d h_mask = atomKK->k_mask.h_view; for (int i = 0; i < numCounters; ++i) @@ -1760,17 +1874,122 @@ void FixRxKokkos::odeDiagnostics(void) /* ---------------------------------------------------------------------- */ +template + KOKKOS_INLINE_FUNCTION +void FixRxKokkos::operator()(Tag_FixRxKokkos_zeroTemperatureViews, const int& i) const +{ + d_sumWeights(i) = 0.0; + d_dpdThetaLocal(i) = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +template + template + KOKKOS_INLINE_FUNCTION +void FixRxKokkos::operator()(Tag_FixRxKokkos_firstPairOperator, const int& ii) const +{ + // Create an atomic view of sumWeights and dpdThetaLocal. Only needed + // for Half/thread scenarios. + typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, typename DAT::t_efloat_1d::device_type, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType; + + AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal; + AtomicViewType a_sumWeights = d_sumWeights; + + // Local scalar accumulators. + double i_dpdThetaLocal = 0.0; + double i_sumWeights = 0.0; + + const int i = d_ilist(ii); + + const double xtmp = d_x(i,0); + const double ytmp = d_x(i,1); + const double ztmp = d_x(i,2); + const int itype = d_type(i); + + const int jnum = d_numneigh(i); + + for (int jj = 0; jj < jnum; jj++) + { + const int j = (d_neighbors(i,jj) & NEIGHMASK); + const int jtype = d_type(j); + + const double delx = xtmp - d_x(j,0); + const double dely = ytmp - d_x(j,1); + const double delz = ztmp - d_x(j,2); + const double rsq = delx*delx + dely*dely + delz*delz; + + const double cutsq_ij = d_cutsq(itype,jtype); + + if (rsq < cutsq_ij) + { + const double rcut = sqrt( cutsq_ij ); + double rij = sqrt(rsq); + double ratio = rij/rcut; + + double wij = 0.0; + + // Lucy's Weight Function + if (WT_FLAG == LUCY) + { + wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio); + i_dpdThetaLocal += wij / d_dpdTheta(j); + if (NEWTON_PAIR || j < nlocal) + a_dpdThetaLocal(j) += wij / d_dpdTheta(i); + } + + i_sumWeights += wij; + if (NEWTON_PAIR || j < nlocal) + a_sumWeights(j) += wij; + } + } + + // Update, don't assign, the array value (because another iteration may have hit it). + a_dpdThetaLocal(i) += i_dpdThetaLocal; + a_sumWeights(i) += i_sumWeights; +} + +/* ---------------------------------------------------------------------- */ + +template + template + KOKKOS_INLINE_FUNCTION +void FixRxKokkos::operator()(Tag_FixRxKokkos_2ndPairOperator, const int& i) const +{ + double wij = 0.0; + + // Lucy Weight Function + if (WT_FLAG == LUCY) + { + wij = 1.0; + d_dpdThetaLocal(i) += wij / d_dpdTheta(i); + } + d_sumWeights(i) += wij; + + // Normalized local temperature + d_dpdThetaLocal(i) = d_dpdThetaLocal(i) / d_sumWeights(i); + + if (LOCAL_TEMP_FLAG == HARMONIC) + d_dpdThetaLocal(i) = 1.0 / d_dpdThetaLocal(i); +} + +/* ---------------------------------------------------------------------- */ + template template void FixRxKokkos::computeLocalTemperature() { - typename ArrayTypes::t_x_array_randomread d_x = atomKK->k_x.view(); - typename ArrayTypes::t_int_1d_randomread d_type = atomKK->k_type.view(); - typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); + //typename ArrayTypes::t_x_array_randomread d_x = atomKK->k_x.view(); + //typename ArrayTypes::t_int_1d_randomread d_type = atomKK->k_type.view(); + //typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); + d_x = atomKK->k_x.view(); + d_type = atomKK->k_type.view(); + d_dpdTheta = atomKK->k_dpdTheta.view(); atomKK->sync(execution_space, X_MASK | TYPE_MASK | DPDTHETA_MASK ); - const int nlocal = atom->nlocal; + //const int nlocal = atom->nlocal; + nlocal = atom->nlocal; const int nghost = atom->nghost; printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); @@ -1780,14 +1999,15 @@ void FixRxKokkos::computeLocalTemperature() //typename ArrayTypes::t_ffloat_2d d_cutsq = pairDPDEKK->k_cutsq.template view::tdual_ffloat_2d k_cutsq; - typename ArrayTypes::t_ffloat_2d d_cutsq; - double **h_cutsq; + //typename ArrayTypes::tdual_ffloat_2d k_cutsq; + //typename ArrayTypes::t_ffloat_2d d_cutsq; + //double **h_cutsq; { const int ntypes = atom->ntypes; - memory->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq"); + //memory->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq"); + memory->create_kokkos (k_cutsq, ntypes+1, ntypes+1, "FixRxKokkos::k_cutsq"); d_cutsq = k_cutsq.template view(); for (int i = 1; i <= ntypes; ++i) @@ -1804,30 +2024,37 @@ void FixRxKokkos::computeLocalTemperature() // Initialize the local temperature weight array int sumWeightsCt = nlocal + (NEWTON_PAIR ? nghost : 0); - memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); + //memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); + memory->create_kokkos (k_sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); d_sumWeights = k_sumWeights.d_view; h_sumWeights = k_sumWeights.h_view; // Initialize the accumulator to zero ... - Kokkos::parallel_for (sumWeightsCt, - LAMMPS_LAMBDA(const int i) - { - d_sumWeights(i) = 0.0; - } - ); + //Kokkos::parallel_for (sumWeightsCt, + // LAMMPS_LAMBDA(const int i) + // { + // d_sumWeights(i) = 0.0; + // } + // ); + + Kokkos::parallel_for (Kokkos::RangePolicy(0, sumWeightsCt), *this); // Local list views. (This isn't working!) NeighListKokkos* k_list = static_cast*>(list); if (not(list->kokkos)) error->one(FLERR,"list is not a Kokkos list\n"); - typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; - typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; - typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; + //typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; + //typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; + //typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + d_numneigh = k_list->d_numneigh; const int inum = list->inum; // loop over neighbors of my atoms +#if 0 Kokkos::parallel_for ( inum, LAMMPS_LAMBDA(const int ii) { @@ -1892,6 +2119,9 @@ void FixRxKokkos::computeLocalTemperature() a_sumWeights(i) += i_sumWeights; } ); +#else + Kokkos::parallel_for (Kokkos::RangePolicy >(0, inum), *this); +#endif // Signal that dpdThetaLocal and sumWeights have been modified. k_dpdThetaLocal.template modify(); @@ -1905,6 +2135,7 @@ void FixRxKokkos::computeLocalTemperature() k_sumWeights. template sync(); // self-interaction for local temperature +#if 0 Kokkos::parallel_for ( nlocal, LAMMPS_LAMBDA(const int i) { @@ -1925,10 +2156,15 @@ void FixRxKokkos::computeLocalTemperature() d_dpdThetaLocal(i) = 1.0 / d_dpdThetaLocal(i); } ); +#else + Kokkos::parallel_for (Kokkos::RangePolicy >(0, nlocal), *this); +#endif // Clean up the local kokkos data. - memory->destroy_kokkos(k_cutsq, h_cutsq); - memory->destroy_kokkos(k_sumWeights, sumWeights); + //memory->destroy_kokkos(k_cutsq, h_cutsq); + memory->destroy_kokkos(k_cutsq); + //memory->destroy_kokkos(k_sumWeights, sumWeights); + memory->destroy_kokkos(k_sumWeights); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index c18ce6f151..169a87a2f9 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -30,6 +30,47 @@ FixStyle(rx/kk/host,FixRxKokkos) namespace LAMMPS_NS { +struct Tag_FixRxKokkos_zeroTemperatureViews {}; +struct Tag_FixRxKokkos_zeroCounterViews {}; + +template +struct Tag_FixRxKokkos_firstPairOperator {}; + +template +struct Tag_FixRxKokkos_2ndPairOperator {}; + +template +struct Tag_FixRxKokkos_solveSystems {}; + +struct s_CounterType +{ + int nSteps, nIters, nFuncs, nFails; + + KOKKOS_INLINE_FUNCTION + s_CounterType() : nSteps(0), nIters(0), nFuncs(0), nFails(0) {}; + + KOKKOS_INLINE_FUNCTION + s_CounterType& operator+=(const s_CounterType &rhs) + { + nSteps += rhs.nSteps; + nIters += rhs.nIters; + nFuncs += rhs.nFuncs; + nFails += rhs.nFails; + return *this; + } + + KOKKOS_INLINE_FUNCTION + volatile s_CounterType& operator+=(const volatile s_CounterType &rhs) volatile + { + nSteps += rhs.nSteps; + nIters += rhs.nIters; + nFuncs += rhs.nFuncs; + nFails += rhs.nFails; + return *this; + } +}; +typedef struct s_CounterType CounterType; + template class FixRxKokkos : public FixRX { public: @@ -41,42 +82,34 @@ class FixRxKokkos : public FixRX { virtual void setup_pre_force(int); virtual void pre_force(int); - //template - // KOKKOS_INLINE_FUNCTION - //void operator()(SolverTag, const int&) const; + // Define a value_type here for the reduction operator on CounterType. + typedef CounterType value_type; - struct CounterType - { - int nSteps, nIters, nFuncs, nFails; + KOKKOS_INLINE_FUNCTION + void operator()(Tag_FixRxKokkos_zeroCounterViews, const int&) const; - KOKKOS_INLINE_FUNCTION - CounterType() : nSteps(0), nIters(0), nFuncs(0), nFails(0) {}; + KOKKOS_INLINE_FUNCTION + void operator()(Tag_FixRxKokkos_zeroTemperatureViews, const int&) const; - KOKKOS_INLINE_FUNCTION - CounterType& operator+=(const CounterType &rhs) - { - nSteps += rhs.nSteps; - nIters += rhs.nIters; - nFuncs += rhs.nFuncs; - nFails += rhs.nFails; - return *this; - } + template + KOKKOS_INLINE_FUNCTION + void operator()(Tag_FixRxKokkos_firstPairOperator, const int&) const; - KOKKOS_INLINE_FUNCTION - volatile CounterType& operator+=(const volatile CounterType &rhs) volatile - { - nSteps += rhs.nSteps; - nIters += rhs.nIters; - nFuncs += rhs.nFuncs; - nFails += rhs.nFails; - return *this; - } - }; + template + KOKKOS_INLINE_FUNCTION + void operator()(Tag_FixRxKokkos_2ndPairOperator, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(Tag_FixRxKokkos_solveSystems, const int&, CounterType&) const; //protected: PairDPDfdtEnergyKokkos* pairDPDEKK; double VDPD; + double boltz; + double t_stop; + template struct StridedArrayType { @@ -203,6 +236,27 @@ class FixRxKokkos : public FixRX { typename DAT::t_efloat_1d d_dpdThetaLocal, d_sumWeights; typename HAT::t_efloat_1d h_dpdThetaLocal, h_sumWeights; + typename ArrayTypes::t_x_array_randomread d_x ; + typename ArrayTypes::t_int_1d_randomread d_type ; + typename ArrayTypes::t_efloat_1d d_dpdTheta; + + typename ArrayTypes::tdual_ffloat_2d k_cutsq; + typename ArrayTypes::t_ffloat_2d d_cutsq; + //double **h_cutsq; + + typename ArrayTypes::t_neighbors_2d d_neighbors; + typename ArrayTypes::t_int_1d d_ilist ; + typename ArrayTypes::t_int_1d d_numneigh ; + + typename ArrayTypes::t_float_2d d_dvector; + typename ArrayTypes::t_int_1d d_mask ; + + typename ArrayTypes::t_double_1d d_scratchSpace; + size_t scratchSpaceSize; + + // Error flag for any failures. + DAT::tdual_int_scalar k_error_flag; + template void computeLocalTemperature(); @@ -213,6 +267,7 @@ class FixRxKokkos : public FixRX { //private: // replicate a few from FixRX int my_restartFlag; + int nlocal; }; } diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 28321dbecf..8a8195da19 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -220,6 +220,9 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) : FixRX::~FixRX() { + printf("Inside FixRX::~FixRX copymode= %d\n", copymode); + if (copymode) return; + // De-Allocate memory to prevent memory leak for (int ii = 0; ii < nreactions; ii++){ delete [] stoich[ii]; -- GitLab From acc5bde0fe53a2e9052ee7a27ceafb42acbea114 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Mon, 13 Feb 2017 16:36:30 -0500 Subject: [PATCH 122/337] Removed printf's from FixRXKokkos and FixRX. - Commented out the printf's in FixRXKokkos and FixRX used for active debugging. --- src/KOKKOS/fix_rx_kokkos.cpp | 28 ++++++++++++++-------------- src/USER-DPD/fix_rx.cpp | 18 +++++++++--------- 2 files changed, 23 insertions(+), 23 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 77e948be35..08a20ac9a7 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -71,13 +71,13 @@ FixRxKokkos::FixRxKokkos(LAMMPS *lmp, int narg, char **arg) : k_error_flag = DAT::tdual_int_scalar("FixRxKokkos::k_error_flag"); - printf("Inside FixRxKokkos::FixRxKokkos\n"); + //printf("Inside FixRxKokkos::FixRxKokkos\n"); } template FixRxKokkos::~FixRxKokkos() { - printf("Inside FixRxKokkos::~FixRxKokkos copymode= %d\n", copymode); + //printf("Inside FixRxKokkos::~FixRxKokkos copymode= %d\n", copymode); if (copymode) return; } @@ -98,7 +98,7 @@ void FixRxKokkos::post_constructor() template void FixRxKokkos::init() { - printf("Inside FixRxKokkos::init\n"); + //printf("Inside FixRxKokkos::init\n"); // Call the parent's version. //FixRX::init(); @@ -153,7 +153,7 @@ void FixRxKokkos::init() template void FixRxKokkos::init_list(int, class NeighList* ptr) { - printf("Inside FixRxKokkos::init_list\n"); + //printf("Inside FixRxKokkos::init_list\n"); this->list = ptr; } @@ -1220,7 +1220,7 @@ void FixRxKokkos::operator()(SolverType, const int &i) const template void FixRxKokkos::create_kinetics_data(void) { - printf("Inside FixRxKokkos::create_kinetics_data\n"); + //printf("Inside FixRxKokkos::create_kinetics_data\n"); memory->create_kokkos( d_kineticsData.Arr, h_kineticsData.Arr, nreactions, "KineticsType::Arr"); memory->create_kokkos( d_kineticsData.nArr, h_kineticsData.nArr, nreactions, "KineticsType::nArr"); @@ -1301,7 +1301,7 @@ void FixRxKokkos::create_kinetics_data(void) template void FixRxKokkos::setup_pre_force(int vflag) { - printf("Inside FixRxKokkos::setup_pre_force restartFlag= %d\n", my_restartFlag); + //printf("Inside FixRxKokkos::setup_pre_force restartFlag= %d\n", my_restartFlag); if (my_restartFlag) my_restartFlag = 0; @@ -1314,7 +1314,7 @@ void FixRxKokkos::setup_pre_force(int vflag) template void FixRxKokkos::pre_force(int vflag) { - printf("Inside FixRxKokkos::pre_force localTempFlag= %d\n", localTempFlag); + //printf("Inside FixRxKokkos::pre_force localTempFlag= %d\n", localTempFlag); this->solve_reactions( vflag, true ); } @@ -1412,7 +1412,7 @@ void FixRxKokkos::operator()(Tag_FixRxKokkos_solveSystems void FixRxKokkos::solve_reactions(const int vflag, const bool isPreForce) { - printf("Inside FixRxKokkos::solve_reactions localTempFlag= %d isPreForce= %s\n", localTempFlag, isPreForce ? "True" : "false"); + //printf("Inside FixRxKokkos::solve_reactions localTempFlag= %d isPreForce= %s\n", localTempFlag, isPreForce ? "True" : "false"); copymode = 1; @@ -1653,11 +1653,11 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE); - printf("me= %d kokkos total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, - getElapsedTime(timer_start, timer_stop), - getElapsedTime(timer_start, timer_localTemperature), - getElapsedTime(timer_localTemperature, timer_ODE), - getElapsedTime(timer_ODE, timer_stop), nlocal, TotalCounters.nFuncs, TotalCounters.nSteps); + //printf("me= %d kokkos total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, + // getElapsedTime(timer_start, timer_stop), + // getElapsedTime(timer_start, timer_localTemperature), + // getElapsedTime(timer_localTemperature, timer_ODE), + // getElapsedTime(timer_ODE, timer_stop), nlocal, TotalCounters.nFuncs, TotalCounters.nSteps); // Warn the user if a failure was detected in the ODE solver. if (TotalCounters.nFails > 0){ @@ -1992,7 +1992,7 @@ void FixRxKokkos::computeLocalTemperature() nlocal = atom->nlocal; const int nghost = atom->nghost; - printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); + //printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); // Pull from pairDPDE. The pairDPDEKK objects are protected so recreate here for now. //pairDPDEKK->k_cutsq.template sync(); diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 8a8195da19..a8939e27f2 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -220,7 +220,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) : FixRX::~FixRX() { - printf("Inside FixRX::~FixRX copymode= %d\n", copymode); + //printf("Inside FixRX::~FixRX copymode= %d\n", copymode); if (copymode) return; // De-Allocate memory to prevent memory leak @@ -756,8 +756,8 @@ void FixRX::pre_force(int vflag) memory->create( diagnosticCounterPerODE[FuncSum], nlocal, "FixRX::diagnosticCounterPerODE"); } - #pragma omp parallel \ - reduction(+: nSteps, nIters, nFuncs, nFails ) + //#pragma omp parallel \ + // reduction(+: nSteps, nIters, nFuncs, nFails ) { double *rwork = new double[8*nspecies]; @@ -767,7 +767,7 @@ void FixRX::pre_force(int vflag) int ode_counter[4] = { 0 }; - #pragma omp for schedule(runtime) + //#pragma omp for schedule(runtime) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) @@ -810,11 +810,11 @@ void FixRX::pre_force(int vflag) double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE); - printf("me= %d total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, - getElapsedTime(timer_start, timer_stop), - getElapsedTime(timer_start, timer_localTemperature), - getElapsedTime(timer_localTemperature, timer_ODE), - getElapsedTime(timer_ODE, timer_stop), nlocal, nFuncs, nSteps); + //printf("me= %d total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, + // getElapsedTime(timer_start, timer_stop), + // getElapsedTime(timer_start, timer_localTemperature), + // getElapsedTime(timer_localTemperature, timer_ODE), + // getElapsedTime(timer_ODE, timer_stop), nlocal, nFuncs, nSteps); // Warn the user if a failure was detected in the ODE solver. if (nFails > 0){ -- GitLab From 0a751c59012ec2ef97d5d5313512983ef77f2c0f Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 22 Feb 2017 11:52:20 -0500 Subject: [PATCH 123/337] KOKKOS: fix a compile-time error caused by merge of patch 21Feb17 Remove the unused PairHybridOverlayKokkos::modify_requests() method The patch removed the parent PairHybridOverlay::modify_requests() --- src/KOKKOS/pair_hybrid_overlay_kokkos.cpp | 35 ----------------------- src/KOKKOS/pair_hybrid_overlay_kokkos.h | 3 -- 2 files changed, 38 deletions(-) diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp index 79d9c63221..aa5d895155 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp @@ -105,38 +105,3 @@ void PairHybridOverlayKokkos::coeff(int narg, char **arg) if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); } - -/* ---------------------------------------------------------------------- - combine sub-style neigh list requests and create new ones if needed -------------------------------------------------------------------------- */ - -void PairHybridOverlayKokkos::modify_requests() -{ - int i,j; - NeighRequest *irq,*jrq; - - // loop over pair requests only - // if a previous list is same kind with same skip attributes - // then make this one a copy list of that one - // works whether both lists are no-skip or yes-skip - // will not point a list at a copy list, but at copy list's parent - - for (i = 0; i < neighbor->nrequest; i++) { - if (!neighbor->requests[i]->pair) continue; - - irq = neighbor->requests[i]; - for (j = 0; j < i; j++) { - if (!neighbor->requests[j]->pair) continue; - jrq = neighbor->requests[j]; - if (irq->same_kind(jrq) && irq->same_skip(jrq)) { - irq->copy = 1; - irq->otherlist = j; - break; - } - } - } - - // perform same operations on skip lists as pair style = hybrid - - PairHybrid::modify_requests(); -} diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h index 2e4899a1f3..6bec57c453 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.h +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h @@ -29,9 +29,6 @@ class PairHybridOverlayKokkos : public PairHybridKokkos { PairHybridOverlayKokkos(class LAMMPS *); virtual ~PairHybridOverlayKokkos() {} void coeff(int, char **); - - private: - void modify_requests(); }; } -- GitLab From 2db66e49b444c829a27e7a874d0fba49faf0387b Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 30 Dec 2016 12:16:54 -0500 Subject: [PATCH 124/337] USER-DPD: make pair_dpd_fdt* check more generically for use of fix_shardlow Allows easier experimentation of alternative shardlow implementations. --- src/USER-DPD/pair_dpd_fdt.cpp | 2 +- src/USER-DPD/pair_dpd_fdt_energy.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index e7e9febd82..90aa4f1eaf 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -325,7 +325,7 @@ void PairDPDfdt::init_style() splitFDT_flag = false; int irequest = neighbor->request(this,instance_me); for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"shardlow") == 0){ + if (strncmp(modify->fix[i]->style,"shardlow", 8) == 0){ splitFDT_flag = true; } } diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 9d08393b9d..ad6310a283 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -414,7 +414,7 @@ void PairDPDfdtEnergy::init_style() splitFDT_flag = false; int irequest = neighbor->request(this,instance_me); for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"shardlow") == 0){ + if (strncmp(modify->fix[i]->style,"shardlow", 8) == 0){ splitFDT_flag = true; } -- GitLab From 0512e7886067fbed5d9178654ffe74b16020e258 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 30 Dec 2016 14:42:21 -0500 Subject: [PATCH 125/337] USER-DPD: new neighbor list code for SSA that gives neighbors to ghosts. This simplifies the processing of the neighbor list in fix_shardlow. NOTE: pair evaluation order changes, causing numerical differences! --- src/USER-DPD/fix_shardlow.cpp | 18 ++- src/USER-DPD/nbin_ssa.cpp | 27 ++-- src/USER-DPD/nbin_ssa.h | 2 +- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 147 ++++++++---------- src/USER-DPD/npair_half_bin_newton_ssa.h | 2 +- src/USER-DPD/npair_halffull_newton_ssa.cpp | 4 + .../nstencil_half_bin_2d_newton_ssa.cpp | 12 +- .../nstencil_half_bin_2d_newton_ssa.h | 2 +- .../nstencil_half_bin_3d_newton_ssa.cpp | 18 ++- .../nstencil_half_bin_3d_newton_ssa.h | 2 +- src/USER-DPD/nstencil_ssa.h | 2 +- 11 files changed, 126 insertions(+), 110 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index bf8959fa9f..56597697f7 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -148,6 +148,7 @@ void FixShardlow::init() int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->pair = 0; neighbor->requests[irequest]->fix = 1; + neighbor->requests[irequest]->ghost= 1; neighbor->requests[irequest]->ssa = 1; } @@ -498,7 +499,7 @@ void FixShardlow::ssa_update_dpde( void FixShardlow::initial_integrate(int vflag) { - int i,ii,inum; + int i,ii,inum,anum; int *ilist; int nlocal = atom->nlocal; @@ -531,10 +532,12 @@ void FixShardlow::initial_integrate(int vflag) v_t0 = (double (*)[3]) memory->smalloc(sizeof(double)*3*nghost, "FixShardlow:v_t0"); inum = list->inum; + anum = inum + list->gnum; ilist = list->ilist; dtsqrt = sqrt(update->dt); + ii = 0; //Loop over all 14 directions (8 stages) for (airnum = 1; airnum <=8; airnum++){ @@ -549,15 +552,16 @@ void FixShardlow::initial_integrate(int vflag) } } - // Loop over neighbors of my atoms - for (ii = 0; ii < inum; ii++) { + // process neighbors in this AIR + while (ii < anum) { i = ilist[ii]; - int start = (airnum < 2) ? 0 : list->ndxAIR_ssa[i][airnum - 2]; - int len = list->ndxAIR_ssa[i][airnum - 1] - start; + if (atom->ssaAIR[i] > airnum) break; /* done with curent AIR */ + int len = list->numneigh[i]; if (len > 0) { - if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][start]), len); - else ssa_update_dpd(i, &(list->firstneigh[i][start]), len); + if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); + else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); } + ii++; } // Communicate the ghost deltas to the atom owners diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 73da5e0df3..c2d780bac6 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -33,14 +33,13 @@ NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) bins_ssa = NULL; maxhead_ssa = 0; binhead_ssa = NULL; - gbinhead_ssa = NULL; + for (int i = 0; i < 9; i++) gairhead_ssa[i] = -1; } NBinSSA::~NBinSSA() { memory->destroy(bins_ssa); memory->destroy(binhead_ssa); - memory->destroy(gbinhead_ssa); } /* ---------------------------------------------------------------------- @@ -62,8 +61,11 @@ void NBinSSA::bin_atoms() last_bin = update->ntimestep; + for (i = 0; i < 9; i++) { + gairhead_ssa[i] = -1; + } + for (i = 0; i < mbins; i++) { - gbinhead_ssa[i] = -1; binhead_ssa[i] = -1; } @@ -73,19 +75,19 @@ void NBinSSA::bin_atoms() int bitmask = group->bitmask[includegroup]; int nowned = atom->nlocal; // NOTE: nlocal was set to atom->nfirst above for (i = nall-1; i >= nowned; i--) { - if (ssaAIR[i] < 2) continue; // skip ghost atoms not in AIR + ibin = ssaAIR[i]; + if (ibin < 2) continue; // skip ghost atoms not in AIR if (mask[i] & bitmask) { - ibin = coord2bin(x[i]); - bins_ssa[i] = gbinhead_ssa[ibin]; - gbinhead_ssa[ibin] = i; + bins_ssa[i] = gairhead_ssa[ibin]; + gairhead_ssa[ibin] = i; } } } else { for (i = nall-1; i >= nlocal; i--) { - if (ssaAIR[i] < 2) continue; // skip ghost atoms not in AIR - ibin = coord2bin(x[i]); - bins_ssa[i] = gbinhead_ssa[ibin]; - gbinhead_ssa[ibin] = i; + ibin = ssaAIR[i]; + if (ibin < 2) continue; // skip ghost atoms not in AIR + bins_ssa[i] = gairhead_ssa[ibin]; + gairhead_ssa[ibin] = i; } } for (i = nlocal-1; i >= 0; i--) { @@ -103,10 +105,8 @@ void NBinSSA::bin_atoms_setup(int nall) if (mbins > maxhead_ssa) { maxhead_ssa = mbins; - memory->destroy(gbinhead_ssa); memory->destroy(binhead_ssa); memory->create(binhead_ssa,maxhead_ssa,"binhead_ssa"); - memory->create(gbinhead_ssa,maxhead_ssa,"gbinhead_ssa"); } if (nall > maxbin_ssa) { @@ -125,7 +125,6 @@ bigint NBinSSA::memory_usage() if (maxbin_ssa) bytes += memory->usage(bins_ssa,maxbin_ssa); if (maxhead_ssa) { bytes += memory->usage(binhead_ssa,maxhead_ssa); - bytes += memory->usage(gbinhead_ssa,maxhead_ssa); } return bytes; } diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index f0699b3a7a..5a2562d305 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -32,7 +32,7 @@ class NBinSSA : public NBinStandard { int *bins_ssa; // index of next atom in each bin int maxbin_ssa; // size of bins_ssa array int *binhead_ssa; // index of 1st local atom in each bin - int *gbinhead_ssa; // index of 1st ghost atom in each bin + int gairhead_ssa[9]; // index of 1st ghost atom in each AIR int maxhead_ssa; // size of binhead_ssa and gbinhead_ssa arrays NBinSSA(class LAMMPS *); diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index fd67b66e9b..4c9dc95308 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -32,12 +32,6 @@ using namespace LAMMPS_NS; -// allocate space for static class variable -// prototype for non-class function - -static int *ssaAIRptr; -static int cmp_ssaAIR(const void *, const void *); - /* ---------------------------------------------------------------------- */ NPairHalfBinNewtonSSA::NPairHalfBinNewtonSSA(LAMMPS *lmp) : NPair(lmp) {} @@ -64,9 +58,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; - int nall = nlocal + atom->nghost; if (includegroup) nlocal = atom->nfirst; - int *ssaAIR = atom->ssaAIR; int *molindex = atom->molindex; int *molatom = atom->molatom; @@ -89,16 +81,18 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) if (!nb_ssa) error->one(FLERR, "NBin wasn't a NBinSSA object"); int *bins_ssa = nb_ssa->bins_ssa; int *binhead_ssa = nb_ssa->binhead_ssa; - int *gbinhead_ssa = nb_ssa->gbinhead_ssa; + int *gairhead_ssa = &(nb_ssa->gairhead_ssa[0]); int inum = 0; + int gnum = 0; + int xbin,ybin,zbin,xbin2,ybin2,zbin2; + int **stencilxyz = ns_ssa->stencilxyz; ipage->reset(); // loop over owned atoms, storing half of the neighbors for (i = 0; i < nlocal; i++) { - int AIRct[8] = { 0 }; n = 0; neighptr = ipage->vget(); @@ -175,51 +169,6 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } } } - AIRct[0] = n; - - // loop over AIR ghost atoms in all bins in "full" stencil - // Note: the non-AIR ghost atoms have already been filtered out - // That is a significant time savings because of the "full" stencil - // Note2: only non-pure locals can have ghosts as neighbors - - if (ssaAIR[i] == 1) for (k = 0; k < nstencil_full; k++) { - for (j = gbinhead_ssa[ibin+stencil[k]]; j >= 0; - j = bins_ssa[j]) { - - jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - if (rsq <= cutneighsq[itype][jtype]) { - if (molecular) { - if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) { - neighptr[n++] = j; - ++(AIRct[ssaAIR[j] - 1]); - } else if (domain->minimum_image_check(delx,dely,delz)) { - neighptr[n++] = j; - ++(AIRct[ssaAIR[j] - 1]); - } else if (which > 0) { - neighptr[n++] = j ^ (which << SBBITS); - ++(AIRct[ssaAIR[j] - 1]); - } - } else { - neighptr[n++] = j; - ++(AIRct[ssaAIR[j] - 1]); - } - } - } - } ilist[inum++] = i; firstneigh[i] = neighptr; @@ -227,34 +176,74 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) ipage->vgot(n); if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + } - // sort the ghosts in the neighbor list by their ssaAIR number + list->inum = inum; - ssaAIRptr = atom->ssaAIR; - qsort(&(neighptr[AIRct[0]]), n - AIRct[0], sizeof(int), cmp_ssaAIR); + // loop over AIR ghost atoms, storing their local neighbors + // since these are ghosts, must check if stencil bin is out of bounds + for (int airnum = 2; airnum <= 8; airnum++) { + for (i = gairhead_ssa[airnum]; i >= 0; i = bins_ssa[i]) { + n = 0; + neighptr = ipage->vget(); + + itype = type[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + if (moltemplate) { + imol = molindex[i]; + iatom = molatom[i]; + tagprev = tag[i] - iatom - 1; + } - // do a prefix sum on the counts to turn them into indexes + ibin = coord2bin(x[i],xbin,ybin,zbin); + + // loop over AIR ghost atoms in all bins in "full" stencil + // Note: the non-AIR ghost atoms have already been filtered out + for (k = 0; k < nstencil_full; k++) { + xbin2 = xbin + stencilxyz[k][0]; + ybin2 = ybin + stencilxyz[k][1]; + zbin2 = zbin + stencilxyz[k][2]; + // since we only care about ghost to local neighbors, these "bounds" could be inset + if (xbin2 < 0 || xbin2 >= mbinx || + ybin2 < 0 || ybin2 >= mbiny || + zbin2 < 0 || zbin2 >= mbinz) continue; + for (j = binhead_ssa[ibin+stencil[k]]; j >= 0; j = bins_ssa[j]) { + + jtype = type[j]; + if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq <= cutneighsq[itype][jtype]) { + if (molecular) { + if (!moltemplate) + which = find_special(special[i],nspecial[i],tag[j]); + else if (imol >= 0) + which = find_special(onemols[imol]->special[iatom], + onemols[imol]->nspecial[iatom], + tag[j]-tagprev); + else which = 0; + if (which == 0) neighptr[n++] = j; + else if (domain->minimum_image_check(delx,dely,delz)) + neighptr[n++] = j; + else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); + } else neighptr[n++] = j; + } + } + } - list->ndxAIR_ssa[i][0] = AIRct[0]; - for (int ndx = 1; ndx < 8; ++ndx) { - list->ndxAIR_ssa[i][ndx] = AIRct[ndx] + list->ndxAIR_ssa[i][ndx - 1]; + if (n > 0) ilist[inum + (gnum++)] = i; + firstneigh[i] = neighptr; + numneigh[i] = n; + ipage->vgot(n); + if (ipage->status()) + error->one(FLERR,"Neighbor (ghost) list overflow, boost neigh_modify one"); } } - - list->inum = inum; + list->gnum = gnum; } - -/* ---------------------------------------------------------------------- - comparison function invoked by qsort() - accesses static class member ssaAIRptr, set before call to qsort() -------------------------------------------------------------------------- */ - -static int cmp_ssaAIR(const void *iptr, const void *jptr) -{ - int i = NEIGHMASK & *((int *) iptr); - int j = NEIGHMASK & *((int *) jptr); - if (ssaAIRptr[i] < ssaAIRptr[j]) return -1; - if (ssaAIRptr[i] > ssaAIRptr[j]) return 1; - return 0; -} - diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.h b/src/USER-DPD/npair_half_bin_newton_ssa.h index 13347b33b0..c9ccbc4bd9 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.h +++ b/src/USER-DPD/npair_half_bin_newton_ssa.h @@ -15,7 +15,7 @@ NPairStyle(half/bin/newton/ssa, NPairHalfBinNewtonSSA, - NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA) + NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST) #else diff --git a/src/USER-DPD/npair_halffull_newton_ssa.cpp b/src/USER-DPD/npair_halffull_newton_ssa.cpp index 2c9de3e50f..d0be1685b6 100644 --- a/src/USER-DPD/npair_halffull_newton_ssa.cpp +++ b/src/USER-DPD/npair_halffull_newton_ssa.cpp @@ -64,6 +64,10 @@ void NPairHalffullNewtonSSA::build(NeighList *list) int inum_full = list->listfull->inum; int inum = 0; + + error->one(FLERR,"NPairHalffullNewtonSSA not yet implemented for ghosts with neighbors."); + return; + ipage->reset(); // loop over parent full list diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp index df379a109a..254339bffc 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp @@ -46,8 +46,12 @@ void NStencilHalfBin2dNewtonSSA::create() for (j = 0; j <= sy; j++) for (i = -sx; i <= sx; i++) if (j > 0 || (j == 0 && i > 0)) - if (bin_distance(i,j,0) < cutneighmaxsq) + if (bin_distance(i,j,0) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; + } nstencil_half = pos; // record where normal half stencil ends @@ -56,8 +60,12 @@ void NStencilHalfBin2dNewtonSSA::create() for (j = -sy; j <= 0; j++) for (i = -sx; i <= sx; i++) { if (j == 0 && i > 0) continue; - if (bin_distance(i,j,0) < cutneighmaxsq) + if (bin_distance(i,j,0) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; + } } nstencil = pos; // record where full stencil ends diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h index 30901bb3e2..1d5cc3f6b2 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h @@ -15,7 +15,7 @@ NStencilStyle(half/bin/2d/newton/ssa, NStencilHalfBin2dNewtonSSA, - NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_SSA | NS_ORTHO) + NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_SSA | NS_ORTHO | NS_GHOST) #else diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp index 76c9931ab2..1e2c18c66a 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp @@ -47,8 +47,12 @@ void NStencilHalfBin3dNewtonSSA::create() for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) if (k > 0 || j > 0 || (j == 0 && i > 0)) - if (bin_distance(i,j,k) < cutneighmaxsq) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } nstencil_half = pos; // record where normal half stencil ends @@ -57,8 +61,12 @@ void NStencilHalfBin3dNewtonSSA::create() for (k = -sz; k < 0; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance(i,j,k) < cutneighmaxsq) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } // For k==0, make sure to skip already included bins @@ -66,8 +74,12 @@ void NStencilHalfBin3dNewtonSSA::create() for (j = -sy; j <= 0; j++) for (i = -sx; i <= sx; i++) { if (j == 0 && i > 0) continue; - if (bin_distance(i,j,k) < cutneighmaxsq) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } } nstencil = pos; // record where full stencil ends diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h index 7765b256d3..450a696e46 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h @@ -15,7 +15,7 @@ NStencilStyle(half/bin/3d/newton/ssa, NStencilHalfBin3dNewtonSSA, - NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_SSA | NS_ORTHO) + NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_SSA | NS_ORTHO | NS_GHOST) #else diff --git a/src/USER-DPD/nstencil_ssa.h b/src/USER-DPD/nstencil_ssa.h index 9fcd19ee26..e6dfce60f4 100644 --- a/src/USER-DPD/nstencil_ssa.h +++ b/src/USER-DPD/nstencil_ssa.h @@ -20,7 +20,7 @@ namespace LAMMPS_NS { class NStencilSSA : public NStencil { public: - NStencilSSA(class LAMMPS *lmp) : NStencil(lmp) { } + NStencilSSA(class LAMMPS *lmp) : NStencil(lmp) { xyzflag = 1; } ~NStencilSSA() {} virtual void create() = 0; -- GitLab From 638448676404468bda5253124d27ccf3c13a043e Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 26 Jan 2017 13:12:28 -0500 Subject: [PATCH 126/337] USER-DPD: Copy inline coord2bin() functions from nbin_kokkos into nbin_ssa --- src/USER-DPD/nbin_ssa.cpp | 5 ++- src/USER-DPD/nbin_ssa.h | 72 +++++++++++++++++++++++++++++++++++++++ 2 files changed, 76 insertions(+), 1 deletion(-) diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index c2d780bac6..82cf6e7cac 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -61,6 +61,9 @@ void NBinSSA::bin_atoms() last_bin = update->ntimestep; + bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2]; + bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2]; + for (i = 0; i < 9; i++) { gairhead_ssa[i] = -1; } @@ -91,7 +94,7 @@ void NBinSSA::bin_atoms() } } for (i = nlocal-1; i >= 0; i--) { - ibin = coord2bin(x[i]); + ibin = coord2bin(x[i][0], x[i][1], x[i][2]); bins_ssa[i] = binhead_ssa[ibin]; binhead_ssa[ibin] = i; } diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 5a2562d305..c39d7c7bce 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -42,6 +42,78 @@ class NBinSSA : public NBinStandard { void bin_atoms(); bigint memory_usage(); + + inline + int coord2bin(const double & x,const double & y,const double & z) const + { + int ix,iy,iz; + + if (x >= bboxhi_[0]) + ix = static_cast ((x-bboxhi_[0])*bininvx) + nbinx; + else if (x >= bboxlo_[0]) { + ix = static_cast ((x-bboxlo_[0])*bininvx); + ix = MIN(ix,nbinx-1); + } else + ix = static_cast ((x-bboxlo_[0])*bininvx) - 1; + + if (y >= bboxhi_[1]) + iy = static_cast ((y-bboxhi_[1])*bininvy) + nbiny; + else if (y >= bboxlo_[1]) { + iy = static_cast ((y-bboxlo_[1])*bininvy); + iy = MIN(iy,nbiny-1); + } else + iy = static_cast ((y-bboxlo_[1])*bininvy) - 1; + + if (z >= bboxhi_[2]) + iz = static_cast ((z-bboxhi_[2])*bininvz) + nbinz; + else if (z >= bboxlo_[2]) { + iz = static_cast ((z-bboxlo_[2])*bininvz); + iz = MIN(iz,nbinz-1); + } else + iz = static_cast ((z-bboxlo_[2])*bininvz) - 1; + + return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + } + + inline + int coord2bin(const double & x,const double & y,const double & z, int* i) const + { + int ix,iy,iz; + + if (x >= bboxhi_[0]) + ix = static_cast ((x-bboxhi_[0])*bininvx) + nbinx; + else if (x >= bboxlo_[0]) { + ix = static_cast ((x-bboxlo_[0])*bininvx); + ix = MIN(ix,nbinx-1); + } else + ix = static_cast ((x-bboxlo_[0])*bininvx) - 1; + + if (y >= bboxhi_[1]) + iy = static_cast ((y-bboxhi_[1])*bininvy) + nbiny; + else if (y >= bboxlo_[1]) { + iy = static_cast ((y-bboxlo_[1])*bininvy); + iy = MIN(iy,nbiny-1); + } else + iy = static_cast ((y-bboxlo_[1])*bininvy) - 1; + + if (z >= bboxhi_[2]) + iz = static_cast ((z-bboxhi_[2])*bininvz) + nbinz; + else if (z >= bboxlo_[2]) { + iz = static_cast ((z-bboxlo_[2])*bininvz); + iz = MIN(iz,nbinz-1); + } else + iz = static_cast ((z-bboxlo_[2])*bininvz) - 1; + + i[0] = ix - mbinxlo; + i[1] = iy - mbinylo; + i[2] = iz - mbinzlo; + + return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + } + + private: + double bboxlo_[3],bboxhi_[3]; + }; } -- GitLab From ff2786c86c4c3c1e103fefeccd0bdaeee826a4d4 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 26 Jan 2017 14:28:54 -0500 Subject: [PATCH 127/337] USER-DPD: Make another version of coord2bin() for nbin_ssa --- src/USER-DPD/nbin_ssa.h | 36 ++++++++++++++++++++++++++++++++++++ 1 file changed, 36 insertions(+) diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index c39d7c7bce..75766ebcd2 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -111,6 +111,42 @@ class NBinSSA : public NBinStandard { return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); } + inline + int coord2bin(const double & x,const double & y,const double & z, int &ixo, int &iyo, int &izo) const + { + int ix,iy,iz; + + if (x >= bboxhi_[0]) + ix = static_cast ((x-bboxhi_[0])*bininvx) + nbinx; + else if (x >= bboxlo_[0]) { + ix = static_cast ((x-bboxlo_[0])*bininvx); + ix = MIN(ix,nbinx-1); + } else + ix = static_cast ((x-bboxlo_[0])*bininvx) - 1; + + if (y >= bboxhi_[1]) + iy = static_cast ((y-bboxhi_[1])*bininvy) + nbiny; + else if (y >= bboxlo_[1]) { + iy = static_cast ((y-bboxlo_[1])*bininvy); + iy = MIN(iy,nbiny-1); + } else + iy = static_cast ((y-bboxlo_[1])*bininvy) - 1; + + if (z >= bboxhi_[2]) + iz = static_cast ((z-bboxhi_[2])*bininvz) + nbinz; + else if (z >= bboxlo_[2]) { + iz = static_cast ((z-bboxlo_[2])*bininvz); + iz = MIN(iz,nbinz-1); + } else + iz = static_cast ((z-bboxlo_[2])*bininvz) - 1; + + ixo = ix - mbinxlo; + iyo = iy - mbinylo; + izo = iz - mbinzlo; + + return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + } + private: double bboxlo_[3],bboxhi_[3]; -- GitLab From e42678ed517d8bc95f16da08329a2ae63bffe7bb Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 26 Jan 2017 16:20:12 -0500 Subject: [PATCH 128/337] USER-DPD: track & use the extent of the local atoms in the bins --- src/USER-DPD/nbin_ssa.cpp | 73 ++++++++++++++-------- src/USER-DPD/nbin_ssa.h | 16 +++-- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 49 ++++++++++----- src/neigh_list.h | 1 + 4 files changed, 93 insertions(+), 46 deletions(-) diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 82cf6e7cac..321baf771a 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -30,22 +30,24 @@ using namespace LAMMPS_NS; NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) { maxbin_ssa = 0; - bins_ssa = NULL; - maxhead_ssa = 0; - binhead_ssa = NULL; - for (int i = 0; i < 9; i++) gairhead_ssa[i] = -1; + binlist_ssa = NULL; + binct_ssa = NULL; + for (int i = 0; i < 9; i++) { + gairhead_ssa[i] = -1; + gairct_ssa[i] = 0; + } } NBinSSA::~NBinSSA() { - memory->destroy(bins_ssa); - memory->destroy(binhead_ssa); + memory->destroy(binlist_ssa); + memory->destroy(binct_ssa); } /* ---------------------------------------------------------------------- bin owned and ghost atoms for the Shardlow Splitting Algorithm (SSA) - local atoms are in distinct bins (binhead_ssa) from the ghosts - ghost atoms are in distinct bins (gbinhead_ssa) from the locals + local atoms are in distinct bins (binhead[]) from the ghosts + ghost atoms are "binned" in gairhead_ssa[] instead ghosts which are not in an Active Interaction Region (AIR) are skipped ------------------------------------------------------------------------- */ @@ -58,6 +60,7 @@ void NBinSSA::bin_atoms() double **x = atom->x; int *mask = atom->mask; int *ssaAIR = atom->ssaAIR; + int xbin,ybin,zbin; last_bin = update->ntimestep; @@ -66,10 +69,13 @@ void NBinSSA::bin_atoms() for (i = 0; i < 9; i++) { gairhead_ssa[i] = -1; + gairct_ssa[i] = 0; } for (i = 0; i < mbins; i++) { - binhead_ssa[i] = -1; + binhead[i] = -1; + binlist_ssa[i] = -1; + binct_ssa[i] = 0; } // bin in reverse order so linked list will be in forward order @@ -81,23 +87,34 @@ void NBinSSA::bin_atoms() ibin = ssaAIR[i]; if (ibin < 2) continue; // skip ghost atoms not in AIR if (mask[i] & bitmask) { - bins_ssa[i] = gairhead_ssa[ibin]; + bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; + ++(gairct_ssa[ibin]); } } } else { for (i = nall-1; i >= nlocal; i--) { ibin = ssaAIR[i]; if (ibin < 2) continue; // skip ghost atoms not in AIR - bins_ssa[i] = gairhead_ssa[ibin]; + bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; + ++(gairct_ssa[ibin]); } } for (i = nlocal-1; i >= 0; i--) { - ibin = coord2bin(x[i][0], x[i][1], x[i][2]); - bins_ssa[i] = binhead_ssa[ibin]; - binhead_ssa[ibin] = i; + ibin = coord2bin(x[i][0], x[i][1], x[i][2], xbin, ybin, zbin); + // Find the bounding box of the local atoms in the bins + if (xbin < lbinxlo) lbinxlo = xbin; + if (xbin >= lbinxhi) lbinxhi = xbin + 1; + if (ybin < lbinylo) lbinylo = ybin; + if (ybin >= lbinyhi) lbinyhi = ybin + 1; + if (zbin < lbinzlo) lbinzlo = zbin; + if (zbin >= lbinzhi) lbinzhi = zbin + 1; + bins[i] = binhead[ibin]; + binhead[ibin] = i; + ++(binct_ssa[ibin]); } + } /* ---------------------------------------------------------------------- */ @@ -106,17 +123,21 @@ void NBinSSA::bin_atoms_setup(int nall) { NBinStandard::bin_atoms_setup(nall); // Setup the parent class's data too - if (mbins > maxhead_ssa) { - maxhead_ssa = mbins; - memory->destroy(binhead_ssa); - memory->create(binhead_ssa,maxhead_ssa,"binhead_ssa"); + if (mbins > maxbin_ssa) { + maxbin_ssa = mbins; + memory->destroy(binlist_ssa); + memory->destroy(binct_ssa); + memory->create(binlist_ssa,maxbin_ssa,"binlist_ssa"); + memory->create(binct_ssa,maxbin_ssa,"binct_ssa"); } - if (nall > maxbin_ssa) { - maxbin_ssa = nall; - memory->destroy(bins_ssa); - memory->create(bins_ssa,maxbin_ssa,"bins_ssa"); - } + // Clear the local bin extent bounding box. + lbinxlo = mbinx - 1; // Safe to = stencil->sx + 1 + lbinylo = mbiny - 1; // Safe to = stencil->sy + 1 + lbinzlo = mbinz - 1; // Safe to = stencil->sz + 1 + lbinxhi = 0; // Safe to = mbinx - stencil->sx - 1 + lbinyhi = 0; // Safe to = mbiny - stencil->sy - 1 + lbinzhi = 0; // Safe to = mbinz - stencil->sz - 1 } /* ---------------------------------------------------------------------- */ @@ -125,9 +146,9 @@ bigint NBinSSA::memory_usage() { bigint bytes = NBinStandard::memory_usage(); // Count the parent's usage too - if (maxbin_ssa) bytes += memory->usage(bins_ssa,maxbin_ssa); - if (maxhead_ssa) { - bytes += memory->usage(binhead_ssa,maxhead_ssa); + if (maxbin_ssa) { + bytes += memory->usage(binlist_ssa,maxbin_ssa); + bytes += memory->usage(binct_ssa,maxbin_ssa); } return bytes; } diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 75766ebcd2..48694370b9 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -29,11 +29,19 @@ namespace LAMMPS_NS { class NBinSSA : public NBinStandard { public: - int *bins_ssa; // index of next atom in each bin - int maxbin_ssa; // size of bins_ssa array - int *binhead_ssa; // index of 1st local atom in each bin + int *binlist_ssa; // index in neighlist of 1st local atom in each bin + int *binct_ssa; // count of local atoms in each bin int gairhead_ssa[9]; // index of 1st ghost atom in each AIR - int maxhead_ssa; // size of binhead_ssa and gbinhead_ssa arrays + int gairct_ssa[9]; // count of ghost atoms in each AIR + int maxbin_ssa; // size of binlist_ssa and binct_ssa arrays + + // Bounds of the local atoms in the binhead array + int lbinxlo; // lowest local bin x-dim coordinate + int lbinylo; // lowest local bin y-dim coordinate + int lbinzlo; // lowest local bin z-dim coordinate + int lbinxhi; // highest local bin x-dim coordinate + int lbinyhi; // highest local bin y-dim coordinate + int lbinzhi; // highest local bin z-dim coordinate NBinSSA(class LAMMPS *); ~NBinSSA(); diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 4c9dc95308..f0860cba4b 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -79,20 +79,32 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) NBinSSA *nb_ssa = dynamic_cast(nb); if (!nb_ssa) error->one(FLERR, "NBin wasn't a NBinSSA object"); - int *bins_ssa = nb_ssa->bins_ssa; - int *binhead_ssa = nb_ssa->binhead_ssa; + int *bins = nb_ssa->bins; + int *binhead = nb_ssa->binhead; + int *binlist_ssa = nb_ssa->binlist_ssa; + int *binct_ssa = nb_ssa->binct_ssa; int *gairhead_ssa = &(nb_ssa->gairhead_ssa[0]); int inum = 0; int gnum = 0; int xbin,ybin,zbin,xbin2,ybin2,zbin2; int **stencilxyz = ns_ssa->stencilxyz; + int lbinxlo = nb_ssa->lbinxlo; + int lbinxhi = nb_ssa->lbinxhi; + int lbinylo = nb_ssa->lbinylo; + int lbinyhi = nb_ssa->lbinyhi; + int lbinzlo = nb_ssa->lbinzlo; + int lbinzhi = nb_ssa->lbinzhi; ipage->reset(); - // loop over owned atoms, storing half of the neighbors - - for (i = 0; i < nlocal; i++) { + // loop over bins with local atoms, storing half of the neighbors + for (zbin = lbinzlo; zbin < lbinzhi; zbin++) { + for (ybin = lbinylo; ybin < lbinyhi; ybin++) { + for (xbin = lbinxlo; xbin < lbinxhi; xbin++) { + ibin = zbin*mbiny*mbinx + ybin*mbinx + xbin; + binlist_ssa[ibin] = inum; // record where ibin starts in ilist + for (i = binhead[ibin]; i >= 0; i = bins[i]) { n = 0; neighptr = ipage->vget(); @@ -109,7 +121,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) // loop over rest of local atoms in i's bin // just store them, since j is beyond i in linked list - for (j = bins_ssa[i]; j >= 0; j = bins_ssa[j]) { + for (j = bins[i]; j >= 0; j = bins[j]) { jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; @@ -136,13 +148,11 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } } - ibin = coord2bin(x[i]); - // loop over all local atoms in other bins in "half" stencil for (k = 0; k < nstencil_half; k++) { - for (j = binhead_ssa[ibin+stencil[k]]; j >= 0; - j = bins_ssa[j]) { + for (j = binhead[ibin+stencil[k]]; j >= 0; + j = bins[j]) { jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; @@ -177,13 +187,20 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } + // verify count of atoms in ibin + if (binct_ssa[ibin] != (inum - binlist_ssa[ibin])) + error->one(FLERR,"binct_ssa didn't agree with lenght in ilist"); + } + } + } list->inum = inum; // loop over AIR ghost atoms, storing their local neighbors // since these are ghosts, must check if stencil bin is out of bounds for (int airnum = 2; airnum <= 8; airnum++) { - for (i = gairhead_ssa[airnum]; i >= 0; i = bins_ssa[i]) { + list->AIRct_ssa[airnum - 1] = nb_ssa->gairct_ssa[airnum]; + for (i = gairhead_ssa[airnum]; i >= 0; i = bins[i]) { n = 0; neighptr = ipage->vget(); @@ -205,11 +222,11 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) xbin2 = xbin + stencilxyz[k][0]; ybin2 = ybin + stencilxyz[k][1]; zbin2 = zbin + stencilxyz[k][2]; - // since we only care about ghost to local neighbors, these "bounds" could be inset - if (xbin2 < 0 || xbin2 >= mbinx || - ybin2 < 0 || ybin2 >= mbiny || - zbin2 < 0 || zbin2 >= mbinz) continue; - for (j = binhead_ssa[ibin+stencil[k]]; j >= 0; j = bins_ssa[j]) { + // Skip it if this bin is outside the extent of local bins + if (xbin2 < lbinxlo || xbin2 >= lbinxhi || + ybin2 < lbinylo || ybin2 >= lbinyhi || + zbin2 < lbinzlo || zbin2 >= lbinzhi) continue; + for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) { jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; diff --git a/src/neigh_list.h b/src/neigh_list.h index 9a77a0311d..7649245e99 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -80,6 +80,7 @@ class NeighList : protected Pointers { // USER-DPD package and Shardlow Splitting Algorithm (SSA) support + int AIRct_ssa[8]; // count of how many atoms in each AIR uint16_t (*ndxAIR_ssa)[8]; // for each atom, last neighbor index of each AIR // methods -- GitLab From e9d46f4e7acb79d57c982f59cbcd335e96beb10e Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 27 Jan 2017 12:31:13 -0500 Subject: [PATCH 129/337] USER-DPD: Correct an error message typo. --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index f0860cba4b..b9306ee3b1 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -189,7 +189,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } // verify count of atoms in ibin if (binct_ssa[ibin] != (inum - binlist_ssa[ibin])) - error->one(FLERR,"binct_ssa didn't agree with lenght in ilist"); + error->one(FLERR,"binct_ssa didn't agree with length in ilist"); } } } -- GitLab From fb279a87f5eac44e02319e4464a05fa62aa87794 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 27 Jan 2017 13:24:46 -0500 Subject: [PATCH 130/337] USER-DPD: properly compute AIRct_ssa values, and use them in fix_shardlow. Eliminates last use of per-atom ssaAIR values within initial_integrate() --- src/USER-DPD/fix_shardlow.cpp | 36 ++++++++++++++-------- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 8 +++-- 2 files changed, 29 insertions(+), 15 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 56597697f7..9253d17317 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -538,24 +538,34 @@ void FixShardlow::initial_integrate(int vflag) dtsqrt = sqrt(update->dt); ii = 0; - //Loop over all 14 directions (8 stages) - for (airnum = 1; airnum <=8; airnum++){ + // process neighbors in the local AIR + while (ii < inum) { + i = ilist[ii]; + int len = list->numneigh[i]; + if (len > 0) { + if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); + else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); + } + ii++; + } - if (airnum > 1) { - // Communicate the updated velocities to all nodes - comm->forward_comm_fix(this); + ii = inum; + //Loop over all 13 outward directions (7 stages) + for (airnum = 1; airnum <=7; airnum++){ + int ct = list->AIRct_ssa[airnum]; - if(useDPDE){ - // Zero out the ghosts' uCond & uMech to be used as delta accumulators - memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost); - memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost); - } + // Communicate the updated velocities to all nodes + comm->forward_comm_fix(this); + + if(useDPDE){ + // Zero out the ghosts' uCond & uMech to be used as delta accumulators + memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost); + memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost); } // process neighbors in this AIR - while (ii < anum) { + while (ct-- > 0) { i = ilist[ii]; - if (atom->ssaAIR[i] > airnum) break; /* done with curent AIR */ int len = list->numneigh[i]; if (len > 0) { if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); @@ -565,7 +575,7 @@ void FixShardlow::initial_integrate(int vflag) } // Communicate the ghost deltas to the atom owners - if (airnum > 1) comm->reverse_comm_fix(this); + comm->reverse_comm_fix(this); } //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index b9306ee3b1..cc107a55c4 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -199,7 +199,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) // loop over AIR ghost atoms, storing their local neighbors // since these are ghosts, must check if stencil bin is out of bounds for (int airnum = 2; airnum <= 8; airnum++) { - list->AIRct_ssa[airnum - 1] = nb_ssa->gairct_ssa[airnum]; + int locAIRct = 0; for (i = gairhead_ssa[airnum]; i >= 0; i = bins[i]) { n = 0; neighptr = ipage->vget(); @@ -254,13 +254,17 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } } - if (n > 0) ilist[inum + (gnum++)] = i; + if (n > 0) { + ilist[inum + (gnum++)] = i; + ++locAIRct; + } firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); if (ipage->status()) error->one(FLERR,"Neighbor (ghost) list overflow, boost neigh_modify one"); } + list->AIRct_ssa[airnum - 1] = locAIRct; } list->gnum = gnum; } -- GitLab From 3dddeef365cfcab63e909d8388cc0f674419f6cd Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 27 Jan 2017 14:02:56 -0500 Subject: [PATCH 131/337] USER-DPD: remove unneeded gairct_ssa[] & anum vars, and some > 0 guards --- src/USER-DPD/fix_shardlow.cpp | 15 +++++---------- src/USER-DPD/nbin_ssa.cpp | 4 ---- src/USER-DPD/nbin_ssa.h | 1 - src/USER-DPD/npair_half_bin_newton_ssa.cpp | 9 ++++----- 4 files changed, 9 insertions(+), 20 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 9253d17317..4fa323a9d8 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -499,7 +499,7 @@ void FixShardlow::ssa_update_dpde( void FixShardlow::initial_integrate(int vflag) { - int i,ii,inum,anum; + int i,ii,inum; int *ilist; int nlocal = atom->nlocal; @@ -532,7 +532,6 @@ void FixShardlow::initial_integrate(int vflag) v_t0 = (double (*)[3]) memory->smalloc(sizeof(double)*3*nghost, "FixShardlow:v_t0"); inum = list->inum; - anum = inum + list->gnum; ilist = list->ilist; dtsqrt = sqrt(update->dt); @@ -542,10 +541,8 @@ void FixShardlow::initial_integrate(int vflag) while (ii < inum) { i = ilist[ii]; int len = list->numneigh[i]; - if (len > 0) { - if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); - else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); - } + if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); + else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); ii++; } @@ -567,10 +564,8 @@ void FixShardlow::initial_integrate(int vflag) while (ct-- > 0) { i = ilist[ii]; int len = list->numneigh[i]; - if (len > 0) { - if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); - else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); - } + if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); + else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); ii++; } diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 321baf771a..7ea2117300 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -34,7 +34,6 @@ NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) binct_ssa = NULL; for (int i = 0; i < 9; i++) { gairhead_ssa[i] = -1; - gairct_ssa[i] = 0; } } @@ -69,7 +68,6 @@ void NBinSSA::bin_atoms() for (i = 0; i < 9; i++) { gairhead_ssa[i] = -1; - gairct_ssa[i] = 0; } for (i = 0; i < mbins; i++) { @@ -89,7 +87,6 @@ void NBinSSA::bin_atoms() if (mask[i] & bitmask) { bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; - ++(gairct_ssa[ibin]); } } } else { @@ -98,7 +95,6 @@ void NBinSSA::bin_atoms() if (ibin < 2) continue; // skip ghost atoms not in AIR bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; - ++(gairct_ssa[ibin]); } } for (i = nlocal-1; i >= 0; i--) { diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 48694370b9..4ec376200c 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -32,7 +32,6 @@ class NBinSSA : public NBinStandard { int *binlist_ssa; // index in neighlist of 1st local atom in each bin int *binct_ssa; // count of local atoms in each bin int gairhead_ssa[9]; // index of 1st ghost atom in each AIR - int gairct_ssa[9]; // count of ghost atoms in each AIR int maxbin_ssa; // size of binlist_ssa and binct_ssa arrays // Bounds of the local atoms in the binhead array diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index cc107a55c4..ccc41d1fc4 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -180,21 +180,20 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } } - ilist[inum++] = i; + if (n > 0) { + ilist[inum++] = i; + } firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } - // verify count of atoms in ibin - if (binct_ssa[ibin] != (inum - binlist_ssa[ibin])) - error->one(FLERR,"binct_ssa didn't agree with length in ilist"); } } } - list->inum = inum; + list->AIRct_ssa[0] = list->inum = inum; // loop over AIR ghost atoms, storing their local neighbors // since these are ghosts, must check if stencil bin is out of bounds -- GitLab From f73c9a43aba9b5ff0837360ea7c3d4925906e5f6 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 27 Jan 2017 16:45:15 -0500 Subject: [PATCH 132/337] USER-DPD: remove broken code for building SSA half neighbor list from full --- src/USER-DPD/npair_halffull_newton_ssa.cpp | 136 --------------------- src/USER-DPD/npair_halffull_newton_ssa.h | 44 ------- 2 files changed, 180 deletions(-) delete mode 100644 src/USER-DPD/npair_halffull_newton_ssa.cpp delete mode 100644 src/USER-DPD/npair_halffull_newton_ssa.h diff --git a/src/USER-DPD/npair_halffull_newton_ssa.cpp b/src/USER-DPD/npair_halffull_newton_ssa.cpp deleted file mode 100644 index d0be1685b6..0000000000 --- a/src/USER-DPD/npair_halffull_newton_ssa.cpp +++ /dev/null @@ -1,136 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: - James Larentzos and Timothy I. Mattox (Engility Corporation) -------------------------------------------------------------------------- */ - -#include "npair_halffull_newton_ssa.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "atom.h" -#include "atom_vec.h" -#include "molecule.h" -#include "domain.h" -#include "my_page.h" -#include "error.h" - -using namespace LAMMPS_NS; - -// allocate space for static class variable -// prototype for non-class function - -static int *ssaAIRptr; -static int cmp_ssaAIR(const void *, const void *); - -/* ---------------------------------------------------------------------- */ - -NPairHalffullNewtonSSA::NPairHalffullNewtonSSA(LAMMPS *lmp) : NPair(lmp) {} - -/* ---------------------------------------------------------------------- - build half list from full list for use by Shardlow Spliting Algorithm - pair stored once if i,j are both owned and i < j - if j is ghost, only store if j coords are "above and to the right" of i - works if full list is a skip list -------------------------------------------------------------------------- */ - -void NPairHalffullNewtonSSA::build(NeighList *list) -{ - int i,j,ii,jj,n,jnum,joriginal; - int *neighptr,*jlist; - - int nlocal = atom->nlocal; - int *ssaAIR = atom->ssaAIR; - - int *ilist = list->ilist; - int *numneigh = list->numneigh; - int **firstneigh = list->firstneigh; - MyPage *ipage = list->ipage; - - int *ilist_full = list->listfull->ilist; - int *numneigh_full = list->listfull->numneigh; - int **firstneigh_full = list->listfull->firstneigh; - int inum_full = list->listfull->inum; - - int inum = 0; - - error->one(FLERR,"NPairHalffullNewtonSSA not yet implemented for ghosts with neighbors."); - return; - - ipage->reset(); - - // loop over parent full list - - for (ii = 0; ii < inum_full; ii++) { - int AIRct[8] = { 0 }; - n = 0; - neighptr = ipage->vget(); - - i = ilist_full[ii]; - - // loop over full neighbor list - - jlist = firstneigh_full[i]; - jnum = numneigh_full[i]; - - for (jj = 0; jj < jnum; jj++) { - joriginal = jlist[jj]; - j = joriginal & NEIGHMASK; - if (j < nlocal) { - if (i > j) continue; - ++(AIRct[0]); - } else { - if (ssaAIR[j] < 2) continue; // skip ghost atoms not in AIR - ++(AIRct[ssaAIR[j] - 1]); - } - neighptr[n++] = joriginal; - } - - ilist[inum++] = i; - firstneigh[i] = neighptr; - numneigh[i] = n; - ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); - - // sort the locals+ghosts in the neighbor list by their ssaAIR number - - ssaAIRptr = atom->ssaAIR; - qsort(&(neighptr[0]), n, sizeof(int), cmp_ssaAIR); - - // do a prefix sum on the counts to turn them into indexes - - list->ndxAIR_ssa[i][0] = AIRct[0]; - for (int ndx = 1; ndx < 8; ++ndx) { - list->ndxAIR_ssa[i][ndx] = AIRct[ndx] + list->ndxAIR_ssa[i][ndx - 1]; - } - } - - list->inum = inum; -} - -/* ---------------------------------------------------------------------- - comparison function invoked by qsort() - accesses static class member ssaAIRptr, set before call to qsort() -------------------------------------------------------------------------- */ - -static int cmp_ssaAIR(const void *iptr, const void *jptr) -{ - int i = NEIGHMASK & *((int *) iptr); - int j = NEIGHMASK & *((int *) jptr); - if (ssaAIRptr[i] < ssaAIRptr[j]) return -1; - if (ssaAIRptr[i] > ssaAIRptr[j]) return 1; - return 0; -} - diff --git a/src/USER-DPD/npair_halffull_newton_ssa.h b/src/USER-DPD/npair_halffull_newton_ssa.h deleted file mode 100644 index 03903815b1..0000000000 --- a/src/USER-DPD/npair_halffull_newton_ssa.h +++ /dev/null @@ -1,44 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef NPAIR_CLASS - -NPairStyle(halffull/newton/ssa, - NPairHalffullNewtonSSA, - NP_HALF_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_NEWTON | - NP_ORTHO | NP_TRI | NP_SSA) - -#else - -#ifndef LMP_NPAIR_HALFFULL_NEWTON_SSA_H -#define LMP_NPAIR_HALFFULL_NEWTON_SSA_H - -#include "npair.h" - -namespace LAMMPS_NS { - -class NPairHalffullNewtonSSA : public NPair { - public: - NPairHalffullNewtonSSA(class LAMMPS *); - ~NPairHalffullNewtonSSA() {} - void build(class NeighList *); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -*/ -- GitLab From 641bb4bb16c8f852af189ba1e71cd7b035e0c8e2 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 27 Jan 2017 16:47:19 -0500 Subject: [PATCH 133/337] USER-DPD: remove use of ssaAIR[], move coord2ssaAIR() to nbin_ssa.cpp Saves an int per atom and ghost, also simplifies and reduces code size. --- src/USER-DPD/fix_shardlow.cpp | 116 ---------------------------------- src/USER-DPD/fix_shardlow.h | 13 ---- src/USER-DPD/nbin_ssa.cpp | 40 +++++++++++- src/USER-DPD/nbin_ssa.h | 1 + 4 files changed, 38 insertions(+), 132 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 4fa323a9d8..05bf1602f9 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -109,26 +109,12 @@ FixShardlow::FixShardlow(LAMMPS *lmp, int narg, char **arg) : if(pairDPD == NULL && pairDPDE == NULL) error->all(FLERR,"Must use pair_style dpd/fdt or dpd/fdt/energy with fix shardlow"); - // Setup the ssaAIR array - atom->ssaAIR = NULL; - grow_arrays(atom->nmax); - memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal); - - // Setup callbacks for maintaining atom->ssaAIR[] - atom->add_callback(0); // grow (aka exchange) - atom->add_callback(1); // restart - atom->add_callback(2); // border } /* ---------------------------------------------------------------------- */ FixShardlow::~FixShardlow() { - atom->delete_callback(id, 0); - atom->delete_callback(id, 1); - atom->delete_callback(id, 2); - - memory->destroy(atom->ssaAIR); } /* ---------------------------------------------------------------------- */ @@ -137,7 +123,6 @@ int FixShardlow::setmask() { int mask = 0; mask |= INITIAL_INTEGRATE; - mask |= PRE_EXCHANGE | MIN_PRE_EXCHANGE; return mask; } @@ -161,27 +146,6 @@ void FixShardlow::init_list(int id, NeighList *ptr) /* ---------------------------------------------------------------------- */ -void FixShardlow::pre_exchange() -{ - memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal); -} - -/* ---------------------------------------------------------------------- */ - -void FixShardlow::setup_pre_exchange() -{ - memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal); -} - -/* ---------------------------------------------------------------------- */ - -void FixShardlow::min_pre_exchange() -{ - memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal); -} - -/* ---------------------------------------------------------------------- */ - void FixShardlow::setup(int vflag) { bool fixShardlow = false; @@ -659,91 +623,11 @@ void FixShardlow::unpack_reverse_comm(int n, int *list, double *buf) } } -/* ---------------------------------------------------------------------- - convert atom coords into the ssa active interaction region number -------------------------------------------------------------------------- */ - -int FixShardlow::coord2ssaAIR(double *x) -{ - int ix, iy, iz; - - ix = iy = iz = 0; - if (x[2] < domain->sublo[2]) iz = -1; - if (x[2] >= domain->subhi[2]) iz = 1; - if (x[1] < domain->sublo[1]) iy = -1; - if (x[1] >= domain->subhi[1]) iy = 1; - if (x[0] < domain->sublo[0]) ix = -1; - if (x[0] >= domain->subhi[0]) ix = 1; - - if(iz < 0){ - return -1; - } else if(iz == 0){ - if( iy<0 ) return -1; // bottom left/middle/right - if( (iy==0) && (ix<0) ) return -1; // left atoms - if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms - if( (iy==0) && (ix>0) ) return 3; // Right atoms - if( (iy>0) && (ix==0) ) return 2; // Top-middle atoms - if( (iy>0) && (ix!=0) ) return 4; // Top-right and top-left atoms - } else { // iz > 0 - if((ix==0) && (iy==0)) return 5; // Back atoms - if((ix==0) && (iy!=0)) return 6; // Top-back and bottom-back atoms - if((ix!=0) && (iy==0)) return 7; // Left-back and right-back atoms - if((ix!=0) && (iy!=0)) return 8; // Back corner atoms - } - - return -2; -} - /* ---------------------------------------------------------------------- */ -void FixShardlow::grow_arrays(int nmax) -{ - memory->grow(atom->ssaAIR,nmax,"fix_shardlow:ssaAIR"); -} - -void FixShardlow::copy_arrays(int i, int j, int delflag) -{ - atom->ssaAIR[j] = atom->ssaAIR[i]; -} - -void FixShardlow::set_arrays(int i) -{ - atom->ssaAIR[i] = 0; /* coord2ssaAIR(x[i]) */ -} - -int FixShardlow::pack_border(int n, int *list, double *buf) -{ - for (int i = 0; i < n; i++) { - int j = list[i]; - if (atom->ssaAIR[j] == 0) atom->ssaAIR[j] = 1; // not purely local anymore - } - return 0; -} - -int FixShardlow::unpack_border(int n, int first, double *buf) -{ - int i,last = first + n; - for (i = first; i < last; i++) { - atom->ssaAIR[i] = coord2ssaAIR(atom->x[i]); - } - return 0; -} - -int FixShardlow::unpack_exchange(int i, double *buf) -{ - atom->ssaAIR[i] = 0; /* coord2ssaAIR(x[i]) */ - return 0; -} - -void FixShardlow::unpack_restart(int i, int nth) -{ - atom->ssaAIR[i] = 0; /* coord2ssaAIR(x[i]) */ -} - double FixShardlow::memory_usage() { double bytes = 0.0; - bytes += memory->usage(atom->ssaAIR,atom->nmax); bytes += sizeof(double)*3*atom->nghost; // v_t0[] return bytes; } diff --git a/src/USER-DPD/fix_shardlow.h b/src/USER-DPD/fix_shardlow.h index 2ffb96ae7c..6fd438b8f0 100644 --- a/src/USER-DPD/fix_shardlow.h +++ b/src/USER-DPD/fix_shardlow.h @@ -35,18 +35,6 @@ class FixShardlow : public Fix { virtual void init_list(int, class NeighList *); virtual void setup(int); virtual void initial_integrate(int); - void setup_pre_exchange(); - void pre_exchange(); - void min_pre_exchange(); - - void grow_arrays(int); - void copy_arrays(int, int, int); - void set_arrays(int); - - int pack_border(int, int *, double *); - int unpack_border(int, int, double *); - int unpack_exchange(int, double *); - void unpack_restart(int, int); double memory_usage(); @@ -63,7 +51,6 @@ class FixShardlow : public Fix { private: double dtsqrt; // = sqrt(update->dt); - int coord2ssaAIR(double *); // map atom coord to an AIR number void ssa_update_dpd(int, int *, int); // Constant Temperature void ssa_update_dpde(int, int *, int); // Constant Energy diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 7ea2117300..25a2fb3b35 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -20,6 +20,7 @@ #include "atom.h" #include "update.h" #include "group.h" +#include "domain.h" #include "memory.h" #include "error.h" @@ -58,7 +59,6 @@ void NBinSSA::bin_atoms() if (includegroup) nlocal = atom->nfirst; double **x = atom->x; int *mask = atom->mask; - int *ssaAIR = atom->ssaAIR; int xbin,ybin,zbin; last_bin = update->ntimestep; @@ -82,7 +82,7 @@ void NBinSSA::bin_atoms() int bitmask = group->bitmask[includegroup]; int nowned = atom->nlocal; // NOTE: nlocal was set to atom->nfirst above for (i = nall-1; i >= nowned; i--) { - ibin = ssaAIR[i]; + ibin = coord2ssaAIR(x[i]); if (ibin < 2) continue; // skip ghost atoms not in AIR if (mask[i] & bitmask) { bins[i] = gairhead_ssa[ibin]; @@ -91,7 +91,7 @@ void NBinSSA::bin_atoms() } } else { for (i = nall-1; i >= nlocal; i--) { - ibin = ssaAIR[i]; + ibin = coord2ssaAIR(x[i]); if (ibin < 2) continue; // skip ghost atoms not in AIR bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; @@ -148,3 +148,37 @@ bigint NBinSSA::memory_usage() } return bytes; } + +/* ---------------------------------------------------------------------- + convert atom coords into the ssa active interaction region number +------------------------------------------------------------------------- */ +int NBinSSA::coord2ssaAIR(const double *x) +{ + int ix, iy, iz; + + ix = iy = iz = 0; + if (x[2] < domain->sublo[2]) iz = -1; + if (x[2] >= domain->subhi[2]) iz = 1; + if (x[1] < domain->sublo[1]) iy = -1; + if (x[1] >= domain->subhi[1]) iy = 1; + if (x[0] < domain->sublo[0]) ix = -1; + if (x[0] >= domain->subhi[0]) ix = 1; + + if(iz < 0){ + return -1; + } else if(iz == 0){ + if( iy<0 ) return -1; // bottom left/middle/right + if( (iy==0) && (ix<0) ) return -1; // left atoms + if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms + if( (iy==0) && (ix>0) ) return 3; // Right atoms + if( (iy>0) && (ix==0) ) return 2; // Top-middle atoms + if( (iy>0) && (ix!=0) ) return 4; // Top-right and top-left atoms + } else { // iz > 0 + if((ix==0) && (iy==0)) return 5; // Back atoms + if((ix==0) && (iy!=0)) return 6; // Top-back and bottom-back atoms + if((ix!=0) && (iy==0)) return 7; // Left-back and right-back atoms + if((ix!=0) && (iy!=0)) return 8; // Back corner atoms + } + + return -2; +} diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 4ec376200c..5db5a0fa41 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -155,6 +155,7 @@ class NBinSSA : public NBinStandard { } private: + int coord2ssaAIR(const double *); // map atom coord to an AIR number double bboxlo_[3],bboxhi_[3]; }; -- GitLab From ce2da5068b6e77c5a508e554ab824dc54328bd21 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 30 Jan 2017 13:01:28 -0500 Subject: [PATCH 134/337] USER-DPD: renumber AIRs back to 1-7 for ghosts, and just 0 for locals. This removes the the distinction between pure and impure locals. Pure and impure locals messed up the directionality of half neighbor lists, which turns out is crucial to the approach for SSA with kokkos. --- src/USER-DPD/nbin_ssa.cpp | 22 +++++++++++----------- src/USER-DPD/nbin_ssa.h | 2 +- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 4 ++-- 3 files changed, 14 insertions(+), 14 deletions(-) diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 25a2fb3b35..7e603af714 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -33,7 +33,7 @@ NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) maxbin_ssa = 0; binlist_ssa = NULL; binct_ssa = NULL; - for (int i = 0; i < 9; i++) { + for (int i = 0; i < 8; i++) { gairhead_ssa[i] = -1; } } @@ -66,7 +66,7 @@ void NBinSSA::bin_atoms() bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2]; bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2]; - for (i = 0; i < 9; i++) { + for (i = 0; i < 8; i++) { gairhead_ssa[i] = -1; } @@ -83,7 +83,7 @@ void NBinSSA::bin_atoms() int nowned = atom->nlocal; // NOTE: nlocal was set to atom->nfirst above for (i = nall-1; i >= nowned; i--) { ibin = coord2ssaAIR(x[i]); - if (ibin < 2) continue; // skip ghost atoms not in AIR + if (ibin < 1) continue; // skip ghost atoms not in AIR if (mask[i] & bitmask) { bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; @@ -92,7 +92,7 @@ void NBinSSA::bin_atoms() } else { for (i = nall-1; i >= nlocal; i--) { ibin = coord2ssaAIR(x[i]); - if (ibin < 2) continue; // skip ghost atoms not in AIR + if (ibin < 1) continue; // skip ghost atoms not in AIR bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; } @@ -170,14 +170,14 @@ int NBinSSA::coord2ssaAIR(const double *x) if( iy<0 ) return -1; // bottom left/middle/right if( (iy==0) && (ix<0) ) return -1; // left atoms if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms - if( (iy==0) && (ix>0) ) return 3; // Right atoms - if( (iy>0) && (ix==0) ) return 2; // Top-middle atoms - if( (iy>0) && (ix!=0) ) return 4; // Top-right and top-left atoms + if( (iy==0) && (ix>0) ) return 2; // Right atoms + if( (iy>0) && (ix==0) ) return 1; // Top-middle atoms + if( (iy>0) && (ix!=0) ) return 3; // Top-right and top-left atoms } else { // iz > 0 - if((ix==0) && (iy==0)) return 5; // Back atoms - if((ix==0) && (iy!=0)) return 6; // Top-back and bottom-back atoms - if((ix!=0) && (iy==0)) return 7; // Left-back and right-back atoms - if((ix!=0) && (iy!=0)) return 8; // Back corner atoms + if((ix==0) && (iy==0)) return 4; // Back atoms + if((ix==0) && (iy!=0)) return 5; // Top-back and bottom-back atoms + if((ix!=0) && (iy==0)) return 6; // Left-back and right-back atoms + if((ix!=0) && (iy!=0)) return 7; // Back corner atoms } return -2; diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 5db5a0fa41..f26f8c77f0 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -31,7 +31,7 @@ class NBinSSA : public NBinStandard { int *binlist_ssa; // index in neighlist of 1st local atom in each bin int *binct_ssa; // count of local atoms in each bin - int gairhead_ssa[9]; // index of 1st ghost atom in each AIR + int gairhead_ssa[8]; // index of 1st ghost atom in each AIR int maxbin_ssa; // size of binlist_ssa and binct_ssa arrays // Bounds of the local atoms in the binhead array diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index ccc41d1fc4..f3b7094bd8 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -197,7 +197,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) // loop over AIR ghost atoms, storing their local neighbors // since these are ghosts, must check if stencil bin is out of bounds - for (int airnum = 2; airnum <= 8; airnum++) { + for (int airnum = 1; airnum <= 7; airnum++) { int locAIRct = 0; for (i = gairhead_ssa[airnum]; i >= 0; i = bins[i]) { n = 0; @@ -263,7 +263,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) if (ipage->status()) error->one(FLERR,"Neighbor (ghost) list overflow, boost neigh_modify one"); } - list->AIRct_ssa[airnum - 1] = locAIRct; + list->AIRct_ssa[airnum] = locAIRct; } list->gnum = gnum; } -- GitLab From ee83b755eae4f3167fd2ab8b50bbf86cab3407ee Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 30 Jan 2017 14:32:18 -0500 Subject: [PATCH 135/337] USER-DPD: Split the SSA stencil and neighbor list into subphases. NOTE: pair evaluation order changes, causing numerical differences! This enables processing neighbors in subphase groups that enforce a geometrical seperation of pairs, allowing greater parallelism once fix_shardlow (SSA) is converted to Kokkos. --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 58 +++++----- .../nstencil_half_bin_2d_newton_ssa.cpp | 54 +++++++-- .../nstencil_half_bin_3d_newton_ssa.cpp | 106 ++++++++++++++---- src/USER-DPD/nstencil_ssa.h | 2 +- 4 files changed, 163 insertions(+), 57 deletions(-) diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index f3b7094bd8..77b20966b0 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -74,7 +74,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) NStencilSSA *ns_ssa = dynamic_cast(ns); if (!ns_ssa) error->one(FLERR, "NStencil wasn't a NStencilSSA object"); - int nstencil_half = ns_ssa->nstencil_half; + int *nstencil_ssa = &(ns_ssa->nstencil_ssa[0]); int nstencil_full = ns_ssa->nstencil; NBinSSA *nb_ssa = dynamic_cast(nb); @@ -150,34 +150,38 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) // loop over all local atoms in other bins in "half" stencil - for (k = 0; k < nstencil_half; k++) { - for (j = binhead[ibin+stencil[k]]; j >= 0; - j = bins[j]) { - - jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - if (rsq <= cutneighsq[itype][jtype]) { - if (molecular) { - if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) neighptr[n++] = j; - else if (domain->minimum_image_check(delx,dely,delz)) - neighptr[n++] = j; - else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); - } else neighptr[n++] = j; + k = 0; + for (int subphase = 0; subphase < 4; subphase++) { + for (; k < nstencil_ssa[subphase]; k++) { + for (j = binhead[ibin+stencil[k]]; j >= 0; + j = bins[j]) { + + jtype = type[j]; + if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq <= cutneighsq[itype][jtype]) { + if (molecular) { + if (!moltemplate) + which = find_special(special[i],nspecial[i],tag[j]); + else if (imol >= 0) + which = find_special(onemols[imol]->special[iatom], + onemols[imol]->nspecial[iatom], + tag[j]-tagprev); + else which = 0; + if (which == 0) neighptr[n++] = j; + else if (domain->minimum_image_check(delx,dely,delz)) + neighptr[n++] = j; + else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); + } else neighptr[n++] = j; + } } } + list->ndxAIR_ssa[i][subphase] = n; // record end of this subphase } if (n > 0) { diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp index 254339bffc..af337a38c6 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp @@ -42,31 +42,69 @@ NStencilHalfBin2dNewtonSSA::NStencilHalfBin2dNewtonSSA(LAMMPS *lmp) : void NStencilHalfBin2dNewtonSSA::create() { int i,j,pos = 0; - + // Subphase 0: upper right front bins (red) for (j = 0; j <= sy; j++) - for (i = -sx; i <= sx; i++) - if (j > 0 || (j == 0 && i > 0)) + for (i = 0; i <= sx; i++) + if (j > 0 || i > 0) // skip the centroid if (bin_distance(i,j,0) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; } + nstencil_ssa[0] = pos; + + // Subphase 1: upper left front bins (light blue) + for (j = 1; j <= sy; j++) + for (i = -sx; i < 0; i++) + if (bin_distance(i,j,0) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = 0; + stencil[pos++] = j*mbinx + i; + } + nstencil_ssa[1] = pos; + + // Subphase 2: lower left front bins (blue) + nstencil_ssa[2] = pos; - nstencil_half = pos; // record where normal half stencil ends + // Subphase 3: lower right front bins (yellow) + nstencil_ssa[3] = pos; - // include additional bins for AIR ghosts only + // Now include additional bins for AIR ghosts, and impure-to-pure locals + // Subphase 4: upper right back bins (pink) + nstencil_ssa[4] = pos; + // Subphase 5: upper left back bins (light green) + nstencil_ssa[5] = pos; + + // Subphase 6: lower left back bins (purple) for (j = -sy; j <= 0; j++) - for (i = -sx; i <= sx; i++) { - if (j == 0 && i > 0) continue; + for (i = -sx; i < 0; i++) if (bin_distance(i,j,0) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; } - } + nstencil_ssa[6] = pos; + + // Subphase 7: lower right back bins (white) + for (j = -sy; j < 0; j++) + for (i = 0; i <= sx; i++) + if (bin_distance(i,j,0) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = 0; + stencil[pos++] = j*mbinx + i; + } + nstencil_ssa[7] = pos; + + // Also, include the centroid for the AIR ghosts. + stencilxyz[pos][0] = 0; + stencilxyz[pos][1] = 0; + stencilxyz[pos][2] = 0; + stencil[pos++] = 0; nstencil = pos; // record where full stencil ends } diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp index 1e2c18c66a..a2911a6d7b 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp @@ -42,45 +42,109 @@ NStencilHalfBin3dNewtonSSA::NStencilHalfBin3dNewtonSSA(LAMMPS *lmp) : void NStencilHalfBin3dNewtonSSA::create() { int i,j,k,pos = 0; - + // Subphase 0: upper right front bins (red) for (k = 0; k <= sz; k++) - for (j = -sy; j <= sy; j++) - for (i = -sx; i <= sx; i++) - if (k > 0 || j > 0 || (j == 0 && i > 0)) + for (j = 0; j <= sy; j++) + for (i = 0; i <= sx; i++) + if (k > 0 || j > 0 || i > 0) // skip the centroid if (bin_distance(i,j,k) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } + nstencil_ssa[0] = pos; - nstencil_half = pos; // record where normal half stencil ends + // Subphase 1: upper left front bins (light blue) + for (k = 0; k <= sz; k++) + for (j = 1; j <= sy; j++) + for (i = -sx; i < 0; i++) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; + stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } + nstencil_ssa[1] = pos; + + // Subphase 2: lower left front bins (blue) + for (k = 1; k <= sz; k++) + for (j = -sy; j <= 0; j++) + for (i = -sx; i < 0; i++) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; + stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } + nstencil_ssa[2] = pos; - // include additional bins for AIR ghosts only + // Subphase 3: lower right front bins (yellow) + for (k = 1; k <= sz; k++) + for (j = -sy; j < 0; j++) + for (i = 0; i <= sx; i++) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; + stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } + nstencil_ssa[3] = pos; + // Now include additional bins for AIR ghosts, and impure-to-pure locals + // Subphase 4: upper right back bins (pink) for (k = -sz; k < 0; k++) - for (j = -sy; j <= sy; j++) - for (i = -sx; i <= sx; i++) + for (j = 0; j <= sy; j++) + for (i = 0; i <= sx; i++) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; + stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } + nstencil_ssa[4] = pos; + + // Subphase 5: upper left back bins (light green) + for (k = -sz; k < 0; k++) + for (j = 1; j <= sy; j++) + for (i = -sx; i < 0; i++) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; + stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } + nstencil_ssa[5] = pos; + + // Subphase 6: lower left back bins (purple) + for (k = -sz; k <= 0; k++) + for (j = -sy; j <= 0; j++) + for (i = -sx; i < 0; i++) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; + stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } + nstencil_ssa[6] = pos; + + // Subphase 7: lower right back bins (white) + for (k = -sz; k <= 0; k++) + for (j = -sy; j < 0; j++) + for (i = 0; i <= sx; i++) if (bin_distance(i,j,k) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } + nstencil_ssa[7] = pos; - // For k==0, make sure to skip already included bins - - k = 0; - for (j = -sy; j <= 0; j++) - for (i = -sx; i <= sx; i++) { - if (j == 0 && i > 0) continue; - if (bin_distance(i,j,k) < cutneighmaxsq) { - stencilxyz[pos][0] = i; - stencilxyz[pos][1] = j; - stencilxyz[pos][2] = k; - stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; - } - } + // Also, include the centroid for the AIR ghosts. + stencilxyz[pos][0] = 0; + stencilxyz[pos][1] = 0; + stencilxyz[pos][2] = 0; + stencil[pos++] = 0; nstencil = pos; // record where full stencil ends } diff --git a/src/USER-DPD/nstencil_ssa.h b/src/USER-DPD/nstencil_ssa.h index e6dfce60f4..a5e3723271 100644 --- a/src/USER-DPD/nstencil_ssa.h +++ b/src/USER-DPD/nstencil_ssa.h @@ -24,7 +24,7 @@ class NStencilSSA : public NStencil { ~NStencilSSA() {} virtual void create() = 0; - int nstencil_half; // where the half stencil ends + int nstencil_ssa[8]; // last stencil index for each subphase }; } -- GitLab From be166cb5bf3743b0598009570d44cfe96b327979 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 30 Jan 2017 15:03:43 -0500 Subject: [PATCH 136/337] USER-DPD: Use subphases when processing AIR zero (locals) in SSA. NOTE: pair ordering was NOT changed, but tiny differences could occur. --- src/USER-DPD/fix_shardlow.cpp | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 05bf1602f9..4220760a9b 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -504,9 +504,14 @@ void FixShardlow::initial_integrate(int vflag) // process neighbors in the local AIR while (ii < inum) { i = ilist[ii]; - int len = list->numneigh[i]; - if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); - else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); + for (int subphase = 0; subphase < 4; subphase++) { + int start = (subphase > 0) ? list->ndxAIR_ssa[i][subphase - 1] : 0; + int len = list->ndxAIR_ssa[i][subphase] - start; + if (len > 0) { + if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][start]), len); + else ssa_update_dpd(i, &(list->firstneigh[i][start]), len); + } + } ii++; } -- GitLab From 52aaad907f356e6ab1e553512d343fcf641a547a Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 7 Feb 2017 12:18:27 -0500 Subject: [PATCH 137/337] USER-DPD: SSA with Kokkos: Reorder stencil subphases to make things easier. --- .../nstencil_half_bin_2d_newton_ssa.cpp | 16 ++++++------- .../nstencil_half_bin_3d_newton_ssa.cpp | 24 +++++++++---------- 2 files changed, 20 insertions(+), 20 deletions(-) diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp index af337a38c6..084d5b0602 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp @@ -65,10 +65,10 @@ void NStencilHalfBin2dNewtonSSA::create() } nstencil_ssa[1] = pos; - // Subphase 2: lower left front bins (blue) + // Subphase 2: lower right front bins (yellow) nstencil_ssa[2] = pos; - // Subphase 3: lower right front bins (yellow) + // Subphase 3: lower left front bins (blue) nstencil_ssa[3] = pos; // Now include additional bins for AIR ghosts, and impure-to-pure locals @@ -78,9 +78,9 @@ void NStencilHalfBin2dNewtonSSA::create() // Subphase 5: upper left back bins (light green) nstencil_ssa[5] = pos; - // Subphase 6: lower left back bins (purple) - for (j = -sy; j <= 0; j++) - for (i = -sx; i < 0; i++) + // Subphase 6: lower right back bins (white) + for (j = -sy; j < 0; j++) + for (i = 0; i <= sx; i++) if (bin_distance(i,j,0) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; @@ -89,9 +89,9 @@ void NStencilHalfBin2dNewtonSSA::create() } nstencil_ssa[6] = pos; - // Subphase 7: lower right back bins (white) - for (j = -sy; j < 0; j++) - for (i = 0; i <= sx; i++) + // Subphase 7: lower left back bins (purple) + for (j = -sy; j <= 0; j++) + for (i = -sx; i < 0; i++) if (bin_distance(i,j,0) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp index a2911a6d7b..1741a1e847 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp @@ -67,10 +67,10 @@ void NStencilHalfBin3dNewtonSSA::create() } nstencil_ssa[1] = pos; - // Subphase 2: lower left front bins (blue) + // Subphase 2: lower right front bins (yellow) for (k = 1; k <= sz; k++) - for (j = -sy; j <= 0; j++) - for (i = -sx; i < 0; i++) + for (j = -sy; j < 0; j++) + for (i = 0; i <= sx; i++) if (bin_distance(i,j,k) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; @@ -79,10 +79,10 @@ void NStencilHalfBin3dNewtonSSA::create() } nstencil_ssa[2] = pos; - // Subphase 3: lower right front bins (yellow) + // Subphase 3: lower left front bins (blue) for (k = 1; k <= sz; k++) - for (j = -sy; j < 0; j++) - for (i = 0; i <= sx; i++) + for (j = -sy; j <= 0; j++) + for (i = -sx; i < 0; i++) if (bin_distance(i,j,k) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; @@ -116,10 +116,10 @@ void NStencilHalfBin3dNewtonSSA::create() } nstencil_ssa[5] = pos; - // Subphase 6: lower left back bins (purple) + // Subphase 6: lower right back bins (white) for (k = -sz; k <= 0; k++) - for (j = -sy; j <= 0; j++) - for (i = -sx; i < 0; i++) + for (j = -sy; j < 0; j++) + for (i = 0; i <= sx; i++) if (bin_distance(i,j,k) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; @@ -128,10 +128,10 @@ void NStencilHalfBin3dNewtonSSA::create() } nstencil_ssa[6] = pos; - // Subphase 7: lower right back bins (white) + // Subphase 7: lower left back bins (purple) for (k = -sz; k <= 0; k++) - for (j = -sy; j < 0; j++) - for (i = 0; i <= sx; i++) + for (j = -sy; j <= 0; j++) + for (i = -sx; i < 0; i++) if (bin_distance(i,j,k) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; -- GitLab From 151b3f552bfdfcc915a4ed429b210342a3e1837f Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 7 Feb 2017 12:53:45 -0500 Subject: [PATCH 138/337] USER-DPD: Save pointer to the NPair used to create the NeighList Gives a user of NeighList access to data stored in a custom NPair --- src/neigh_list.cpp | 1 + src/neigh_list.h | 1 + src/neighbor.cpp | 2 +- 3 files changed, 3 insertions(+), 1 deletion(-) diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index edc8634373..e8fd4130fc 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -79,6 +79,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) // USER-DPD package ndxAIR_ssa = NULL; + np = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/neigh_list.h b/src/neigh_list.h index 7649245e99..ea88e9b28b 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -82,6 +82,7 @@ class NeighList : protected Pointers { int AIRct_ssa[8]; // count of how many atoms in each AIR uint16_t (*ndxAIR_ssa)[8]; // for each atom, last neighbor index of each AIR + class NPair *np; // ptr to NPair instance I depend on // methods diff --git a/src/neighbor.cpp b/src/neighbor.cpp index e0b84cc410..148dcbd7e9 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -785,7 +785,7 @@ int Neighbor::init_pair() } PairCreator pair_creator = pairclass[flag-1]; - neigh_pair[i] = pair_creator(lmp); + lists[i]->np = neigh_pair[i] = pair_creator(lmp); neigh_pair[i]->post_constructor(requests[i]); neigh_pair[i]->istyle = flag; -- GitLab From ab32d136b97e0f83e4a8e21e60251394623f1787 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 7 Feb 2017 13:03:07 -0500 Subject: [PATCH 139/337] USER-DPD: SSA with Kokkos: make stencil's sx, sy, sz variables public --- src/nstencil.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nstencil.h b/src/nstencil.h index 7985d23202..a4c6a4af66 100644 --- a/src/nstencil.h +++ b/src/nstencil.h @@ -30,6 +30,7 @@ class NStencil : protected Pointers { int *nstencil_multi; // # bins in each type-based multi stencil int **stencil_multi; // list of bin offsets in each stencil double **distsq_multi; // sq distances to bins in each stencil + int sx,sy,sz; // extent of stencil in each dim double cutoff_custom; // cutoff set by requestor @@ -64,7 +65,6 @@ class NStencil : protected Pointers { int xyzflag; // 1 if stencilxyz is allocated int maxstencil; // max size of stencil int maxstencil_multi; // max sizes of stencils - int sx,sy,sz; // extent of stencil in each dim int dimension; -- GitLab From 4b3197202ba2fc56f946376719bce24f1452897f Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 7 Feb 2017 13:38:49 -0500 Subject: [PATCH 140/337] USER-DPD: Rework SSA to use a new neighbor list structure, ready for Kokkos NOTE: pair evaluation order changes, causing numerical differences! Atom pair processing order is fully planned out in npair_half_bin_newton_ssa Makes the SSA neighbor list structure very different. Do not use by others! Each local is in ilist, numneigh, and firstneigh four times instead of once. Changes LAMMPS core code that had been previously changed for USER-DPD/SSA: Removes ssaAIR[] from class Atom as it is now unused. Removes ndxAIR_ssa[] from class NeighList as it is now unused. Increases length of ilist[], numneigh[], and firstneigh[] if SSA flag set. --- src/USER-DPD/fix_shardlow.cpp | 39 ++-- src/USER-DPD/nbin_ssa.cpp | 20 -- src/USER-DPD/nbin_ssa.h | 3 - src/USER-DPD/npair_half_bin_newton_ssa.cpp | 206 ++++++++++++++------- src/USER-DPD/npair_half_bin_newton_ssa.h | 11 +- src/atom.cpp | 2 - src/atom.h | 1 - src/neigh_list.cpp | 22 +-- src/neigh_list.h | 1 - 9 files changed, 175 insertions(+), 130 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 4220760a9b..4a7fff66cf 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -55,6 +55,7 @@ #include "pair_dpd_fdt.h" #include "pair_dpd_fdt_energy.h" #include "pair.h" +#include "npair_half_bin_newton_ssa.h" #include "citeme.h" using namespace LAMMPS_NS; @@ -500,19 +501,30 @@ void FixShardlow::initial_integrate(int vflag) dtsqrt = sqrt(update->dt); - ii = 0; + NPairHalfBinNewtonSSA *np_ssa = dynamic_cast(list->np); + if (!np_ssa) error->one(FLERR, "NPair wasn't a NPairHalfBinNewtonSSA object"); + int ssa_phaseCt = np_ssa->ssa_phaseCt; + int *ssa_phaseLen = np_ssa->ssa_phaseLen; + int **ssa_itemLoc = np_ssa->ssa_itemLoc; + int **ssa_itemLen = np_ssa->ssa_itemLen; + // process neighbors in the local AIR - while (ii < inum) { - i = ilist[ii]; - for (int subphase = 0; subphase < 4; subphase++) { - int start = (subphase > 0) ? list->ndxAIR_ssa[i][subphase - 1] : 0; - int len = list->ndxAIR_ssa[i][subphase] - start; - if (len > 0) { - if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][start]), len); - else ssa_update_dpd(i, &(list->firstneigh[i][start]), len); + for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { + int workItemCt = ssa_phaseLen[workPhase]; + + for (int workItem = 0; workItem < workItemCt; ++workItem) { + int ct = ssa_itemLen[workPhase][workItem]; + ii = ssa_itemLoc[workPhase][workItem]; + + while (ct-- > 0) { + int len = list->numneigh[ii]; + if (len > 0) { + if (useDPDE) ssa_update_dpde(ilist[ii], list->firstneigh[ii], len); + else ssa_update_dpd(ilist[ii], list->firstneigh[ii], len); + } + ii++; } } - ii++; } ii = inum; @@ -531,10 +543,9 @@ void FixShardlow::initial_integrate(int vflag) // process neighbors in this AIR while (ct-- > 0) { - i = ilist[ii]; - int len = list->numneigh[i]; - if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); - else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); + int len = list->numneigh[ii]; + if (useDPDE) ssa_update_dpde(ilist[ii], list->firstneigh[ii], len); + else ssa_update_dpd(ilist[ii], list->firstneigh[ii], len); ii++; } diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 7e603af714..4c57a8e70f 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -30,9 +30,6 @@ using namespace LAMMPS_NS; NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) { - maxbin_ssa = 0; - binlist_ssa = NULL; - binct_ssa = NULL; for (int i = 0; i < 8; i++) { gairhead_ssa[i] = -1; } @@ -40,8 +37,6 @@ NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) NBinSSA::~NBinSSA() { - memory->destroy(binlist_ssa); - memory->destroy(binct_ssa); } /* ---------------------------------------------------------------------- @@ -72,8 +67,6 @@ void NBinSSA::bin_atoms() for (i = 0; i < mbins; i++) { binhead[i] = -1; - binlist_ssa[i] = -1; - binct_ssa[i] = 0; } // bin in reverse order so linked list will be in forward order @@ -108,7 +101,6 @@ void NBinSSA::bin_atoms() if (zbin >= lbinzhi) lbinzhi = zbin + 1; bins[i] = binhead[ibin]; binhead[ibin] = i; - ++(binct_ssa[ibin]); } } @@ -119,14 +111,6 @@ void NBinSSA::bin_atoms_setup(int nall) { NBinStandard::bin_atoms_setup(nall); // Setup the parent class's data too - if (mbins > maxbin_ssa) { - maxbin_ssa = mbins; - memory->destroy(binlist_ssa); - memory->destroy(binct_ssa); - memory->create(binlist_ssa,maxbin_ssa,"binlist_ssa"); - memory->create(binct_ssa,maxbin_ssa,"binct_ssa"); - } - // Clear the local bin extent bounding box. lbinxlo = mbinx - 1; // Safe to = stencil->sx + 1 lbinylo = mbiny - 1; // Safe to = stencil->sy + 1 @@ -142,10 +126,6 @@ bigint NBinSSA::memory_usage() { bigint bytes = NBinStandard::memory_usage(); // Count the parent's usage too - if (maxbin_ssa) { - bytes += memory->usage(binlist_ssa,maxbin_ssa); - bytes += memory->usage(binct_ssa,maxbin_ssa); - } return bytes; } diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index f26f8c77f0..2a0175081e 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -29,10 +29,7 @@ namespace LAMMPS_NS { class NBinSSA : public NBinStandard { public: - int *binlist_ssa; // index in neighlist of 1st local atom in each bin - int *binct_ssa; // count of local atoms in each bin int gairhead_ssa[8]; // index of 1st ghost atom in each AIR - int maxbin_ssa; // size of binlist_ssa and binct_ssa arrays // Bounds of the local atoms in the binhead array int lbinxlo; // lowest local bin x-dim coordinate diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 77b20966b0..2c787d6398 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -34,7 +34,27 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NPairHalfBinNewtonSSA::NPairHalfBinNewtonSSA(LAMMPS *lmp) : NPair(lmp) {} +NPairHalfBinNewtonSSA::NPairHalfBinNewtonSSA(LAMMPS *lmp) : NPair(lmp) +{ + ssa_maxPhaseCt = 0; + ssa_maxPhaseLen = 0; + ssa_phaseCt = 0; + ssa_phaseLen = NULL; + ssa_itemLoc = NULL; + ssa_itemLen = NULL; +} + +/* ---------------------------------------------------------------------- */ + +NPairHalfBinNewtonSSA::~NPairHalfBinNewtonSSA() +{ + ssa_maxPhaseCt = 0; + ssa_maxPhaseLen = 0; + ssa_phaseCt = 0; + memory->destroy(ssa_phaseLen); + memory->destroy(ssa_itemLoc); + memory->destroy(ssa_itemLen); +} /* ---------------------------------------------------------------------- binned neighbor list construction with full Newton's 3rd law @@ -81,8 +101,6 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) if (!nb_ssa) error->one(FLERR, "NBin wasn't a NBinSSA object"); int *bins = nb_ssa->bins; int *binhead = nb_ssa->binhead; - int *binlist_ssa = nb_ssa->binlist_ssa; - int *binct_ssa = nb_ssa->binct_ssa; int *gairhead_ssa = &(nb_ssa->gairhead_ssa[0]); int inum = 0; @@ -96,74 +114,81 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) int lbinzlo = nb_ssa->lbinzlo; int lbinzhi = nb_ssa->lbinzhi; - ipage->reset(); + int sx1 = ns_ssa->sx + 1; + int sy1 = ns_ssa->sy + 1; + int sz1 = ns_ssa->sz + 1; - // loop over bins with local atoms, storing half of the neighbors - for (zbin = lbinzlo; zbin < lbinzhi; zbin++) { - for (ybin = lbinylo; ybin < lbinyhi; ybin++) { - for (xbin = lbinxlo; xbin < lbinxhi; xbin++) { - ibin = zbin*mbiny*mbinx + ybin*mbinx + xbin; - binlist_ssa[ibin] = inum; // record where ibin starts in ilist - for (i = binhead[ibin]; i >= 0; i = bins[i]) { - n = 0; - neighptr = ipage->vget(); - - itype = type[i]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - if (moltemplate) { - imol = molindex[i]; - iatom = molatom[i]; - tagprev = tag[i] - iatom - 1; - } + ssa_phaseCt = sz1*sy1*sx1; - // loop over rest of local atoms in i's bin - // just store them, since j is beyond i in linked list - - for (j = bins[i]; j >= 0; j = bins[j]) { - - jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - if (rsq <= cutneighsq[itype][jtype]) { - if (molecular) { - if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) neighptr[n++] = j; - else if (domain->minimum_image_check(delx,dely,delz)) - neighptr[n++] = j; - else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); - } else neighptr[n++] = j; - } - } + xbin = (lbinxhi - lbinxlo + sx1 - 1) / sx1 + 1; + ybin = (lbinyhi - lbinylo + sy1 - 1) / sy1 + 1; + zbin = (lbinzhi - lbinzlo + sz1 - 1) / sz1 + 1; - // loop over all local atoms in other bins in "half" stencil + int phaseLenEstimate = xbin*ybin*zbin; - k = 0; - for (int subphase = 0; subphase < 4; subphase++) { - for (; k < nstencil_ssa[subphase]; k++) { - for (j = binhead[ibin+stencil[k]]; j >= 0; - j = bins[j]) { + if (ssa_phaseCt > ssa_maxPhaseCt) { + ssa_maxPhaseCt = ssa_phaseCt; + ssa_maxPhaseLen = 0; + memory->destroy(ssa_phaseLen); + memory->destroy(ssa_itemLoc); + memory->destroy(ssa_itemLen); + memory->create(ssa_phaseLen,ssa_maxPhaseCt,"NPairHalfBinNewtonSSA:ssa_phaseLen"); + } + + if (phaseLenEstimate > ssa_maxPhaseLen) { + ssa_maxPhaseLen = phaseLenEstimate; + memory->destroy(ssa_itemLoc); + memory->destroy(ssa_itemLen); + memory->create(ssa_itemLoc,ssa_maxPhaseCt,ssa_maxPhaseLen,"NPairHalfBinNewtonSSA:ssa_itemLoc"); + memory->create(ssa_itemLen,ssa_maxPhaseCt,ssa_maxPhaseLen,"NPairHalfBinNewtonSSA:ssa_itemLen"); + } + + ipage->reset(); + int workPhase = 0; + // loop over bins with local atoms, storing half of the neighbors + for (int zoff = ns_ssa->sz; zoff >= 0; --zoff) { + for (int yoff = ns_ssa->sy; yoff >= 0; --yoff) { + for (int xoff = ns_ssa->sx; xoff >= 0; --xoff) { + int workItem = 0; + for (zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { + for (ybin = lbinylo + yoff - ns_ssa->sy; ybin < lbinyhi; ybin += sy1) { + for (xbin = lbinxlo + xoff - ns_ssa->sx; xbin < lbinxhi; xbin += sz1) { + if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small"); + ssa_itemLoc[workPhase][workItem] = inum; // record where workItem starts in ilist + + for (int subphase = 0; subphase < 4; subphase++) { + int s_ybin = ybin + ((subphase & 0x2) ? ns_ssa->sy : 0); + int s_xbin = xbin + ((subphase & 0x1) ? ns_ssa->sx : 0); + int ibin, ct; + + if ((s_ybin < lbinylo) || (s_ybin >= lbinyhi)) continue; + if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; + ibin = zbin*nb_ssa->mbiny*nb_ssa->mbinx + + s_ybin*nb_ssa->mbinx + + s_xbin; + + for (i = binhead[ibin]; i >= 0; i = bins[i]) { + n = 0; + neighptr = ipage->vget(); + itype = type[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + if (moltemplate) { + imol = molindex[i]; + iatom = molatom[i]; + tagprev = tag[i] - iatom - 1; + } + // loop over rest of local atoms in i's bin if this is subphase 0 + // just store them, since j is beyond i in linked list + if (subphase == 0) for (j = bins[i]; j >= 0; j = bins[j]) { jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; - delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; - if (rsq <= cutneighsq[itype][jtype]) { if (molecular) { if (!moltemplate) @@ -180,22 +205,59 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } else neighptr[n++] = j; } } - } - list->ndxAIR_ssa[i][subphase] = n; // record end of this subphase - } - if (n > 0) { - ilist[inum++] = i; + // loop over all local atoms in other bins in "subphase" of stencil + k = (subphase > 0) ? nstencil_ssa[subphase - 1] : 0; + for (; k < nstencil_ssa[subphase]; k++) { + for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) { + jtype = type[j]; + if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + if (rsq <= cutneighsq[itype][jtype]) { + if (molecular) { + if (!moltemplate) + which = find_special(special[i],nspecial[i],tag[j]); + else if (imol >= 0) + which = find_special(onemols[imol]->special[iatom], + onemols[imol]->nspecial[iatom], + tag[j]-tagprev); + else which = 0; + if (which == 0) neighptr[n++] = j; + else if (domain->minimum_image_check(delx,dely,delz)) + neighptr[n++] = j; + else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); + } else neighptr[n++] = j; + } + } + } + + if (n > 0) { + firstneigh[inum] = neighptr; + numneigh[inum] = n; + ilist[inum++] = i; + } + ipage->vgot(n); + if (ipage->status()) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + } } - firstneigh[i] = neighptr; - numneigh[i] = n; - ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + // record where workItem ends in ilist + ssa_itemLen[workPhase][workItem] = inum - ssa_itemLoc[workPhase][workItem]; + if (ssa_itemLen[workPhase][workItem] > 0) workItem++; } } + } + + // record where workPhase ends + ssa_phaseLen[workPhase++] = workItem; } } + } + + if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong"); list->AIRct_ssa[0] = list->inum = inum; @@ -258,11 +320,11 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } if (n > 0) { + firstneigh[inum + gnum] = neighptr; + numneigh[inum + gnum] = n; ilist[inum + (gnum++)] = i; ++locAIRct; } - firstneigh[i] = neighptr; - numneigh[i] = n; ipage->vgot(n); if (ipage->status()) error->one(FLERR,"Neighbor (ghost) list overflow, boost neigh_modify one"); diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.h b/src/USER-DPD/npair_half_bin_newton_ssa.h index c9ccbc4bd9..ea292316ca 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.h +++ b/src/USER-DPD/npair_half_bin_newton_ssa.h @@ -28,9 +28,18 @@ namespace LAMMPS_NS { class NPairHalfBinNewtonSSA : public NPair { public: + // SSA Work plan data structures + int ssa_phaseCt; + int *ssa_phaseLen; + int **ssa_itemLoc; + int **ssa_itemLen; + NPairHalfBinNewtonSSA(class LAMMPS *); - ~NPairHalfBinNewtonSSA() {} + ~NPairHalfBinNewtonSSA(); void build(class NeighList *); + private: + int ssa_maxPhaseCt; + int ssa_maxPhaseLen; }; } diff --git a/src/atom.cpp b/src/atom.cpp index 0920dc3a02..de98b65470 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -99,7 +99,6 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) uCond = uMech = uChem = uCG = uCGnew = NULL; duChem = NULL; dpdTheta = NULL; - ssaAIR = NULL; // USER-SMD @@ -296,7 +295,6 @@ Atom::~Atom() memory->destroy(uCG); memory->destroy(uCGnew); memory->destroy(duChem); - memory->destroy(ssaAIR); memory->destroy(nspecial); memory->destroy(special); diff --git a/src/atom.h b/src/atom.h index de7cda06ac..745377cee1 100644 --- a/src/atom.h +++ b/src/atom.h @@ -93,7 +93,6 @@ class Atom : protected Pointers { double *duChem; double *dpdTheta; int nspecies_dpd; - int *ssaAIR; // Shardlow Splitting Algorithm Active Interaction Region number // molecular info diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index e8fd4130fc..6376637832 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -78,7 +78,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) // USER-DPD package - ndxAIR_ssa = NULL; + for (int i = 0; i < 8; i++) AIRct_ssa[i] = 0; np = NULL; } @@ -98,10 +98,6 @@ NeighList::~NeighList() delete [] iskip; memory->destroy(ijskip); - - if (ssa) { - memory->sfree(ndxAIR_ssa); - } } /* ---------------------------------------------------------------------- @@ -202,14 +198,16 @@ void NeighList::grow(int nlocal, int nall) if (listmiddle) listmiddle->grow(nlocal,nall); // skip if data structs are already big enough - - if (ghost) { + if (ssa) { + if ((nlocal * 3) + nall <= maxatom) return; + } else if (ghost) { if (nall <= maxatom) return; } else { if (nlocal <= maxatom) return; } - maxatom = atom->nmax; + if (ssa) maxatom = (nlocal * 3) + nall; + else maxatom = atom->nmax; memory->destroy(ilist); memory->destroy(numneigh); @@ -223,12 +221,6 @@ void NeighList::grow(int nlocal, int nall) firstdouble = (double **) memory->smalloc(maxatom*sizeof(double *), "neighlist:firstdouble"); } - - if (ssa) { - if (ndxAIR_ssa) memory->sfree(ndxAIR_ssa); - ndxAIR_ssa = (uint16_t (*)[8]) memory->smalloc(sizeof(uint16_t)*8*maxatom, - "neighlist:ndxAIR_ssa"); - } } /* ---------------------------------------------------------------------- @@ -305,7 +297,5 @@ bigint NeighList::memory_usage() } } - if (ndxAIR_ssa) bytes += sizeof(uint16_t) * 8 * maxatom; - return bytes; } diff --git a/src/neigh_list.h b/src/neigh_list.h index ea88e9b28b..bef512512c 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -81,7 +81,6 @@ class NeighList : protected Pointers { // USER-DPD package and Shardlow Splitting Algorithm (SSA) support int AIRct_ssa[8]; // count of how many atoms in each AIR - uint16_t (*ndxAIR_ssa)[8]; // for each atom, last neighbor index of each AIR class NPair *np; // ptr to NPair instance I depend on // methods -- GitLab From e0bafa499d55d0f273b23adf87cbaf824d5f9f11 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 15 Feb 2017 15:03:40 -0500 Subject: [PATCH 141/337] indentation fixes in npair_kokkos.cpp, plus a comment question --- src/KOKKOS/npair_kokkos.cpp | 38 ++++++++++++++++++------------------- 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index f49e44c352..4f17835717 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -170,7 +170,7 @@ void NPairKokkos::build(NeighList *list_) data.special_flag[2] = special_flag[2]; data.special_flag[3] = special_flag[3]; - if(list->d_neighbors.dimension_0()d_neighbors.dimension_0()d_neighbors = typename ArrayTypes::t_neighbors_2d("neighbors", nall*1.1, list->maxneighs); list->d_numneigh = typename ArrayTypes::t_int_1d("numneigh", nall*1.1); data.neigh_list.d_neighbors = list->d_neighbors; @@ -179,10 +179,10 @@ void NPairKokkos::build(NeighList *list_) data.h_resize()=1; while(data.h_resize()) { data.h_new_maxneighs() = list->maxneighs; - data.h_resize() = 0; + data.h_resize() = 0; - Kokkos::deep_copy(data.resize, data.h_resize); - Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs); + Kokkos::deep_copy(data.resize, data.h_resize); + Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs); #ifdef KOKKOS_HAVE_CUDA #define BINS_PER_BLOCK 2 const int factor = atoms_per_bin<64?2:1; @@ -191,27 +191,27 @@ void NPairKokkos::build(NeighList *list_) const int factor = 1; #endif -if (GHOST) { - NPairKokkosBuildFunctorGhost f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); - Kokkos::parallel_for(nall, f); -} else { - if (newton_pair) { - NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); + if (GHOST) { + NPairKokkosBuildFunctorGhost f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); + Kokkos::parallel_for(nall, f); + } else { + if (newton_pair) { + NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_HAVE_CUDA - Kokkos::parallel_for(config, f); + Kokkos::parallel_for(config, f); #else - Kokkos::parallel_for(nall, f); + Kokkos::parallel_for(nall, f); #endif - } else { - NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); + } else { + NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_HAVE_CUDA - Kokkos::parallel_for(config, f); + Kokkos::parallel_for(config, f); #else - Kokkos::parallel_for(nall, f); + Kokkos::parallel_for(nall, f); #endif - } -} - DeviceType::fence(); + } + } + DeviceType::fence(); deep_copy(data.h_resize, data.resize); if(data.h_resize()) { -- GitLab From 5289ec0b39f2c6600da1c246bcb59c2a668e5b56 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Feb 2017 18:39:04 -0500 Subject: [PATCH 142/337] cleanup: remove unused binatomsItem() declaration in npair_kokkos.h --- src/KOKKOS/npair_kokkos.h | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 54726cb971..87fa0b8aee 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -277,9 +277,6 @@ class NeighborKokkosExecute void build_ItemCuda(typename Kokkos::TeamPolicy::member_type dev) const; #endif - KOKKOS_INLINE_FUNCTION - void binatomsItem(const int &i) const; - KOKKOS_INLINE_FUNCTION int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z) const { -- GitLab From c2ee3285fc79729d03e458ca2d5118699bd40c7a Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Feb 2017 21:54:41 -0500 Subject: [PATCH 143/337] USER-DPD: change nstencil_ssa[] to eliminate a corner case Saves a conditional inside an NPairHalfBinNewtonSSA::build() inner loop --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 3 +-- .../nstencil_half_bin_2d_newton_ssa.cpp | 17 +++++++++-------- .../nstencil_half_bin_3d_newton_ssa.cpp | 17 +++++++++-------- src/USER-DPD/nstencil_ssa.h | 3 ++- 4 files changed, 21 insertions(+), 19 deletions(-) diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 2c787d6398..8d260dd2be 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -207,8 +207,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } // loop over all local atoms in other bins in "subphase" of stencil - k = (subphase > 0) ? nstencil_ssa[subphase - 1] : 0; - for (; k < nstencil_ssa[subphase]; k++) { + for (k = nstencil_ssa[subphase]; k < nstencil_ssa[subphase+1]; k++) { for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) { jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp index 084d5b0602..5df65918d3 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp @@ -42,6 +42,7 @@ NStencilHalfBin2dNewtonSSA::NStencilHalfBin2dNewtonSSA(LAMMPS *lmp) : void NStencilHalfBin2dNewtonSSA::create() { int i,j,pos = 0; + nstencil_ssa[0] = 0; // redundant info, but saves a conditional // Subphase 0: upper right front bins (red) for (j = 0; j <= sy; j++) for (i = 0; i <= sx; i++) @@ -52,8 +53,8 @@ void NStencilHalfBin2dNewtonSSA::create() stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; } - nstencil_ssa[0] = pos; + nstencil_ssa[1] = pos; // Subphase 1: upper left front bins (light blue) for (j = 1; j <= sy; j++) for (i = -sx; i < 0; i++) @@ -63,21 +64,21 @@ void NStencilHalfBin2dNewtonSSA::create() stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; } - nstencil_ssa[1] = pos; - // Subphase 2: lower right front bins (yellow) nstencil_ssa[2] = pos; + // Subphase 2: lower right front bins (yellow) - // Subphase 3: lower left front bins (blue) nstencil_ssa[3] = pos; + // Subphase 3: lower left front bins (blue) + nstencil_ssa[4] = pos; // record end of half stencil // Now include additional bins for AIR ghosts, and impure-to-pure locals // Subphase 4: upper right back bins (pink) - nstencil_ssa[4] = pos; + // nstencil_ssa[5] = pos; // Subphase 5: upper left back bins (light green) - nstencil_ssa[5] = pos; + // nstencil_ssa[6] = pos; // Subphase 6: lower right back bins (white) for (j = -sy; j < 0; j++) for (i = 0; i <= sx; i++) @@ -87,8 +88,8 @@ void NStencilHalfBin2dNewtonSSA::create() stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; } - nstencil_ssa[6] = pos; + // nstencil_ssa[7] = pos; // Subphase 7: lower left back bins (purple) for (j = -sy; j <= 0; j++) for (i = -sx; i < 0; i++) @@ -98,7 +99,7 @@ void NStencilHalfBin2dNewtonSSA::create() stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; } - nstencil_ssa[7] = pos; + // nstencil_ssa[8] = pos; // Also, include the centroid for the AIR ghosts. stencilxyz[pos][0] = 0; diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp index 1741a1e847..3b1c85bdc1 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp @@ -42,6 +42,7 @@ NStencilHalfBin3dNewtonSSA::NStencilHalfBin3dNewtonSSA(LAMMPS *lmp) : void NStencilHalfBin3dNewtonSSA::create() { int i,j,k,pos = 0; + nstencil_ssa[0] = 0; // redundant info, but saves a conditional // Subphase 0: upper right front bins (red) for (k = 0; k <= sz; k++) for (j = 0; j <= sy; j++) @@ -53,8 +54,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[0] = pos; + nstencil_ssa[1] = pos; // Subphase 1: upper left front bins (light blue) for (k = 0; k <= sz; k++) for (j = 1; j <= sy; j++) @@ -65,8 +66,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[1] = pos; + nstencil_ssa[2] = pos; // Subphase 2: lower right front bins (yellow) for (k = 1; k <= sz; k++) for (j = -sy; j < 0; j++) @@ -77,8 +78,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[2] = pos; + nstencil_ssa[3] = pos; // Subphase 3: lower left front bins (blue) for (k = 1; k <= sz; k++) for (j = -sy; j <= 0; j++) @@ -89,8 +90,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[3] = pos; + nstencil_ssa[4] = pos; // record end of half stencil // Now include additional bins for AIR ghosts, and impure-to-pure locals // Subphase 4: upper right back bins (pink) for (k = -sz; k < 0; k++) @@ -102,8 +103,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[4] = pos; + // nstencil_ssa[5] = pos; // Subphase 5: upper left back bins (light green) for (k = -sz; k < 0; k++) for (j = 1; j <= sy; j++) @@ -114,8 +115,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[5] = pos; + // nstencil_ssa[6] = pos; // Subphase 6: lower right back bins (white) for (k = -sz; k <= 0; k++) for (j = -sy; j < 0; j++) @@ -126,8 +127,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[6] = pos; + // nstencil_ssa[7] = pos; // Subphase 7: lower left back bins (purple) for (k = -sz; k <= 0; k++) for (j = -sy; j <= 0; j++) @@ -138,7 +139,7 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[7] = pos; + //nstencil_ssa[8] = pos; // Also, include the centroid for the AIR ghosts. stencilxyz[pos][0] = 0; diff --git a/src/USER-DPD/nstencil_ssa.h b/src/USER-DPD/nstencil_ssa.h index a5e3723271..f6f91fefde 100644 --- a/src/USER-DPD/nstencil_ssa.h +++ b/src/USER-DPD/nstencil_ssa.h @@ -24,7 +24,8 @@ class NStencilSSA : public NStencil { ~NStencilSSA() {} virtual void create() = 0; - int nstencil_ssa[8]; // last stencil index for each subphase + // first stencil index for each subphase, with last index at end + int nstencil_ssa[5]; }; } -- GitLab From d1a0a3e1c369254f173845ca6c4200f956eed0f5 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Feb 2017 22:00:56 -0500 Subject: [PATCH 144/337] USER-DPD: first attempt at nbin_ssa_kokkos... It compiles! --- src/KOKKOS/nbin_ssa_kokkos.cpp | 233 +++++++++++++++++++++++++++++++++ src/KOKKOS/nbin_ssa_kokkos.h | 193 +++++++++++++++++++++++++++ 2 files changed, 426 insertions(+) create mode 100644 src/KOKKOS/nbin_ssa_kokkos.cpp create mode 100644 src/KOKKOS/nbin_ssa_kokkos.h diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp new file mode 100644 index 0000000000..6ed8e9f3e4 --- /dev/null +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -0,0 +1,233 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + James Larentzos (ARL) and Timothy I. Mattox (Engility Corporation) +------------------------------------------------------------------------- */ + +#include "nbin_ssa_kokkos.h" +#include "neighbor.h" +#include "atom_kokkos.h" +#include "group.h" +#include "domain.h" +#include "comm.h" +#include "update.h" +#include "error.h" +#include "atom_masks.h" + +// #include "memory.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +template +NBinSSAKokkos::NBinSSAKokkos(LAMMPS *lmp) : NBinStandard(lmp) +{ + atoms_per_bin = ghosts_per_gbin = 16; + + d_resize = typename AT::t_int_scalar("NBinSSAKokkos::d_resize"); +#ifndef KOKKOS_USE_CUDA_UVM + h_resize = Kokkos::create_mirror_view(d_resize); +#else + h_resize = d_resize; +#endif + h_resize() = 1; + + k_gbincount = DAT::tdual_int_1d("NBinSSAKokkos::gbincount",8); + gbincount = k_gbincount.view(); +} + +/* ---------------------------------------------------------------------- */ + +template +void NBinSSAKokkos::bin_atoms_setup(int nall) +{ + if (mbins > (int) k_bins.d_view.dimension_0()) { + k_bins = DAT::tdual_int_2d("NBinSSAKokkos::bins",mbins,atoms_per_bin); + bins = k_bins.view(); + + k_bincount = DAT::tdual_int_1d("NBinSSAKokkos::bincount",mbins); + bincount = k_bincount.view(); + } + + ghosts_per_gbin = atom->nghost / 7; // estimate needed size + + if (ghosts_per_gbin > (int) k_gbins.d_view.dimension_1()) { + k_gbins = DAT::tdual_int_2d("NBinSSAKokkos::gbins",8,ghosts_per_gbin); + gbins = k_gbins.view(); + } + + // Clear the local bin extent bounding box. + h_lbinxlo() = mbinx - 1; // Safe to = stencil->sx + 1 + h_lbinylo() = mbiny - 1; // Safe to = stencil->sy + 1 + h_lbinzlo() = mbinz - 1; // Safe to = stencil->sz + 1 + h_lbinxhi() = 0; // Safe to = mbinx - stencil->sx - 1 + h_lbinyhi() = 0; // Safe to = mbiny - stencil->sy - 1 + h_lbinzhi() = 0; // Safe to = mbinz - stencil->sz - 1 + deep_copy(d_lbinxlo, h_lbinxlo); + deep_copy(d_lbinylo, h_lbinylo); + deep_copy(d_lbinzlo, h_lbinzlo); + deep_copy(d_lbinxhi, h_lbinxhi); + deep_copy(d_lbinyhi, h_lbinyhi); + deep_copy(d_lbinzhi, h_lbinzhi); +} + +/* ---------------------------------------------------------------------- + bin owned and ghost atoms for the Shardlow Splitting Algorithm (SSA) + local atoms are in distinct bins (binhead[]) from the ghosts + ghost atoms are "binned" in gairhead_ssa[] instead + ghosts which are not in an Active Interaction Region (AIR) are skipped +------------------------------------------------------------------------- */ + +template +void NBinSSAKokkos::bin_atoms() +{ + last_bin = update->ntimestep; + + int i; + + // bin the ghost atoms + h_resize() = 1; + while(h_resize() > 0) { + h_resize() = 0; + deep_copy(d_resize, h_resize); + + for (int i = 0; i < 8; i++) { + k_gbincount.h_view(i) = 0; + } + k_gbincount.modify(); + k_gbincount.sync(); + DeviceType::fence(); // FIXME? + + atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK); + x = atomKK->k_x.view(); + + // I don't think these two lines need to be repeated here... - TIM 20170216 + sublo_[0] = domain->sublo[0]; + sublo_[1] = domain->sublo[1]; + sublo_[2] = domain->sublo[2]; + subhi_[0] = domain->subhi[0]; + subhi_[1] = domain->subhi[1]; + subhi_[2] = domain->subhi[2]; + + NPairSSAKokkosBinGhostsFunctor f(*this); + + Kokkos::parallel_for(atom->nghost, f); + DeviceType::fence(); + + deep_copy(h_resize, d_resize); + if(h_resize()) { + k_gbincount.modify(); + k_gbincount.sync(); + for (i = 1; i < 8; i++) { + if (k_gbincount.h_view(i) > ghosts_per_gbin) { + ghosts_per_gbin = k_gbincount.h_view(i); + } + } + k_gbins = DAT::tdual_int_2d("gbins", 8, ghosts_per_gbin); + gbins = k_gbins.view(); + } + } + c_gbins = gbins; // gbins won't change until the next bin_atoms + + // bin the local atoms + h_resize() = 1; + while(h_resize() > 0) { + h_resize() = 0; + deep_copy(d_resize, h_resize); + + MemsetZeroFunctor f_zero; + f_zero.ptr = (void*) k_bincount.view().ptr_on_device(); + Kokkos::parallel_for(mbins, f_zero); + DeviceType::fence(); + + atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK); + x = atomKK->k_x.view(); + + // I don't think these two lines need to be repeated here... - TIM 20170216 + bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2]; + bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2]; + + NPairSSAKokkosBinAtomsFunctor f(*this); + + Kokkos::parallel_for(atom->nlocal, f); + DeviceType::fence(); + + deep_copy(h_resize, d_resize); + if(h_resize()) { + + atoms_per_bin += 16; + k_bins = DAT::tdual_int_2d("bins", mbins, atoms_per_bin); + bins = k_bins.view(); + } + } + deep_copy(h_lbinxlo, d_lbinxlo); + deep_copy(h_lbinylo, d_lbinylo); + deep_copy(h_lbinzlo, d_lbinzlo); + deep_copy(h_lbinxhi, d_lbinxhi); + deep_copy(h_lbinyhi, d_lbinyhi); + deep_copy(h_lbinzhi, d_lbinzhi); + c_bins = bins; // bins won't change until the next bin_atoms +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void NBinSSAKokkos::binGhostsItem(const int &i_) const +{ + const int i = i_ + atom->nlocal; + const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2)); + if (iAIR > 0) { // include only ghost atoms in an AIR + const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); + if(ac < (int) gbins.dimension_1()) { + gbins(iAIR, ac) = i; + } else { + d_resize() = 1; + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void NBinSSAKokkos::binAtomsItem(const int &i) const +{ + int loc[3]; + const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0])); + + // Find the bounding box of the local atoms in the bins + if (loc[0] < d_lbinxlo()) Kokkos::atomic_fetch_min(&d_lbinxlo(),loc[0]); + if (loc[0] >= d_lbinxhi()) Kokkos::atomic_fetch_max(&d_lbinxhi(),loc[0] + 1); + if (loc[1] < d_lbinylo()) Kokkos::atomic_fetch_min(&d_lbinylo(),loc[1]); + if (loc[1] >= d_lbinyhi()) Kokkos::atomic_fetch_max(&d_lbinyhi(),loc[1] + 1); + if (loc[2] < d_lbinzlo()) Kokkos::atomic_fetch_min(&d_lbinzlo(),loc[2]); + if (loc[2] >= d_lbinzhi()) Kokkos::atomic_fetch_max(&d_lbinzhi(),loc[2] + 1); + + const int ac = Kokkos::atomic_fetch_add(&(bincount[ibin]), (int)1); + if(ac < (int) bins.dimension_1()) { + bins(ibin, ac) = i; + } else { + d_resize() = 1; + } +} + +namespace LAMMPS_NS { +template class NBinSSAKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class NBinSSAKokkos; +#endif +} diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h new file mode 100644 index 0000000000..a16cb2d0b7 --- /dev/null +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -0,0 +1,193 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef NBIN_CLASS + +NBinStyle(ssa/kk/host, + NBinSSAKokkos, + NB_SSA | NB_KOKKOS_HOST) + +NBinStyle(ssa/kk/device, + NBinSSAKokkos, + NB_SSA | NB_KOKKOS_DEVICE) + +#else + +#ifndef LMP_NBIN_SSA_KOKKOS_H +#define LMP_NBIN_SSA_KOKKOS_H + +#include "nbin_standard.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +class NBinSSAKokkos : public NBinStandard { + public: + typedef ArrayTypes AT; + + NBinSSAKokkos(class LAMMPS *); + ~NBinSSAKokkos() {} + void bin_atoms_setup(int); + void bin_atoms(); + + int atoms_per_bin; + DAT::tdual_int_1d k_bincount; + DAT::tdual_int_2d k_bins; + typename AT::t_int_1d bincount; + typename AT::t_int_2d bins; + typename AT::t_int_2d_const c_bins; + + int ghosts_per_gbin; + DAT::tdual_int_1d k_gbincount; + DAT::tdual_int_2d k_gbins; + typename AT::t_int_1d gbincount; + typename AT::t_int_2d gbins; + typename AT::t_int_2d_const c_gbins; + + typename AT::t_int_scalar d_resize; + typename ArrayTypes::t_int_scalar h_resize; + typename AT::t_x_array_randomread x; + + // Bounds of the local atoms in the bins array + typename AT::t_int_scalar d_lbinxlo; // lowest local bin x-dim coordinate + typename AT::t_int_scalar d_lbinylo; // lowest local bin y-dim coordinate + typename AT::t_int_scalar d_lbinzlo; // lowest local bin z-dim coordinate + typename AT::t_int_scalar d_lbinxhi; // highest local bin x-dim coordinate + typename AT::t_int_scalar d_lbinyhi; // highest local bin y-dim coordinate + typename AT::t_int_scalar d_lbinzhi; // highest local bin z-dim coordinate + typename ArrayTypes::t_int_scalar h_lbinxlo; + typename ArrayTypes::t_int_scalar h_lbinylo; + typename ArrayTypes::t_int_scalar h_lbinzlo; + typename ArrayTypes::t_int_scalar h_lbinxhi; + typename ArrayTypes::t_int_scalar h_lbinyhi; + typename ArrayTypes::t_int_scalar h_lbinzhi; + + + KOKKOS_INLINE_FUNCTION + void binAtomsItem(const int &i) const; + + KOKKOS_INLINE_FUNCTION + void binGhostsItem(const int &i) const; + +/* ---------------------------------------------------------------------- + convert atom coords into the ssa active interaction region number +------------------------------------------------------------------------- */ + KOKKOS_INLINE_FUNCTION + int coord2ssaAIR(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z) const + { + int ix, iy, iz; + ix = iy = iz = 0; + if (z < sublo_[2]) iz = -1; + if (z >= subhi_[2]) iz = 1; + if (y < sublo_[1]) iy = -1; + if (y >= subhi_[1]) iy = 1; + if (x < sublo_[0]) ix = -1; + if (x >= subhi_[0]) ix = 1; + if(iz < 0){ + return -1; + } else if(iz == 0){ + if( iy<0 ) return -1; // bottom left/middle/right + if( (iy==0) && (ix<0) ) return -1; // left atoms + if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms + if( (iy==0) && (ix>0) ) return 2; // Right atoms + if( (iy>0) && (ix==0) ) return 1; // Top-middle atoms + if( (iy>0) && (ix!=0) ) return 3; // Top-right and top-left atoms + } else { // iz > 0 + if((ix==0) && (iy==0)) return 4; // Back atoms + if((ix==0) && (iy!=0)) return 5; // Top-back and bottom-back atoms + if((ix!=0) && (iy==0)) return 6; // Left-back and right-back atoms + if((ix!=0) && (iy!=0)) return 7; // Back corner atoms + } + return -2; + } + + KOKKOS_INLINE_FUNCTION + int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z, int* i) const + { + int ix,iy,iz; + + if (x >= bboxhi_[0]) + ix = static_cast ((x-bboxhi_[0])*bininvx) + nbinx; + else if (x >= bboxlo_[0]) { + ix = static_cast ((x-bboxlo_[0])*bininvx); + ix = MIN(ix,nbinx-1); + } else + ix = static_cast ((x-bboxlo_[0])*bininvx) - 1; + + if (y >= bboxhi_[1]) + iy = static_cast ((y-bboxhi_[1])*bininvy) + nbiny; + else if (y >= bboxlo_[1]) { + iy = static_cast ((y-bboxlo_[1])*bininvy); + iy = MIN(iy,nbiny-1); + } else + iy = static_cast ((y-bboxlo_[1])*bininvy) - 1; + + if (z >= bboxhi_[2]) + iz = static_cast ((z-bboxhi_[2])*bininvz) + nbinz; + else if (z >= bboxlo_[2]) { + iz = static_cast ((z-bboxlo_[2])*bininvz); + iz = MIN(iz,nbinz-1); + } else + iz = static_cast ((z-bboxlo_[2])*bininvz) - 1; + + i[0] = ix - mbinxlo; + i[1] = iy - mbinylo; + i[2] = iz - mbinzlo; + + return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + } + + private: + double bboxlo_[3],bboxhi_[3]; + double sublo_[3], subhi_[3]; +}; + +template +struct NPairSSAKokkosBinGhostsFunctor { + typedef DeviceType device_type; + + const NBinSSAKokkos c; + + NPairSSAKokkosBinGhostsFunctor(const NBinSSAKokkos &_c): + c(_c) {}; + ~NPairSSAKokkosBinGhostsFunctor() {} + KOKKOS_INLINE_FUNCTION + void operator() (const int & i) const { + c.binGhostsItem(i); + } +}; + +template +struct NPairSSAKokkosBinAtomsFunctor { + typedef DeviceType device_type; + + const NBinSSAKokkos c; + + NPairSSAKokkosBinAtomsFunctor(const NBinSSAKokkos &_c): + c(_c) {}; + ~NPairSSAKokkosBinAtomsFunctor() {} + KOKKOS_INLINE_FUNCTION + void operator() (const int & i) const { + c.binAtomsItem(i); + } +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ -- GitLab From 7feb6c2853b6f2b8f67f84bda07cd9d0ab287e8b Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Feb 2017 22:41:32 -0500 Subject: [PATCH 145/337] USER-DPD: fix a bug in AtomVecDPDKokkos::unpack_restart() --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 820f11c215..f46f284f14 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1668,7 +1668,7 @@ int AtomVecDPDKokkos::unpack_restart(double *buf) double **extra = atom->extra; if (atom->nextra_store) { - int size = static_cast (ubuf(buf[m++]).i) - m; + int size = static_cast (buf[0]) - m; for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; } -- GitLab From 37810bdc530209dc776f79bdbadf41c232919d04 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Feb 2017 23:06:53 -0500 Subject: [PATCH 146/337] USER-DPD: move centroid bin of stencil_ssa to the first slot. Eliminates a special case version of a loop just for Subphase 0. NOTE: pair evaluation order changes, causing numerical differences! This changed the order that close neighbors of ghosts are processed. --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 32 +++---------------- .../nstencil_half_bin_2d_newton_ssa.cpp | 14 ++++---- .../nstencil_half_bin_3d_newton_ssa.cpp | 14 ++++---- 3 files changed, 21 insertions(+), 39 deletions(-) diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 8d260dd2be..14095bf349 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -180,35 +180,13 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) iatom = molatom[i]; tagprev = tag[i] - iatom - 1; } - // loop over rest of local atoms in i's bin if this is subphase 0 - // just store them, since j is beyond i in linked list - if (subphase == 0) for (j = bins[i]; j >= 0; j = bins[j]) { - jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - if (rsq <= cutneighsq[itype][jtype]) { - if (molecular) { - if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) neighptr[n++] = j; - else if (domain->minimum_image_check(delx,dely,delz)) - neighptr[n++] = j; - else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); - } else neighptr[n++] = j; - } - } - // loop over all local atoms in other bins in "subphase" of stencil + // loop over all local atoms in the current stencil "subphase" for (k = nstencil_ssa[subphase]; k < nstencil_ssa[subphase+1]; k++) { - for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) { + const int jbin = ibin+stencil[k]; + if (jbin != ibin) j = binhead[jbin]; + else j = bins[i]; // same bin as i, so start just past i in the bin + for (; j >= 0; j = bins[j]) { jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; delx = xtmp - x[j][0]; diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp index 5df65918d3..451381c104 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp @@ -43,6 +43,14 @@ void NStencilHalfBin2dNewtonSSA::create() { int i,j,pos = 0; nstencil_ssa[0] = 0; // redundant info, but saves a conditional + + // Include the centroid at the start. + // It will be handled as part of Subphase 0. + stencilxyz[pos][0] = 0; + stencilxyz[pos][1] = 0; + stencilxyz[pos][2] = 0; + stencil[pos++] = 0; + // Subphase 0: upper right front bins (red) for (j = 0; j <= sy; j++) for (i = 0; i <= sx; i++) @@ -101,11 +109,5 @@ void NStencilHalfBin2dNewtonSSA::create() } // nstencil_ssa[8] = pos; - // Also, include the centroid for the AIR ghosts. - stencilxyz[pos][0] = 0; - stencilxyz[pos][1] = 0; - stencilxyz[pos][2] = 0; - stencil[pos++] = 0; - nstencil = pos; // record where full stencil ends } diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp index 3b1c85bdc1..cdd3b8856f 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp @@ -43,6 +43,14 @@ void NStencilHalfBin3dNewtonSSA::create() { int i,j,k,pos = 0; nstencil_ssa[0] = 0; // redundant info, but saves a conditional + + // Include the centroid at the start. + // It will be handled as part of Subphase 0. + stencilxyz[pos][0] = 0; + stencilxyz[pos][1] = 0; + stencilxyz[pos][2] = 0; + stencil[pos++] = 0; + // Subphase 0: upper right front bins (red) for (k = 0; k <= sz; k++) for (j = 0; j <= sy; j++) @@ -141,11 +149,5 @@ void NStencilHalfBin3dNewtonSSA::create() } //nstencil_ssa[8] = pos; - // Also, include the centroid for the AIR ghosts. - stencilxyz[pos][0] = 0; - stencilxyz[pos][1] = 0; - stencilxyz[pos][2] = 0; - stencil[pos++] = 0; - nstencil = pos; // record where full stencil ends } -- GitLab From 19ffe5931529b9c49cf9bc656c2e9fa01248aa3c Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 18 Feb 2017 00:32:14 -0500 Subject: [PATCH 147/337] USER-DPD: fix typo in NPairHalfBinNewtonSSA::build(): sz1 instead of sx1 Luckily, no real change, since sz1 and sx1 are normally identical. --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 14095bf349..ab439d3731 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -153,7 +153,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) int workItem = 0; for (zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (ybin = lbinylo + yoff - ns_ssa->sy; ybin < lbinyhi; ybin += sy1) { - for (xbin = lbinxlo + xoff - ns_ssa->sx; xbin < lbinxhi; xbin += sz1) { + for (xbin = lbinxlo + xoff - ns_ssa->sx; xbin < lbinxhi; xbin += sx1) { if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small"); ssa_itemLoc[workPhase][workItem] = inum; // record where workItem starts in ilist -- GitLab From 5c6e7b12c647a21d45e8d6460e53a5ff64f277d6 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 18 Feb 2017 01:09:02 -0500 Subject: [PATCH 148/337] BUGFIX: fix a copy-o in build_Item_Ghost(): xbin2, etc. should be an int xbin2, ybin2, and zbin2 are temporary integer bin coordinates, not floats! --- src/KOKKOS/npair_kokkos.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index 4f17835717..c750918695 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -724,9 +724,9 @@ void NeighborKokkosExecute:: const int ybin = binxyz[1]; const int zbin = binxyz[2]; for (int k = 0; k < nstencil; k++) { - const X_FLOAT xbin2 = xbin + stencilxyz(k,0); - const X_FLOAT ybin2 = ybin + stencilxyz(k,1); - const X_FLOAT zbin2 = zbin + stencilxyz(k,2); + const int xbin2 = xbin + stencilxyz(k,0); + const int ybin2 = ybin + stencilxyz(k,1); + const int zbin2 = zbin + stencilxyz(k,2); if (xbin2 < 0 || xbin2 >= mbinx || ybin2 < 0 || ybin2 >= mbiny || zbin2 < 0 || zbin2 >= mbinz) continue; -- GitLab From 01d0a5c4a210617fb47b9aa85a79eeccd715fa5f Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 18 Feb 2017 01:38:55 -0500 Subject: [PATCH 149/337] BUGFIX: use Kokkos::atomic_fetch_max() to avoid a race on new_maxneighs --- src/KOKKOS/npair_kokkos.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index c750918695..5bfa147def 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -422,10 +422,10 @@ void NeighborKokkosExecute:: neigh_list.d_numneigh(i) = n; - if(n >= neigh_list.maxneighs) { + if(n > neigh_list.maxneighs) { resize() = 1; - if(n >= new_maxneighs()) new_maxneighs() = n; + if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); } neigh_list.d_ilist(i) = i; @@ -632,10 +632,10 @@ void NeighborKokkosExecute::build_ItemCuda(typename Kokkos::TeamPoli neigh_list.d_ilist(i) = i; } - if(n >= neigh_list.maxneighs) { + if(n > neigh_list.maxneighs) { resize() = 1; - if(n >= new_maxneighs()) new_maxneighs() = n; + if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); } } } @@ -755,10 +755,10 @@ void NeighborKokkosExecute:: neigh_list.d_numneigh(i) = n; - if(n >= neigh_list.maxneighs) { + if(n > neigh_list.maxneighs) { resize() = 1; - if(n >= new_maxneighs()) new_maxneighs() = n; + if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); } neigh_list.d_ilist(i) = i; } -- GitLab From 8065d967612a04ce0f6e3f8286d7c66fe1e48f0d Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 18 Feb 2017 03:14:32 -0500 Subject: [PATCH 150/337] USER-DPD: first attempt at npair_ssa_kokkos... It compiles! --- src/KOKKOS/npair_ssa_kokkos.cpp | 539 ++++++++++++++++++++++++++++++++ src/KOKKOS/npair_ssa_kokkos.h | 334 ++++++++++++++++++++ 2 files changed, 873 insertions(+) create mode 100644 src/KOKKOS/npair_ssa_kokkos.cpp create mode 100644 src/KOKKOS/npair_ssa_kokkos.h diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp new file mode 100644 index 0000000000..752fc0c938 --- /dev/null +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -0,0 +1,539 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + James Larentzos and Timothy I. Mattox (Engility Corporation) +------------------------------------------------------------------------- */ + +#include "npair_ssa_kokkos.h" +#include "neigh_list.h" +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "domain_kokkos.h" +#include "neighbor_kokkos.h" +#include "nbin_ssa_kokkos.h" +#include "nstencil_ssa.h" +#include "error.h" + +namespace LAMMPS_NS { + +/* ---------------------------------------------------------------------- */ + +template +NPairSSAKokkos::NPairSSAKokkos(LAMMPS *lmp) : NPair(lmp), ssa_phaseCt(27) +{ +} + +/* ---------------------------------------------------------------------- + copy needed info from Neighbor class to this build class + ------------------------------------------------------------------------- */ + +template +void NPairSSAKokkos::copy_neighbor_info() +{ + NPair::copy_neighbor_info(); + + NeighborKokkos* neighborKK = (NeighborKokkos*) neighbor; + + // general params + + k_cutneighsq = neighborKK->k_cutneighsq; + + // exclusion info + + k_ex1_type = neighborKK->k_ex1_type; + k_ex2_type = neighborKK->k_ex2_type; + k_ex_type = neighborKK->k_ex_type; + k_ex1_group = neighborKK->k_ex1_group; + k_ex2_group = neighborKK->k_ex2_group; + k_ex1_bit = neighborKK->k_ex1_bit; + k_ex2_bit = neighborKK->k_ex2_bit; + k_ex_mol_group = neighborKK->k_ex_mol_group; + k_ex_mol_bit = neighborKK->k_ex_mol_bit; +} + +/* ---------------------------------------------------------------------- + copy per-atom and per-bin vectors from NBinSSAKokkos class to this build class + ------------------------------------------------------------------------- */ + +template +void NPairSSAKokkos::copy_bin_info() +{ + NPair::copy_bin_info(); + + NBinSSAKokkos* nbKK = dynamic_cast*>(nb); + if (!nbKK) error->one(FLERR, "NBin wasn't a NBinSSAKokkos object"); + + atoms_per_bin = nbKK->atoms_per_bin; + k_bincount = nbKK->k_bincount; + k_bins = nbKK->k_bins; + + ghosts_per_gbin = nbKK->ghosts_per_gbin; + k_gbincount = nbKK->k_gbincount; + k_gbins = nbKK->k_gbins; + + lbinxlo = nbKK->d_lbinxlo(); + lbinxhi = nbKK->d_lbinxhi(); + lbinylo = nbKK->d_lbinylo(); + lbinyhi = nbKK->d_lbinyhi(); + lbinzlo = nbKK->d_lbinzlo(); + lbinzhi = nbKK->d_lbinzhi(); +} + +/* ---------------------------------------------------------------------- + copy needed info from NStencil class to this build class + ------------------------------------------------------------------------- */ + +template +void NPairSSAKokkos::copy_stencil_info() +{ + NPair::copy_stencil_info(); + + nstencil = ns->nstencil; + + int maxstencil = ns->get_maxstencil(); + + k_stencil = DAT::tdual_int_1d("NPairSSAKokkos:stencil",maxstencil); + for (int k = 0; k < maxstencil; k++) { + k_stencil.h_view(k) = ns->stencil[k]; + } + k_stencil.modify(); + k_stencil.sync(); + k_stencilxyz = DAT::tdual_int_1d_3("NPairSSAKokkos:stencilxyz",maxstencil); + for (int k = 0; k < maxstencil; k++) { + k_stencilxyz.h_view(k,0) = ns->stencilxyz[k][0]; + k_stencilxyz.h_view(k,1) = ns->stencilxyz[k][1]; + k_stencilxyz.h_view(k,2) = ns->stencilxyz[k][2]; + } + k_stencilxyz.modify(); + k_stencilxyz.sync(); + + NStencilSSA *ns_ssa = dynamic_cast(ns); + if (!ns_ssa) error->one(FLERR, "NStencil wasn't a NStencilSSA object"); + + k_nstencil_ssa = DAT::tdual_int_1d("NPairSSAKokkos:nstencil_ssa",8); + for (int k = 0; k < 8; ++k) { + k_nstencil_ssa.h_view(k) = ns_ssa->nstencil_ssa[k]; + } + k_nstencil_ssa.modify(); + k_nstencil_ssa.sync(); + sx1 = ns_ssa->sx + 1; + sy1 = ns_ssa->sy + 1; + sz1 = ns_ssa->sz + 1; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +int NPairSSAKokkosExecute::find_special(const int &i, const int &j) const +{ + const int n1 = nspecial(i,0); + const int n2 = nspecial(i,1); + const int n3 = nspecial(i,2); + + for (int k = 0; k < n3; k++) { + if (special(i,k) == tag(j)) { + if (k < n1) { + if (special_flag[1] == 0) return -1; + else if (special_flag[1] == 1) return 0; + else return 1; + } else if (k < n2) { + if (special_flag[2] == 0) return -1; + else if (special_flag[2] == 1) return 0; + else return 2; + } else { + if (special_flag[3] == 0) return -1; + else if (special_flag[3] == 1) return 0; + else return 3; + } + } + } + return 0; +}; + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +int NPairSSAKokkosExecute::exclusion(const int &i,const int &j, + const int &itype,const int &jtype) const +{ + int m; + + if (nex_type && ex_type(itype,jtype)) return 1; + + if (nex_group) { + for (m = 0; m < nex_group; m++) { + if (mask(i) & ex1_bit(m) && mask(j) & ex2_bit(m)) return 1; + if (mask(i) & ex2_bit(m) && mask(j) & ex1_bit(m)) return 1; + } + } + + if (nex_mol) { + for (m = 0; m < nex_mol; m++) + if (mask(i) & ex_mol_bit(m) && mask(j) & ex_mol_bit(m) && + molecule(i) == molecule(j)) return 1; + } + + return 0; +} + +/* ---------------------------------------------------------------------- */ + + +/* ---------------------------------------------------------------------- + binned neighbor list construction with full Newton's 3rd law + for use by Shardlow Spliting Algorithm + each owned atom i checks its own bin and other bins in Newton stencil + every pair stored exactly once by some processor +------------------------------------------------------------------------- */ + +template +void NPairSSAKokkos::build(NeighList *list_) +{ + NeighListKokkos* list = (NeighListKokkos*) list_; + const int nlocal = includegroup?atom->nfirst:atom->nlocal; + const int nl_size = (nlocal + atom->nghost) * 4; + list->grow(nl_size); // Make special larger SSA neighbor list + + ssa_phaseCt = sz1*sy1*sx1; + + int xbin = (lbinxhi - lbinxlo + sx1 - 1) / sx1 + 1; + int ybin = (lbinyhi - lbinylo + sy1 - 1) / sy1 + 1; + int zbin = (lbinzhi - lbinzlo + sz1 - 1) / sz1 + 1; + int phaseLenEstimate = xbin*ybin*zbin; + + if (ssa_phaseCt > (int) k_ssa_phaseLen.dimension_0()) { + k_ssa_phaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_phaseLen",ssa_phaseCt); + ssa_phaseLen = k_ssa_phaseLen.view(); + } + if ((ssa_phaseCt > (int) k_ssa_itemLoc.dimension_0()) || + (phaseLenEstimate > (int) k_ssa_itemLoc.dimension_1())) { + k_ssa_itemLoc = DAT::tdual_int_2d("NPairSSAKokkos::ssa_itemLoc",ssa_phaseCt,phaseLenEstimate); + ssa_itemLoc = k_ssa_itemLoc.view(); + k_ssa_itemLen = DAT::tdual_int_2d("NPairSSAKokkos::ssa_itemLen",ssa_phaseCt,phaseLenEstimate); + ssa_itemLen = k_ssa_itemLen.view(); + } + + NPairSSAKokkosExecute + data(*list, + k_cutneighsq.view(), + k_bincount.view(), + k_bins.view(), + k_gbincount.view(), + k_gbins.view(), + lbinxlo, lbinxhi, lbinylo, lbinyhi, lbinzlo, lbinzhi, + nstencil, sx1, sy1, sz1, + k_stencil.view(), + k_stencilxyz.view(), + k_nstencil_ssa.view(), + ssa_phaseCt, + k_ssa_phaseLen.view(), + k_ssa_itemLoc.view(), + k_ssa_itemLen.view(), + nlocal, + atomKK->k_x.view(), + atomKK->k_type.view(), + atomKK->k_mask.view(), + atomKK->k_molecule.view(), + atomKK->k_tag.view(), + atomKK->k_special.view(), + atomKK->k_nspecial.view(), + atomKK->molecular, + nbinx,nbiny,nbinz,mbinx,mbiny,mbinz,mbinxlo,mbinylo,mbinzlo, + bininvx,bininvy,bininvz, + exclude, nex_type, + k_ex1_type.view(), + k_ex2_type.view(), + k_ex_type.view(), + nex_group, + k_ex1_group.view(), + k_ex2_group.view(), + k_ex1_bit.view(), + k_ex2_bit.view(), + nex_mol, + k_ex_mol_group.view(), + k_ex_mol_bit.view(), + bboxhi,bboxlo, + domain->xperiodic,domain->yperiodic,domain->zperiodic, + domain->xprd_half,domain->yprd_half,domain->zprd_half); + + k_cutneighsq.sync(); + k_ex1_type.sync(); + k_ex2_type.sync(); + k_ex_type.sync(); + k_ex1_group.sync(); + k_ex2_group.sync(); + k_ex1_bit.sync(); + k_ex2_bit.sync(); + k_ex_mol_group.sync(); + k_ex_mol_bit.sync(); + k_bincount.sync(); + k_bins.sync(); + k_gbincount.sync(); + k_gbins.sync(); + atomKK->sync(Device,X_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|TAG_MASK|SPECIAL_MASK); + + data.special_flag[0] = special_flag[0]; + data.special_flag[1] = special_flag[1]; + data.special_flag[2] = special_flag[2]; + data.special_flag[3] = special_flag[3]; + + data.h_resize()=1; + while(data.h_resize()) { + data.h_new_maxneighs() = list->maxneighs; + data.h_resize() = 0; + + Kokkos::deep_copy(data.resize, data.h_resize); + Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs); + +#ifdef NOTYET + NPairSSAKokkosBuildFunctor f(data,atoms_per_bin*5*sizeof(X_FLOAT)); + Kokkos::parallel_for(nall, f); +#endif + data.build_locals(); + data.build_ghosts(); + + DeviceType::fence(); + deep_copy(data.h_resize, data.resize); + + if(data.h_resize()) { + deep_copy(data.h_new_maxneighs, data.new_maxneighs); + list->maxneighs = data.h_new_maxneighs() * 1.2; + list->d_neighbors = typename ArrayTypes::t_neighbors_2d("neighbors", list->d_neighbors.dimension_0(), list->maxneighs); + data.neigh_list.d_neighbors = list->d_neighbors; + data.neigh_list.maxneighs = list->maxneighs; + } + } + + k_ssa_phaseLen.modify(); + k_ssa_itemLoc.modify(); + k_ssa_itemLen.modify(); + + list->k_ilist.template modify(); +} + + +template +void NPairSSAKokkosExecute::build_locals() +{ + int n = 0; + int which = 0; + int inum = 0; + + int workPhase = 0; + // loop over bins with local atoms, storing half of the neighbors + for (int zoff = sz1 - 1; zoff >= 0; --zoff) { + for (int yoff = sy1 - 1; yoff >= 0; --yoff) { + for (int xoff = sx1 - 1; xoff >= 0; --xoff) { + int workItem = 0; + for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { + for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { + for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) { +// if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small"); + d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem starts in ilist + + for (int subphase = 0; subphase < 4; subphase++) { + int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0); + int s_xbin = xbin + ((subphase & 0x1) ? sx1 - 1 : 0); + if ((s_ybin < lbinylo) || (s_ybin >= lbinyhi)) continue; + if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; + + int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; + for (int il = 0; il < c_bincount(ibin); ++il) { + const int i = c_bins(ibin, il); + n = 0; + + const AtomNeighbors neighbors_i = neigh_list.get_neighbors(inum); + const X_FLOAT xtmp = x(i, 0); + const X_FLOAT ytmp = x(i, 1); + const X_FLOAT ztmp = x(i, 2); + const int itype = type(i); + + const typename ArrayTypes::t_int_1d_const_um stencil + = d_stencil; + + // loop over all local atoms in the current stencil "subphase" + for (int k = d_nstencil_ssa(subphase); k < d_nstencil_ssa(subphase+1); k++) { + const int jbin = ibin+stencil(k); + int jl; + if (jbin != ibin) jl = 0; + else jl = il + 1; // same bin as i, so start just past i in the bin + for (; jl < c_bincount(jbin); ++jl) { + const int j = c_bins(jbin, jl); + const int jtype = type(j); + if(exclude && exclusion(i,j,itype,jtype)) continue; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const X_FLOAT rsq = delx*delx + dely*dely + delz*delz; + if(rsq <= cutneighsq(itype,jtype)) { + if (molecular) { + if (!moltemplate) + which = find_special(i,j); + /* else if (imol >= 0) */ + /* which = find_special(onemols[imol]->special[iatom], */ + /* onemols[imol]->nspecial[iatom], */ + /* tag[j]-tagprev); */ + /* else which = 0; */ + if (which == 0){ + if(n 0) { + if(n 0) { + neigh_list.d_numneigh(inum) = n; + neigh_list.d_ilist(inum++) = i; + if(n > neigh_list.maxneighs) { + resize() = 1; + if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); + } + } + } + } + // record where workItem ends in ilist + d_ssa_itemLen(workPhase,workItem) = inum - d_ssa_itemLoc(workPhase,workItem); + if (d_ssa_itemLen(workPhase,workItem) > 0) workItem++; + } + } + } + + // record where workPhase ends + d_ssa_phaseLen(workPhase++) = workItem; + } + } + } + +//FIXME if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong"); + + neigh_list.inum = inum; //FIXME +} + + +template +void NPairSSAKokkosExecute::build_ghosts() +{ + int n = 0; + int which = 0; + int inum = neigh_list.inum; + int gnum = 0; + neigh_list.AIRct_ssa[0] = inum; //FIXME + + // loop over AIR ghost atoms, storing their local neighbors + // since these are ghosts, must check if stencil bin is out of bounds + for (int airnum = 1; airnum <= 7; airnum++) { + int locAIRct = 0; + for (int il = 0; il < c_gbincount(airnum); ++il) { + const int i = c_gbins(airnum, il); + n = 0; + + const AtomNeighbors neighbors_i = neigh_list.get_neighbors(inum + gnum); + const X_FLOAT xtmp = x(i, 0); + const X_FLOAT ytmp = x(i, 1); + const X_FLOAT ztmp = x(i, 2); + const int itype = type(i); + + const typename ArrayTypes::t_int_1d_const_um stencil + = d_stencil; + + int loc[3]; + const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0])); + + // loop over AIR ghost atoms in all bins in "full" stencil + // Note: the non-AIR ghost atoms have already been filtered out + for (int k = 0; k < nstencil; k++) { + int xbin2 = loc[0] + d_stencilxyz(k,0); + int ybin2 = loc[1] + d_stencilxyz(k,1); + int zbin2 = loc[2] + d_stencilxyz(k,2); + // Skip it if this bin is outside the extent of local bins + if (xbin2 < lbinxlo || xbin2 >= lbinxhi || + ybin2 < lbinylo || ybin2 >= lbinyhi || + zbin2 < lbinzlo || zbin2 >= lbinzhi) continue; + const int jbin = ibin+stencil(k); + for (int jl = 0; jl < c_bincount(jbin); ++jl) { + const int j = c_bins(jbin, jl); + const int jtype = type(j); + if(exclude && exclusion(i,j,itype,jtype)) continue; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const X_FLOAT rsq = delx*delx + dely*dely + delz*delz; + if(rsq <= cutneighsq(itype,jtype)) { + if (molecular) { + if (!moltemplate) + which = find_special(i,j); + /* else if (imol >= 0) */ + /* which = find_special(onemols[imol]->special[iatom], */ + /* onemols[imol]->nspecial[iatom], */ + /* tag[j]-tagprev); */ + /* else which = 0; */ + if (which == 0){ + if(n 0) { + if(n 0) { + neigh_list.d_numneigh(inum + gnum) = n; + neigh_list.d_ilist(inum + (gnum++)) = i; + if(n > neigh_list.maxneighs) { + resize() = 1; + if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); + } + ++locAIRct; + } + } + neigh_list.AIRct_ssa[airnum] = locAIRct; //FIXME + } + neigh_list.gnum = gnum; //FIXME +} + +} + +namespace LAMMPS_NS { +template class NPairSSAKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class NPairSSAKokkos; +#endif +} diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h new file mode 100644 index 0000000000..a656fe32ba --- /dev/null +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -0,0 +1,334 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef NPAIR_CLASS + +typedef NPairSSAKokkos NPairSSAKokkosHost; +NPairStyle(half/bin/newton/ssa/kk/host, + NPairSSAKokkosHost, + NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST | NP_KOKKOS_HOST) + +typedef NPairSSAKokkos NPairSSAKokkosDevice; +NPairStyle(half/bin/newton/ssa/kk/device, + NPairSSAKokkosDevice, + NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST | NP_KOKKOS_DEVICE) + +#else + +#ifndef LMP_NPAIR_SSA_KOKKOS_H +#define LMP_NPAIR_SSA_KOKKOS_H + +#include "npair.h" +#include "neigh_list_kokkos.h" + +namespace LAMMPS_NS { + +template +class NPairSSAKokkos : public NPair { + public: + typedef ArrayTypes AT; + + // SSA Work plan data structures + int ssa_phaseCt; + DAT::tdual_int_1d k_ssa_phaseLen; + DAT::tdual_int_2d k_ssa_itemLoc; + DAT::tdual_int_2d k_ssa_itemLen; + typename AT::t_int_1d ssa_phaseLen; + typename AT::t_int_2d ssa_itemLoc; + typename AT::t_int_2d ssa_itemLen; + + NPairSSAKokkos(class LAMMPS *); + ~NPairSSAKokkos() {} + void copy_neighbor_info(); + void copy_bin_info(); + void copy_stencil_info(); + void build(class NeighList *); + private: + // data from Neighbor class + + DAT::tdual_xfloat_2d k_cutneighsq; + + // exclusion data from Neighbor class + + DAT::tdual_int_1d k_ex1_type,k_ex2_type; + DAT::tdual_int_2d k_ex_type; + DAT::tdual_int_1d k_ex1_group,k_ex2_group; + DAT::tdual_int_1d k_ex1_bit,k_ex2_bit; + DAT::tdual_int_1d k_ex_mol_group; + DAT::tdual_int_1d k_ex_mol_bit; + + // data from NBinSSA class + + int atoms_per_bin; + DAT::tdual_int_1d k_bincount; + DAT::tdual_int_2d k_bins; + int ghosts_per_gbin; + DAT::tdual_int_1d k_gbincount; + DAT::tdual_int_2d k_gbins; + int lbinxlo, lbinxhi, lbinylo, lbinyhi, lbinzlo, lbinzhi; + + // data from NStencilSSA class + + int nstencil; + DAT::tdual_int_1d k_stencil; // # of J neighs for each I + DAT::tdual_int_1d_3 k_stencilxyz; + DAT::tdual_int_1d k_nstencil_ssa; + int sx1, sy1, sz1; +}; + +template +class NPairSSAKokkosExecute +{ + typedef ArrayTypes AT; + + public: + NeighListKokkos neigh_list; + + // data from Neighbor class + + const typename AT::t_xfloat_2d_randomread cutneighsq; + + // exclusion data from Neighbor class + + const int exclude; + + const int nex_type; + const typename AT::t_int_1d_const ex1_type,ex2_type; + const typename AT::t_int_2d_const ex_type; + + const int nex_group; + const typename AT::t_int_1d_const ex1_group,ex2_group; + const typename AT::t_int_1d_const ex1_bit,ex2_bit; + + const int nex_mol; + const typename AT::t_int_1d_const ex_mol_group; + const typename AT::t_int_1d_const ex_mol_bit; + + // data from NBinSSA class + + const typename AT::t_int_1d bincount; + const typename AT::t_int_1d_const c_bincount; + typename AT::t_int_2d bins; + typename AT::t_int_2d_const c_bins; + const typename AT::t_int_1d gbincount; + const typename AT::t_int_1d_const c_gbincount; + typename AT::t_int_2d gbins; + typename AT::t_int_2d_const c_gbins; + const int lbinxlo, lbinxhi, lbinylo, lbinyhi, lbinzlo, lbinzhi; + + + // data from NStencil class + + const int nstencil; + const int sx1, sy1, sz1; + typename AT::t_int_1d d_stencil; // # of J neighs for each I + typename AT::t_int_1d_3 d_stencilxyz; + typename AT::t_int_1d d_nstencil_ssa; + + // data from Atom class + + const typename AT::t_x_array_randomread x; + const typename AT::t_int_1d_const type,mask; + const typename AT::t_tagint_1d_const molecule; + const typename AT::t_tagint_1d_const tag; + const typename AT::t_tagint_2d_const special; + const typename AT::t_int_2d_const nspecial; + const int molecular; + int moltemplate; + + int special_flag[4]; + + const int nbinx,nbiny,nbinz; + const int mbinx,mbiny,mbinz; + const int mbinxlo,mbinylo,mbinzlo; + const X_FLOAT bininvx,bininvy,bininvz; + X_FLOAT bboxhi[3],bboxlo[3]; + + const int nlocal; + + typename AT::t_int_scalar resize; + typename AT::t_int_scalar new_maxneighs; + typename ArrayTypes::t_int_scalar h_resize; + typename ArrayTypes::t_int_scalar h_new_maxneighs; + + const int xperiodic, yperiodic, zperiodic; + const int xprd_half, yprd_half, zprd_half; + + // SSA Work plan data structures + int ssa_phaseCt; + typename AT::t_int_1d d_ssa_phaseLen; + typename AT::t_int_2d d_ssa_itemLoc; + typename AT::t_int_2d d_ssa_itemLen; + + NPairSSAKokkosExecute( + const NeighListKokkos &_neigh_list, + const typename AT::t_xfloat_2d_randomread &_cutneighsq, + const typename AT::t_int_1d &_bincount, + const typename AT::t_int_2d &_bins, + const typename AT::t_int_1d &_gbincount, + const typename AT::t_int_2d &_gbins, + const int _lbinxlo, const int _lbinxhi, + const int _lbinylo, const int _lbinyhi, + const int _lbinzlo, const int _lbinzhi, + const int _nstencil, const int _sx1, const int _sy1, const int _sz1, + const typename AT::t_int_1d &_d_stencil, + const typename AT::t_int_1d_3 &_d_stencilxyz, + const typename AT::t_int_1d &_d_nstencil_ssa, + const int _ssa_phaseCt, + const typename AT::t_int_1d &_d_ssa_phaseLen, + const typename AT::t_int_2d &_d_ssa_itemLoc, + const typename AT::t_int_2d &_d_ssa_itemLen, + const int _nlocal, + const typename AT::t_x_array_randomread &_x, + const typename AT::t_int_1d_const &_type, + const typename AT::t_int_1d_const &_mask, + const typename AT::t_tagint_1d_const &_molecule, + const typename AT::t_tagint_1d_const &_tag, + const typename AT::t_tagint_2d_const &_special, + const typename AT::t_int_2d_const &_nspecial, + const int &_molecular, + const int & _nbinx,const int & _nbiny,const int & _nbinz, + const int & _mbinx,const int & _mbiny,const int & _mbinz, + const int & _mbinxlo,const int & _mbinylo,const int & _mbinzlo, + const X_FLOAT &_bininvx,const X_FLOAT &_bininvy,const X_FLOAT &_bininvz, + const int & _exclude,const int & _nex_type, + const typename AT::t_int_1d_const & _ex1_type, + const typename AT::t_int_1d_const & _ex2_type, + const typename AT::t_int_2d_const & _ex_type, + const int & _nex_group, + const typename AT::t_int_1d_const & _ex1_group, + const typename AT::t_int_1d_const & _ex2_group, + const typename AT::t_int_1d_const & _ex1_bit, + const typename AT::t_int_1d_const & _ex2_bit, + const int & _nex_mol, + const typename AT::t_int_1d_const & _ex_mol_group, + const typename AT::t_int_1d_const & _ex_mol_bit, + const X_FLOAT *_bboxhi, const X_FLOAT* _bboxlo, + const int & _xperiodic, const int & _yperiodic, const int & _zperiodic, + const int & _xprd_half, const int & _yprd_half, const int & _zprd_half): + neigh_list(_neigh_list), cutneighsq(_cutneighsq), + bincount(_bincount),c_bincount(_bincount),bins(_bins),c_bins(_bins), + gbincount(_gbincount),c_gbincount(_gbincount),gbins(_gbins),c_gbins(_gbins), + lbinxlo(_lbinxlo),lbinxhi(_lbinxhi), + lbinylo(_lbinylo),lbinyhi(_lbinyhi), + lbinzlo(_lbinzlo),lbinzhi(_lbinzhi), + nstencil(_nstencil),sx1(_sx1),sy1(_sy1),sz1(_sz1), + d_stencil(_d_stencil),d_stencilxyz(_d_stencilxyz),d_nstencil_ssa(_d_nstencil_ssa), + ssa_phaseCt(_ssa_phaseCt), + d_ssa_phaseLen(_d_ssa_phaseLen), + d_ssa_itemLoc(_d_ssa_itemLoc), + d_ssa_itemLen(_d_ssa_itemLen), + nlocal(_nlocal), + x(_x),type(_type),mask(_mask),molecule(_molecule), + tag(_tag),special(_special),nspecial(_nspecial),molecular(_molecular), + nbinx(_nbinx),nbiny(_nbiny),nbinz(_nbinz), + mbinx(_mbinx),mbiny(_mbiny),mbinz(_mbinz), + mbinxlo(_mbinxlo),mbinylo(_mbinylo),mbinzlo(_mbinzlo), + bininvx(_bininvx),bininvy(_bininvy),bininvz(_bininvz), + exclude(_exclude),nex_type(_nex_type), + ex1_type(_ex1_type),ex2_type(_ex2_type),ex_type(_ex_type), + nex_group(_nex_group), + ex1_group(_ex1_group),ex2_group(_ex2_group), + ex1_bit(_ex1_bit),ex2_bit(_ex2_bit),nex_mol(_nex_mol), + ex_mol_group(_ex_mol_group),ex_mol_bit(_ex_mol_bit), + xperiodic(_xperiodic),yperiodic(_yperiodic),zperiodic(_zperiodic), + xprd_half(_xprd_half),yprd_half(_yprd_half),zprd_half(_zprd_half) { + + if (molecular == 2) moltemplate = 1; + else moltemplate = 0; + + bboxlo[0] = _bboxlo[0]; bboxlo[1] = _bboxlo[1]; bboxlo[2] = _bboxlo[2]; + bboxhi[0] = _bboxhi[0]; bboxhi[1] = _bboxhi[1]; bboxhi[2] = _bboxhi[2]; + + resize = typename AT::t_int_scalar("NeighborKokkosFunctor::resize"); +#ifndef KOKKOS_USE_CUDA_UVM + h_resize = Kokkos::create_mirror_view(resize); +#else + h_resize = resize; +#endif + h_resize() = 1; + new_maxneighs = typename AT:: + t_int_scalar("NeighborKokkosFunctor::new_maxneighs"); +#ifndef KOKKOS_USE_CUDA_UVM + h_new_maxneighs = Kokkos::create_mirror_view(new_maxneighs); +#else + h_new_maxneighs = new_maxneighs; +#endif + h_new_maxneighs() = neigh_list.maxneighs; + }; + + ~NPairSSAKokkosExecute() {neigh_list.clean_copy();}; + + void build_locals(); + void build_ghosts(); + + KOKKOS_INLINE_FUNCTION + int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z, int* i) const + { + int ix,iy,iz; + + if (x >= bboxhi[0]) + ix = static_cast ((x-bboxhi[0])*bininvx) + nbinx; + else if (x >= bboxlo[0]) { + ix = static_cast ((x-bboxlo[0])*bininvx); + ix = MIN(ix,nbinx-1); + } else + ix = static_cast ((x-bboxlo[0])*bininvx) - 1; + + if (y >= bboxhi[1]) + iy = static_cast ((y-bboxhi[1])*bininvy) + nbiny; + else if (y >= bboxlo[1]) { + iy = static_cast ((y-bboxlo[1])*bininvy); + iy = MIN(iy,nbiny-1); + } else + iy = static_cast ((y-bboxlo[1])*bininvy) - 1; + + if (z >= bboxhi[2]) + iz = static_cast ((z-bboxhi[2])*bininvz) + nbinz; + else if (z >= bboxlo[2]) { + iz = static_cast ((z-bboxlo[2])*bininvz); + iz = MIN(iz,nbinz-1); + } else + iz = static_cast ((z-bboxlo[2])*bininvz) - 1; + + i[0] = ix - mbinxlo; + i[1] = iy - mbinylo; + i[2] = iz - mbinzlo; + + return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + } + + KOKKOS_INLINE_FUNCTION + int exclusion(const int &i,const int &j, const int &itype,const int &jtype) const; + + KOKKOS_INLINE_FUNCTION + int find_special(const int &i, const int &j) const; + + KOKKOS_INLINE_FUNCTION + int minimum_image_check(double dx, double dy, double dz) const { + if (xperiodic && fabs(dx) > xprd_half) return 1; + if (yperiodic && fabs(dy) > yprd_half) return 1; + if (zperiodic && fabs(dz) > zprd_half) return 1; + return 0; + } + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ -- GitLab From b27cc8f474e1a1284d242d209e5fa3ba0e77c5f7 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 20 Feb 2017 14:09:11 -0500 Subject: [PATCH 151/337] USER-DPD: use LAMBDA instead of functor for ghost binning in nbin_ssa_kokkos --- src/KOKKOS/nbin_ssa_kokkos.cpp | 32 +++++++++++--------------------- src/KOKKOS/nbin_ssa_kokkos.h | 18 ------------------ 2 files changed, 11 insertions(+), 39 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 6ed8e9f3e4..32a77119de 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -122,9 +122,17 @@ void NBinSSAKokkos::bin_atoms() subhi_[1] = domain->subhi[1]; subhi_[2] = domain->subhi[2]; - NPairSSAKokkosBinGhostsFunctor f(*this); - - Kokkos::parallel_for(atom->nghost, f); + Kokkos::parallel_for(Kokkos::RangePolicy(atom->nlocal,atom->nlocal+atom->nghost), KOKKOS_LAMBDA (const int i) { + const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2)); + if (iAIR > 0) { // include only ghost atoms in an AIR + const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); + if(ac < (int) gbins.dimension_1()) { + gbins(iAIR, ac) = i; + } else { + d_resize() = 1; + } + } + }); DeviceType::fence(); deep_copy(h_resize, d_resize); @@ -184,24 +192,6 @@ void NBinSSAKokkos::bin_atoms() /* ---------------------------------------------------------------------- */ -template -KOKKOS_INLINE_FUNCTION -void NBinSSAKokkos::binGhostsItem(const int &i_) const -{ - const int i = i_ + atom->nlocal; - const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2)); - if (iAIR > 0) { // include only ghost atoms in an AIR - const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); - if(ac < (int) gbins.dimension_1()) { - gbins(iAIR, ac) = i; - } else { - d_resize() = 1; - } - } -} - -/* ---------------------------------------------------------------------- */ - template KOKKOS_INLINE_FUNCTION void NBinSSAKokkos::binAtomsItem(const int &i) const diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index a16cb2d0b7..488c1034f5 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -77,9 +77,6 @@ class NBinSSAKokkos : public NBinStandard { KOKKOS_INLINE_FUNCTION void binAtomsItem(const int &i) const; - KOKKOS_INLINE_FUNCTION - void binGhostsItem(const int &i) const; - /* ---------------------------------------------------------------------- convert atom coords into the ssa active interaction region number ------------------------------------------------------------------------- */ @@ -153,21 +150,6 @@ class NBinSSAKokkos : public NBinStandard { double sublo_[3], subhi_[3]; }; -template -struct NPairSSAKokkosBinGhostsFunctor { - typedef DeviceType device_type; - - const NBinSSAKokkos c; - - NPairSSAKokkosBinGhostsFunctor(const NBinSSAKokkos &_c): - c(_c) {}; - ~NPairSSAKokkosBinGhostsFunctor() {} - KOKKOS_INLINE_FUNCTION - void operator() (const int & i) const { - c.binGhostsItem(i); - } -}; - template struct NPairSSAKokkosBinAtomsFunctor { typedef DeviceType device_type; -- GitLab From 1db62a57b5ddbd579f1040d977ee659b2c377f89 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 13:17:49 -0500 Subject: [PATCH 152/337] USER-DPD: pair_dpd_fdt_energy_kokkos: enable STACKPARAMS specialization --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 117 ++++++++++++++-------- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 24 ++--- 2 files changed, 89 insertions(+), 52 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 84a489bcc3..aaf638fac3 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -49,7 +49,6 @@ PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : execution_space = ExecutionSpaceFromDevice::space; datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; - STACKPARAMS = 0; } /* ---------------------------------------------------------------------- */ @@ -171,21 +170,41 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) if (splitFDT_flag) { if (!a0_is_zero) { - if (neighflag == HALF) { - if (newton_pair) { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } else { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if(atom->ntypes > MAX_TYPES_STACKPARAMS) { + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } - } else if (neighflag == HALFTHREAD) { - if (newton_pair) { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } else { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } } @@ -209,21 +228,41 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) // loop over neighbors of my atoms - if (neighflag == HALF) { - if (newton_pair) { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } else { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if(atom->ntypes > MAX_TYPES_STACKPARAMS) { + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } - } else if (neighflag == HALFTHREAD) { - if (newton_pair) { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } else { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } @@ -270,9 +309,9 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyZero, con } template -template +template KOKKOS_INLINE_FUNCTION -void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii, EV_FLOAT& ev) const { +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii, EV_FLOAT& ev) const { // The f array is atomic for Half/Thread neighbor style Kokkos::View::value> > a_f = f; @@ -346,17 +385,17 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp } template -template +template KOKKOS_INLINE_FUNCTION -void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii) const { +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii) const { EV_FLOAT ev; - this->template operator()(TagPairDPDfdtEnergyComputeSplit(), ii, ev); + this->template operator()(TagPairDPDfdtEnergyComputeSplit(), ii, ev); } template -template +template KOKKOS_INLINE_FUNCTION -void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii, EV_FLOAT& ev) const { +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii, EV_FLOAT& ev) const { // These array are atomic for Half/Thread neighbor style Kokkos::View::value> > a_f = f; @@ -503,11 +542,11 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo } template -template +template KOKKOS_INLINE_FUNCTION -void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii) const { +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii) const { EV_FLOAT ev; - this->template operator()(TagPairDPDfdtEnergyComputeNoSplit(), ii, ev); + this->template operator()(TagPairDPDfdtEnergyComputeNoSplit(), ii, ev); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 7d1749eb94..9689712273 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -32,10 +32,10 @@ namespace LAMMPS_NS { struct TagPairDPDfdtEnergyZero{}; -template +template struct TagPairDPDfdtEnergyComputeSplit{}; -template +template struct TagPairDPDfdtEnergyComputeNoSplit{}; template @@ -54,21 +54,21 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { KOKKOS_INLINE_FUNCTION void operator()(TagPairDPDfdtEnergyZero, const int&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairDPDfdtEnergyComputeSplit, const int&, EV_FLOAT&) const; + void operator()(TagPairDPDfdtEnergyComputeSplit, const int&, EV_FLOAT&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairDPDfdtEnergyComputeSplit, const int&) const; + void operator()(TagPairDPDfdtEnergyComputeSplit, const int&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&, EV_FLOAT&) const; + void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&, EV_FLOAT&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&) const; + void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&) const; template KOKKOS_INLINE_FUNCTION @@ -92,7 +92,6 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { protected: int eflag,vflag; int nlocal,neighflag; - int STACKPARAMS; double dtinvsqrt; double boltz,ftm2v; double special_lj[4]; @@ -102,11 +101,10 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { Kokkos::DualView k_params; typename Kokkos::DualView::t_dev_const_um params; - // hardwired to space for 15 atom types + // hardwired to space for MAX_TYPES_STACKPARAMS (12) atom types params_dpd m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; - F_FLOAT m_cut[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_x_array c_x; typename ArrayTypes::t_v_array_randomread v; -- GitLab From aecafecaa2f89f6db8c90ec5af0db429e736b82e Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 13:21:26 -0500 Subject: [PATCH 153/337] USER-DPD: fix missing host prefixes in AtomVecDPDKokkos::pack_comm --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index f46f284f14..18f63599e4 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -563,10 +563,10 @@ int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf, buf[m++] = h_x(j,0); buf[m++] = h_x(j,1); buf[m++] = h_x(j,2); - buf[m++] = dpdTheta[j]; - buf[m++] = uCond[j]; - buf[m++] = uMech[j]; - buf[m++] = uChem[j]; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; } } else { if (domain->triclinic == 0) { -- GitLab From 2f04e87d0794c66e9fbe0073690e64f7353cfcec Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 13:24:18 -0500 Subject: [PATCH 154/337] USER-DPD: make PairDPDfdtEnergyKokkos's rand_pool public so it can be reused --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 9689712273..deb264c37e 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -89,6 +89,15 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { DAT::tdual_efloat_1d k_duCond,k_duMech; + Kokkos::Random_XorShift64_Pool rand_pool; + typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; + + // RandPoolWrap rand_pool; + // typedef RandWrap rand_type; + + typename ArrayTypes::tdual_ffloat_2d k_cutsq; + typename ArrayTypes::t_ffloat_2d d_cutsq; + protected: int eflag,vflag; int nlocal,neighflag; @@ -125,15 +134,6 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { typename AT::t_int_1d_randomread d_ilist; typename AT::t_int_1d_randomread d_numneigh; - typename ArrayTypes::tdual_ffloat_2d k_cutsq; - typename ArrayTypes::t_ffloat_2d d_cutsq; - - /**/Kokkos::Random_XorShift64_Pool rand_pool; - typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type;/**/ - - /**RandPoolWrap rand_pool; - typedef RandWrap rand_type;/**/ - friend void pair_virial_fdotr_compute(PairDPDfdtEnergyKokkos*); }; -- GitLab From a341a6bca927e84a9fc947e402459466ceded503 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 13:27:27 -0500 Subject: [PATCH 155/337] USER-DPD: make locals & ghosts use similar SSA work plan data structure Kokkos SSA won't use AIRct_ssa[], but still used for non-Kokkos for now. --- src/KOKKOS/npair_ssa_kokkos.cpp | 31 +++++++++++++++++++++++++------ src/KOKKOS/npair_ssa_kokkos.h | 20 ++++++++++++++++++++ 2 files changed, 45 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 752fc0c938..c70fd0087e 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -31,7 +31,7 @@ namespace LAMMPS_NS { /* ---------------------------------------------------------------------- */ template -NPairSSAKokkos::NPairSSAKokkos(LAMMPS *lmp) : NPair(lmp), ssa_phaseCt(27) +NPairSSAKokkos::NPairSSAKokkos(LAMMPS *lmp) : NPair(lmp), ssa_phaseCt(27), ssa_gphaseCt(7) { } @@ -214,6 +214,7 @@ void NPairSSAKokkos::build(NeighList *list_) int ybin = (lbinyhi - lbinylo + sy1 - 1) / sy1 + 1; int zbin = (lbinzhi - lbinzlo + sz1 - 1) / sz1 + 1; int phaseLenEstimate = xbin*ybin*zbin; + int gphaseLenEstimate = 1; //FIXME make this 4 eventually if (ssa_phaseCt > (int) k_ssa_phaseLen.dimension_0()) { k_ssa_phaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_phaseLen",ssa_phaseCt); @@ -227,6 +228,18 @@ void NPairSSAKokkos::build(NeighList *list_) ssa_itemLen = k_ssa_itemLen.view(); } + if (ssa_gphaseCt > (int) k_ssa_gphaseLen.dimension_0()) { + k_ssa_gphaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_gphaseLen",ssa_gphaseCt); + ssa_gphaseLen = k_ssa_gphaseLen.view(); + } + if ((ssa_gphaseCt > (int) k_ssa_gitemLoc.dimension_0()) || + (gphaseLenEstimate > (int) k_ssa_gitemLoc.dimension_1())) { + k_ssa_gitemLoc = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLoc",ssa_gphaseCt,gphaseLenEstimate); + ssa_gitemLoc = k_ssa_gitemLoc.view(); + k_ssa_gitemLen = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLen",ssa_gphaseCt,gphaseLenEstimate); + ssa_gitemLen = k_ssa_gitemLen.view(); + } + NPairSSAKokkosExecute data(*list, k_cutneighsq.view(), @@ -243,6 +256,10 @@ void NPairSSAKokkos::build(NeighList *list_) k_ssa_phaseLen.view(), k_ssa_itemLoc.view(), k_ssa_itemLen.view(), + ssa_gphaseCt, + k_ssa_gphaseLen.view(), + k_ssa_gitemLoc.view(), + k_ssa_gitemLen.view(), nlocal, atomKK->k_x.view(), atomKK->k_type.view(), @@ -444,12 +461,13 @@ void NPairSSAKokkosExecute::build_ghosts() int which = 0; int inum = neigh_list.inum; int gnum = 0; - neigh_list.AIRct_ssa[0] = inum; //FIXME // loop over AIR ghost atoms, storing their local neighbors // since these are ghosts, must check if stencil bin is out of bounds - for (int airnum = 1; airnum <= 7; airnum++) { - int locAIRct = 0; + for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { + int airnum = workPhase + 1; + int workItem = 0; //FIXME for now, there is only 1 workItem for each ghost AIR + d_ssa_gitemLoc(workPhase, workItem) = inum + gnum; // record where workItem starts in ilist for (int il = 0; il < c_gbincount(airnum); ++il) { const int i = c_gbins(airnum, il); n = 0; @@ -521,10 +539,11 @@ void NPairSSAKokkosExecute::build_ghosts() resize() = 1; if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); } - ++locAIRct; } } - neigh_list.AIRct_ssa[airnum] = locAIRct; //FIXME + // record where workItem ends in ilist + d_ssa_gitemLen(workPhase,workItem) = inum + gnum - d_ssa_gitemLoc(workPhase,workItem); + if (d_ssa_gitemLen(workPhase,workItem) > 0) workItem++; } neigh_list.gnum = gnum; //FIXME } diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index a656fe32ba..e38d648984 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -47,6 +47,14 @@ class NPairSSAKokkos : public NPair { typename AT::t_int_2d ssa_itemLoc; typename AT::t_int_2d ssa_itemLen; + const int ssa_gphaseCt; + DAT::tdual_int_1d k_ssa_gphaseLen; + DAT::tdual_int_2d k_ssa_gitemLoc; + DAT::tdual_int_2d k_ssa_gitemLen; + typename AT::t_int_1d ssa_gphaseLen; + typename AT::t_int_2d ssa_gitemLoc; + typename AT::t_int_2d ssa_gitemLen; + NPairSSAKokkos(class LAMMPS *); ~NPairSSAKokkos() {} void copy_neighbor_info(); @@ -169,6 +177,10 @@ class NPairSSAKokkosExecute typename AT::t_int_1d d_ssa_phaseLen; typename AT::t_int_2d d_ssa_itemLoc; typename AT::t_int_2d d_ssa_itemLen; + int ssa_gphaseCt; + typename AT::t_int_1d d_ssa_gphaseLen; + typename AT::t_int_2d d_ssa_gitemLoc; + typename AT::t_int_2d d_ssa_gitemLen; NPairSSAKokkosExecute( const NeighListKokkos &_neigh_list, @@ -188,6 +200,10 @@ class NPairSSAKokkosExecute const typename AT::t_int_1d &_d_ssa_phaseLen, const typename AT::t_int_2d &_d_ssa_itemLoc, const typename AT::t_int_2d &_d_ssa_itemLen, + const int _ssa_gphaseCt, + const typename AT::t_int_1d &_d_ssa_gphaseLen, + const typename AT::t_int_2d &_d_ssa_gitemLoc, + const typename AT::t_int_2d &_d_ssa_gitemLen, const int _nlocal, const typename AT::t_x_array_randomread &_x, const typename AT::t_int_1d_const &_type, @@ -228,6 +244,10 @@ class NPairSSAKokkosExecute d_ssa_phaseLen(_d_ssa_phaseLen), d_ssa_itemLoc(_d_ssa_itemLoc), d_ssa_itemLen(_d_ssa_itemLen), + ssa_gphaseCt(_ssa_gphaseCt), + d_ssa_gphaseLen(_d_ssa_gphaseLen), + d_ssa_gitemLoc(_d_ssa_gitemLoc), + d_ssa_gitemLen(_d_ssa_gitemLen), nlocal(_nlocal), x(_x),type(_type),mask(_mask),molecule(_molecule), tag(_tag),special(_special),nspecial(_nspecial),molecular(_molecular), -- GitLab From f7a48719adba859eede3808e69556f1e33e4dbf0 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 13:35:48 -0500 Subject: [PATCH 156/337] USER-DPD: first attempt at fix_shardlow_kokkos... It compiles! --- src/KOKKOS/fix_shardlow_kokkos.cpp | 718 +++++++++++++++++++++++++++++ src/KOKKOS/fix_shardlow_kokkos.h | 154 +++++++ 2 files changed, 872 insertions(+) create mode 100644 src/KOKKOS/fix_shardlow_kokkos.cpp create mode 100644 src/KOKKOS/fix_shardlow_kokkos.h diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp new file mode 100644 index 0000000000..7b2810bb4c --- /dev/null +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -0,0 +1,718 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + James Larentzos (U.S. Army Research Laboratory) + and Timothy I. Mattox (Engility Corporation) + + Martin Lisal (Institute of Chemical Process Fundamentals + of the Czech Academy of Sciences and J. E. Purkinje University) + + John Brennan, Joshua Moore and William Mattson (Army Research Lab) + + Please cite the related publications: + J. P. Larentzos, J. K. Brennan, J. D. Moore, M. Lisal, W. D. Mattson, + "Parallel implementation of isothermal and isoenergetic Dissipative + Particle Dynamics using Shardlow-like splitting algorithms", + Computer Physics Communications, 2014, 185, pp 1987--1998. + + M. Lisal, J. K. Brennan, J. Bonet Avalos, "Dissipative particle dynamics + at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using + Shardlow-like splitting algorithms", Journal of Chemical Physics, 2011, + 135, 204105. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "fix_shardlow_kokkos.h" +#include "atom.h" +#include "atom_masks.h" +#include "atom_kokkos.h" +#include "force.h" +#include "update.h" +#include "respa.h" +#include "error.h" +#include +#include "atom_vec.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_list_kokkos.h" +#include "neigh_request.h" +#include "random_mars.h" +#include "memory.h" +#include "domain.h" +#include "modify.h" +// #include "pair_dpd_fdt.h" +#include "pair_dpd_fdt_energy_kokkos.h" +#include "pair.h" +#include "npair_ssa_kokkos.h" +#include "citeme.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define EPSILON 1.0e-10 +#define EPSILON_SQUARED ((EPSILON) * (EPSILON)) + + +/* ---------------------------------------------------------------------- */ + +template +FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **arg) : + FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0) +{ + kokkosable = 1; +// atomKK = (AtomKokkos *) atom; +// execution_space = ExecutionSpaceFromDevice::space; + +// datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | Q_MASK | TYPE_MASK; +// datamask_modify = Q_MASK | X_MASK; + + if (narg != 3) error->all(FLERR,"Illegal fix shardlow command"); + +// k_pairDPD = NULL; + k_pairDPDE = NULL; +// k_pairDPD = (PairDPDfdtKokkos *) force->pair_match("dpd/fdt",1); + k_pairDPDE = (PairDPDfdtEnergyKokkos *) force->pair_match("dpd/fdt/energy/kk",1); + +// if(k_pairDPDE){ + comm_forward = 3; + comm_reverse = 5; + p_rand_pool = &(k_pairDPDE->rand_pool); +// } else { +// comm_forward = 3; +// comm_reverse = 3; +// p_rand_pool = &(k_pairDPD->rand_pool); +// } + + + if(/* k_pairDPD == NULL &&*/ k_pairDPDE == NULL) + error->all(FLERR,"Must use pair_style "/*"dpd/fdt/kk or "*/"dpd/fdt/energy/kk with fix shardlow/kk"); + +} + +/* ---------------------------------------------------------------------- */ + +template +FixShardlowKokkos::~FixShardlowKokkos() +{ + ghostmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +template +int FixShardlowKokkos::setmask() +{ + int mask = 0; + mask |= INITIAL_INTEGRATE | PRE_NEIGHBOR; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShardlowKokkos::init() +{ + FixShardlow::init(); + + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + +// neighbor->requests[irequest]->pair = 0; +// neighbor->requests[irequest]->fix = 1; +// neighbor->requests[irequest]->ghost= 1; +// neighbor->requests[irequest]->ssa = 1; + + int ntypes = atom->ntypes; + k_params = Kokkos::DualView + ("FixShardlowKokkos::params",ntypes+1,ntypes+1); + params = k_params.template view(); +//FIXME either create cutsq and fill it in, or just point to pairDPD's... +// memory->destroy(cutsq); //FIXME +// memory->create_kokkos(k_cutsq,cutsq,ntypes+1,ntypes+1,"FixShardlowKokkos:cutsq"); + d_cutsq = k_pairDPDE->k_cutsq.template view(); //FIXME + + const double boltz2 = 2.0*force->boltz; + for (int i = 1; i <= ntypes; i++) { + for (int j = i; j <= ntypes; j++) { + F_FLOAT cutone = k_pairDPDE->cut[i][j]; +// k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; //FIXME + if (cutone > EPSILON) k_params.h_view(i,j).cutinv = 1.0/cutone; + else k_params.h_view(i,j).cutinv = FLT_MAX; + k_params.h_view(i,j).halfsigma = 0.5*k_pairDPDE->sigma[i][j]; + k_params.h_view(i,j).kappa = k_pairDPDE->kappa[i][j]; + k_params.h_view(i,j).alpha = sqrt(boltz2*k_pairDPDE->kappa[i][j]); + + k_params.h_view(j,i) = k_params.h_view(i,j); + + if(ik_cutsq.h_view(i,j); + } + } + } + + // k_cutsq.template modify(); + k_params.template modify(); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShardlowKokkos::init_list(int id, NeighList *ptr) +{ + k_list = static_cast*>(ptr); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShardlowKokkos::pre_neighbor() +{ + // NOTE: this logic is specific to orthogonal boxes, not triclinic + + // Enforce the constraint that ghosts must be contained in the nearest sub-domains + double bbx = domain->subhi[0] - domain->sublo[0]; + double bby = domain->subhi[1] - domain->sublo[1]; + double bbz = domain->subhi[2] - domain->sublo[2]; + + double rcut = 2.0*neighbor->cutneighmax; + + if (domain->triclinic) + error->all(FLERR,"Fix shardlow does not yet support triclinic geometries"); + + if(rcut >= bbx || rcut >= bby || rcut>= bbz ) + { + char fmt[] = {"Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either reduce the number of processors requested, or change the cutoff/skin: rcut= %e bbx= %e bby= %e bbz= %e\n"}; + char *msg = (char *) malloc(sizeof(fmt) + 4*15); + sprintf(msg, fmt, rcut, bbx, bby, bbz); + error->one(FLERR, msg); + } + + nlocal = atomKK->nlocal; + nghost = atomKK->nghost; + + // Allocate memory for h_v_t0 to hold the initial velocities for the ghosts + if (nghost > ghostmax) { + ghostmax = nghost; + k_v_t0 = DAT::tdual_v_array("FixShardlowKokkos:v_t0", ghostmax); + // d_v_t0 = k_v_t0.template view(); + h_v_t0 = k_v_t0.h_view; + } + + // Setup views of relevant data + x = atomKK->k_x.template view(); + v = atomKK->k_v.template view(); + h_v = atomKK->k_v.h_view; + uCond = atomKK->k_uCond.template view(); + h_uCond = atomKK->k_uCond.h_view; + uMech = atomKK->k_uMech.template view(); + h_uMech = atomKK->k_uMech.h_view; + type = atomKK->k_type.view(); + if (atomKK->rmass) { + massPerI = true; + masses = atomKK->k_rmass.view(); + } else { + massPerI = false; + masses = atomKK->k_mass.view(); + } +// if(k_pairDPDE){ + dpdTheta = atomKK->k_dpdTheta.view(); + +//} else { +//} +} + +template +void FixShardlowKokkos::setup_pre_neighbor() +{ + pre_neighbor(); +} + +/* ---------------------------------------------------------------------- */ + +#ifdef NOTNOW +/* ---------------------------------------------------------------------- + Perform the stochastic integration and Shardlow update for constant temperature + Allow for both per-type and per-atom mass + + NOTE: only implemented for orthogonal boxes, not triclinic +------------------------------------------------------------------------- */ +template +template +void FixShardlowKokkos::ssa_update_dpd( + int start_ii, int count +) +{ + rand_type rand_gen = p_rand_pool->get_state(); + + const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j + const double boltz_inv = 1.0/force->boltz; + const double ftm2v = force->ftm2v; + const double dt = update->dt; + int ct = count; + int ii = start_ii; + + while (ct-- > 0) { + const int i = d_ilist(ii); + const int jlen = d_numneigh(ii); + + const double xtmp = x(i, 0); + const double ytmp = x(i, 1); + const double ztmp = x(i, 2); + + // load velocity for i from memory + double vxi = v(i, 0); + double vyi = v(i, 1); + double vzi = v(i, 2); + + const int itype = type(i); + + const double mass_i = masses(massPerI ? i : itype); + const double massinv_i = 1.0 / mass_i; + + // Loop over Directional Neighbors only + for (int jj = 0; jj < jlen; jj++) { + const int j = d_neighbors(ii,jj) & NEIGHMASK; + int jtype = type[j]; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; + + // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test + if ((rsq < STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype)) + && (rsq >= EPSILON_SQUARED)) { + double r = sqrt(rsq); + double rinv = 1.0/r; + double delx_rinv = delx*rinv; + double dely_rinv = dely*rinv; + double delz_rinv = delz*rinv; + + double wr = 1.0 - r*(STACKPARAMS?m_params[itype][jtype].cutinv:params(itype,jtype).cutinv); + double wdt = wr*wr*dt; + + double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma; + double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; + + double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian(); + + const double mass_j = masses(massPerI ? j : jtype); + double massinv_j = 1.0 / mass_j; + + double gammaFactor = halfgamma_ij*wdt*ftm2v; + double inv_1p_mu_gammaFactor = 1.0/(1.0 + (massinv_i + massinv_j)*gammaFactor); + + double vxj = v(j, 0); + double vyj = v(j, 1); + double vzj = v(j, 2); + + // Compute the initial velocity difference between atom i and atom j + double delvx = vxi - vxj; + double delvy = vyi - vyj; + double delvz = vzi - vzj; + double dot_rinv = (delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz); + + // Compute momentum change between t and t+dt + double factorA = sigmaRand - gammaFactor*dot_rinv; + + // Update the velocity on i + vxi += delx_rinv*factorA*massinv_i; + vyi += dely_rinv*factorA*massinv_i; + vzi += delz_rinv*factorA*massinv_i; + + // Update the velocity on j + vxj -= delx_rinv*factorA*massinv_j; + vyj -= dely_rinv*factorA*massinv_j; + vzj -= delz_rinv*factorA*massinv_j; + + //ii. Compute the new velocity diff + delvx = vxi - vxj; + delvy = vyi - vyj; + delvz = vzi - vzj; + dot_rinv = delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz; + + // Compute the new momentum change between t and t+dt + double factorB = (sigmaRand - gammaFactor*dot_rinv)*inv_1p_mu_gammaFactor; + + // Update the velocity on i + vxi += delx_rinv*factorB*massinv_i; + vyi += dely_rinv*factorB*massinv_i; + vzi += delz_rinv*factorB*massinv_i; + + // Update the velocity on j + vxj -= delx_rinv*factorB*massinv_j; + vyj -= dely_rinv*factorB*massinv_j; + vzj -= delz_rinv*factorB*massinv_j; + + // Store updated velocity for j + v(j, 0) = vxj; + v(j, 1) = vyj; + v(j, 2) = vzj; + } + } + // store updated velocity for i + v(i, 0) = vxi; + v(i, 1) = vyi; + v(i, 2) = vzi; + } + + p_rand_pool->free_state(rand_gen); +} +#endif + +/* ---------------------------------------------------------------------- + Perform the stochastic integration and Shardlow update for constant energy + Allow for both per-type and per-atom mass + + NOTE: only implemented for orthogonal boxes, not triclinic +------------------------------------------------------------------------- */ +template +template +void FixShardlowKokkos::ssa_update_dpde( + int start_ii, int count +) +{ + rand_type rand_gen = p_rand_pool->get_state(); + + const double boltz_inv = 1.0/force->boltz; + const double ftm2v = force->ftm2v; + const double dt = update->dt; + int ct = count; + int ii = start_ii; + + while (ct-- > 0) { + const int i = d_ilist(ii); + const int jlen = d_numneigh(ii); + + const double xtmp = x(i, 0); + const double ytmp = x(i, 1); + const double ztmp = x(i, 2); + + // load velocity for i from memory + double vxi = v(i, 0); + double vyi = v(i, 1); + double vzi = v(i, 2); + + double uMech_i = uMech(i); + double uCond_i = uCond(i); + const int itype = type(i); + + const double theta_i_inv = 1.0/dpdTheta(i); + const double mass_i = masses(massPerI ? i : itype); + const double massinv_i = 1.0 / mass_i; + const double mass_i_div_neg4_ftm2v = mass_i*(-0.25)/ftm2v; + + // Loop over Directional Neighbors only + for (int jj = 0; jj < jlen; jj++) { + const int j = d_neighbors(ii,jj) & NEIGHMASK; + const int jtype = type(j); + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; + + // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test + if ((rsq < STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype)) + && (rsq >= EPSILON_SQUARED)) { + double r = sqrt(rsq); + double rinv = 1.0/r; + double delx_rinv = delx*rinv; + double dely_rinv = dely*rinv; + double delz_rinv = delz*rinv; + + double wr = 1.0 - r*(STACKPARAMS?m_params[itype][jtype].cutinv:params(itype,jtype).cutinv); + double wdt = wr*wr*dt; + + // Compute the current temperature + double theta_j_inv = 1.0/dpdTheta(j); + double theta_ij_inv = 0.5*(theta_i_inv + theta_j_inv); + + double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma; + double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; + + double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * rand_gen.normal(); + + const double mass_j = masses(massPerI ? j : jtype); + double mass_ij_div_neg4_ftm2v = mass_j*mass_i_div_neg4_ftm2v; + double massinv_j = 1.0 / mass_j; + + // Compute uCond + double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; + double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha; + double del_uCond = alpha_ij*wr*dtsqrt * rand_gen.normal(); + + del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt; + uCond[j] -= del_uCond; + uCond_i += del_uCond; + + double gammaFactor = halfgamma_ij*wdt*ftm2v; + double inv_1p_mu_gammaFactor = 1.0/(1.0 + (massinv_i + massinv_j)*gammaFactor); + + double vxj = v(j, 0); + double vyj = v(j, 1); + double vzj = v(j, 2); + double dot4 = vxj*vxj + vyj*vyj + vzj*vzj; + double dot3 = vxi*vxi + vyi*vyi + vzi*vzi; + + // Compute the initial velocity difference between atom i and atom j + double delvx = vxi - vxj; + double delvy = vyi - vyj; + double delvz = vzi - vzj; + double dot_rinv = (delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz); + + // Compute momentum change between t and t+dt + double factorA = sigmaRand - gammaFactor*dot_rinv; + + // Update the velocity on i + vxi += delx_rinv*factorA*massinv_i; + vyi += dely_rinv*factorA*massinv_i; + vzi += delz_rinv*factorA*massinv_i; + + // Update the velocity on j + vxj -= delx_rinv*factorA*massinv_j; + vyj -= dely_rinv*factorA*massinv_j; + vzj -= delz_rinv*factorA*massinv_j; + + //ii. Compute the new velocity diff + delvx = vxi - vxj; + delvy = vyi - vyj; + delvz = vzi - vzj; + dot_rinv = delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz; + + // Compute the new momentum change between t and t+dt + double factorB = (sigmaRand - gammaFactor*dot_rinv)*inv_1p_mu_gammaFactor; + + // Update the velocity on i + vxi += delx_rinv*factorB*massinv_i; + vyi += dely_rinv*factorB*massinv_i; + vzi += delz_rinv*factorB*massinv_i; + double partial_uMech = (vxi*vxi + vyi*vyi + vzi*vzi - dot3)*massinv_j; + + // Update the velocity on j + vxj -= delx_rinv*factorB*massinv_j; + vyj -= dely_rinv*factorB*massinv_j; + vzj -= delz_rinv*factorB*massinv_j; + partial_uMech += (vxj*vxj + vyj*vyj + vzj*vzj - dot4)*massinv_i; + + // Store updated velocity for j + v(j, 0) = vxj; + v(j, 1) = vyj; + v(j, 2) = vzj; + + // Compute uMech + double del_uMech = partial_uMech*mass_ij_div_neg4_ftm2v; + uMech_i += del_uMech; + uMech(j) += del_uMech; + } + } + // store updated velocity for i + v(i, 0) = vxi; + v(i, 1) = vyi; + v(i, 2) = vzi; + // store updated uMech and uCond for i + uMech(i) = uMech_i; + uCond(i) = uCond_i; + ii++; + } + + p_rand_pool->free_state(rand_gen); +} + + +template +void FixShardlowKokkos::initial_integrate(int vflag) +{ + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + + k_list->clean_copy(); + //cleanup_copy(); + copymode = 1; + + dtsqrt = sqrt(update->dt); + + NPairSSAKokkos *np_ssa = dynamic_cast*>(list->np); + if (!np_ssa) error->one(FLERR, "NPair wasn't a NPairSSAKokkos object"); + ssa_phaseCt = np_ssa->ssa_phaseCt; + ssa_phaseLen = np_ssa->ssa_phaseLen; + ssa_itemLoc = np_ssa->ssa_itemLoc; + ssa_itemLen = np_ssa->ssa_itemLen; + ssa_gphaseCt = np_ssa->ssa_gphaseCt; + ssa_gphaseLen = np_ssa->ssa_gphaseLen; + ssa_gitemLoc = np_ssa->ssa_gitemLoc; + ssa_gitemLen = np_ssa->ssa_gitemLen; + + // process neighbors in the local AIR + for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { + int workItemCt = ssa_phaseLen[workPhase]; + + if(atom->ntypes > MAX_TYPES_STACKPARAMS) { + Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + int ct = ssa_itemLen(workPhase, workItem); + int ii = ssa_itemLoc(workPhase, workItem); + ssa_update_dpde(ii, ct); + }); + } else { + Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + int ct = ssa_itemLen(workPhase, workItem); + int ii = ssa_itemLoc(workPhase, workItem); + ssa_update_dpde(ii, ct); + }); + } + } + + //Loop over all 13 outward directions (7 stages) + for (int workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) { + // int airnum = workPhase + 1; + int workItemCt = ssa_gphaseLen[workPhase]; + + // Communicate the updated velocities to all nodes + comm->forward_comm_fix(this); + + if(k_pairDPDE){ + // Zero out the ghosts' uCond & uMech to be used as delta accumulators +// memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost); +// memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost); + + Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+nghost), KOKKOS_LAMBDA (const int i) { + uCond(i) = 0.0; + uMech(i) = 0.0; + }); + DeviceType::fence(); + } + + // process neighbors in this AIR + if(atom->ntypes > MAX_TYPES_STACKPARAMS) { + Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + int ct = ssa_gitemLen(workPhase, workItem); + int ii = ssa_gitemLoc(workPhase, workItem); + ssa_update_dpde(ii, ct); + }); + } else { + Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + int ct = ssa_gitemLen(workPhase, workItem); + int ii = ssa_gitemLoc(workPhase, workItem); + ssa_update_dpde(ii, ct); + }); + } + + // Communicate the ghost deltas to the atom owners + comm->reverse_comm_fix(this); + + } //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back + +} + +/* ---------------------------------------------------------------------- */ + +template +int FixShardlowKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) +{ + int ii,jj,m; + + m = 0; + for (ii = 0; ii < n; ii++) { + jj = list[ii]; + buf[m++] = h_v(jj, 0); + buf[m++] = h_v(jj, 1); + buf[m++] = h_v(jj, 2); + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShardlowKokkos::unpack_forward_comm(int n, int first, double *buf) +{ + int ii,m,last; + + m = 0; + last = first + n ; + for (ii = first; ii < last; ii++) { + h_v_t0(ii - nlocal, 0) = h_v(ii, 0) = buf[m++]; + h_v_t0(ii - nlocal, 1) = h_v(ii, 1) = buf[m++]; + h_v_t0(ii - nlocal, 2) = h_v(ii, 2) = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +template +int FixShardlowKokkos::pack_reverse_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = h_v(i, 0) - h_v_t0(i - nlocal, 0); + buf[m++] = h_v(i, 1) - h_v_t0(i - nlocal, 1); + buf[m++] = h_v(i, 2) - h_v_t0(i - nlocal, 2); + if(k_pairDPDE){ + buf[m++] = h_uCond(i); // for ghosts, this is an accumulated delta + buf[m++] = h_uMech(i); // for ghosts, this is an accumulated delta + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShardlowKokkos::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + + h_v(j, 0) += buf[m++]; + h_v(j, 1) += buf[m++]; + h_v(j, 2) += buf[m++]; + if(k_pairDPDE){ + h_uCond(j) += buf[m++]; // add in the accumulated delta + h_uMech(j) += buf[m++]; // add in the accumulated delta + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +double FixShardlowKokkos::memory_usage() +{ + double bytes = 0.0; + bytes += sizeof(double)*3*ghostmax; // v_t0[] + return bytes; +} + +namespace LAMMPS_NS { +template class FixShardlowKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class FixShardlowKokkos; +#endif +} diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h new file mode 100644 index 0000000000..08d9034fdf --- /dev/null +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -0,0 +1,154 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(shardlow/kk,FixShardlowKokkos) +FixStyle(shardlow/kk/device,FixShardlowKokkos) +FixStyle(shardlow/kk/host,FixShardlowKokkos) + +#else + +#ifndef LMP_FIX_SHARDLOW_KOKKOS_H +#define LMP_FIX_SHARDLOW_KOKKOS_H + +#include "float.h" +#include "fix_shardlow.h" +#include "kokkos_type.h" +#include "neigh_list_kokkos.h" +#include "pair_dpd_fdt_energy_kokkos.h" + +namespace LAMMPS_NS { + +template +class FixShardlowKokkos : public FixShardlow { + public: + typedef ArrayTypes AT; + NeighListKokkos *k_list; // The SSA specific neighbor list + + FixShardlowKokkos(class LAMMPS *, int, char **); + ~FixShardlowKokkos(); + int setmask(); + virtual void init(); + virtual void init_list(int, class NeighList *); + virtual void initial_integrate(int); + void setup_pre_neighbor(); + void pre_neighbor(); + + double memory_usage(); + + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + int pack_forward_comm(int , int *, double *, int, int *); + void unpack_forward_comm(int , int , double *); + + struct params_ssa { + KOKKOS_INLINE_FUNCTION + params_ssa(){cutinv=FLT_MAX;halfsigma=0;kappa=0;alpha=0;}; + KOKKOS_INLINE_FUNCTION + params_ssa(int i){cutinv=FLT_MAX;halfsigma=0;kappa=0;alpha=0;}; + F_FLOAT cutinv,halfsigma,kappa,alpha; + }; + + protected: +// class PairDPDfdt *pairDPD; + PairDPDfdtEnergyKokkos *k_pairDPDE; + Kokkos::Random_XorShift64_Pool *p_rand_pool; + typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; + + Kokkos::DualView k_params; + typename Kokkos::DualView::t_dev_const_um params; + // hardwired to space for MAX_TYPES_STACKPARAMS (12) atom types + params_ssa m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + + F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + typename ArrayTypes::t_ffloat_2d d_cutsq; + + typename DAT::tdual_v_array k_v_t0; + // typename AT::t_v_array d_v_t0; v_t0 only used in comm routines (on host) + typename HAT::t_v_array h_v_t0; + + typename AT::t_x_array x; + typename AT::t_v_array v; + typename HAT::t_v_array h_v; + typename AT::t_efloat_1d uCond, uMech; + typename HAT::t_efloat_1d h_uCond, h_uMech; + typename AT::t_int_1d type; + bool massPerI; + typename AT::t_float_1d_randomread masses; + typename AT::t_efloat_1d dpdTheta; + + double dtsqrt; // = sqrt(update->dt); + int ghostmax; + int nlocal, nghost; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist, d_numneigh; + + int ssa_phaseCt; + typename AT::t_int_1d ssa_phaseLen; + typename AT::t_int_2d ssa_itemLoc, ssa_itemLen; + + int ssa_gphaseCt; + typename AT::t_int_1d ssa_gphaseLen; + typename AT::t_int_2d ssa_gitemLoc, ssa_gitemLen; + + +// template +// void ssa_update_dpd(int, int); // Constant Temperature + template + void ssa_update_dpde(int, int); // Constant Energy + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Must use dpd/fdt pair_style with fix shardlow + +Self-explanatory. + +E: Must use pair_style dpd/fdt or dpd/fdt/energy with fix shardlow + +E: A deterministic integrator must be specified after fix shardlow in input +file (e.g. fix nve or fix nph). + +Self-explanatory. + +E: Cannot use constant temperature integration routines with DPD + +Self-explanatory. Must use deterministic integrators such as nve or nph + +E: Fix shardlow does not yet support triclinic geometries + +Self-explanatory. + +E: Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either +reduce the number of processors requested, or change the cutoff/skin + +The Shardlow splitting algorithm requires the size of the sub-domain lengths +to be are larger than twice the cutoff+skin. Generally, the domain decomposition +is dependant on the number of processors requested. + +*/ -- GitLab From 71379487abc7062a698e960c68a97766829bffdf Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 17:35:58 -0500 Subject: [PATCH 157/337] USER-DPD: variety of fixes for new SSA Kokkos code. Still not functional. --- src/KOKKOS/fix_shardlow_kokkos.cpp | 1 + src/KOKKOS/nbin_ssa_kokkos.cpp | 18 ++++++++++++++++++ src/KOKKOS/npair_ssa_kokkos.cpp | 10 ++++++++-- 3 files changed, 27 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 7b2810bb4c..a01cc36c3e 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -179,6 +179,7 @@ void FixShardlowKokkos::init() template void FixShardlowKokkos::init_list(int id, NeighList *ptr) { + FixShardlow::init_list(id, ptr); k_list = static_cast*>(ptr); } diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 32a77119de..ebd07752b0 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -38,10 +38,28 @@ NBinSSAKokkos::NBinSSAKokkos(LAMMPS *lmp) : NBinStandard(lmp) atoms_per_bin = ghosts_per_gbin = 16; d_resize = typename AT::t_int_scalar("NBinSSAKokkos::d_resize"); + d_lbinxlo = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinxlo"); + d_lbinylo = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinylo"); + d_lbinzlo = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinzlo"); + d_lbinxhi = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinxhi"); + d_lbinyhi = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinyhi"); + d_lbinzhi = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinzhi"); #ifndef KOKKOS_USE_CUDA_UVM h_resize = Kokkos::create_mirror_view(d_resize); + h_lbinxlo = Kokkos::create_mirror_view(d_lbinxlo); + h_lbinylo = Kokkos::create_mirror_view(d_lbinylo); + h_lbinzlo = Kokkos::create_mirror_view(d_lbinzlo); + h_lbinxhi = Kokkos::create_mirror_view(d_lbinxhi); + h_lbinyhi = Kokkos::create_mirror_view(d_lbinyhi); + h_lbinzhi = Kokkos::create_mirror_view(d_lbinzhi); #else h_resize = d_resize; + h_lbinxlo = d_lbinxlo; + h_lbinylo = d_lbinylo; + h_lbinzlo = d_lbinzlo; + h_lbinxhi = d_lbinxhi; + h_lbinyhi = d_lbinyhi; + h_lbinzhi = d_lbinzhi; #endif h_resize() = 1; diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index c70fd0087e..f94d51197a 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -338,6 +338,12 @@ void NPairSSAKokkos::build(NeighList *list_) k_ssa_phaseLen.modify(); k_ssa_itemLoc.modify(); k_ssa_itemLen.modify(); + k_ssa_gphaseLen.modify(); + k_ssa_gitemLoc.modify(); + k_ssa_gitemLen.modify(); + + list->inum = data.neigh_list.inum; //FIXME once the above is in a parallel_for + list->gnum = data.neigh_list.gnum; // it will need a deep_copy or something list->k_ilist.template modify(); } @@ -450,7 +456,7 @@ void NPairSSAKokkosExecute::build_locals() //FIXME if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong"); - neigh_list.inum = inum; //FIXME + neigh_list.inum = inum; } @@ -545,7 +551,7 @@ void NPairSSAKokkosExecute::build_ghosts() d_ssa_gitemLen(workPhase,workItem) = inum + gnum - d_ssa_gitemLoc(workPhase,workItem); if (d_ssa_gitemLen(workPhase,workItem) > 0) workItem++; } - neigh_list.gnum = gnum; //FIXME + neigh_list.gnum = gnum; } } -- GitLab From c56e0692b9141d1f4442b61f95a7e47d998a44dc Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 17:38:46 -0500 Subject: [PATCH 158/337] USER-DPD Kokkos: enable install of SSA Kokkos code --- src/KOKKOS/Install.sh | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index ea70ae4ca1..dda1ba011b 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -103,6 +103,8 @@ action fix_reaxc_species_kokkos.cpp fix_reaxc_species.cpp action fix_reaxc_species_kokkos.h fix_reaxc_species.h action fix_setforce_kokkos.cpp action fix_setforce_kokkos.h +action fix_shardlow_kokkos.cpp fix_shardlow.cpp +action fix_shardlow_kokkos.h fix_shardlow.h action fix_momentum_kokkos.cpp action fix_momentum_kokkos.h action fix_wall_reflect_kokkos.cpp @@ -134,8 +136,12 @@ action npair_copy_kokkos.cpp action npair_copy_kokkos.h action npair_kokkos.cpp action npair_kokkos.h +action npair_ssa_kokkos.cpp npair_half_bin_newton_ssa.cpp +action npair_ssa_kokkos.h npair_half_bin_newton_ssa.h action nbin_kokkos.cpp action nbin_kokkos.h +action nbin_ssa_kokkos.cpp nbin_ssa.cpp +action nbin_ssa_kokkos.h nbin_ssa.h action math_special_kokkos.cpp action math_special_kokkos.h action pair_buck_coul_cut_kokkos.cpp -- GitLab From 6ea290a69963a9e6619c51e81f004906194870fe Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 17:41:57 -0500 Subject: [PATCH 159/337] DEBUG: make FixShardlowKokkos have it's own rand_pool, plus debug code. ssa_update_dpde() hangs on first use of rand_gen.normal() Switching to not using a pointer to PairDPDfdtEnergyKokkos's rand_pool had no noticble effect. --- src/KOKKOS/fix_shardlow_kokkos.cpp | 37 ++++++++++++++++++++---------- src/KOKKOS/fix_shardlow_kokkos.h | 5 ++-- 2 files changed, 28 insertions(+), 14 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index a01cc36c3e..fe05db6d33 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -71,7 +71,7 @@ using namespace FixConst; template FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **arg) : - FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0) + FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0), rand_pool(comm->me) { kokkosable = 1; // atomKK = (AtomKokkos *) atom; @@ -85,12 +85,12 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a // k_pairDPD = NULL; k_pairDPDE = NULL; // k_pairDPD = (PairDPDfdtKokkos *) force->pair_match("dpd/fdt",1); - k_pairDPDE = (PairDPDfdtEnergyKokkos *) force->pair_match("dpd/fdt/energy/kk",1); + k_pairDPDE = dynamic_cast *>(force->pair_match("dpd/fdt/energy",0)); // if(k_pairDPDE){ comm_forward = 3; comm_reverse = 5; - p_rand_pool = &(k_pairDPDE->rand_pool); +// p_rand_pool = &(k_pairDPDE->rand_pool); // } else { // comm_forward = 3; // comm_reverse = 3; @@ -263,7 +263,8 @@ void FixShardlowKokkos::ssa_update_dpd( int start_ii, int count ) { - rand_type rand_gen = p_rand_pool->get_state(); + rand_type rand_gen = rand_pool.get_state(); +// rand_type rand_gen = p_rand_pool->get_state(); const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j const double boltz_inv = 1.0/force->boltz; @@ -377,7 +378,8 @@ void FixShardlowKokkos::ssa_update_dpd( v(i, 2) = vzi; } - p_rand_pool->free_state(rand_gen); +// p_rand_pool->free_state(rand_gen); + rand_pool.free_state(rand_gen); } #endif @@ -390,10 +392,13 @@ void FixShardlowKokkos::ssa_update_dpd( template template void FixShardlowKokkos::ssa_update_dpde( - int start_ii, int count + int start_ii, int count, int id ) { - rand_type rand_gen = p_rand_pool->get_state(); + rand_type rand_gen = rand_pool.get_state(); +// rand_type rand_gen = p_rand_pool->get_state(); + +//fprintf(stderr, "ssa_update_dpde(%d,%d,%d)\n", start_ii, count, id); const double boltz_inv = 1.0/force->boltz; const double ftm2v = force->ftm2v; @@ -401,6 +406,11 @@ void FixShardlowKokkos::ssa_update_dpde( int ct = count; int ii = start_ii; +// double randnum1 = rand_gen.normal(); +//fprintf(stderr, "randnum1 = %g\n", randnum1); +// double randnum2 = rand_gen.normal(); +//fprintf(stderr, "randnum2 = %g\n", randnum2); + while (ct-- > 0) { const int i = d_ilist(ii); const int jlen = d_numneigh(ii); @@ -453,6 +463,7 @@ void FixShardlowKokkos::ssa_update_dpde( double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * rand_gen.normal(); +// double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * randnum1;//rand_gen.normal(); const double mass_j = masses(massPerI ? j : jtype); double mass_ij_div_neg4_ftm2v = mass_j*mass_i_div_neg4_ftm2v; @@ -462,6 +473,7 @@ void FixShardlowKokkos::ssa_update_dpde( double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha; double del_uCond = alpha_ij*wr*dtsqrt * rand_gen.normal(); +// double del_uCond = alpha_ij*wr*dtsqrt * randnum2;//rand_gen.normal(); del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt; uCond[j] -= del_uCond; @@ -537,7 +549,8 @@ void FixShardlowKokkos::ssa_update_dpde( ii++; } - p_rand_pool->free_state(rand_gen); + rand_pool.free_state(rand_gen); +// p_rand_pool->free_state(rand_gen); } @@ -573,13 +586,13 @@ void FixShardlowKokkos::initial_integrate(int vflag) Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { int ct = ssa_itemLen(workPhase, workItem); int ii = ssa_itemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct); + ssa_update_dpde(ii, ct, workItem); }); } else { Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { int ct = ssa_itemLen(workPhase, workItem); int ii = ssa_itemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct); + ssa_update_dpde(ii, ct, workItem); }); } } @@ -609,13 +622,13 @@ void FixShardlowKokkos::initial_integrate(int vflag) Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { int ct = ssa_gitemLen(workPhase, workItem); int ii = ssa_gitemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct); + ssa_update_dpde(ii, ct, workItem); }); } else { Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { int ct = ssa_gitemLen(workPhase, workItem); int ii = ssa_gitemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct); + ssa_update_dpde(ii, ct, workItem); }); } diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 08d9034fdf..b4267226e6 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -63,7 +63,8 @@ class FixShardlowKokkos : public FixShardlow { protected: // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; - Kokkos::Random_XorShift64_Pool *p_rand_pool; + Kokkos::Random_XorShift64_Pool rand_pool; +// Kokkos::Random_XorShift64_Pool *p_rand_pool; typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; Kokkos::DualView k_params; @@ -108,7 +109,7 @@ class FixShardlowKokkos : public FixShardlow { // template // void ssa_update_dpd(int, int); // Constant Temperature template - void ssa_update_dpde(int, int); // Constant Energy + void ssa_update_dpde(int, int, int); // Constant Energy }; -- GitLab From c2e3a76225f421bee13b7256b8be8f1730049214 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 19:07:55 -0500 Subject: [PATCH 160/337] USER-DPD Kokkos: rand seed can't be zero, so add some salt. --- src/KOKKOS/fix_shardlow_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index fe05db6d33..65bb7033bb 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -71,7 +71,7 @@ using namespace FixConst; template FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **arg) : - FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0), rand_pool(comm->me) + FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0), rand_pool(1234567 + comm->me) { kokkosable = 1; // atomKK = (AtomKokkos *) atom; -- GitLab From b053c367ea1edd00138e68f673a8928dd9d42151 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 19:09:07 -0500 Subject: [PATCH 161/337] USER-DPD Kokkos: remove extranious debugging code --- src/KOKKOS/fix_shardlow_kokkos.cpp | 15 --------------- 1 file changed, 15 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 65bb7033bb..1ec1455b23 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -90,11 +90,9 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a // if(k_pairDPDE){ comm_forward = 3; comm_reverse = 5; -// p_rand_pool = &(k_pairDPDE->rand_pool); // } else { // comm_forward = 3; // comm_reverse = 3; -// p_rand_pool = &(k_pairDPD->rand_pool); // } @@ -264,7 +262,6 @@ void FixShardlowKokkos::ssa_update_dpd( ) { rand_type rand_gen = rand_pool.get_state(); -// rand_type rand_gen = p_rand_pool->get_state(); const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j const double boltz_inv = 1.0/force->boltz; @@ -378,7 +375,6 @@ void FixShardlowKokkos::ssa_update_dpd( v(i, 2) = vzi; } -// p_rand_pool->free_state(rand_gen); rand_pool.free_state(rand_gen); } #endif @@ -396,9 +392,6 @@ void FixShardlowKokkos::ssa_update_dpde( ) { rand_type rand_gen = rand_pool.get_state(); -// rand_type rand_gen = p_rand_pool->get_state(); - -//fprintf(stderr, "ssa_update_dpde(%d,%d,%d)\n", start_ii, count, id); const double boltz_inv = 1.0/force->boltz; const double ftm2v = force->ftm2v; @@ -406,11 +399,6 @@ void FixShardlowKokkos::ssa_update_dpde( int ct = count; int ii = start_ii; -// double randnum1 = rand_gen.normal(); -//fprintf(stderr, "randnum1 = %g\n", randnum1); -// double randnum2 = rand_gen.normal(); -//fprintf(stderr, "randnum2 = %g\n", randnum2); - while (ct-- > 0) { const int i = d_ilist(ii); const int jlen = d_numneigh(ii); @@ -463,7 +451,6 @@ void FixShardlowKokkos::ssa_update_dpde( double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * rand_gen.normal(); -// double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * randnum1;//rand_gen.normal(); const double mass_j = masses(massPerI ? j : jtype); double mass_ij_div_neg4_ftm2v = mass_j*mass_i_div_neg4_ftm2v; @@ -473,7 +460,6 @@ void FixShardlowKokkos::ssa_update_dpde( double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha; double del_uCond = alpha_ij*wr*dtsqrt * rand_gen.normal(); -// double del_uCond = alpha_ij*wr*dtsqrt * randnum2;//rand_gen.normal(); del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt; uCond[j] -= del_uCond; @@ -550,7 +536,6 @@ void FixShardlowKokkos::ssa_update_dpde( } rand_pool.free_state(rand_gen); -// p_rand_pool->free_state(rand_gen); } -- GitLab From 21619b29768553bfcf9d31347c00904973e155d4 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 22:16:33 -0500 Subject: [PATCH 162/337] USER-DPD Kokkos: correct the setup of the ghost SSA workplan --- src/KOKKOS/npair_ssa_kokkos.cpp | 140 ++++++++++++++++---------------- 1 file changed, 72 insertions(+), 68 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index f94d51197a..7eea57d492 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -472,84 +472,88 @@ void NPairSSAKokkosExecute::build_ghosts() // since these are ghosts, must check if stencil bin is out of bounds for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { int airnum = workPhase + 1; - int workItem = 0; //FIXME for now, there is only 1 workItem for each ghost AIR - d_ssa_gitemLoc(workPhase, workItem) = inum + gnum; // record where workItem starts in ilist - for (int il = 0; il < c_gbincount(airnum); ++il) { - const int i = c_gbins(airnum, il); - n = 0; - - const AtomNeighbors neighbors_i = neigh_list.get_neighbors(inum + gnum); - const X_FLOAT xtmp = x(i, 0); - const X_FLOAT ytmp = x(i, 1); - const X_FLOAT ztmp = x(i, 2); - const int itype = type(i); - - const typename ArrayTypes::t_int_1d_const_um stencil - = d_stencil; - - int loc[3]; - const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0])); - - // loop over AIR ghost atoms in all bins in "full" stencil - // Note: the non-AIR ghost atoms have already been filtered out - for (int k = 0; k < nstencil; k++) { - int xbin2 = loc[0] + d_stencilxyz(k,0); - int ybin2 = loc[1] + d_stencilxyz(k,1); - int zbin2 = loc[2] + d_stencilxyz(k,2); - // Skip it if this bin is outside the extent of local bins - if (xbin2 < lbinxlo || xbin2 >= lbinxhi || - ybin2 < lbinylo || ybin2 >= lbinyhi || - zbin2 < lbinzlo || zbin2 >= lbinzhi) continue; - const int jbin = ibin+stencil(k); - for (int jl = 0; jl < c_bincount(jbin); ++jl) { - const int j = c_bins(jbin, jl); - const int jtype = type(j); - if(exclude && exclusion(i,j,itype,jtype)) continue; - - const X_FLOAT delx = xtmp - x(j, 0); - const X_FLOAT dely = ytmp - x(j, 1); - const X_FLOAT delz = ztmp - x(j, 2); - const X_FLOAT rsq = delx*delx + dely*dely + delz*delz; - if(rsq <= cutneighsq(itype,jtype)) { - if (molecular) { - if (!moltemplate) - which = find_special(i,j); - /* else if (imol >= 0) */ - /* which = find_special(onemols[imol]->special[iatom], */ - /* onemols[imol]->nspecial[iatom], */ - /* tag[j]-tagprev); */ - /* else which = 0; */ - if (which == 0){ - if(n::t_int_1d_const_um stencil + = d_stencil; + + int loc[3]; + const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0])); + + // loop over AIR ghost atoms in all bins in "full" stencil + // Note: the non-AIR ghost atoms have already been filtered out + for (int k = 0; k < nstencil; k++) { + int xbin2 = loc[0] + d_stencilxyz(k,0); + int ybin2 = loc[1] + d_stencilxyz(k,1); + int zbin2 = loc[2] + d_stencilxyz(k,2); + // Skip it if this bin is outside the extent of local bins + if (xbin2 < lbinxlo || xbin2 >= lbinxhi || + ybin2 < lbinylo || ybin2 >= lbinyhi || + zbin2 < lbinzlo || zbin2 >= lbinzhi) continue; + const int jbin = ibin+stencil(k); + for (int jl = 0; jl < c_bincount(jbin); ++jl) { + const int j = c_bins(jbin, jl); + const int jtype = type(j); + if(exclude && exclusion(i,j,itype,jtype)) continue; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const X_FLOAT rsq = delx*delx + dely*dely + delz*delz; + if(rsq <= cutneighsq(itype,jtype)) { + if (molecular) { + if (!moltemplate) + which = find_special(i,j); + /* else if (imol >= 0) */ + /* which = find_special(onemols[imol]->special[iatom], */ + /* onemols[imol]->nspecial[iatom], */ + /* tag[j]-tagprev); */ + /* else which = 0; */ + if (which == 0){ + if(n 0) { + if(n 0) { - if(n 0) { - neigh_list.d_numneigh(inum + gnum) = n; - neigh_list.d_ilist(inum + (gnum++)) = i; - if(n > neigh_list.maxneighs) { - resize() = 1; - if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); + if (n > 0) { + neigh_list.d_numneigh(inum + gnum) = n; + neigh_list.d_ilist(inum + (gnum++)) = i; + if(n > neigh_list.maxneighs) { + resize() = 1; + if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); + } } } + // record where workItem ends in ilist + d_ssa_gitemLen(workPhase,workItem) = inum + gnum - d_ssa_gitemLoc(workPhase,workItem); + // if (d_ssa_gitemLen(workPhase,workItem) > 0) workItem++; } - // record where workItem ends in ilist - d_ssa_gitemLen(workPhase,workItem) = inum + gnum - d_ssa_gitemLoc(workPhase,workItem); - if (d_ssa_gitemLen(workPhase,workItem) > 0) workItem++; + d_ssa_gphaseLen(workPhase) = workItem; } neigh_list.gnum = gnum; } -- GitLab From fd1523c7561e98d61b02c55f74939f5dda97cfe5 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 22:19:53 -0500 Subject: [PATCH 163/337] USER-DPD Kokkos: add missing () in STACKPARAMS check in ssa_update_* --- src/KOKKOS/fix_shardlow_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 1ec1455b23..79e40dee98 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -299,7 +299,7 @@ void FixShardlowKokkos::ssa_update_dpd( const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test - if ((rsq < STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype)) + if ((rsq < (STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype))) && (rsq >= EPSILON_SQUARED)) { double r = sqrt(rsq); double rinv = 1.0/r; @@ -432,7 +432,7 @@ void FixShardlowKokkos::ssa_update_dpde( const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test - if ((rsq < STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype)) + if ((rsq < (STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype))) && (rsq >= EPSILON_SQUARED)) { double r = sqrt(rsq); double rinv = 1.0/r; -- GitLab From e4500859a3e2388a2b3275ae1491f28589781e00 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 22:24:29 -0500 Subject: [PATCH 164/337] USER-DPD: add "#ifdef DEBUG_PAIR_CT" debugging code to fix_shardlow* --- src/KOKKOS/fix_shardlow_kokkos.cpp | 61 ++++++++++++++++++++++++++++++ src/KOKKOS/fix_shardlow_kokkos.h | 7 ++++ src/USER-DPD/fix_shardlow.cpp | 53 ++++++++++++++++++++++++++ src/USER-DPD/fix_shardlow.h | 5 +++ 4 files changed, 126 insertions(+) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 79e40dee98..1459819430 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -99,6 +99,17 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a if(/* k_pairDPD == NULL &&*/ k_pairDPDE == NULL) error->all(FLERR,"Must use pair_style "/*"dpd/fdt/kk or "*/"dpd/fdt/energy/kk with fix shardlow/kk"); +#ifdef DEBUG_PAIR_CT + d_counters = typename AT::t_int_2d("FixShardlowKokkos::d_counters", 2, 3); + d_hist = typename AT::t_int_1d("FixShardlowKokkos::d_hist", 32); +#ifndef KOKKOS_USE_CUDA_UVM + h_counters = Kokkos::create_mirror_view(d_counters); + h_hist = Kokkos::create_mirror_view(d_hist); +#else + h_counters = d_counters; + h_hist = d_hist; +#endif +#endif } /* ---------------------------------------------------------------------- */ @@ -297,10 +308,24 @@ void FixShardlowKokkos::ssa_update_dpd( const X_FLOAT dely = ytmp - x(j, 1); const X_FLOAT delz = ztmp - x(j, 2); const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(0, 0))); + else Kokkos::atomic_increment(&(d_counters(0, 1))); + Kokkos::atomic_increment(&(d_counters(0, 2))); + int rsqi = rsq / 8; + if (rsqi < 0) rsqi = 0; + else if (rsqi > 31) rsqi = 31; + Kokkos::atomic_increment(&(d_hist(rsqi))); +#endif // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test if ((rsq < (STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype))) && (rsq >= EPSILON_SQUARED)) { +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(1, 0))); + else Kokkos::atomic_increment(&(d_counters(1, 1))); + Kokkos::atomic_increment(&(d_counters(1, 2))); +#endif double r = sqrt(rsq); double rinv = 1.0/r; double delx_rinv = delx*rinv; @@ -430,10 +455,25 @@ void FixShardlowKokkos::ssa_update_dpde( const X_FLOAT dely = ytmp - x(j, 1); const X_FLOAT delz = ztmp - x(j, 2); const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(0, 0))); + else Kokkos::atomic_increment(&(d_counters(0, 1))); + Kokkos::atomic_increment(&(d_counters(0, 2))); + int rsqi = rsq / 8; + if (rsqi < 0) rsqi = 0; + else if (rsqi > 31) rsqi = 31; + Kokkos::atomic_increment(&(d_hist(rsqi))); +#endif // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test if ((rsq < (STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype))) && (rsq >= EPSILON_SQUARED)) { +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(1, 0))); + else Kokkos::atomic_increment(&(d_counters(1, 1))); + Kokkos::atomic_increment(&(d_counters(1, 2))); +#endif + double r = sqrt(rsq); double rinv = 1.0/r; double delx_rinv = delx*rinv; @@ -563,6 +603,15 @@ void FixShardlowKokkos::initial_integrate(int vflag) ssa_gitemLoc = np_ssa->ssa_gitemLoc; ssa_gitemLen = np_ssa->ssa_gitemLen; +#ifdef DEBUG_PAIR_CT + for (int i = 0; i < 2; ++i) + for (int j = 0; j < 3; ++j) + h_counters(i,j) = 0; + for (int i = 0; i < 32; ++i) h_hist[i] = 0; + deep_copy(d_counters, h_counters); + deep_copy(d_hist, h_hist); +#endif + // process neighbors in the local AIR for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { int workItemCt = ssa_phaseLen[workPhase]; @@ -622,6 +671,18 @@ void FixShardlowKokkos::initial_integrate(int vflag) } //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back +#ifdef DEBUG_PAIR_CT +deep_copy(h_counters, d_counters); +deep_copy(h_hist, d_hist); +for (int i = 0; i < 32; ++i) fprintf(stdout, "%8d", h_hist[i]); +fprintf(stdout, "\n%6d %6d,%6d %6d: " + ,h_counters(0, 2) + ,h_counters(1, 2) + ,h_counters(0, 1) + ,h_counters(1, 1) +); +#endif + } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index b4267226e6..ddd4f5b1ba 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -60,6 +60,13 @@ class FixShardlowKokkos : public FixShardlow { F_FLOAT cutinv,halfsigma,kappa,alpha; }; +#ifdef DEBUG_PAIR_CT + typename AT::t_int_2d d_counters; + typename HAT::t_int_2d h_counters; + typename AT::t_int_1d d_hist; + typename HAT::t_int_1d h_hist; +#endif + protected: // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 4a7fff66cf..5132d937ea 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -211,6 +211,10 @@ void FixShardlow::ssa_update_dpd( const double mass_i = (rmass) ? rmass[i] : mass[itype]; const double massinv_i = 1.0 / mass_i; +#ifdef DEBUG_PAIR_CT + const int nlocal = atom->nlocal; +#endif + // Loop over Directional Neighbors only for (int jj = 0; jj < jlen; jj++) { int j = jlist[jj] & NEIGHMASK; @@ -220,9 +224,23 @@ void FixShardlow::ssa_update_dpd( double dely = ytmp - x[j][1]; double delz = ztmp - x[j][2]; double rsq = delx*delx + dely*dely + delz*delz; +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) ++(counters[0][0]); + else ++(counters[0][1]); + ++(counters[0][2]); + int rsqi = rsq / 8; + if (rsqi < 0) rsqi = 0; + else if (rsqi > 31) rsqi = 31; + ++(hist[rsqi]); +#endif // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test if ((rsq < cut2_i[jtype]) && (rsq >= EPSILON_SQUARED)) { +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) ++(counters[1][0]); + else ++(counters[1][1]); + ++(counters[1][2]); +#endif double r = sqrt(rsq); double rinv = 1.0/r; double delx_rinv = delx*rinv; @@ -350,6 +368,10 @@ void FixShardlow::ssa_update_dpde( const double massinv_i = 1.0 / mass_i; const double mass_i_div_neg4_ftm2v = mass_i*(-0.25)/ftm2v; +#ifdef DEBUG_PAIR_CT + const int nlocal = atom->nlocal; +#endif + // Loop over Directional Neighbors only for (int jj = 0; jj < jlen; jj++) { int j = jlist[jj] & NEIGHMASK; @@ -359,9 +381,23 @@ void FixShardlow::ssa_update_dpde( double dely = ytmp - x[j][1]; double delz = ztmp - x[j][2]; double rsq = delx*delx + dely*dely + delz*delz; +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) ++(counters[0][0]); + else ++(counters[0][1]); + ++(counters[0][2]); + int rsqi = rsq / 8; + if (rsqi < 0) rsqi = 0; + else if (rsqi > 31) rsqi = 31; + ++(hist[rsqi]); +#endif // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test if ((rsq < cut2_i[jtype]) && (rsq >= EPSILON_SQUARED)) { +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) ++(counters[1][0]); + else ++(counters[1][1]); + ++(counters[1][2]); +#endif double r = sqrt(rsq); double rinv = 1.0/r; double delx_rinv = delx*rinv; @@ -493,6 +529,13 @@ void FixShardlow::initial_integrate(int vflag) error->one(FLERR, msg); } +#ifdef DEBUG_PAIR_CT + for (int i = 0; i < 2; ++i) + for (int j = 0; j < 3; ++j) + counters[i][j] = 0; + for (int i = 0; i < 32; ++i) hist[i] = 0; +#endif + // Allocate memory for v_t0 to hold the initial velocities for the ghosts v_t0 = (double (*)[3]) memory->smalloc(sizeof(double)*3*nghost, "FixShardlow:v_t0"); @@ -554,6 +597,16 @@ void FixShardlow::initial_integrate(int vflag) } //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back +#ifdef DEBUG_PAIR_CT +for (int i = 0; i < 32; ++i) fprintf(stdout, "%8d", hist[i]); +fprintf(stdout, "\n%6d %6d,%6d %6d: " + ,counters[0][2] + ,counters[1][2] + ,counters[0][1] + ,counters[1][1] +); +#endif + memory->sfree(v_t0); v_t0 = NULL; } diff --git a/src/USER-DPD/fix_shardlow.h b/src/USER-DPD/fix_shardlow.h index 6fd438b8f0..e87ae3c9cf 100644 --- a/src/USER-DPD/fix_shardlow.h +++ b/src/USER-DPD/fix_shardlow.h @@ -38,6 +38,11 @@ class FixShardlow : public Fix { double memory_usage(); +#ifdef DEBUG_PAIR_CT + int counters[2][3]; + int hist[32]; +#endif + protected: int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); -- GitLab From 35ee24cfad501b694ceba49b7104100101d0a5cb Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 26 Feb 2017 14:50:58 -0500 Subject: [PATCH 165/337] use RandWrap in pair_dpd_fdt_energy_kokkos and fix_shardlow_kokkos --- src/KOKKOS/fix_shardlow_kokkos.cpp | 25 ++++++++++++++++++----- src/KOKKOS/fix_shardlow_kokkos.h | 8 ++++++-- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 6 +++--- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 8 ++++---- 4 files changed, 33 insertions(+), 14 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 1459819430..e82991bcba 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -71,7 +71,7 @@ using namespace FixConst; template FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **arg) : - FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0), rand_pool(1234567 + comm->me) + FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0) { kokkosable = 1; // atomKK = (AtomKokkos *) atom; @@ -90,6 +90,7 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a // if(k_pairDPDE){ comm_forward = 3; comm_reverse = 5; + p_rand_pool = &(k_pairDPDE->rand_pool); // } else { // comm_forward = 3; // comm_reverse = 3; @@ -272,7 +273,7 @@ void FixShardlowKokkos::ssa_update_dpd( int start_ii, int count ) { - rand_type rand_gen = rand_pool.get_state(); + rand_type rand_gen = p_rand_pool->get_state(); const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j const double boltz_inv = 1.0/force->boltz; @@ -400,7 +401,7 @@ void FixShardlowKokkos::ssa_update_dpd( v(i, 2) = vzi; } - rand_pool.free_state(rand_gen); + p_rand_pool->free_state(rand_gen); } #endif @@ -416,7 +417,11 @@ void FixShardlowKokkos::ssa_update_dpde( int start_ii, int count, int id ) { - rand_type rand_gen = rand_pool.get_state(); +#ifdef USE_RAND_MARS + class RanMars *pRNG = k_pairDPDE->random; +#else + rand_type rand_gen = p_rand_pool->get_state(); +#endif const double boltz_inv = 1.0/force->boltz; const double ftm2v = force->ftm2v; @@ -490,7 +495,11 @@ void FixShardlowKokkos::ssa_update_dpde( double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma; double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; +#ifdef USE_RAND_MARS + double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian(); +#else double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * rand_gen.normal(); +#endif const double mass_j = masses(massPerI ? j : jtype); double mass_ij_div_neg4_ftm2v = mass_j*mass_i_div_neg4_ftm2v; @@ -499,7 +508,11 @@ void FixShardlowKokkos::ssa_update_dpde( // Compute uCond double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha; +#ifdef USE_RAND_MARS + double del_uCond = alpha_ij*wr*dtsqrt * pRNG->gaussian(); +#else double del_uCond = alpha_ij*wr*dtsqrt * rand_gen.normal(); +#endif del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt; uCond[j] -= del_uCond; @@ -575,7 +588,9 @@ void FixShardlowKokkos::ssa_update_dpde( ii++; } - rand_pool.free_state(rand_gen); +#ifndef USE_RAND_MARS + p_rand_pool->free_state(rand_gen); +#endif } diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index ddd4f5b1ba..f71ca1ce11 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -70,9 +70,13 @@ class FixShardlowKokkos : public FixShardlow { protected: // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; - Kokkos::Random_XorShift64_Pool rand_pool; // Kokkos::Random_XorShift64_Pool *p_rand_pool; - typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; + +// Kokkos::Random_XorShift64_Pool rand_pool; +// typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; + + RandPoolWrap *p_rand_pool; + typedef RandWrap rand_type; Kokkos::DualView k_params; typename Kokkos::DualView PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : - PairDPDfdtEnergy(lmp),rand_pool(seed + comm->me /** , lmp/**/) + PairDPDfdtEnergy(lmp),rand_pool(12345 /* not actually used, seed + comm->me */, lmp) { atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; @@ -68,7 +68,7 @@ PairDPDfdtEnergyKokkos::~PairDPDfdtEnergyKokkos() memory->destroy_kokkos(k_cutsq,cutsq); - /** rand_pool.destroy();/**/ + rand_pool.destroy(); } /* ---------------------------------------------------------------------- @@ -101,7 +101,7 @@ void PairDPDfdtEnergyKokkos::init_style() error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); } - /** rand_pool.init(random,seed);/**/ + rand_pool.init(random,seed); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index deb264c37e..e065d71d3e 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -89,11 +89,11 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { DAT::tdual_efloat_1d k_duCond,k_duMech; - Kokkos::Random_XorShift64_Pool rand_pool; - typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; + // Kokkos::Random_XorShift64_Pool rand_pool; + // typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; - // RandPoolWrap rand_pool; - // typedef RandWrap rand_type; + RandPoolWrap rand_pool; + typedef RandWrap rand_type; typename ArrayTypes::tdual_ffloat_2d k_cutsq; typename ArrayTypes::t_ffloat_2d d_cutsq; -- GitLab From e4b544f934bd816a31759b654f3c26c9ecf36ebd Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 26 Feb 2017 17:53:45 -0500 Subject: [PATCH 166/337] Make pair_dpd_fdt_energy's random seed public so fix_shardlow can use it. --- src/USER-DPD/pair_dpd_fdt_energy.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-DPD/pair_dpd_fdt_energy.h b/src/USER-DPD/pair_dpd_fdt_energy.h index f8303d4854..dce39f83f0 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.h +++ b/src/USER-DPD/pair_dpd_fdt_energy.h @@ -46,11 +46,11 @@ class PairDPDfdtEnergy : public Pair { double **sigma,**kappa; double *duCond,*duMech; + int seed; class RanMars *random; protected: double cut_global; - int seed; bool splitFDT_flag; bool a0_is_zero; -- GitLab From 3eba3e5a1b756e4a125e0f88201a2c54399e42ce Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 26 Feb 2017 17:57:13 -0500 Subject: [PATCH 167/337] USER-DPD Kokkos: for deterministic results, serialize bin_atoms() for now. --- src/KOKKOS/nbin_ssa_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index ebd07752b0..98ec638be9 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -140,7 +140,7 @@ void NBinSSAKokkos::bin_atoms() subhi_[1] = domain->subhi[1]; subhi_[2] = domain->subhi[2]; - Kokkos::parallel_for(Kokkos::RangePolicy(atom->nlocal,atom->nlocal+atom->nghost), KOKKOS_LAMBDA (const int i) { + Kokkos::parallel_for(Kokkos::RangePolicy(atom->nlocal,atom->nlocal+atom->nghost), KOKKOS_LAMBDA (const int i) { const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2)); if (iAIR > 0) { // include only ghost atoms in an AIR const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); @@ -188,7 +188,7 @@ void NBinSSAKokkos::bin_atoms() NPairSSAKokkosBinAtomsFunctor f(*this); - Kokkos::parallel_for(atom->nlocal, f); + Kokkos::parallel_for(Kokkos::RangePolicy(0, atom->nlocal), f); DeviceType::fence(); deep_copy(h_resize, d_resize); -- GitLab From a5507b291d3d78d93136053d530f8be51d57728c Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 26 Feb 2017 18:00:20 -0500 Subject: [PATCH 168/337] USER-DPD Kokkos: give each workItem index a unique instance of RanMars Makes fix_shardlow_kokkos deterministic across runs and thread count. --- src/KOKKOS/fix_shardlow_kokkos.cpp | 27 ++++++++++++++++++++++++++- src/KOKKOS/fix_shardlow_kokkos.h | 6 ++++-- 2 files changed, 30 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index e82991bcba..a5e02f3dd8 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -90,7 +90,12 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a // if(k_pairDPDE){ comm_forward = 3; comm_reverse = 5; +#ifdef USE_RAND_MARS + maxRNG = 0; + pp_random = NULL; +#else p_rand_pool = &(k_pairDPDE->rand_pool); +#endif // } else { // comm_forward = 3; // comm_reverse = 3; @@ -119,6 +124,11 @@ template FixShardlowKokkos::~FixShardlowKokkos() { ghostmax = 0; + if (pp_random) { + for (int i = 1; i < maxRNG; ++i) delete pp_random[i]; + delete[] pp_random; + pp_random = NULL; + } } /* ---------------------------------------------------------------------- */ @@ -418,7 +428,7 @@ void FixShardlowKokkos::ssa_update_dpde( ) { #ifdef USE_RAND_MARS - class RanMars *pRNG = k_pairDPDE->random; + class RanMars *pRNG = pp_random[id]; #else rand_type rand_gen = p_rand_pool->get_state(); #endif @@ -618,6 +628,21 @@ void FixShardlowKokkos::initial_integrate(int vflag) ssa_gitemLoc = np_ssa->ssa_gitemLoc; ssa_gitemLen = np_ssa->ssa_gitemLen; + int maxWorkItemCt = (int) ssa_itemLoc.dimension_1(); + if (maxWorkItemCt > maxRNG) { + if (pp_random) { + for (int i = 1; i < maxRNG; ++i) delete pp_random[i]; + delete[] pp_random; + pp_random = NULL; + } + maxRNG = maxWorkItemCt; + pp_random = new RanMars*[maxRNG]; + for (int i = 1; i < maxRNG; ++i) { + pp_random[i] = new RanMars(lmp, k_pairDPDE->seed + comm->me + comm->nprocs*i); + } + pp_random[0] = k_pairDPDE->random; + } + #ifdef DEBUG_PAIR_CT for (int i = 0; i < 2; ++i) for (int j = 0; j < 3; ++j) diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index f71ca1ce11..95e8add64a 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -75,8 +75,10 @@ class FixShardlowKokkos : public FixShardlow { // Kokkos::Random_XorShift64_Pool rand_pool; // typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; - RandPoolWrap *p_rand_pool; - typedef RandWrap rand_type; +// RandPoolWrap *p_rand_pool; +// typedef RandWrap rand_type; + int maxRNG; + class RanMars **pp_random; Kokkos::DualView k_params; typename Kokkos::DualView Date: Tue, 28 Feb 2017 12:49:11 -0500 Subject: [PATCH 169/337] USER-DPD Kokkos: Add "#ifdef DPD_USE_RAN_MARS" toggle Also, initialize the rand_pool with a seed in init_style() --- src/KOKKOS/fix_shardlow_kokkos.cpp | 14 ++++++++----- src/KOKKOS/fix_shardlow_kokkos.h | 11 +++++------ src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 13 +++++++++++- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 24 +++++++++++++++++++---- 4 files changed, 46 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index a5e02f3dd8..9bac6250da 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -90,7 +90,7 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a // if(k_pairDPDE){ comm_forward = 3; comm_reverse = 5; -#ifdef USE_RAND_MARS +#ifdef DPD_USE_RAN_MARS maxRNG = 0; pp_random = NULL; #else @@ -124,11 +124,13 @@ template FixShardlowKokkos::~FixShardlowKokkos() { ghostmax = 0; +#ifdef DPD_USE_RAN_MARS if (pp_random) { for (int i = 1; i < maxRNG; ++i) delete pp_random[i]; delete[] pp_random; pp_random = NULL; } +#endif } /* ---------------------------------------------------------------------- */ @@ -427,7 +429,7 @@ void FixShardlowKokkos::ssa_update_dpde( int start_ii, int count, int id ) { -#ifdef USE_RAND_MARS +#ifdef DPD_USE_RAN_MARS class RanMars *pRNG = pp_random[id]; #else rand_type rand_gen = p_rand_pool->get_state(); @@ -505,7 +507,7 @@ void FixShardlowKokkos::ssa_update_dpde( double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma; double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; -#ifdef USE_RAND_MARS +#ifdef DPD_USE_RAN_MARS double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian(); #else double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * rand_gen.normal(); @@ -518,7 +520,7 @@ void FixShardlowKokkos::ssa_update_dpde( // Compute uCond double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha; -#ifdef USE_RAND_MARS +#ifdef DPD_USE_RAN_MARS double del_uCond = alpha_ij*wr*dtsqrt * pRNG->gaussian(); #else double del_uCond = alpha_ij*wr*dtsqrt * rand_gen.normal(); @@ -598,7 +600,7 @@ void FixShardlowKokkos::ssa_update_dpde( ii++; } -#ifndef USE_RAND_MARS +#ifndef DPD_USE_RAN_MARS p_rand_pool->free_state(rand_gen); #endif } @@ -628,6 +630,7 @@ void FixShardlowKokkos::initial_integrate(int vflag) ssa_gitemLoc = np_ssa->ssa_gitemLoc; ssa_gitemLen = np_ssa->ssa_gitemLen; +#ifdef DPD_USE_RAN_MARS int maxWorkItemCt = (int) ssa_itemLoc.dimension_1(); if (maxWorkItemCt > maxRNG) { if (pp_random) { @@ -642,6 +645,7 @@ void FixShardlowKokkos::initial_integrate(int vflag) } pp_random[0] = k_pairDPDE->random; } +#endif #ifdef DEBUG_PAIR_CT for (int i = 0; i < 2; ++i) diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 95e8add64a..011c16dc60 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -70,15 +70,14 @@ class FixShardlowKokkos : public FixShardlow { protected: // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; -// Kokkos::Random_XorShift64_Pool *p_rand_pool; -// Kokkos::Random_XorShift64_Pool rand_pool; -// typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; - -// RandPoolWrap *p_rand_pool; -// typedef RandWrap rand_type; +#ifdef DPD_USE_RAN_MARS int maxRNG; class RanMars **pp_random; +#else + Kokkos::Random_XorShift64_Pool *p_rand_pool; + typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; +#endif Kokkos::DualView k_params; typename Kokkos::DualView PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : - PairDPDfdtEnergy(lmp),rand_pool(12345 /* not actually used, seed + comm->me */, lmp) + PairDPDfdtEnergy(lmp), +#ifdef DPD_USE_RAN_MARS + rand_pool(0 /* unused */, lmp) +#else + rand_pool() +#endif { atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; @@ -68,7 +73,9 @@ PairDPDfdtEnergyKokkos::~PairDPDfdtEnergyKokkos() memory->destroy_kokkos(k_cutsq,cutsq); +#ifdef DPD_USE_RAN_MARS rand_pool.destroy(); +#endif } /* ---------------------------------------------------------------------- @@ -101,7 +108,11 @@ void PairDPDfdtEnergyKokkos::init_style() error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); } +#ifdef DPD_USE_RAN_MARS rand_pool.init(random,seed); +#else + rand_pool.init(seed + comm->me,DeviceType::max_hardware_threads()); +#endif } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index e065d71d3e..a32539242a 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -22,11 +22,25 @@ PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) #ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H #define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H + +#ifndef ALLOW_NON_DETERMINISTIC_DPD +#ifdef KOKKOS_HAVE_CUDA +//FIXME print some warning +#endif +#ifndef DPD_USE_RAN_MARS +#define DPD_USE_RAN_MARS +#endif +#endif + + #include "pair_dpd_fdt_energy.h" #include "pair_kokkos.h" #include "kokkos_type.h" -#include "Kokkos_Random.hpp" +#ifdef DPD_USE_RAN_MARS #include "rand_pool_wrap_kokkos.h" +#else +#include "Kokkos_Random.hpp" +#endif namespace LAMMPS_NS { @@ -89,11 +103,13 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { DAT::tdual_efloat_1d k_duCond,k_duMech; - // Kokkos::Random_XorShift64_Pool rand_pool; - // typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; - +#ifdef DPD_USE_RAN_MARS RandPoolWrap rand_pool; typedef RandWrap rand_type; +#else + Kokkos::Random_XorShift64_Pool rand_pool; + typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; +#endif typename ArrayTypes::tdual_ffloat_2d k_cutsq; typename ArrayTypes::t_ffloat_2d d_cutsq; -- GitLab From b26a434a502d953b3b7fd2772a4bbc5a5091f468 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 28 Feb 2017 12:53:56 -0500 Subject: [PATCH 170/337] USER-DPD Kokkos: Add "#ifdef ALLOW_NON_DETERMINISTIC_SSA" toggle SSA atom binning algorithm was adjusted to do as much work in parallel while preserving deterministic behavior. The final step is done serially to preserve deterministic behavior. An alternative would be to sort the contents of the bins so that they are always in the same order. --- src/KOKKOS/nbin_ssa_kokkos.cpp | 165 +++++++++++++++++++-------------- src/KOKKOS/nbin_ssa_kokkos.h | 65 +++++++++++++ 2 files changed, 160 insertions(+), 70 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 98ec638be9..53f3f2fc80 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -115,97 +115,104 @@ void NBinSSAKokkos::bin_atoms() last_bin = update->ntimestep; int i; + int nlocal = atom->nlocal; + int nghost = atom->nghost; + int nall = nlocal + nghost; + + atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK); + x = atomKK->k_x.view(); + + sublo_[0] = domain->sublo[0]; + sublo_[1] = domain->sublo[1]; + sublo_[2] = domain->sublo[2]; + subhi_[0] = domain->subhi[0]; + subhi_[1] = domain->subhi[1]; + subhi_[2] = domain->subhi[2]; + + bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2]; + bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2]; + + k_binID = DAT::tdual_int_1d("NBinSSAKokkos::binID",nall); + binID = k_binID.view(); + + // find each local atom's binID + { + atoms_per_bin = 0; + NPairSSAKokkosBinIDAtomsFunctor f(*this); + Kokkos::parallel_reduce(nlocal, f, atoms_per_bin); + } + deep_copy(h_lbinxlo, d_lbinxlo); + deep_copy(h_lbinylo, d_lbinylo); + deep_copy(h_lbinzlo, d_lbinzlo); + deep_copy(h_lbinxhi, d_lbinxhi); + deep_copy(h_lbinyhi, d_lbinyhi); + deep_copy(h_lbinzhi, d_lbinzhi); - // bin the ghost atoms - h_resize() = 1; - while(h_resize() > 0) { - h_resize() = 0; - deep_copy(d_resize, h_resize); + // find each ghost's binID (AIR number) + { + for (int i = 0; i < 8; i++) k_gbincount.h_view(i) = 0; + k_gbincount.modify(); + k_gbincount.sync(); + DeviceType::fence(); // FIXME? + ghosts_per_gbin = 0; + NPairSSAKokkosBinIDGhostsFunctor f(*this); + Kokkos::parallel_reduce(Kokkos::RangePolicy(nlocal,nall), f, ghosts_per_gbin); + } - for (int i = 0; i < 8; i++) { - k_gbincount.h_view(i) = 0; + // actually bin the ghost atoms + { + if(ghosts_per_gbin > (int) gbins.dimension_1()) { + k_gbins = DAT::tdual_int_2d("gbins", 8, ghosts_per_gbin); + gbins = k_gbins.view(); } + for (int i = 0; i < 8; i++) k_gbincount.h_view(i) = 0; k_gbincount.modify(); k_gbincount.sync(); DeviceType::fence(); // FIXME? - atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK); - x = atomKK->k_x.view(); - - // I don't think these two lines need to be repeated here... - TIM 20170216 - sublo_[0] = domain->sublo[0]; - sublo_[1] = domain->sublo[1]; - sublo_[2] = domain->sublo[2]; - subhi_[0] = domain->subhi[0]; - subhi_[1] = domain->subhi[1]; - subhi_[2] = domain->subhi[2]; - - Kokkos::parallel_for(Kokkos::RangePolicy(atom->nlocal,atom->nlocal+atom->nghost), KOKKOS_LAMBDA (const int i) { - const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2)); + Kokkos::parallel_for( +#ifdef ALLOW_NON_DETERMINISTIC_SSA + Kokkos::RangePolicy(nlocal,nall) +#else + Kokkos::RangePolicy(nlocal,nall) +#endif + , KOKKOS_LAMBDA (const int i) { + const int iAIR = binID(i); if (iAIR > 0) { // include only ghost atoms in an AIR const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); - if(ac < (int) gbins.dimension_1()) { - gbins(iAIR, ac) = i; - } else { - d_resize() = 1; - } + gbins(iAIR, ac) = i; } }); DeviceType::fence(); - - deep_copy(h_resize, d_resize); - if(h_resize()) { - k_gbincount.modify(); - k_gbincount.sync(); - for (i = 1; i < 8; i++) { - if (k_gbincount.h_view(i) > ghosts_per_gbin) { - ghosts_per_gbin = k_gbincount.h_view(i); - } - } - k_gbins = DAT::tdual_int_2d("gbins", 8, ghosts_per_gbin); - gbins = k_gbins.view(); - } } c_gbins = gbins; // gbins won't change until the next bin_atoms - // bin the local atoms - h_resize() = 1; - while(h_resize() > 0) { - h_resize() = 0; - deep_copy(d_resize, h_resize); - + // actually bin the local atoms + { + if ((mbins > (int) bins.dimension_0()) || + (atoms_per_bin > (int) bins.dimension_1())) { + k_bins = DAT::tdual_int_2d("bins", mbins, atoms_per_bin); + bins = k_bins.view(); + } MemsetZeroFunctor f_zero; f_zero.ptr = (void*) k_bincount.view().ptr_on_device(); Kokkos::parallel_for(mbins, f_zero); DeviceType::fence(); - atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK); - x = atomKK->k_x.view(); - - // I don't think these two lines need to be repeated here... - TIM 20170216 - bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2]; - bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2]; - NPairSSAKokkosBinAtomsFunctor f(*this); - - Kokkos::parallel_for(Kokkos::RangePolicy(0, atom->nlocal), f); +#ifdef ALLOW_NON_DETERMINISTIC_SSA + Kokkos::parallel_for(nlocal, f); +#else + Kokkos::parallel_for(Kokkos::RangePolicy(0, nlocal), f); +#endif DeviceType::fence(); - deep_copy(h_resize, d_resize); - if(h_resize()) { - - atoms_per_bin += 16; - k_bins = DAT::tdual_int_2d("bins", mbins, atoms_per_bin); - bins = k_bins.view(); - } } - deep_copy(h_lbinxlo, d_lbinxlo); - deep_copy(h_lbinylo, d_lbinylo); - deep_copy(h_lbinzlo, d_lbinzlo); - deep_copy(h_lbinxhi, d_lbinxhi); - deep_copy(h_lbinyhi, d_lbinyhi); - deep_copy(h_lbinzhi, d_lbinzhi); c_bins = bins; // bins won't change until the next bin_atoms + +//now dispose of the k_binID array + k_binID = DAT::tdual_int_1d("NBinSSAKokkos::binID",0); + binID = k_binID.view(); } /* ---------------------------------------------------------------------- */ @@ -213,9 +220,19 @@ void NBinSSAKokkos::bin_atoms() template KOKKOS_INLINE_FUNCTION void NBinSSAKokkos::binAtomsItem(const int &i) const +{ + const int ibin = binID(i); + const int ac = Kokkos::atomic_fetch_add(&(bincount[ibin]), (int)1); + bins(ibin, ac) = i; +} + +template +KOKKOS_INLINE_FUNCTION +void NBinSSAKokkos::binIDAtomsItem(const int &i, int &update) const { int loc[3]; const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0])); + binID(i) = ibin; // Find the bounding box of the local atoms in the bins if (loc[0] < d_lbinxlo()) Kokkos::atomic_fetch_min(&d_lbinxlo(),loc[0]); @@ -226,10 +243,18 @@ void NBinSSAKokkos::binAtomsItem(const int &i) const if (loc[2] >= d_lbinzhi()) Kokkos::atomic_fetch_max(&d_lbinzhi(),loc[2] + 1); const int ac = Kokkos::atomic_fetch_add(&(bincount[ibin]), (int)1); - if(ac < (int) bins.dimension_1()) { - bins(ibin, ac) = i; - } else { - d_resize() = 1; + if (update <= ac) update = ac + 1; +} + +template +KOKKOS_INLINE_FUNCTION +void NBinSSAKokkos::binIDGhostsItem(const int &i, int &update) const +{ + const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2)); + binID(i) = iAIR; + if (iAIR > 0) { // include only ghost atoms in an AIR + const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); + if (update <= ac) update = ac + 1; } } diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index 488c1034f5..69f05c9304 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -41,6 +41,11 @@ class NBinSSAKokkos : public NBinStandard { void bin_atoms_setup(int); void bin_atoms(); + // temporary array to hold the binID for each atom + DAT::tdual_int_1d k_binID; + typename AT::t_int_1d binID; + typename AT::t_int_1d_const c_binID; + int atoms_per_bin; DAT::tdual_int_1d k_bincount; DAT::tdual_int_2d k_bins; @@ -77,6 +82,12 @@ class NBinSSAKokkos : public NBinStandard { KOKKOS_INLINE_FUNCTION void binAtomsItem(const int &i) const; + KOKKOS_INLINE_FUNCTION + void binIDAtomsItem(const int &i, int &update) const; + + KOKKOS_INLINE_FUNCTION + void binIDGhostsItem(const int &i, int &update) const; + /* ---------------------------------------------------------------------- convert atom coords into the ssa active interaction region number ------------------------------------------------------------------------- */ @@ -165,6 +176,60 @@ struct NPairSSAKokkosBinAtomsFunctor { } }; +template +struct NPairSSAKokkosBinIDAtomsFunctor { + typedef DeviceType device_type; + typedef int value_type; + + const NBinSSAKokkos c; + + NPairSSAKokkosBinIDAtomsFunctor(const NBinSSAKokkos &_c): + c(_c) {}; + ~NPairSSAKokkosBinIDAtomsFunctor() {} + KOKKOS_INLINE_FUNCTION + void operator() (const int & i, value_type& update) const { + c.binIDAtomsItem(i, update); + } + + KOKKOS_INLINE_FUNCTION + void join (volatile value_type& dst, + const volatile value_type& src) const { + if (dst < src) dst = src; + } + + KOKKOS_INLINE_FUNCTION + void init (value_type& dst) const { + dst = INT_MIN; + } +}; + +template +struct NPairSSAKokkosBinIDGhostsFunctor { + typedef DeviceType device_type; + typedef int value_type; + + const NBinSSAKokkos c; + + NPairSSAKokkosBinIDGhostsFunctor(const NBinSSAKokkos &_c): + c(_c) {}; + ~NPairSSAKokkosBinIDGhostsFunctor() {} + KOKKOS_INLINE_FUNCTION + void operator() (const int & i, value_type& update) const { + c.binIDGhostsItem(i, update); + } + + KOKKOS_INLINE_FUNCTION + void join (volatile value_type& dst, + const volatile value_type& src) const { + if (dst < src) dst = src; + } + + KOKKOS_INLINE_FUNCTION + void init (value_type& dst) const { + dst = INT_MIN; + } +}; + } #endif -- GitLab From 0982331c71fbb9d9420e26c47dfad1a0392fd028 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 1 Mar 2017 09:49:24 -0500 Subject: [PATCH 171/337] USER-DPD Kokkos: replicate 7a593c2f bugfix to pair_table_rx_kokkos.cpp --- src/KOKKOS/pair_table_rx_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 58108c9308..2a1ee2c0b1 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -984,7 +984,7 @@ void PairTableRXKokkos::coeff(int narg, char **arg) nspecies = atom->nspecies_dpd; if(nspecies==0) error->all(FLERR,"There are no rx species specified."); int n; - n = strlen(arg[3]) + 1; + n = strlen(arg[4]) + 1; site1 = new char[n]; strcpy(site1,arg[4]); @@ -995,7 +995,7 @@ void PairTableRXKokkos::coeff(int narg, char **arg) if (ispecies == nspecies && strcmp(site1,"1fluid") != 0) error->all(FLERR,"Site1 name not recognized in pair coefficients"); - n = strlen(arg[4]) + 1; + n = strlen(arg[5]) + 1; site2 = new char[n]; strcpy(site2,arg[5]); -- GitLab From 6e26358ec3eade9bb35f4dc1ad48b5374cec417d Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 1 Mar 2017 11:46:26 -0500 Subject: [PATCH 172/337] lib kokkos bugfix: on a CUDA host, the random state wasn't preserved. Random_XorShift*_Pool::free_state() has two purposes: 1) update the state value kept in the pool 2) unlock the state For a CUDA host thread, ONLY skip step 2, not both. --- lib/kokkos/algorithms/src/Kokkos_Random.hpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index d376173bf1..2fb6b553c2 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -1204,8 +1204,8 @@ Random_XorShift64 Random_XorShift64_Pool::get_state( template<> KOKKOS_INLINE_FUNCTION void Random_XorShift64_Pool::free_state(const Random_XorShift64 &state) const { -#ifdef __CUDA_ARCH__ state_(state.state_idx_) = state.state_; +#ifdef __CUDA_ARCH__ locks_(state.state_idx_) = 0; return; #endif @@ -1240,9 +1240,9 @@ Random_XorShift1024 Random_XorShift1024_Pool::get_st template<> KOKKOS_INLINE_FUNCTION void Random_XorShift1024_Pool::free_state(const Random_XorShift1024 &state) const { -#ifdef __CUDA_ARCH__ for(int i=0; i<16; i++) state_(state.state_idx_,i) = state.state_[i]; +#ifdef __CUDA_ARCH__ locks_(state.state_idx_) = 0; return; #endif -- GitLab From 641bf72f2030f78d1ecfbbedc60704f4215d9662 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 1 Mar 2017 11:52:33 -0500 Subject: [PATCH 173/337] lib kokkos: Enable deterministic use of Random_XorShift*_Pool. Add support for lock-free and deterministic use of Random_XorShift*_Pool by giving state_idx selection and lock responsibility up to the application. Done by an overload of get_state() to take sate_idx as an argument that the appplication guarantees is concurrently unique and within the range of num_states that the application passed to init(). In other words, this allows the RNG state to be associated with some application specific index, rather than a runtime arbitrary thread ID, and thus the application can control which work is performed using which RNG in a deterministic manner, regardless of which thread performs the work. --- lib/kokkos/algorithms/src/Kokkos_Random.hpp | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index 2fb6b553c2..a0d666183c 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -752,6 +752,12 @@ namespace Kokkos { return Random_XorShift64(state_(i),i); } + // NOTE: state_idx MUST be unique and less than num_states + KOKKOS_INLINE_FUNCTION + Random_XorShift64 get_state(const int state_idx) const { + return Random_XorShift64(state_(state_idx),state_idx); + } + KOKKOS_INLINE_FUNCTION void free_state(const Random_XorShift64& state) const { state_(state.state_idx_) = state.state_; @@ -1006,6 +1012,12 @@ namespace Kokkos { return Random_XorShift1024(state_,p_(i),i); }; + // NOTE: state_idx MUST be unique and less than num_states + KOKKOS_INLINE_FUNCTION + Random_XorShift1024 get_state(const int state_idx) const { + return Random_XorShift1024(state_,p_(state_idx),state_idx); + } + KOKKOS_INLINE_FUNCTION void free_state(const Random_XorShift1024& state) const { for(int i = 0; i<16; i++) -- GitLab From 268e855a151360861f7b6059414356af1323e997 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 1 Mar 2017 14:14:29 -0500 Subject: [PATCH 174/337] USER-DPD Kokkos: bugfix for the rare case were the SSA ghost processing has more parallelism than for the locals. --- src/KOKKOS/fix_shardlow_kokkos.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 9bac6250da..8b6432e2dc 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -50,7 +50,6 @@ #include "neighbor.h" #include "neigh_list_kokkos.h" #include "neigh_request.h" -#include "random_mars.h" #include "memory.h" #include "domain.h" #include "modify.h" @@ -632,6 +631,9 @@ void FixShardlowKokkos::initial_integrate(int vflag) #ifdef DPD_USE_RAN_MARS int maxWorkItemCt = (int) ssa_itemLoc.dimension_1(); + if (maxWorkItemCt < (int) ssa_gitemLoc.dimension_1()) { + maxWorkItemCt = (int) ssa_gitemLoc.dimension_1(); + } if (maxWorkItemCt > maxRNG) { if (pp_random) { for (int i = 1; i < maxRNG; ++i) delete pp_random[i]; -- GitLab From ed089c34cfda77885d235ade1a285d30109ce157 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 1 Mar 2017 14:18:14 -0500 Subject: [PATCH 175/337] USER-DPD Kokkos: Now use the deterministic Random_XorShift64() for SSA --- src/KOKKOS/fix_shardlow_kokkos.cpp | 49 ++++++++++++++--------- src/KOKKOS/fix_shardlow_kokkos.h | 7 +++- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 1 - src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 17 ++++---- 4 files changed, 44 insertions(+), 30 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 8b6432e2dc..996f37257d 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -89,11 +89,9 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a // if(k_pairDPDE){ comm_forward = 3; comm_reverse = 5; -#ifdef DPD_USE_RAN_MARS maxRNG = 0; +#ifdef DPD_USE_RAN_MARS pp_random = NULL; -#else - p_rand_pool = &(k_pairDPDE->rand_pool); #endif // } else { // comm_forward = 3; @@ -281,10 +279,14 @@ void FixShardlowKokkos::setup_pre_neighbor() template template void FixShardlowKokkos::ssa_update_dpd( - int start_ii, int count + int start_ii, int count, int id ) { - rand_type rand_gen = p_rand_pool->get_state(); +#ifdef DPD_USE_RAN_MARS + class RanMars *pRNG = pp_random[id]; +#else + rand_type rand_gen = rand_pool.get_state(id); +#endif const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j const double boltz_inv = 1.0/force->boltz; @@ -350,7 +352,12 @@ void FixShardlowKokkos::ssa_update_dpd( double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma; double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; - double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian(); + double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * +#ifdef DPD_USE_RAN_MARS + pRNG->gaussian(); +#else + rand_gen.normal(); +#endif const double mass_j = masses(massPerI ? j : jtype); double massinv_j = 1.0 / mass_j; @@ -412,7 +419,9 @@ void FixShardlowKokkos::ssa_update_dpd( v(i, 2) = vzi; } - p_rand_pool->free_state(rand_gen); +#ifndef DPD_USE_RAN_MARS + rand_pool.free_state(rand_gen); +#endif } #endif @@ -431,7 +440,7 @@ void FixShardlowKokkos::ssa_update_dpde( #ifdef DPD_USE_RAN_MARS class RanMars *pRNG = pp_random[id]; #else - rand_type rand_gen = p_rand_pool->get_state(); + rand_type rand_gen = rand_pool.get_state(id); #endif const double boltz_inv = 1.0/force->boltz; @@ -506,10 +515,11 @@ void FixShardlowKokkos::ssa_update_dpde( double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma; double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; + double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * #ifdef DPD_USE_RAN_MARS - double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian(); + pRNG->gaussian(); #else - double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * rand_gen.normal(); + rand_gen.normal(); #endif const double mass_j = masses(massPerI ? j : jtype); @@ -519,10 +529,11 @@ void FixShardlowKokkos::ssa_update_dpde( // Compute uCond double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha; + double del_uCond = alpha_ij*wr*dtsqrt * #ifdef DPD_USE_RAN_MARS - double del_uCond = alpha_ij*wr*dtsqrt * pRNG->gaussian(); + pRNG->gaussian(); #else - double del_uCond = alpha_ij*wr*dtsqrt * rand_gen.normal(); + rand_gen.normal(); #endif del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt; @@ -600,7 +611,7 @@ void FixShardlowKokkos::ssa_update_dpde( } #ifndef DPD_USE_RAN_MARS - p_rand_pool->free_state(rand_gen); + rand_pool.free_state(rand_gen); #endif } @@ -629,25 +640,27 @@ void FixShardlowKokkos::initial_integrate(int vflag) ssa_gitemLoc = np_ssa->ssa_gitemLoc; ssa_gitemLen = np_ssa->ssa_gitemLen; -#ifdef DPD_USE_RAN_MARS int maxWorkItemCt = (int) ssa_itemLoc.dimension_1(); if (maxWorkItemCt < (int) ssa_gitemLoc.dimension_1()) { maxWorkItemCt = (int) ssa_gitemLoc.dimension_1(); } if (maxWorkItemCt > maxRNG) { +#ifdef DPD_USE_RAN_MARS if (pp_random) { for (int i = 1; i < maxRNG; ++i) delete pp_random[i]; delete[] pp_random; pp_random = NULL; } - maxRNG = maxWorkItemCt; - pp_random = new RanMars*[maxRNG]; - for (int i = 1; i < maxRNG; ++i) { + pp_random = new RanMars*[maxWorkItemCt]; + for (int i = 1; i < maxWorkItemCt; ++i) { pp_random[i] = new RanMars(lmp, k_pairDPDE->seed + comm->me + comm->nprocs*i); } pp_random[0] = k_pairDPDE->random; - } +#else + rand_pool.init(k_pairDPDE->seed + comm->me, maxWorkItemCt); #endif + maxRNG = maxWorkItemCt; + } #ifdef DEBUG_PAIR_CT for (int i = 0; i < 2; ++i) diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 011c16dc60..c4711f5b8b 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -71,11 +71,14 @@ class FixShardlowKokkos : public FixShardlow { // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; -#ifdef DPD_USE_RAN_MARS int maxRNG; +#ifdef DPD_USE_RAN_MARS class RanMars **pp_random; +#elif defined(DPD_USE_Random_XorShift1024) + Kokkos::Random_XorShift1024_Pool rand_pool; + typedef typename Kokkos::Random_XorShift1024_Pool::generator_type rand_type; #else - Kokkos::Random_XorShift64_Pool *p_rand_pool; + Kokkos::Random_XorShift64_Pool rand_pool; typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; #endif diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index e534f97391..ba61185a57 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -28,7 +28,6 @@ #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" -#include "random_mars.h" #include "memory.h" #include "modify.h" #include "pair_dpd_fdt_energy_kokkos.h" diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index a32539242a..74fe5a63b8 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -22,17 +22,13 @@ PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) #ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H #define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H +//#define DPD_USE_RAN_MARS +#define DPD_USE_Random_XorShift64 -#ifndef ALLOW_NON_DETERMINISTIC_DPD -#ifdef KOKKOS_HAVE_CUDA -//FIXME print some warning -#endif -#ifndef DPD_USE_RAN_MARS -#define DPD_USE_RAN_MARS -#endif +#if !defined(DPD_USE_RAN_MARS) && !defined(DPD_USE_Random_XorShift64) && !defined(Random_XorShift1024) +#define DPD_USE_Random_XorShift64 #endif - #include "pair_dpd_fdt_energy.h" #include "pair_kokkos.h" #include "kokkos_type.h" @@ -106,9 +102,12 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { #ifdef DPD_USE_RAN_MARS RandPoolWrap rand_pool; typedef RandWrap rand_type; -#else +#elif defined(DPD_USE_Random_XorShift64) Kokkos::Random_XorShift64_Pool rand_pool; typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; +#elif defined(DPD_USE_Random_XorShift1024) + Kokkos::Random_XorShift1024_Pool rand_pool; + typedef typename Kokkos::Random_XorShift1024_Pool::generator_type rand_type; #endif typename ArrayTypes::tdual_ffloat_2d k_cutsq; -- GitLab From 8210b25fb848c15484a2dd4dd46af2c933e28bd1 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 1 Mar 2017 15:34:24 -0500 Subject: [PATCH 176/337] USER-DPD Kokkos: replicate 9a560b90 bugfix to atom_vec_dpd_kokkos.cpp --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 820f11c215..146ae8f7dd 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1048,8 +1048,6 @@ int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf) buf[m++] = h_uCond[j]; buf[m++] = h_uMech[j]; buf[m++] = h_uChem[j]; - buf[m++] = h_uCG[j]; - buf[m++] = h_uCGnew[j]; } return m; } @@ -1245,8 +1243,6 @@ int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) h_uCond(i) = buf[m++]; h_uMech(i) = buf[m++]; h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; } modified(Host,DPDTHETA_MASK | UCOND_MASK | -- GitLab From d95fbf3a5e4afb3aaef5d9d931893a06dd609d94 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 2 Mar 2017 15:01:41 -0500 Subject: [PATCH 177/337] USER-DPD Kokkos: use Random_XorShift64() by default, but allow overrides --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 74fe5a63b8..fcf4b33a7a 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -22,9 +22,6 @@ PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) #ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H #define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H -//#define DPD_USE_RAN_MARS -#define DPD_USE_Random_XorShift64 - #if !defined(DPD_USE_RAN_MARS) && !defined(DPD_USE_Random_XorShift64) && !defined(Random_XorShift1024) #define DPD_USE_Random_XorShift64 #endif -- GitLab From 27d2e9bf56f04fbb598443b84fb1c8f18f53a9aa Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 2 Mar 2017 15:03:33 -0500 Subject: [PATCH 178/337] USER-DPD: add npair_halffull_newton_ssa to Purge.list With the new SSA neighbor list, half from full can't work, and will break compiles if the old files are in the src directory --- src/Purge.list | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/Purge.list b/src/Purge.list index 554c5df824..772961bbdf 100644 --- a/src/Purge.list +++ b/src/Purge.list @@ -16,6 +16,9 @@ style_region.h style_neigh_bin.h style_neigh_pair.h style_neigh_stencil.h +# deleted on 01 Mar 2017 +npair_halffull_newton_ssa.cpp +npair_halffull_newton_ssa.h # deleted on ## XXX 2016 accelerator_intel.h neigh_bond.cpp -- GitLab From 3820c5881d5c8af44baa45c12771a7971fb668ca Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 2 Mar 2017 14:02:49 -0700 Subject: [PATCH 179/337] Adding fix_wall_lj93_kokkos --- src/KOKKOS/Install.sh | 2 + src/KOKKOS/fix_wall_lj93_kokkos.cpp | 104 ++++++++++++++++++++++++++++ src/KOKKOS/fix_wall_lj93_kokkos.h | 83 ++++++++++++++++++++++ src/fix_wall.cpp | 2 + src/fix_wall_lj93.h | 4 +- 5 files changed, 193 insertions(+), 2 deletions(-) create mode 100644 src/KOKKOS/fix_wall_lj93_kokkos.cpp create mode 100644 src/KOKKOS/fix_wall_lj93_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index ea70ae4ca1..10245631ab 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -105,6 +105,8 @@ action fix_setforce_kokkos.cpp action fix_setforce_kokkos.h action fix_momentum_kokkos.cpp action fix_momentum_kokkos.h +action fix_wall_lj93_kokkos.cpp +action fix_wall_lj93_kokkos.h action fix_wall_reflect_kokkos.cpp action fix_wall_reflect_kokkos.h action fix_dpd_energy_kokkos.cpp fix_dpd_energy.cpp diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp new file mode 100644 index 0000000000..38c7347e97 --- /dev/null +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -0,0 +1,104 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include "fix_wall_lj93_kokkos.h" +#include "atom_kokkos.h" +#include "error.h" +#include "atom_masks.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +template +FixWallLJ93Kokkos::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **arg) : + FixWallLJ93(lmp, narg, arg) +{ + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; +} + +/* ---------------------------------------------------------------------- + interaction of all particles in group with a wall + m = index of wall coeffs + which = xlo,xhi,ylo,yhi,zlo,zhi + error if any particle is on or behind wall +------------------------------------------------------------------------- */ + +template +void FixWallLJ93Kokkos::wall_particle(int m_in, int which, double coord_in) +{ + m = m_in; + coord = coord_in; + + atomKK->sync(execution_space, X_MASK|F_MASK|MASK_MASK); + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + mask = atomKK->k_mask.view(); + DAT::tdual_int_scalar k_oneflag = DAT::tdual_int_scalar("fix:oneflag"); + d_oneflag = k_oneflag.view(); + + int nlocal = atom->nlocal; + + dim = which / 2; + side = which % 2; + if (side == 0) side = -1; + + copymode = 1; + FixWallLJ93KokkosFunctor wp_functor(this); + Kokkos::parallel_reduce(nlocal,wp_functor,ewall); + DeviceType::fence(); + copymode = 0; + + atomKK->modified(execution_space, F_MASK); + + k_oneflag.template modify(); + k_oneflag.template sync(); + if (k_oneflag.h_view()) error->one(FLERR,"Particle on or inside fix wall surface"); +} + +template +KOKKOS_INLINE_FUNCTION +void FixWallLJ93Kokkos::wall_particle_item(int i, value_type ewall) const { + if (mask(i) & groupbit) { + double delta; + if (side < 0) delta = x(i,dim) - coord; + else delta = coord - x(i,dim); + if (delta >= cutoff[m]) return; + if (delta <= 0.0) { + d_oneflag() = 1; + return; + } + double rinv = 1.0/delta; + double r2inv = rinv*rinv; + double r4inv = r2inv*r2inv; + double r10inv = r4inv*r4inv*r2inv; + double fwall = side * (coeff1[m]*r10inv - coeff2[m]*r4inv); + f(i,dim) -= fwall; + ewall[0] += coeff3[m]*r4inv*r4inv*rinv - + coeff4[m]*r2inv*rinv - offset[m]; + ewall[m+1] += fwall; + } +} + +namespace LAMMPS_NS { +template class FixWallLJ93Kokkos; +#ifdef KOKKOS_HAVE_CUDA +template class FixWallLJ93Kokkos; +#endif +} diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h new file mode 100644 index 0000000000..3cb0a2d44c --- /dev/null +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -0,0 +1,83 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(wall/lj93/kk,FixWallLJ93Kokkos) +FixStyle(wall/lj93/kk/device,FixWallLJ93Kokkos) +FixStyle(wall/lj93/kk/host,FixWallLJ93Kokkos) + +#else + +#ifndef LMP_FIX_WALL_LJ93_KOKKOS_H +#define LMP_FIX_WALL_LJ93_KOKKOS_H + +#include "fix_wall_lj93.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +class FixWallLJ93Kokkos : public FixWallLJ93 { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef double value_type[]; + + FixWallLJ93Kokkos(class LAMMPS *, int, char **); + void wall_particle(int, int, double); + + int m; + + KOKKOS_INLINE_FUNCTION + void wall_particle_item(int, value_type) const; + + private: + int dim,side; + double coord; + + typename AT::t_x_array x; + typename AT::t_f_array f; + typename AT::t_int_1d mask; + typename AT::t_int_scalar d_oneflag; +}; + +template +struct FixWallLJ93KokkosFunctor { + typedef DeviceType device_type ; + typedef double value_type[]; + const int value_count; + + FixWallLJ93Kokkos c; + FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos* c_ptr): + c(*c_ptr), + value_count(c.m) {} + KOKKOS_INLINE_FUNCTION + void operator()(const int i, value_type ewall) const { + c.wall_particle_item(i,ewall); + } +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Particle on or inside fix wall surface + +Particles must be "exterior" to the wall in order for energy/force to +be calculated. + +*/ diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index 503b87f4a7..8b569cafc6 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -201,6 +201,8 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : FixWall::~FixWall() { + if (copymode) return; + for (int m = 0; m < nwall; m++) { delete [] xstr[m]; delete [] estr[m]; diff --git a/src/fix_wall_lj93.h b/src/fix_wall_lj93.h index 40337a5176..3763a02910 100644 --- a/src/fix_wall_lj93.h +++ b/src/fix_wall_lj93.h @@ -28,9 +28,9 @@ class FixWallLJ93 : public FixWall { public: FixWallLJ93(class LAMMPS *, int, char **); void precompute(int); - void wall_particle(int, int, double); + virtual void wall_particle(int, int, double); - private: + protected: double coeff1[6],coeff2[6],coeff3[6],coeff4[6],offset[6]; }; -- GitLab From 7e78921c96a5f822dd5c8942bc1fb204a3c747f3 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 3 Mar 2017 10:12:44 -0500 Subject: [PATCH 180/337] USER-DPD Kokkos: propagate 763a00e8 bugfix to pair_multi_lucy_rx_kokkos.cpp --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 30b49a8e8d..d087546619 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -538,15 +538,15 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca rho_i_contrib += factor; if (NEWTON_PAIR || j < nlocal) a_rho[j] += factor; - } else if (rsq < d_cutsq(itype,jtype)) { - const double rcut = sqrt(d_cutsq(itype,jtype)); - const double tmpFactor = 1.0-sqrt(rsq)/rcut; - const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; - const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; - rho_i_contrib += factor; - if (NEWTON_PAIR || j < nlocal) - a_rho[j] += factor; } + } else if (rsq < d_cutsq(itype,jtype)) { + const double rcut = sqrt(d_cutsq(itype,jtype)); + const double tmpFactor = 1.0-sqrt(rsq)/rcut; + const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; + const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; + rho_i_contrib += factor; + if (NEWTON_PAIR || j < nlocal) + a_rho[j] += factor; } } -- GitLab From a7e855096215b5204b39bc7e54b080095909d6c4 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 3 Mar 2017 10:38:45 -0500 Subject: [PATCH 181/337] USER-DPD Kokkos: turn one_type optimization into a template specialization --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 28 +++++++++++++++++------- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 7 +++--- 2 files changed, 23 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index d087546619..11dbfabf3a 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -454,7 +454,7 @@ void PairMultiLucyRXKokkos::computeLocalDensity() const double pi = MathConst::MY_PI; const bool newton_pair = force->newton_pair; - one_type = (atom->ntypes == 1); + const bool one_type = (atom->ntypes == 1); // Special cut-off values for when there's only one type. cutsq_type11 = cutsq[1][1]; @@ -471,14 +471,26 @@ void PairMultiLucyRXKokkos::computeLocalDensity() if (neighflag == HALF) { if (newton_pair) - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (one_type) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (one_type) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } else if (neighflag == HALFTHREAD) { if (newton_pair) - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (one_type) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (one_type) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } atomKK->modified(execution_space,DPDRHO_MASK); @@ -498,9 +510,9 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXZero, const } template -template +template KOKKOS_INLINE_FUNCTION -void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLocalDensity, const int &ii) const { +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLocalDensity, const int &ii) const { // The rho array is atomic for Half/Thread neighbor style @@ -528,7 +540,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double delz = ztmp - x(j,2); const double rsq = delx*delx + dely*dely + delz*delz; - if (one_type) { + if (ONE_TYPE) { if (rsq < cutsq_type11) { const double rcut = rcut_type11; const double r_over_rcut = sqrt(rsq) / rcut; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index 1e84e3efd8..8556319531 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -39,7 +39,7 @@ struct TagPairMultiLucyRXCompute{}; struct TagPairMultiLucyRXZero{}; -template +template struct TagPairMultiLucyRXComputeLocalDensity{}; template @@ -88,9 +88,9 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { KOKKOS_INLINE_FUNCTION void operator()(TagPairMultiLucyRXZero, const int&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairMultiLucyRXComputeLocalDensity, const int&) const; + void operator()(TagPairMultiLucyRXComputeLocalDensity, const int&) const; template KOKKOS_INLINE_FUNCTION @@ -103,7 +103,6 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { int neighflag; int eflag,vflag; - bool one_type; double cutsq_type11; double rcut_type11; double factor_type11; -- GitLab From c468727db0927c45c25a43d0285265ed01a5a765 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 3 Mar 2017 10:49:15 -0700 Subject: [PATCH 182/337] Fixing issue in fix_wall_lj93_kokkos --- src/KOKKOS/fix_wall_lj93_kokkos.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index 3cb0a2d44c..64f3c59a62 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -61,7 +61,7 @@ struct FixWallLJ93KokkosFunctor { FixWallLJ93Kokkos c; FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos* c_ptr): c(*c_ptr), - value_count(c.m) {} + value_count(c_ptr->m+1) {} KOKKOS_INLINE_FUNCTION void operator()(const int i, value_type ewall) const { c.wall_particle_item(i,ewall); -- GitLab From 0651ea7f69c33ed026199928476297f9a485e00b Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 3 Mar 2017 12:50:13 -0500 Subject: [PATCH 183/337] USER-DPD Kokkos: work around CUDA not having max_hardware_threads() --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 36 +++++++++++++++++++++++ 1 file changed, 36 insertions(+) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index ba61185a57..99a364eb86 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -114,6 +114,42 @@ void PairDPDfdtEnergyKokkos::init_style() #endif } +#if defined(KOKKOS_ENABLE_CUDA) && defined(__CUDACC__) +// CUDA specialization of init_style to properly call rand_pool.init() +template<> +void PairDPDfdtEnergyKokkos::init_style() +{ + PairDPDfdtEnergy::init_style(); + + // irequest = neigh request made by parent class + + neighflag = lmp->kokkos->neighflag; + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == FULL) { + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + } else if (neighflag == HALF || neighflag == HALFTHREAD) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + } else { + error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + } + +#ifdef DPD_USE_RAN_MARS + rand_pool.init(random,seed); +#else + rand_pool.init(seed + comm->me,4*32768 /*fake max_hardware_threads()*/); +#endif +} +#endif + /* ---------------------------------------------------------------------- */ template -- GitLab From 635c448b61bd0279c567ee4426fff6c6ee1ef88d Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 3 Mar 2017 14:57:35 -0500 Subject: [PATCH 184/337] USER-DPD: sort bins for deterministic SSA instead of using Kokkos::Serial --- src/KOKKOS/nbin_ssa_kokkos.cpp | 85 +++++++++++++++++++++++++++++----- src/KOKKOS/nbin_ssa_kokkos.h | 6 +++ 2 files changed, 79 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 53f3f2fc80..afe016c3f7 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -114,7 +114,6 @@ void NBinSSAKokkos::bin_atoms() { last_bin = update->ntimestep; - int i; int nlocal = atom->nlocal; int nghost = atom->nghost; int nall = nlocal + nghost; @@ -170,19 +169,17 @@ void NBinSSAKokkos::bin_atoms() k_gbincount.sync(); DeviceType::fence(); // FIXME? - Kokkos::parallel_for( -#ifdef ALLOW_NON_DETERMINISTIC_SSA - Kokkos::RangePolicy(nlocal,nall) -#else - Kokkos::RangePolicy(nlocal,nall) -#endif - , KOKKOS_LAMBDA (const int i) { + Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nall), + KOKKOS_LAMBDA (const int i) { const int iAIR = binID(i); if (iAIR > 0) { // include only ghost atoms in an AIR const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); gbins(iAIR, ac) = i; } }); +#ifndef ALLOW_NON_DETERMINISTIC_DPD + Kokkos::parallel_for(Kokkos::RangePolicy(1,8), KOKKOS_LAMBDA (const int i) { sortGhostBin(i); }); +#endif DeviceType::fence(); } c_gbins = gbins; // gbins won't change until the next bin_atoms @@ -200,13 +197,11 @@ void NBinSSAKokkos::bin_atoms() DeviceType::fence(); NPairSSAKokkosBinAtomsFunctor f(*this); -#ifdef ALLOW_NON_DETERMINISTIC_SSA Kokkos::parallel_for(nlocal, f); -#else - Kokkos::parallel_for(Kokkos::RangePolicy(0, nlocal), f); +#ifndef ALLOW_NON_DETERMINISTIC_DPD + Kokkos::parallel_for(mbins, KOKKOS_LAMBDA (const int i) { sortAtomBin(i); }); #endif DeviceType::fence(); - } c_bins = bins; // bins won't change until the next bin_atoms @@ -258,6 +253,72 @@ void NBinSSAKokkos::binIDGhostsItem(const int &i, int &update) const } } +// An implementation of heapsort without recursion +template +KOKKOS_INLINE_FUNCTION +void NBinSSAKokkos::sortAtomBin(const int &ibin) const +{ + int n = bincount(ibin); + int i = n/2; + int t; + + do { /* Loops until bin is sorted */ + if (i > 0) { /* First stage - Sorting the heap */ + i--; /* Save its index to i */ + t = bins(ibin, i); /* Save parent value to t */ + } else { /* Second stage - Extracting elements in-place */ + if ((--n) <= 0) return; /* When the heap is empty, we are done */ + t = bins(ibin, n); /* Save last value (it will be overwritten) */ + bins(ibin, n) = bins(ibin, 0); /* Save largest value at the end of the bin */ + } + int parent = i; /* We will start pushing down t from parent */ + int child = i*2 + 1; /* parent's left child */ + /* Sift operation - pushing the value of t down the heap */ + while (child < n) { + /* Choose the largest child */ + if ((child + 1 < n) && (bins(ibin, child + 1) > bins(ibin, child))) ++child; + if (bins(ibin, child) <= t) break; /* t's place is found */ + bins(ibin, parent) = bins(ibin, child); /* Move the largest child up */ + parent = child; /* Move parent pointer to this child */ + child = parent*2+1; /* Find the next child */ + } + bins(ibin, parent) = t; /* We save t in the heap */ + } while(1); +} + +// An implementation of heapsort without recursion +template +KOKKOS_INLINE_FUNCTION +void NBinSSAKokkos::sortGhostBin(const int &ibin) const +{ + int n = gbincount(ibin); + int i = n/2; + int t; + + do { /* Loops until bin is sorted */ + if (i > 0) { /* First stage - Sorting the heap */ + i--; /* Save its index to i */ + t = gbins(ibin, i); /* Save parent value to t */ + } else { /* Second stage - Extracting elements in-place */ + if (--n <= 0) return; /* When the heap is empty, we are done */ + t = gbins(ibin, n); /* Save last value (it will be overwritten) */ + gbins(ibin, n) = gbins(ibin, 0); /* Save largest value at the end of the bin */ + } + int parent = i; /* We will start pushing down t from parent */ + int child = i*2 + 1; /* parent's left child */ + /* Sift operation - pushing the value of t down the heap */ + while (child < n) { + /* Choose the largest child */ + if ((child + 1 < n) && (gbins(ibin, child + 1) > gbins(ibin, child))) ++child; + if (gbins(ibin, child) <= t) break; /* t's place is found */ + gbins(ibin, parent) = gbins(ibin, child); /* Move the largest child up */ + parent = child; /* Move parent pointer to this child */ + child = parent*2+1; /* Find the next child */ + } + gbins(ibin, parent) = t; /* We save t in the heap */ + } while(1); +} + namespace LAMMPS_NS { template class NBinSSAKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index 69f05c9304..add400c573 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -88,6 +88,12 @@ class NBinSSAKokkos : public NBinStandard { KOKKOS_INLINE_FUNCTION void binIDGhostsItem(const int &i, int &update) const; + KOKKOS_INLINE_FUNCTION + void sortAtomBin(const int &ibin) const; + + KOKKOS_INLINE_FUNCTION + void sortGhostBin(const int &ibin) const; + /* ---------------------------------------------------------------------- convert atom coords into the ssa active interaction region number ------------------------------------------------------------------------- */ -- GitLab From b35895ca128b375595d3da401a88f842b8ad63bf Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 3 Mar 2017 15:21:09 -0500 Subject: [PATCH 185/337] USER-DPD Kokkos: Remove the SSA's ALLOW_NON_DETERMINISTIC_DPD option. There was no measurable performance benefit to turning it on. --- src/KOKKOS/nbin_ssa_kokkos.cpp | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index afe016c3f7..0f4a3b8d4f 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -177,9 +177,7 @@ void NBinSSAKokkos::bin_atoms() gbins(iAIR, ac) = i; } }); -#ifndef ALLOW_NON_DETERMINISTIC_DPD Kokkos::parallel_for(Kokkos::RangePolicy(1,8), KOKKOS_LAMBDA (const int i) { sortGhostBin(i); }); -#endif DeviceType::fence(); } c_gbins = gbins; // gbins won't change until the next bin_atoms @@ -198,9 +196,7 @@ void NBinSSAKokkos::bin_atoms() NPairSSAKokkosBinAtomsFunctor f(*this); Kokkos::parallel_for(nlocal, f); -#ifndef ALLOW_NON_DETERMINISTIC_DPD Kokkos::parallel_for(mbins, KOKKOS_LAMBDA (const int i) { sortAtomBin(i); }); -#endif DeviceType::fence(); } c_bins = bins; // bins won't change until the next bin_atoms -- GitLab From c2c22fc2ede651fe5b9da1f7c45a4c05ab543951 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 10:57:19 -0700 Subject: [PATCH 186/337] add missing KOKKOS_INLINE_FUNCTION to fix_shardlow --- src/KOKKOS/Install.sh | 4 ++-- src/KOKKOS/fix_shardlow_kokkos.cpp | 1 + src/KOKKOS/fix_shardlow_kokkos.h | 1 + 3 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 68bd8d2ea8..5707a4e53c 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -28,8 +28,8 @@ action () { # force rebuild of files with LMP_KOKKOS switch -touch ../accelerator_kokkos.h -touch ../memory.h +#touch ../accelerator_kokkos.h +#touch ../memory.h # list of files with optional dependcies diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 996f37257d..0dfbce5033 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -433,6 +433,7 @@ void FixShardlowKokkos::ssa_update_dpd( ------------------------------------------------------------------------- */ template template +KOKKOS_INLINE_FUNCTION void FixShardlowKokkos::ssa_update_dpde( int start_ii, int count, int id ) diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index c4711f5b8b..4dc47709e1 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -124,6 +124,7 @@ class FixShardlowKokkos : public FixShardlow { // template // void ssa_update_dpd(int, int); // Constant Temperature template + KOKKOS_INLINE_FUNCTION void ssa_update_dpde(int, int, int); // Constant Energy }; -- GitLab From 3e8cfb8247fdf7bb19ac21edfd971b3188f4881c Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 11:04:47 -0700 Subject: [PATCH 187/337] The wonders of git commit -a --- src/KOKKOS/Install.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 5707a4e53c..68bd8d2ea8 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -28,8 +28,8 @@ action () { # force rebuild of files with LMP_KOKKOS switch -#touch ../accelerator_kokkos.h -#touch ../memory.h +touch ../accelerator_kokkos.h +touch ../memory.h # list of files with optional dependcies -- GitLab From 4a6f27935d26567203c595fdf8214c89f4e94643 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 14:58:40 -0700 Subject: [PATCH 188/337] fix lambda syntax for CUDA KOKKOS_LAMBDA doesn't quite work on CUDA, you have to use LAMMPS_LAMBDA. Also, if you do use LAMMPS_LAMBDA, you need to run on the default device type, i.e. no using lambdas to run on OpenMP when LAMMPS has been compiled for CUDA. --- src/KOKKOS/fix_shardlow_kokkos.cpp | 10 +++++----- src/KOKKOS/nbin_ssa_kokkos.cpp | 10 +++++----- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 0dfbce5033..bf026552fa 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -677,13 +677,13 @@ void FixShardlowKokkos::initial_integrate(int vflag) int workItemCt = ssa_phaseLen[workPhase]; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { - Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { int ct = ssa_itemLen(workPhase, workItem); int ii = ssa_itemLoc(workPhase, workItem); ssa_update_dpde(ii, ct, workItem); }); } else { - Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { int ct = ssa_itemLen(workPhase, workItem); int ii = ssa_itemLoc(workPhase, workItem); ssa_update_dpde(ii, ct, workItem); @@ -704,7 +704,7 @@ void FixShardlowKokkos::initial_integrate(int vflag) // memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost); // memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost); - Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+nghost), KOKKOS_LAMBDA (const int i) { + Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+nghost), LAMMPS_LAMBDA (const int i) { uCond(i) = 0.0; uMech(i) = 0.0; }); @@ -713,13 +713,13 @@ void FixShardlowKokkos::initial_integrate(int vflag) // process neighbors in this AIR if(atom->ntypes > MAX_TYPES_STACKPARAMS) { - Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { int ct = ssa_gitemLen(workPhase, workItem); int ii = ssa_gitemLoc(workPhase, workItem); ssa_update_dpde(ii, ct, workItem); }); } else { - Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { int ct = ssa_gitemLen(workPhase, workItem); int ii = ssa_gitemLoc(workPhase, workItem); ssa_update_dpde(ii, ct, workItem); diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 0f4a3b8d4f..b0e2d5be88 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -155,7 +155,7 @@ void NBinSSAKokkos::bin_atoms() DeviceType::fence(); // FIXME? ghosts_per_gbin = 0; NPairSSAKokkosBinIDGhostsFunctor f(*this); - Kokkos::parallel_reduce(Kokkos::RangePolicy(nlocal,nall), f, ghosts_per_gbin); + Kokkos::parallel_reduce(Kokkos::RangePolicy(nlocal,nall), f, ghosts_per_gbin); } // actually bin the ghost atoms @@ -169,15 +169,15 @@ void NBinSSAKokkos::bin_atoms() k_gbincount.sync(); DeviceType::fence(); // FIXME? - Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nall), - KOKKOS_LAMBDA (const int i) { + Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nall), + LAMMPS_LAMBDA (const int i) { const int iAIR = binID(i); if (iAIR > 0) { // include only ghost atoms in an AIR const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); gbins(iAIR, ac) = i; } }); - Kokkos::parallel_for(Kokkos::RangePolicy(1,8), KOKKOS_LAMBDA (const int i) { sortGhostBin(i); }); + Kokkos::parallel_for(Kokkos::RangePolicy(1,8), LAMMPS_LAMBDA (const int i) { sortGhostBin(i); }); DeviceType::fence(); } c_gbins = gbins; // gbins won't change until the next bin_atoms @@ -196,7 +196,7 @@ void NBinSSAKokkos::bin_atoms() NPairSSAKokkosBinAtomsFunctor f(*this); Kokkos::parallel_for(nlocal, f); - Kokkos::parallel_for(mbins, KOKKOS_LAMBDA (const int i) { sortAtomBin(i); }); + Kokkos::parallel_for(mbins, LAMMPS_LAMBDA (const int i) { sortAtomBin(i); }); DeviceType::fence(); } c_bins = bins; // bins won't change until the next bin_atoms -- GitLab From a7d1b571be0ae8969911cba9cf4b4d5a9b879948 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 15:07:07 -0700 Subject: [PATCH 189/337] don't capture "this" in lambdas CUDA lambdas can't capture the calling object very well. make local shallow copies of variables needed. --- src/KOKKOS/nbin_ssa_kokkos.cpp | 21 +++++++++++++++------ src/KOKKOS/nbin_ssa_kokkos.h | 7 +++++-- 2 files changed, 20 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index b0e2d5be88..8c991cc0c2 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -169,16 +169,22 @@ void NBinSSAKokkos::bin_atoms() k_gbincount.sync(); DeviceType::fence(); // FIXME? + auto binID_ = binID; + auto gbincount_ = gbincount; + auto gbins_ = gbins; + Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nall), LAMMPS_LAMBDA (const int i) { - const int iAIR = binID(i); + const int iAIR = binID_(i); if (iAIR > 0) { // include only ghost atoms in an AIR - const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); - gbins(iAIR, ac) = i; + const int ac = Kokkos::atomic_fetch_add(&gbincount_[iAIR], (int)1); + gbins_(iAIR, ac) = i; } }); - Kokkos::parallel_for(Kokkos::RangePolicy(1,8), LAMMPS_LAMBDA (const int i) { sortGhostBin(i); }); - DeviceType::fence(); + Kokkos::parallel_for(Kokkos::RangePolicy(1,8), + LAMMPS_LAMBDA (const int i) { + sortGhostBin(gbincount_, gbins_, i); + }); } c_gbins = gbins; // gbins won't change until the next bin_atoms @@ -285,7 +291,10 @@ void NBinSSAKokkos::sortAtomBin(const int &ibin) const // An implementation of heapsort without recursion template KOKKOS_INLINE_FUNCTION -void NBinSSAKokkos::sortGhostBin(const int &ibin) const +void NBinSSAKokkos::sortGhostBin( + typename AT::t_int_1d gbincount, + typename AT::t_int_2d gbins, + const int &ibin) { int n = gbincount(ibin); int i = n/2; diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index add400c573..ca1f81953f 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -91,8 +91,11 @@ class NBinSSAKokkos : public NBinStandard { KOKKOS_INLINE_FUNCTION void sortAtomBin(const int &ibin) const; - KOKKOS_INLINE_FUNCTION - void sortGhostBin(const int &ibin) const; + static KOKKOS_INLINE_FUNCTION + void sortGhostBin( + typename AT::t_int_1d gbincount, + typename AT::t_int_2d gbins, + const int &ibin); /* ---------------------------------------------------------------------- convert atom coords into the ssa active interaction region number -- GitLab From 3e3a24da48d41227f5bfc12f3337a0a39ce7e948 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 15:28:25 -0700 Subject: [PATCH 190/337] consolidate sorting functions two sort functions with different names but identical functionality. making them the same function until we descide to use a different algorithm for atoms and ghosts --- src/KOKKOS/nbin_ssa_kokkos.cpp | 48 ++++++++-------------------------- src/KOKKOS/nbin_ssa_kokkos.h | 5 +--- 2 files changed, 12 insertions(+), 41 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 8c991cc0c2..1fcbbed601 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -183,7 +183,7 @@ void NBinSSAKokkos::bin_atoms() }); Kokkos::parallel_for(Kokkos::RangePolicy(1,8), LAMMPS_LAMBDA (const int i) { - sortGhostBin(gbincount_, gbins_, i); + sortBin(gbincount_, gbins_, i); }); } c_gbins = gbins; // gbins won't change until the next bin_atoms @@ -200,9 +200,16 @@ void NBinSSAKokkos::bin_atoms() Kokkos::parallel_for(mbins, f_zero); DeviceType::fence(); + auto bincount_ = bincount; + auto bins_ = bins; + NPairSSAKokkosBinAtomsFunctor f(*this); Kokkos::parallel_for(nlocal, f); - Kokkos::parallel_for(mbins, LAMMPS_LAMBDA (const int i) { sortAtomBin(i); }); + + Kokkos::parallel_for(mbins, + LAMMPS_LAMBDA (const int i) { + sortBin(bincount_, bins_, i); + }); DeviceType::fence(); } c_bins = bins; // bins won't change until the next bin_atoms @@ -258,40 +265,7 @@ void NBinSSAKokkos::binIDGhostsItem(const int &i, int &update) const // An implementation of heapsort without recursion template KOKKOS_INLINE_FUNCTION -void NBinSSAKokkos::sortAtomBin(const int &ibin) const -{ - int n = bincount(ibin); - int i = n/2; - int t; - - do { /* Loops until bin is sorted */ - if (i > 0) { /* First stage - Sorting the heap */ - i--; /* Save its index to i */ - t = bins(ibin, i); /* Save parent value to t */ - } else { /* Second stage - Extracting elements in-place */ - if ((--n) <= 0) return; /* When the heap is empty, we are done */ - t = bins(ibin, n); /* Save last value (it will be overwritten) */ - bins(ibin, n) = bins(ibin, 0); /* Save largest value at the end of the bin */ - } - int parent = i; /* We will start pushing down t from parent */ - int child = i*2 + 1; /* parent's left child */ - /* Sift operation - pushing the value of t down the heap */ - while (child < n) { - /* Choose the largest child */ - if ((child + 1 < n) && (bins(ibin, child + 1) > bins(ibin, child))) ++child; - if (bins(ibin, child) <= t) break; /* t's place is found */ - bins(ibin, parent) = bins(ibin, child); /* Move the largest child up */ - parent = child; /* Move parent pointer to this child */ - child = parent*2+1; /* Find the next child */ - } - bins(ibin, parent) = t; /* We save t in the heap */ - } while(1); -} - -// An implementation of heapsort without recursion -template -KOKKOS_INLINE_FUNCTION -void NBinSSAKokkos::sortGhostBin( +void NBinSSAKokkos::sortBin( typename AT::t_int_1d gbincount, typename AT::t_int_2d gbins, const int &ibin) @@ -305,7 +279,7 @@ void NBinSSAKokkos::sortGhostBin( i--; /* Save its index to i */ t = gbins(ibin, i); /* Save parent value to t */ } else { /* Second stage - Extracting elements in-place */ - if (--n <= 0) return; /* When the heap is empty, we are done */ + if ((--n) <= 0) return; /* When the heap is empty, we are done */ t = gbins(ibin, n); /* Save last value (it will be overwritten) */ gbins(ibin, n) = gbins(ibin, 0); /* Save largest value at the end of the bin */ } diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index ca1f81953f..cc98859913 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -88,11 +88,8 @@ class NBinSSAKokkos : public NBinStandard { KOKKOS_INLINE_FUNCTION void binIDGhostsItem(const int &i, int &update) const; - KOKKOS_INLINE_FUNCTION - void sortAtomBin(const int &ibin) const; - static KOKKOS_INLINE_FUNCTION - void sortGhostBin( + void sortBin( typename AT::t_int_1d gbincount, typename AT::t_int_2d gbins, const int &ibin); -- GitLab From 527a573026d14fc068f0e44e8b676d98cd1816d6 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 15:42:26 -0700 Subject: [PATCH 191/337] don't use device views to measure dimensions --- src/KOKKOS/nbin_ssa_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 1fcbbed601..6c9e3a3446 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -72,7 +72,7 @@ NBinSSAKokkos::NBinSSAKokkos(LAMMPS *lmp) : NBinStandard(lmp) template void NBinSSAKokkos::bin_atoms_setup(int nall) { - if (mbins > (int) k_bins.d_view.dimension_0()) { + if (mbins > (int) k_bins.h_view.dimension_0()) { k_bins = DAT::tdual_int_2d("NBinSSAKokkos::bins",mbins,atoms_per_bin); bins = k_bins.view(); @@ -82,7 +82,7 @@ void NBinSSAKokkos::bin_atoms_setup(int nall) ghosts_per_gbin = atom->nghost / 7; // estimate needed size - if (ghosts_per_gbin > (int) k_gbins.d_view.dimension_1()) { + if (ghosts_per_gbin > (int) k_gbins.h_view.dimension_1()) { k_gbins = DAT::tdual_int_2d("NBinSSAKokkos::gbins",8,ghosts_per_gbin); gbins = k_gbins.view(); } -- GitLab From b8c72c7bdb547c75c3fc4077353b8f15e4b7b240 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 15:51:09 -0700 Subject: [PATCH 192/337] don't query device variables from the host --- src/KOKKOS/npair_ssa_kokkos.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 7eea57d492..a9b59bfc96 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -83,12 +83,12 @@ void NPairSSAKokkos::copy_bin_info() k_gbincount = nbKK->k_gbincount; k_gbins = nbKK->k_gbins; - lbinxlo = nbKK->d_lbinxlo(); - lbinxhi = nbKK->d_lbinxhi(); - lbinylo = nbKK->d_lbinylo(); - lbinyhi = nbKK->d_lbinyhi(); - lbinzlo = nbKK->d_lbinzlo(); - lbinzhi = nbKK->d_lbinzhi(); + lbinxlo = nbKK->h_lbinxlo(); + lbinxhi = nbKK->h_lbinxhi(); + lbinylo = nbKK->h_lbinylo(); + lbinyhi = nbKK->h_lbinyhi(); + lbinzlo = nbKK->h_lbinzlo(); + lbinzhi = nbKK->h_lbinzhi(); } /* ---------------------------------------------------------------------- -- GitLab From d01f09dce237dabe50e22d78881380676db3451a Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 7 Mar 2017 15:23:17 -0500 Subject: [PATCH 193/337] Turn off use of OpenMP in MPIIO/dump_custom_mpiio.cpp if Kokkos is in use. The convert_string_omp() method breaks when Kokkos is also using OpenMP. --- src/MPIIO/dump_custom_mpiio.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp index 6e48bfa146..0b282b77ef 100644 --- a/src/MPIIO/dump_custom_mpiio.cpp +++ b/src/MPIIO/dump_custom_mpiio.cpp @@ -542,8 +542,8 @@ void DumpCustomMPIIO::write_string(int n, double *mybuf) #if defined(_OPENMP) int nthreads = omp_get_max_threads(); - if (nthreads > 1) - nsme = convert_string_omp(n,mybuf); + if ((nthreads > 1) && !(lmp->kokkos)) + nsme = convert_string_omp(n,mybuf); // not (yet) compatible with Kokkos else nsme = convert_string(n,mybuf); #else -- GitLab From fc23f9cfe897f383db0fa48ce28ea7a2dceb34e8 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 8 Mar 2017 13:07:52 -0700 Subject: [PATCH 194/337] Disable allocation of per-atom arrays in ev_setup for USER-DPD Kokkos styles --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 2 +- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 2 +- src/KOKKOS/pair_hybrid_kokkos.cpp | 2 +- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 2 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 99a364eb86..bd0f08efa6 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -161,7 +161,7 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); + if (eflag || vflag) ev_setup(eflag,vflag,0); else evflag = vflag_fdotr = 0; // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 962dcfd031..4b0748721c 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -127,7 +127,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); + if (eflag || vflag) ev_setup(eflag,vflag,0); else evflag = vflag_fdotr = 0; // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 337b56c6ce..629eee156a 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -77,7 +77,7 @@ void PairHybridKokkos::compute(int eflag, int vflag) if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; - if (eflag || vflag) ev_setup(eflag,vflag); + if (eflag || vflag) ev_setup(eflag,vflag,0); else evflag = vflag_fdotr = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 11dbfabf3a..4379cc4001 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -147,7 +147,7 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); + if (eflag || vflag) ev_setup(eflag,vflag,0); else evflag = vflag_fdotr = 0; // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 2a1ee2c0b1..cbb1096712 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -627,7 +627,7 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); + if (eflag || vflag) ev_setup(eflag,vflag,0); else evflag = vflag_fdotr = 0; if (eflag_atom) { -- GitLab From 35e1cf1d6e006b4c4508c9eb34caa8563a0418e3 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 8 Mar 2017 20:02:02 -0700 Subject: [PATCH 195/337] Fixing issue with ev_setup in pair_hybrid_kokkos --- src/KOKKOS/pair_hybrid_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 629eee156a..337b56c6ce 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -77,7 +77,7 @@ void PairHybridKokkos::compute(int eflag, int vflag) if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; - if (eflag || vflag) ev_setup(eflag,vflag,0); + if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; -- GitLab From 6f71275db30fcea912d9fb37fb13ab0608cc9d1b Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 9 Mar 2017 15:35:07 -0700 Subject: [PATCH 196/337] Add Kokkos version of atom_vec_hybrid_kokkos, without CUDA support --- src/KOKKOS/Install.sh | 2 + src/KOKKOS/atom_kokkos.cpp | 1 + src/KOKKOS/atom_kokkos.h | 1 + src/KOKKOS/atom_vec_hybrid_kokkos.cpp | 1191 +++++++++++++++++++++++++ src/KOKKOS/atom_vec_hybrid_kokkos.h | 161 ++++ 5 files changed, 1356 insertions(+) create mode 100644 src/KOKKOS/atom_vec_hybrid_kokkos.cpp create mode 100644 src/KOKKOS/atom_vec_hybrid_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 68bd8d2ea8..9c11e9321b 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -53,6 +53,8 @@ action atom_vec_dpd_kokkos.cpp atom_vec_dpd.cpp action atom_vec_dpd_kokkos.h atom_vec_dpd.h action atom_vec_full_kokkos.cpp atom_vec_full.cpp action atom_vec_full_kokkos.h atom_vec_full.h +action atom_vec_hybrid_kokkos.cpp +action atom_vec_hybrid_kokkos.h action atom_vec_kokkos.cpp action atom_vec_kokkos.h action atom_vec_molecular_kokkos.cpp atom_vec_molecular.cpp diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 97b76ba67c..31b33dbdc9 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -49,6 +49,7 @@ AtomKokkos::~AtomKokkos() memory->destroy_kokkos(k_radius, radius); memory->destroy_kokkos(k_rmass, rmass); memory->destroy_kokkos(k_omega, omega); + memory->destroy_kokkos(k_angmom, angmom); memory->destroy_kokkos(k_torque, torque); memory->destroy_kokkos(k_nspecial, nspecial); diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index cf454bcd0c..2245023189 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -34,6 +34,7 @@ class AtomKokkos : public Atom { DAT::tdual_float_1d k_radius; DAT::tdual_float_1d k_rmass; DAT::tdual_v_array k_omega; + DAT::tdual_v_array k_angmom; DAT::tdual_f_array k_torque; DAT::tdual_tagint_1d k_molecule; DAT::tdual_int_2d k_nspecial; diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp new file mode 100644 index 0000000000..0c9d261be5 --- /dev/null +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -0,0 +1,1191 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "atom_vec_kokkos.h" +#include "atom_vec_hybrid_kokkos.h" +#include "atom_kokkos.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecHybridKokkos::AtomVecHybridKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) {} + +/* ---------------------------------------------------------------------- */ + +AtomVecHybridKokkos::~AtomVecHybridKokkos() +{ + for (int k = 0; k < nstyles; k++) delete styles[k]; + delete [] styles; + for (int k = 0; k < nstyles; k++) delete [] keywords[k]; + delete [] keywords; +} + +/* ---------------------------------------------------------------------- + process sub-style args +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::process_args(int narg, char **arg) +{ + // build list of all known atom styles + + build_styles(); + + // allocate list of sub-styles as big as possibly needed if no extra args + + styles = new AtomVec*[narg]; + keywords = new char*[narg]; + + // allocate each sub-style + // call process_args() with set of args that are not atom style names + // use known_style() to determine which args these are + + int i,jarg,dummy; + + int iarg = 0; + nstyles = 0; + while (iarg < narg) { + if (strcmp(arg[iarg],"hybrid") == 0) + error->all(FLERR,"Atom style hybrid cannot have hybrid as an argument"); + for (i = 0; i < nstyles; i++) + if (strcmp(arg[iarg],keywords[i]) == 0) + error->all(FLERR,"Atom style hybrid cannot use same atom style twice"); + styles[nstyles] = atom->new_avec(arg[iarg],1,dummy); + keywords[nstyles] = new char[strlen(arg[iarg])+1]; + strcpy(keywords[nstyles],arg[iarg]); + jarg = iarg + 1; + while (jarg < narg && !known_style(arg[jarg])) jarg++; + styles[nstyles]->process_args(jarg-iarg-1,&arg[iarg+1]); + iarg = jarg; + nstyles++; + } + + // free allstyles created by build_styles() + + for (int i = 0; i < nallstyles; i++) delete [] allstyles[i]; + delete [] allstyles; + + // hybrid settings are MAX or MIN of sub-style settings + // hybrid sizes are minimal values plus extra values for each sub-style + + molecular = 0; + comm_x_only = comm_f_only = 1; + + size_forward = 3; + size_reverse = 3; + size_border = 6; + size_data_atom = 5; + size_data_vel = 4; + xcol_data = 3; + + for (int k = 0; k < nstyles; k++) { + if ((styles[k]->molecular == 1 && molecular == 2) || + (styles[k]->molecular == 2 && molecular == 1)) + error->all(FLERR,"Cannot mix molecular and molecule template " + "atom styles"); + molecular = MAX(molecular,styles[k]->molecular); + + bonds_allow = MAX(bonds_allow,styles[k]->bonds_allow); + angles_allow = MAX(angles_allow,styles[k]->angles_allow); + dihedrals_allow = MAX(dihedrals_allow,styles[k]->dihedrals_allow); + impropers_allow = MAX(impropers_allow,styles[k]->impropers_allow); + mass_type = MAX(mass_type,styles[k]->mass_type); + dipole_type = MAX(dipole_type,styles[k]->dipole_type); + forceclearflag = MAX(forceclearflag,styles[k]->forceclearflag); + + if (styles[k]->molecular == 2) onemols = styles[k]->onemols; + + comm_x_only = MIN(comm_x_only,styles[k]->comm_x_only); + comm_f_only = MIN(comm_f_only,styles[k]->comm_f_only); + size_forward += styles[k]->size_forward - 3; + size_reverse += styles[k]->size_reverse - 3; + size_border += styles[k]->size_border - 6; + size_data_atom += styles[k]->size_data_atom - 5; + size_data_vel += styles[k]->size_data_vel - 4; + } + + size_velocity = 3; + if (atom->omega_flag) size_velocity += 3; + if (atom->angmom_flag) size_velocity += 3; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::init() +{ + AtomVec::init(); + for (int k = 0; k < nstyles; k++) styles[k]->init(); + +#ifdef KOKKOS_HAVE_CUDA + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support CUDA"); +#endif +} + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by a chunk + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::grow(int n) +{ + if (n == 0) grow_nmax(); + else nmax = n; + atom->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + // sub-styles perform all reallocation + // turn off nextra_grow so hybrid can do that once below + + int tmp = atom->nextra_grow; + atom->nextra_grow = 0; + for (int k = 0; k < nstyles; k++) styles[k]->grow(nmax); + atom->nextra_grow = tmp; + + // insure hybrid local ptrs and sub-style ptrs are up to date + // for sub-styles, do this in case + // multiple sub-style reallocs of same array occurred + + grow_reset(); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::grow_reset() +{ + tag = atomKK->tag; + d_tag = atomKK->k_tag.d_view; + h_tag = atomKK->k_tag.h_view; + + type = atomKK->type; + d_type = atomKK->k_type.d_view; + h_type = atomKK->k_type.h_view; + + mask = atomKK->mask; + d_mask = atomKK->k_mask.d_view; + h_mask = atomKK->k_mask.h_view; + + image = atomKK->image; + d_image = atomKK->k_image.d_view; + h_image = atomKK->k_image.h_view; + + x = atomKK->x; + d_x = atomKK->k_x.d_view; + h_x = atomKK->k_x.h_view; + + v = atomKK->v; + d_v = atomKK->k_v.d_view; + h_v = atomKK->k_v.h_view; + + f = atomKK->f; + d_f = atomKK->k_f.d_view; + h_f = atomKK->k_f.h_view; + + v = atomKK->v; + d_v = atomKK->k_v.d_view; + h_v = atomKK->k_v.h_view; + + omega = atomKK->omega; + d_omega = atomKK->k_omega.d_view; + h_omega = atomKK->k_omega.h_view; + + angmom = atomKK->angmom; + d_angmom = atomKK->k_angmom.d_view; + h_angmom = atomKK->k_angmom.h_view; + + for (int k = 0; k < nstyles; k++) styles[k]->grow_reset(); +} + +/* ---------------------------------------------------------------------- + copy atom I info to atom J for all sub-styles +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::copy(int i, int j, int delflag) +{ + int tmp = atom->nextra_grow; + atom->nextra_grow = 0; + for (int k = 0; k < nstyles; k++) styles[k]->copy(i,j,delflag); + atom->nextra_grow = tmp; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::clear_bonus() +{ + for (int k = 0; k < nstyles; k++) styles[k]->clear_bonus(); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::force_clear(int n, size_t nbytes) +{ + for (int k = 0; k < nstyles; k++) + if (styles[k]->forceclearflag) styles[k]->force_clear(n,nbytes); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, + const int & iswap, + const DAT::tdual_xfloat_2d &buf, + const int &pbc_flag, const int pbc[]) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} +void AtomVecHybridKokkos::unpack_comm_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} +int AtomVecHybridKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, + const int & iswap, const int nfirst, + const int &pbc_flag, const int pbc[]) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} +int AtomVecHybridKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, + DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} +void AtomVecHybridKokkos::unpack_border_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf, + ExecutionSpace space) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} +int AtomVecHybridKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space, int dim, + X_FLOAT lo, X_FLOAT hi) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} +int AtomVecHybridKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, + int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, + ExecutionSpace space) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + } + } + + // pack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_comm_hybrid(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_comm_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + double dx,dy,dz,dvx,dvy,dvz; + int omega_flag = atom->omega_flag; + int angmom_flag = atom->angmom_flag; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + if (omega_flag) { + buf[m++] = h_omega(j,0); + buf[m++] = h_omega(j,1); + buf[m++] = h_omega(j,2); + } + if (angmom_flag) { + buf[m++] = h_angmom(j,0); + buf[m++] = h_angmom(j,1); + buf[m++] = h_angmom(j,2); + } + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + if (omega_flag) { + buf[m++] = h_omega(j,0); + buf[m++] = h_omega(j,1); + buf[m++] = h_omega(j,2); + } + if (angmom_flag) { + buf[m++] = h_angmom(j,0); + buf[m++] = h_angmom(j,1); + buf[m++] = h_angmom(j,2); + } + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + if (h_mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + if (omega_flag) { + buf[m++] = h_omega(j,0); + buf[m++] = h_omega(j,1); + buf[m++] = h_omega(j,2); + } + if (angmom_flag) { + buf[m++] = h_angmom(j,0); + buf[m++] = h_angmom(j,1); + buf[m++] = h_angmom(j,2); + } + } + } + } + + // pack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_comm_hybrid(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::unpack_comm(int n, int first, double *buf) +{ + int i,k,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + } + + // unpack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->unpack_comm_hybrid(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::unpack_comm_vel(int n, int first, double *buf) +{ + int i,k,m,last; + int omega_flag = atom->omega_flag; + int angmom_flag = atom->angmom_flag; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + if (omega_flag) { + h_omega(i,0) = buf[m++]; + h_omega(i,1) = buf[m++]; + h_omega(i,2) = buf[m++]; + } + if (angmom_flag) { + h_angmom(i,0) = buf[m++]; + h_angmom(i,1) = buf[m++]; + h_angmom(i,2) = buf[m++]; + } + } + + // unpack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->unpack_comm_hybrid(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_reverse(int n, int first, double *buf) +{ + int i,k,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = h_f(i,0); + buf[m++] = h_f(i,1); + buf[m++] = h_f(i,2); + } + + // pack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_reverse_hybrid(n,first,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::unpack_reverse(int n, int *list, double *buf) +{ + int i,j,k,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + h_f(j,0) += buf[m++]; + h_f(j,1) += buf[m++]; + h_f(j,2) += buf[m++]; + } + + // unpack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->unpack_reverse_hybrid(n,list,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag[j]).d; + buf[m++] = ubuf(h_type[j]).d; + buf[m++] = ubuf(h_mask[j]).d; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag[j]).d; + buf[m++] = ubuf(h_type[j]).d; + buf[m++] = ubuf(h_mask[j]).d; + } + } + + // pack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_border_hybrid(n,list,&buf[m]); + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + double dx,dy,dz,dvx,dvy,dvz; + int omega_flag = atom->omega_flag; + int angmom_flag = atom->angmom_flag; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag[j]).d; + buf[m++] = ubuf(h_type[j]).d; + buf[m++] = ubuf(h_mask[j]).d; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + if (omega_flag) { + buf[m++] = h_omega(j,0); + buf[m++] = h_omega(j,1); + buf[m++] = h_omega(j,2); + } + if (angmom_flag) { + buf[m++] = h_angmom(j,0); + buf[m++] = h_angmom(j,1); + buf[m++] = h_angmom(j,2); + } + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag[j]).d; + buf[m++] = ubuf(h_type[j]).d; + buf[m++] = ubuf(h_mask[j]).d; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + if (omega_flag) { + buf[m++] = h_omega(j,0); + buf[m++] = h_omega(j,1); + buf[m++] = h_omega(j,2); + } + if (angmom_flag) { + buf[m++] = h_angmom(j,0); + buf[m++] = h_angmom(j,1); + buf[m++] = h_angmom(j,2); + } + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag[j]).d; + buf[m++] = ubuf(h_type[j]).d; + buf[m++] = ubuf(h_mask[j]).d; + if (h_mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + if (omega_flag) { + buf[m++] = h_omega(j,0); + buf[m++] = h_omega(j,1); + buf[m++] = h_omega(j,2); + } + if (angmom_flag) { + buf[m++] = h_angmom(j,0); + buf[m++] = h_angmom(j,1); + buf[m++] = h_angmom(j,2); + } + } + } + } + + // pack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_border_hybrid(n,list,&buf[m]); + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::unpack_border(int n, int first, double *buf) +{ + int i,k,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag[i] = (tagint) ubuf(buf[m++]).i; + h_type[i] = (int) ubuf(buf[m++]).i; + h_mask[i] = (int) ubuf(buf[m++]).i; + } + + // unpack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->unpack_border_hybrid(n,first,&buf[m]); + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::unpack_border_vel(int n, int first, double *buf) +{ + int i,k,m,last; + int omega_flag = atom->omega_flag; + int angmom_flag = atom->angmom_flag; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag[i] = (tagint) ubuf(buf[m++]).i; + h_type[i] = (int) ubuf(buf[m++]).i; + h_mask[i] = (int) ubuf(buf[m++]).i; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + if (omega_flag) { + h_omega(i,0) = buf[m++]; + h_omega(i,1) = buf[m++]; + h_omega(i,2) = buf[m++]; + } + if (angmom_flag) { + h_angmom(i,0) = buf[m++]; + h_angmom(i,1) = buf[m++]; + h_angmom(i,2) = buf[m++]; + } + } + + // unpack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->unpack_border_hybrid(n,first,&buf[m]); + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- + pack data for atom I for sending to another proc + pack each sub-style one after the other +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_exchange(int i, double *buf) +{ + int k,m; + + int tmp = atom->nextra_grow; + atom->nextra_grow = 0; + + m = 0; + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_exchange(i,&buf[m]); + + atom->nextra_grow = tmp; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for single atom received from another proc + unpack each sub-style one after the other + grow() occurs here so arrays for all sub-styles are grown +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::unpack_exchange(double *buf) +{ + int k,m; + + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + int tmp = atom->nextra_grow; + atom->nextra_grow = 0; + + m = 0; + for (k = 0; k < nstyles; k++) { + m += styles[k]->unpack_exchange(&buf[m]); + atom->nlocal--; + } + + atom->nextra_grow = tmp; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::size_restart() +{ + int tmp = atom->nextra_restart; + atom->nextra_restart = 0; + + int n = 0; + for (int k = 0; k < nstyles; k++) + n += styles[k]->size_restart(); + + atom->nextra_restart = tmp; + + int nlocal = atom->nlocal; + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (int i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + pack each sub-style one after the other +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_restart(int i, double *buf) +{ + int tmp = atom->nextra_restart; + atom->nextra_restart = 0; + + int m = 0; + for (int k = 0; k < nstyles; k++) + m += styles[k]->pack_restart(i,&buf[m]); + + atom->nextra_restart = tmp; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities + unpack each sub-style one after the other + grow() occurs here so arrays for all sub-styles are grown +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + + int tmp = atom->nextra_store; + atom->nextra_store = 0; + + int m = 0; + for (int k = 0; k < nstyles; k++) { + m += styles[k]->unpack_restart(&buf[m]); + atom->nlocal--; + } + atom->nextra_store = tmp; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (buf[0]) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + create each sub-style one after the other + grow() occurs here so arrays for all sub-styles are grown +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::create_atom(int itype, double *coord) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + for (int k = 0; k < nstyles; k++) { + styles[k]->create_atom(itype,coord); + atom->nlocal--; + } + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + grow() occurs here so arrays for all sub-styles are grown +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + h_tag[nlocal] = ATOTAGINT(values[0]); + h_type[nlocal] = atoi(values[1]); + if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom h_type in Atoms section of data file"); + + h_x(nlocal,0) = coord[0]; + h_x(nlocal,1) = coord[1]; + h_x(nlocal,2) = coord[2]; + + h_image[nlocal] = imagetmp; + h_mask[nlocal] = 1; + + h_v(nlocal,0) = 0.0; + h_v(nlocal,1) = 0.0; + h_v(nlocal,2) = 0.0; + if (atom->omega_flag) { + h_omega(nlocal,0) = 0.0; + h_omega(nlocal,1) = 0.0; + h_omega(nlocal,2) = 0.0; + } + if (atom->angmom_flag) { + h_angmom(nlocal,0) = 0.0; + h_angmom(nlocal,1) = 0.0; + h_angmom(nlocal,2) = 0.0; + } + + // each sub-style parses sub-style specific values + + int m = 5; + for (int k = 0; k < nstyles; k++) + m += styles[k]->data_atom_hybrid(nlocal,&values[m]); + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Velocities section of data file +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::data_vel(int m, char **values) +{ + h_v(m,0) = atof(values[0]); + h_v(m,1) = atof(values[1]); + h_v(m,2) = atof(values[2]); + + // each sub-style parses sub-style specific values + + int n = 3; + for (int k = 0; k < nstyles; k++) + n += styles[k]->data_vel_hybrid(m,&values[n]); +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::pack_data(double **buf) +{ + int k,m; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(h_tag[i]).d; + buf[i][1] = ubuf(h_type[i]).d; + buf[i][2] = h_x(i,0); + buf[i][3] = h_x(i,1); + buf[i][4] = h_x(i,2); + + m = 5; + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_data_hybrid(i,&buf[i][m]); + + buf[i][m] = ubuf((h_image[i] & IMGMASK) - IMGMAX).d; + buf[i][m+1] = ubuf((h_image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; + buf[i][m+2] = ubuf((h_image[i] >> IMG2BITS) - IMGMAX).d; + } +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 h_image flags +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::write_data(FILE *fp, int n, double **buf) +{ + int k,m; + + for (int i = 0; i < n; i++) { + fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4]); + + m = 5; + for (k = 0; k < nstyles; k++) + m += styles[k]->write_data_hybrid(fp,&buf[i][m]); + + fprintf(fp," %d %d %d\n", + (int) ubuf(buf[i][m]).i,(int) ubuf(buf[i][m+1]).i, + (int) ubuf(buf[i][m+2]).i); + } +} + +/* ---------------------------------------------------------------------- + pack velocity info for data file +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::pack_vel(double **buf) +{ + int k,m; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(h_tag[i]).d; + buf[i][1] = h_v(i,0); + buf[i][2] = h_v(i,1); + buf[i][3] = h_v(i,2); + + m = 4; + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_vel_hybrid(i,&buf[i][m]); + } +} + +/* ---------------------------------------------------------------------- + write velocity info to data file +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::write_vel(FILE *fp, int n, double **buf) +{ + int k,m; + + for (int i = 0; i < n; i++) { + fprintf(fp,TAGINT_FORMAT " %g %g %g", + (tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3]); + + m = 4; + for (k = 0; k < nstyles; k++) + m += styles[k]->write_vel_hybrid(fp,&buf[i][m]); + + fprintf(fp,"\n"); + } +} + +/* ---------------------------------------------------------------------- + assign an index to named atom property and return index + returned value encodes which sub-style and index returned by sub-style + return -1 if name is unknown to any sub-styles +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::property_atom(char *name) +{ + for (int k = 0; k < nstyles; k++) { + int index = styles[k]->property_atom(name); + if (index >= 0) return index*nstyles + k; + } + return -1; +} + +/* ---------------------------------------------------------------------- + pack per-atom data into buf for ComputePropertyAtom + index maps to data specific to this atom style +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::pack_property_atom(int multiindex, double *buf, + int nvalues, int groupbit) +{ + int k = multiindex % nstyles; + int index = multiindex/nstyles; + styles[k]->pack_property_atom(index,buf,nvalues,groupbit); +} + +/* ---------------------------------------------------------------------- + allstyles = list of all atom styles in this LAMMPS executable +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::build_styles() +{ + nallstyles = 0; +#define ATOM_CLASS +#define AtomStyle(key,Class) nallstyles++; +#include "style_atom.h" +#undef AtomStyle +#undef ATOM_CLASS + + allstyles = new char*[nallstyles]; + + int n; + nallstyles = 0; +#define ATOM_CLASS +#define AtomStyle(key,Class) \ + n = strlen(#key) + 1; \ + allstyles[nallstyles] = new char[n]; \ + strcpy(allstyles[nallstyles],#key); \ + nallstyles++; +#include "style_atom.h" +#undef AtomStyle +#undef ATOM_CLASS +} + +/* ---------------------------------------------------------------------- + allstyles = list of all known atom styles +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::known_style(char *str) +{ + for (int i = 0; i < nallstyles; i++) + if (strcmp(str,allstyles[i]) == 0) return 1; + return 0; +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecHybridKokkos::memory_usage() +{ + bigint bytes = 0; + for (int k = 0; k < nstyles; k++) bytes += styles[k]->memory_usage(); + return bytes; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::sync(ExecutionSpace space, unsigned int h_mask) +{ + for (int k = 0; k < nstyles; k++) ((AtomVecKokkos*) styles[k])->sync(space,h_mask); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int h_mask) +{ + for (int k = 0; k < nstyles; k++) ((AtomVecKokkos*) styles[k])->sync_overlapping_device(space,h_mask); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::modified(ExecutionSpace space, unsigned int h_mask) +{ + for (int k = 0; k < nstyles; k++) ((AtomVecKokkos*) styles[k])->modified(space,h_mask); +} diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h new file mode 100644 index 0000000000..802314bfa6 --- /dev/null +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -0,0 +1,161 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(hybrid/kk,AtomVecHybridKokkos) + +#else + +#ifndef LMP_ATOM_VEC_HYBRID_KOKKOS_H +#define LMP_ATOM_VEC_HYBRID_KOKKOS_H + +#include +#include "atom_vec.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +class AtomVecHybridKokkos : public AtomVecKokkos { + public: + int nstyles; + class AtomVec **styles; + char **keywords; + + AtomVecHybridKokkos(class LAMMPS *); + ~AtomVecHybridKokkos(); + void process_args(int, char **); + void init(); + void grow(int); + void grow_reset(); + void copy(int, int, int); + void clear_bonus(); + void force_clear(int, size_t); + int pack_comm(int, int *, double *, int, int *); + int pack_comm_vel(int, int *, double *, int, int *); + void unpack_comm(int, int, double *); + void unpack_comm_vel(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + int pack_border(int, int *, double *, int, int *); + int pack_border_vel(int, int *, double *, int, int *); + void unpack_border(int, int, double *); + void unpack_border_vel(int, int, double *); + int pack_exchange(int, double *); + int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + void data_atom(double *, imageint, char **); + int data_atom_hybrid(int, char **) {return 0;} + void data_vel(int, char **); + void pack_data(double **); + void write_data(FILE *, int, double **); + void pack_vel(double **); + void write_vel(FILE *, int, double **); + int property_atom(char *); + void pack_property_atom(int, double *, int, int); + bigint memory_usage(); + + int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, + const int & iswap, + const DAT::tdual_xfloat_2d &buf, + const int &pbc_flag, const int pbc[]); + void unpack_comm_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf); + int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, + const int & iswap, const int nfirst, + const int &pbc_flag, const int pbc[]); + int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, + DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space); + void unpack_border_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf, + ExecutionSpace space); + int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space, int dim, + X_FLOAT lo, X_FLOAT hi); + int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, + int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, + ExecutionSpace space); + + void sync(ExecutionSpace space, unsigned int mask); + void modified(ExecutionSpace space, unsigned int mask); + void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + + private: + tagint *tag; + int *type,*mask; + imageint *image; + double **x,**v,**f; + double **omega,**angmom; + + DAT::t_tagint_1d d_tag; + DAT::t_int_1d d_type, d_mask; + HAT::t_tagint_1d h_tag; + HAT::t_int_1d h_type, h_mask; + + DAT::t_imageint_1d d_image; + HAT::t_imageint_1d h_image; + + DAT::t_x_array d_x; + DAT::t_v_array d_v; + DAT::t_f_array d_f; + HAT::t_x_array h_x; + HAT::t_v_array h_v; + HAT::t_f_array h_f; + + DAT::t_v_array d_omega, d_angmom; + HAT::t_v_array h_omega, h_angmom; + + DAT::tdual_int_1d k_count; + + int nallstyles; + char **allstyles; + + void build_styles(); + int known_style(char *); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Atom style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Atom style hybrid cannot use same atom style twice + +Self-explanatory. + +E: Cannot mix molecular and molecule template atom styles + +Self-explanatory. + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ -- GitLab From d6f6c6faf1ecd6b25b1297b2f546632f3864fa45 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 12 Mar 2017 16:05:28 -0400 Subject: [PATCH 197/337] USER-DPD: Make newton-off warning in pair_dpd_fdt* be more selective. If using fix_shardlow, the pair_dpd_fdt* styles are okay with newton off, because the stocastic forces are thus only done in fix_shardlow. --- src/USER-DPD/pair_dpd_fdt.cpp | 11 +++++------ src/USER-DPD/pair_dpd_fdt_energy.cpp | 11 +++++------ 2 files changed, 10 insertions(+), 12 deletions(-) diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index 90aa4f1eaf..987755db8a 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -316,18 +316,17 @@ void PairDPDfdt::init_style() if (comm->ghost_velocity == 0) error->all(FLERR,"Pair dpd/fdt requires ghost atoms store velocity"); - // if newton off, forces between atoms ij will be double computed - // using different random numbers - - if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, - "Pair dpd/fdt requires newton pair on"); - splitFDT_flag = false; int irequest = neighbor->request(this,instance_me); for (int i = 0; i < modify->nfix; i++) if (strncmp(modify->fix[i]->style,"shardlow", 8) == 0){ splitFDT_flag = true; } + + // if newton off, forces between atoms ij will be double computed + // using different random numbers if splitFDT_flag is false + if (!splitFDT_flag && (force->newton_pair == 0) && (comm->me == 0)) error->warning(FLERR, + "Pair dpd/fdt requires newton pair on if not also using fix shardlow"); } /* ---------------------------------------------------------------------- diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index ad6310a283..bf86f95b5f 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -405,12 +405,6 @@ void PairDPDfdtEnergy::init_style() if (comm->ghost_velocity == 0) error->all(FLERR,"Pair dpd/fdt/energy requires ghost atoms store velocity"); - // if newton off, forces between atoms ij will be double computed - // using different random numbers - - if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, - "Pair dpd/fdt/energy requires newton pair on"); - splitFDT_flag = false; int irequest = neighbor->request(this,instance_me); for (int i = 0; i < modify->nfix; i++) @@ -418,6 +412,11 @@ void PairDPDfdtEnergy::init_style() splitFDT_flag = true; } + // if newton off, forces between atoms ij will be double computed + // using different random numbers if splitFDT_flag is false + if (!splitFDT_flag && (force->newton_pair == 0) && (comm->me == 0)) error->warning(FLERR, + "Pair dpd/fdt/energy requires newton pair on if not also using fix shardlow"); + bool eos_flag = false; for (int i = 0; i < modify->nfix; i++) if (strncmp(modify->fix[i]->style,"eos",3) == 0) eos_flag = true; -- GitLab From e908b8dbea0284460ea070cd98862dc4abd5d4c1 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 12 Mar 2017 16:20:09 -0400 Subject: [PATCH 198/337] USER-DPD Kokkos: correct some error messages --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 4 ++-- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index bd0f08efa6..1c63b9af95 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -104,7 +104,7 @@ void PairDPDfdtEnergyKokkos::init_style() neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; } else { - error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk"); } #ifdef DPD_USE_RAN_MARS @@ -139,7 +139,7 @@ void PairDPDfdtEnergyKokkos::init_style() neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; } else { - error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk"); } #ifdef DPD_USE_RAN_MARS diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 4b0748721c..e22a4bff22 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -112,7 +112,7 @@ void PairExp6rxKokkos::init_style() neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; } else { - error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + error->all(FLERR,"Cannot use chosen neighbor list style with exp6/rx/kk"); } } @@ -1242,4 +1242,4 @@ template class PairExp6rxKokkos; #ifdef KOKKOS_HAVE_CUDA template class PairExp6rxKokkos; #endif -} \ No newline at end of file +} -- GitLab From b1b377cb594738d35b31ba33ea2d125e78483ee3 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 12 Mar 2017 17:48:51 -0400 Subject: [PATCH 199/337] USER-DPD: fix_shardlow's neighbor request needs "newton on" override. Even if other stuff is doing newton off, SSA must have it turned on. --- src/USER-DPD/fix_shardlow.cpp | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 5132d937ea..2b7ef9314b 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -132,10 +132,11 @@ int FixShardlow::setmask() void FixShardlow::init() { int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->fix = 1; - neighbor->requests[irequest]->ghost= 1; - neighbor->requests[irequest]->ssa = 1; + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->fix = 1; + neighbor->requests[irequest]->ghost = 1; + neighbor->requests[irequest]->ssa = 1; + neighbor->requests[irequest]->newton = 1; // SSA requires newton on } /* ---------------------------------------------------------------------- */ -- GitLab From d5eceebf3283cd460a4230672c582b952bef36f0 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 13 Mar 2017 01:56:00 -0400 Subject: [PATCH 200/337] USER-DPD Kokkos: add support for full neighbor lists. Note: "newton on" still required if using non-kokkos pair styles or fixes. Non-kokkos pairs/fixes don't expect their half lists with newton off, which happens if newton is turned off globally by kokkos via commandline. Note2: Regardless, fix_shardlow* will still use half lists and newton on. --- src/KOKKOS/fix_rx_kokkos.cpp | 9 +++-- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 44 +++++++++++++++++++---- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 16 ++++++--- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 27 +++++++++++--- src/KOKKOS/pair_table_rx_kokkos.cpp | 16 +++++++++ 5 files changed, 96 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 08a20ac9a7..ac81e5c2a7 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -1450,6 +1450,11 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF computeLocalTemperature<_wtflag, _localTempFlag, true , HALFTHREAD> (); \ else \ computeLocalTemperature<_wtflag, _localTempFlag, false, HALFTHREAD> (); \ + else if (neighflag == FULL) \ + if (newton_pair) \ + computeLocalTemperature<_wtflag, _localTempFlag, true , FULL> (); \ + else \ + computeLocalTemperature<_wtflag, _localTempFlag, false, FULL> (); \ } // Are there is no other options than wtFlag = (0)LUCY and localTempFlag = NONE : HARMONIC? @@ -1934,12 +1939,12 @@ void FixRxKokkos::operator()(Tag_FixRxKokkos_firstPairOperator::compute(int eflag_in, int vflag_in) if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } else { if (neighflag == HALF) { @@ -251,6 +259,14 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } } @@ -291,6 +307,14 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } else { if (neighflag == HALF) { @@ -309,6 +333,14 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } @@ -405,7 +437,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp fx_i += delx*fpair; fy_i += dely*fpair; fz_i += delz*fpair; - if (NEWTON_PAIR || j < nlocal) { + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { a_f(j,0) -= delx*fpair; a_f(j,1) -= dely*fpair; a_f(j,2) -= delz*fpair; @@ -418,7 +450,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp evdwl = 0.5*a0_ij*cut_ij * wd; evdwl *= factor_dpd; if (EVFLAG) - ev.evdwl += ((NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); @@ -522,7 +554,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo fx_i += delx*fpair; fy_i += dely*fpair; fz_i += delz*fpair; - if (NEWTON_PAIR || j < nlocal) { + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { a_f(j,0) -= delx*fpair; a_f(j,1) -= dely*fpair; a_f(j,2) -= delz*fpair; @@ -548,7 +580,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo uTmp *= 0.5; a_duMech[i] += uTmp; - if (NEWTON_PAIR || j < nlocal) { + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { a_duMech[j] += uTmp; } @@ -562,7 +594,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo uTmp += randPair; a_duCond[i] += uTmp; - if (NEWTON_PAIR || j < nlocal) { + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { a_duCond[j] -= uTmp; } @@ -573,7 +605,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo evdwl = 0.5*a0_ij*cut_ij * wd; evdwl *= factor_dpd; if (EVFLAG) - ev.evdwl += ((NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index e22a4bff22..abc158d72c 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -221,6 +221,14 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } k_error_flag.template modify(); @@ -509,7 +517,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxComputetemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 4379cc4001..ef30fdc6f6 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -216,6 +216,14 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); @@ -378,7 +386,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXCompute @@ -491,6 +499,17 @@ void PairMultiLucyRXKokkos::computeLocalDensity() Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else if (neighflag == FULL) { + if (newton_pair) + if (one_type) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + if (one_type) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } atomKK->modified(execution_space,DPDRHO_MASK); @@ -548,7 +567,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; const double factor = factor_type11*(1.0 + 1.5*r_over_rcut)*tmpFactor4; rho_i_contrib += factor; - if (NEWTON_PAIR || j < nlocal) + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) a_rho[j] += factor; } } else if (rsq < d_cutsq(itype,jtype)) { @@ -557,7 +576,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; rho_i_contrib += factor; - if (NEWTON_PAIR || j < nlocal) + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) a_rho[j] += factor; } } diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index cbb1096712..e3d416f293 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -693,6 +693,14 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else if (neighflag == FULL) { + compute_all_items( + newton_pair, ev, nlocal, + l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); } } else { if (neighflag == HALFTHREAD) { @@ -711,6 +719,14 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else if (neighflag == FULL) { + compute_all_items( + newton_pair, ev, nlocal, + l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); } } -- GitLab From 4b4bc7dc3bd11d52e6ad49e99749f80405d7dbbb Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 13 Mar 2017 03:03:27 -0400 Subject: [PATCH 201/337] USER-DPD: specialize PairTableRXKokkos's compute_all_items() on NEWTON_PAIR No noticable performance change, but it does eliminate a deep conditional. --- src/KOKKOS/pair_table_rx_kokkos.cpp | 110 +++++++++++++++++----------- 1 file changed, 69 insertions(+), 41 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index e3d416f293..e93ea53fa4 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -514,9 +514,8 @@ compute_item( return ev; } -template +template static void compute_all_items( - int newton_pair, EV_FLOAT& ev, int nlocal, int inum, @@ -560,42 +559,23 @@ static void compute_all_items( if (eflag || vflag) { Kokkos::parallel_reduce(inum, LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) { - if (newton_pair) { - energy_virial += - compute_item( - i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, - mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, - special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, eflag, eflag_atom, - vflag, vflag_global, vflag_atom, v_vatom, v_eatom); - } else { energy_virial += - compute_item( + compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, v_vatom, v_eatom); - } }, ev); } else { Kokkos::parallel_for(inum, LAMMPS_LAMBDA(int i) { - if (newton_pair) { - compute_item( - i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, - mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, - special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, eflag, eflag_atom, - vflag, vflag_global, vflag_atom, v_vatom, v_eatom); - } else { - compute_item( + compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, v_vatom, v_eatom); - } }); } } @@ -678,55 +658,103 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) EV_FLOAT ev; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { if (neighflag == HALFTHREAD) { - compute_all_items( - newton_pair, ev, nlocal, - l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + if (newton_pair) { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } } else if (neighflag == HALF) { - compute_all_items( - newton_pair, ev, nlocal, - l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + if (newton_pair) { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } } else if (neighflag == FULL) { - compute_all_items( - newton_pair, ev, nlocal, - l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + if (newton_pair) { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } } } else { if (neighflag == HALFTHREAD) { - compute_all_items( - newton_pair, ev, nlocal, - l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + if (newton_pair) { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } } else if (neighflag == HALF) { - compute_all_items( - newton_pair, ev, nlocal, - l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + if (newton_pair) { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } } else if (neighflag == FULL) { - compute_all_items( - newton_pair, ev, nlocal, - l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + if (newton_pair) { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } } } -- GitLab From d2cbfef13bac634b99459f3f4f78465ed03e712d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 13 Mar 2017 09:01:35 -0600 Subject: [PATCH 202/337] Add CUDA support to atom_vec_hybrid_kokkos --- src/KOKKOS/atom_vec_hybrid_kokkos.cpp | 37 +++++++++++++++++++++++---- src/KOKKOS/atom_vec_hybrid_kokkos.h | 2 +- 2 files changed, 33 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index 0c9d261be5..e5e361e70a 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -13,7 +13,6 @@ #include #include -#include "atom_vec_kokkos.h" #include "atom_vec_hybrid_kokkos.h" #include "atom_kokkos.h" #include "domain.h" @@ -21,6 +20,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "atom_masks.h" using namespace LAMMPS_NS; @@ -132,10 +132,6 @@ void AtomVecHybridKokkos::init() { AtomVec::init(); for (int k = 0; k < nstyles; k++) styles[k]->init(); - -#ifdef KOKKOS_HAVE_CUDA - error->all(FLERR,"AtomVecHybridKokkos doesn't yet support CUDA"); -#endif } /* ---------------------------------------------------------------------- @@ -303,6 +299,8 @@ int AtomVecHybridKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int int AtomVecHybridKokkos::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { + sync(Host,X_MASK); + int i,j,k,m; double dx,dy,dz; @@ -345,6 +343,8 @@ int AtomVecHybridKokkos::pack_comm(int n, int *list, double *buf, int AtomVecHybridKokkos::pack_comm_vel(int n, int *list, double *buf, int pbc_flag, int *pbc) { + sync(Host,X_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); + int i,j,k,m; double dx,dy,dz,dvx,dvy,dvz; int omega_flag = atom->omega_flag; @@ -455,6 +455,8 @@ void AtomVecHybridKokkos::unpack_comm(int n, int first, double *buf) h_x(i,2) = buf[m++]; } + modified(Host,X_MASK); + // unpack sub-style contributions as contiguous chunks for (k = 0; k < nstyles; k++) @@ -490,6 +492,8 @@ void AtomVecHybridKokkos::unpack_comm_vel(int n, int first, double *buf) } } + modified(Host,X_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); + // unpack sub-style contributions as contiguous chunks for (k = 0; k < nstyles; k++) @@ -500,6 +504,8 @@ void AtomVecHybridKokkos::unpack_comm_vel(int n, int first, double *buf) int AtomVecHybridKokkos::pack_reverse(int n, int first, double *buf) { + sync(Host,F_MASK); + int i,k,m,last; m = 0; @@ -532,6 +538,8 @@ void AtomVecHybridKokkos::unpack_reverse(int n, int *list, double *buf) h_f(j,2) += buf[m++]; } + modified(Host,F_MASK); + // unpack sub-style contributions as contiguous chunks for (k = 0; k < nstyles; k++) @@ -543,6 +551,8 @@ void AtomVecHybridKokkos::unpack_reverse(int n, int *list, double *buf) int AtomVecHybridKokkos::pack_border(int n, int *list, double *buf, int pbc_flag, int *pbc) { + sync(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + int i,j,k,m; double dx,dy,dz; @@ -595,6 +605,7 @@ int AtomVecHybridKokkos::pack_border(int n, int *list, double *buf, int AtomVecHybridKokkos::pack_border_vel(int n, int *list, double *buf, int pbc_flag, int *pbc) { + sync(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); int i,j,k,m; double dx,dy,dz,dvx,dvy,dvz; int omega_flag = atom->omega_flag; @@ -722,6 +733,8 @@ void AtomVecHybridKokkos::unpack_border(int n, int first, double *buf) h_mask[i] = (int) ubuf(buf[m++]).i; } + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + // unpack sub-style contributions as contiguous chunks for (k = 0; k < nstyles; k++) @@ -766,6 +779,8 @@ void AtomVecHybridKokkos::unpack_border_vel(int n, int first, double *buf) } } + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); + // unpack sub-style contributions as contiguous chunks for (k = 0; k < nstyles; k++) @@ -946,6 +961,8 @@ void AtomVecHybridKokkos::create_atom(int itype, double *coord) void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **values) { + sync(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); + int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); @@ -975,6 +992,8 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val h_angmom(nlocal,2) = 0.0; } + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); + // each sub-style parses sub-style specific values int m = 5; @@ -990,10 +1009,14 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val void AtomVecHybridKokkos::data_vel(int m, char **values) { + sync(Host,V_MASK); + h_v(m,0) = atof(values[0]); h_v(m,1) = atof(values[1]); h_v(m,2) = atof(values[2]); + modified(Host,V_MASK); + // each sub-style parses sub-style specific values int n = 3; @@ -1007,6 +1030,8 @@ void AtomVecHybridKokkos::data_vel(int m, char **values) void AtomVecHybridKokkos::pack_data(double **buf) { + sync(Host,TAG_MASK|TYPE_MASK|X_MASK); + int k,m; int nlocal = atom->nlocal; @@ -1056,6 +1081,8 @@ void AtomVecHybridKokkos::write_data(FILE *fp, int n, double **buf) void AtomVecHybridKokkos::pack_vel(double **buf) { + sync(Host,V_MASK); + int k,m; int nlocal = atom->nlocal; diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h index 802314bfa6..fcf48f6c74 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.h +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -21,7 +21,7 @@ AtomStyle(hybrid/kk,AtomVecHybridKokkos) #define LMP_ATOM_VEC_HYBRID_KOKKOS_H #include -#include "atom_vec.h" +#include "atom_vec_kokkos.h" #include "kokkos_type.h" namespace LAMMPS_NS { -- GitLab From 5925460a275fe4cf588e86eab45242351f5e86cf Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 14 Mar 2017 14:27:23 -0500 Subject: [PATCH 203/337] Improve the performance of read_data of gzip'ed files using taskset. Normally, the gzip process would be pinned to the same core as the MPI rank 0 process, which makes the pipe stay in one core's cache, but forces the two process to fight for that core, slowing things down. --- src/read_data.cpp | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/src/read_data.cpp b/src/read_data.cpp index d6a33d6e9d..3e180b7aeb 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -50,7 +50,7 @@ using namespace LAMMPS_NS; #define MAXLINE 256 #define LB_FACTOR 1.1 -#define CHUNK 1024 +#define CHUNK 4096 #define DELTA 4 // must be 2 or larger #define MAXBODY 32 // max # of lines in one body @@ -1856,8 +1856,12 @@ void ReadData::open(char *file) if (!compressed) fp = fopen(file,"r"); else { #ifdef LAMMPS_GZIP - char gunzip[128]; - sprintf(gunzip,"gzip -c -d %s",file); + char gunzip[2048]; + // Use taskset to force the gzip process to NOT run on the 0th "CPU", which should + // keep it from thrashing with the MPI rank zero process (the one reading the pipe). + // This is Linux specific, and the 1023 upper range might also be system specific. + // Use of something like hwloc would be more portable... but more complicated. + sprintf(gunzip,"taskset -c 1-1023 gzip -c -d %s",file); #ifdef _WIN32 fp = _popen(gunzip,"rb"); -- GitLab From f4a08ba4fcaed73f5bc9660266a75ddc868c9c3d Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 15 Mar 2017 09:25:16 -0600 Subject: [PATCH 204/337] pass Views by reference for pair_table_rx_kokkos this greatly speeds up pair_table_rx_kokkos, and should put it on par with pair_table_rx in the Serial case --- src/KOKKOS/neigh_list_kokkos.h | 4 +-- src/KOKKOS/pair_table_rx_kokkos.cpp | 44 ++++++++++++++--------------- 2 files changed, 24 insertions(+), 24 deletions(-) diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index b43e1106f2..cece97197d 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -89,8 +89,8 @@ public: KOKKOS_INLINE_FUNCTION static AtomNeighborsConst static_neighbors_const(int i, - typename ArrayTypes::t_neighbors_2d_const d_neighbors, - typename ArrayTypes::t_int_1d_const d_numneigh) { + typename ArrayTypes::t_neighbors_2d_const const& d_neighbors, + typename ArrayTypes::t_int_1d_const const& d_numneigh) { return AtomNeighborsConst(&d_neighbors(i,0),d_numneigh(i), &d_neighbors(i,1)-&d_neighbors(i,0)); } diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index e93ea53fa4..044f303bf5 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -193,7 +193,7 @@ KOKKOS_INLINE_FUNCTION static F_FLOAT compute_fpair(F_FLOAT rsq, int itype, int jtype, - typename PairTableRXKokkos::TableDeviceConst d_table_const + typename PairTableRXKokkos::TableDeviceConst const& d_table_const ) { Pair::union_int_float_t rsq_lookup; double fpair; @@ -228,7 +228,7 @@ static F_FLOAT compute_evdwl( F_FLOAT rsq, int itype, int jtype, - typename PairTableRXKokkos::TableDeviceConst d_table_const + typename PairTableRXKokkos::TableDeviceConst const& d_table_const ) { double evdwl; Pair::union_int_float_t rsq_lookup; @@ -274,11 +274,11 @@ ev_tally( Kokkos::View::t_virial_array::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > v_vatom, + Kokkos::MemoryTraits::value> > const& v_vatom, Kokkos::View::t_efloat_1d::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > v_eatom) + Kokkos::MemoryTraits::value> > const& v_eatom) { if (eflag) { if (eflag_atom) { @@ -374,32 +374,32 @@ static EV_FLOAT compute_item( int ii, int nlocal, - typename ArrayTypes::t_int_1d_const d_ilist, - typename ArrayTypes::t_neighbors_2d_const d_neighbors, - typename ArrayTypes::t_int_1d_const d_numneigh, - typename ArrayTypes::t_x_array_randomread x, - typename ArrayTypes::t_int_1d_randomread type, - Kokkos::View mixWtSite1old, - Kokkos::View mixWtSite2old, - Kokkos::View mixWtSite1, - Kokkos::View mixWtSite2, - Few special_lj, - Few, MAX_TYPES_STACKPARAMS+1> m_cutsq, - typename ArrayTypes::t_ffloat_2d d_cutsq, + typename ArrayTypes::t_int_1d_const const& d_ilist, + typename ArrayTypes::t_neighbors_2d_const const& d_neighbors, + typename ArrayTypes::t_int_1d_const const& d_numneigh, + typename ArrayTypes::t_x_array_randomread const& x, + typename ArrayTypes::t_int_1d_randomread const& type, + Kokkos::View const& mixWtSite1old, + Kokkos::View const& mixWtSite2old, + Kokkos::View const& mixWtSite1, + Kokkos::View const& mixWtSite2, + Few const& special_lj, + Few, MAX_TYPES_STACKPARAMS+1> const& m_cutsq, + typename ArrayTypes::t_ffloat_2d const& d_cutsq, Kokkos::View::t_f_array::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > f, + Kokkos::MemoryTraits::value> > const& f, Kokkos::View::t_efloat_1d::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > uCG, + Kokkos::MemoryTraits::value> > const& uCG, Kokkos::View::t_efloat_1d::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > uCGnew, + Kokkos::MemoryTraits::value> > const& uCGnew, int isite1, int isite2, - typename PairTableRXKokkos::TableDeviceConst d_table_const, + typename PairTableRXKokkos::TableDeviceConst const& d_table_const, int eflag, int eflag_atom, int vflag, @@ -408,11 +408,11 @@ compute_item( Kokkos::View::t_virial_array::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > v_vatom, + Kokkos::MemoryTraits::value> > const& v_vatom, Kokkos::View::t_efloat_1d::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > v_eatom) { + Kokkos::MemoryTraits::value> > const& v_eatom) { EV_FLOAT ev; auto i = d_ilist(ii); auto xtmp = x(i,0); -- GitLab From 7ebed717de983c351208b8e2080b37fbf761d522 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 15 Mar 2017 16:05:51 -0600 Subject: [PATCH 205/337] Adding gb_test --- src/KOKKOS/kokkos.cpp | 10 +- src/KOKKOS/kokkos.h | 1 + src/KOKKOS/pair_exp6_rx_kokkos.cpp | 425 +++++++++++++++++++++++++++++ src/KOKKOS/pair_exp6_rx_kokkos.h | 27 ++ 4 files changed, 462 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index b8be74ac1e..a000ad5550 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -34,6 +34,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) lmp->kokkos = this; auto_sync = 1; + gb_test = 0; int me = 0; MPI_Comm_rank(world,&me); @@ -156,6 +157,7 @@ void KokkosLMP::accelerator(int narg, char **arg) neighflag = FULL; neighflag_qeq = FULL; neighflag_qeq_set = 0; + gb_test = 0; int newtonflag = 0; double binsize = 0.0; exchange_comm_classic = forward_comm_classic = 0; @@ -197,6 +199,12 @@ void KokkosLMP::accelerator(int narg, char **arg) else if (strcmp(arg[iarg+1],"on") == 0) newtonflag = 1; else error->all(FLERR,"Illegal package kokkos command"); iarg += 2; + } else if (strcmp(arg[iarg],"gb/test") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); + if (strcmp(arg[iarg+1],"off") == 0) gb_test = 0; + else if (strcmp(arg[iarg+1],"on") == 0) gb_test = 1; + else error->all(FLERR,"Illegal package kokkos command"); + iarg += 2; } else if (strcmp(arg[iarg],"comm") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); if (strcmp(arg[iarg+1],"no") == 0) { @@ -293,4 +301,4 @@ void KokkosLMP::my_signal_handler(int sig) if (sig == SIGSEGV) { kill(getpid(),SIGABRT); } -} \ No newline at end of file +} diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h index 8e28b38cbf..3784d806bf 100644 --- a/src/KOKKOS/kokkos.h +++ b/src/KOKKOS/kokkos.h @@ -32,6 +32,7 @@ class KokkosLMP : protected Pointers { int num_threads,ngpu; int numa; int auto_sync; + int gb_test; KokkosLMP(class LAMMPS *, int, char **); ~KokkosLMP(); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index abc158d72c..8cf235964c 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -205,6 +205,8 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) EV_FLOAT ev; + if (!lmp->kokkos->gb_test) { + if (neighflag == HALF) { if (newton_pair) { if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); @@ -231,6 +233,48 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) } } + } else { // No atomics + + num_threads = lmp->kokkos->num_threads; + int nmax = f.dimension_1(); + if (nmax > t_f.dimension_1()) { + t_f = t_f_array_thread("pair_exp6_rx:t_f",num_threads,nmax); + t_uCG = t_efloat_1d_thread("pair_exp6_rx:t_uCG",num_threads,nmax); + t_uCGnew = t_efloat_1d_thread("pair_exp6_rx:t_UCGnew",num_threads,nmax); + } + + Kokkos::parallel_for(Kokkos::RangePolicy(0,nmax),*this); + + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } + + Kokkos::parallel_for(Kokkos::RangePolicy(0,nmax),*this); + + } + k_error_flag.template modify(); k_error_flag.template sync(); if (k_error_flag.h_view()) @@ -636,6 +680,387 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxComputetemplate operator()(TagPairExp6rxCompute(), ii, ev); } +// Experimental thread-safety using duplicated data instead of atomics + +template +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics, const int &ii, EV_FLOAT& ev) const { + + int tid = 0; +#ifndef KOKKOS_HAVE_CUDA + tid = DeviceType::hardware_thread_id(); +#endif + + int i,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; + double rsq,r2inv,r6inv,forceExp6,factor_lj; + double rCut,rCutInv,rCut2inv,rCut6inv,rCutExp,urc,durc; + double rm2ij,rm6ij; + double r,rexp; + + double alphaOld12_ij, rmOld12_ij, epsilonOld12_ij; + double alphaOld21_ij, rmOld21_ij, epsilonOld21_ij; + double alpha12_ij, rm12_ij, epsilon12_ij; + double alpha21_ij, rm21_ij, epsilon21_ij; + double rminv, buck1, buck2; + double epsilonOld1_i,alphaOld1_i,rmOld1_i; + double epsilonOld1_j,alphaOld1_j,rmOld1_j; + double epsilonOld2_i,alphaOld2_i,rmOld2_i; + double epsilonOld2_j,alphaOld2_j,rmOld2_j; + double epsilon1_i,alpha1_i,rm1_i; + double epsilon1_j,alpha1_j,rm1_j; + double epsilon2_i,alpha2_i,rm2_i; + double epsilon2_j,alpha2_j,rm2_j; + double evdwlOldEXP6_12, evdwlOldEXP6_21, fpairOldEXP6_12, fpairOldEXP6_21; + double evdwlEXP6_12, evdwlEXP6_21; + double mixWtSite1old_i, mixWtSite1old_j; + double mixWtSite2old_i, mixWtSite2old_j; + double mixWtSite1_i, mixWtSite1_j; + double mixWtSite2_i, mixWtSite2_j; + + const int nRep = 12; + const double shift = 1.05; + double rin1, aRep, uin1, win1, uin1rep, rin1exp, rin6, rin6inv; + + evdwlOld = 0.0; + evdwl = 0.0; + + i = d_ilist[ii]; + xtmp = x(i,0); + ytmp = x(i,1); + ztmp = x(i,2); + itype = type[i]; + jnum = d_numneigh[i]; + + double fx_i = 0.0; + double fy_i = 0.0; + double fz_i = 0.0; + double uCG_i = 0.0; + double uCGnew_i = 0.0; + + { + epsilon1_i = PairExp6ParamData.epsilon1[i]; + alpha1_i = PairExp6ParamData.alpha1[i]; + rm1_i = PairExp6ParamData.rm1[i]; + mixWtSite1_i = PairExp6ParamData.mixWtSite1[i]; + epsilon2_i = PairExp6ParamData.epsilon2[i]; + alpha2_i = PairExp6ParamData.alpha2[i]; + rm2_i = PairExp6ParamData.rm2[i]; + mixWtSite2_i = PairExp6ParamData.mixWtSite2[i]; + epsilonOld1_i = PairExp6ParamData.epsilonOld1[i]; + alphaOld1_i = PairExp6ParamData.alphaOld1[i]; + rmOld1_i = PairExp6ParamData.rmOld1[i]; + mixWtSite1old_i = PairExp6ParamData.mixWtSite1old[i]; + epsilonOld2_i = PairExp6ParamData.epsilonOld2[i]; + alphaOld2_i = PairExp6ParamData.alphaOld2[i]; + rmOld2_i = PairExp6ParamData.rmOld2[i]; + mixWtSite2old_i = PairExp6ParamData.mixWtSite2old[i]; + } + + for (jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i,jj); + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x(j,0); + dely = ytmp - x(j,1); + delz = ztmp - x(j,2); + + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < d_cutsq(itype,jtype)) { // optimize + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + + r = sqrt(rsq); + rCut2inv = 1.0/d_cutsq(itype,jtype); + rCut6inv = rCut2inv*rCut2inv*rCut2inv; + rCut = sqrt(d_cutsq(itype,jtype)); + rCutInv = 1.0/rCut; + + // + // A. Compute the exp-6 potential + // + + // A1. Get alpha, epsilon and rm for particle j + + { + epsilon1_j = PairExp6ParamData.epsilon1[j]; + alpha1_j = PairExp6ParamData.alpha1[j]; + rm1_j = PairExp6ParamData.rm1[j]; + mixWtSite1_j = PairExp6ParamData.mixWtSite1[j]; + epsilon2_j = PairExp6ParamData.epsilon2[j]; + alpha2_j = PairExp6ParamData.alpha2[j]; + rm2_j = PairExp6ParamData.rm2[j]; + mixWtSite2_j = PairExp6ParamData.mixWtSite2[j]; + epsilonOld1_j = PairExp6ParamData.epsilonOld1[j]; + alphaOld1_j = PairExp6ParamData.alphaOld1[j]; + rmOld1_j = PairExp6ParamData.rmOld1[j]; + mixWtSite1old_j = PairExp6ParamData.mixWtSite1old[j]; + epsilonOld2_j = PairExp6ParamData.epsilonOld2[j]; + alphaOld2_j = PairExp6ParamData.alphaOld2[j]; + rmOld2_j = PairExp6ParamData.rmOld2[j]; + mixWtSite2old_j = PairExp6ParamData.mixWtSite2old[j]; + } + + // A2. Apply Lorentz-Berthelot mixing rules for the i-j pair + alphaOld12_ij = sqrt(alphaOld1_i*alphaOld2_j); + rmOld12_ij = 0.5*(rmOld1_i + rmOld2_j); + epsilonOld12_ij = sqrt(epsilonOld1_i*epsilonOld2_j); + alphaOld21_ij = sqrt(alphaOld2_i*alphaOld1_j); + rmOld21_ij = 0.5*(rmOld2_i + rmOld1_j); + epsilonOld21_ij = sqrt(epsilonOld2_i*epsilonOld1_j); + + alpha12_ij = sqrt(alpha1_i*alpha2_j); + rm12_ij = 0.5*(rm1_i + rm2_j); + epsilon12_ij = sqrt(epsilon1_i*epsilon2_j); + alpha21_ij = sqrt(alpha2_i*alpha1_j); + rm21_ij = 0.5*(rm2_i + rm1_j); + epsilon21_ij = sqrt(epsilon2_i*epsilon1_j); + + evdwlOldEXP6_12 = 0.0; + evdwlOldEXP6_21 = 0.0; + evdwlEXP6_12 = 0.0; + evdwlEXP6_21 = 0.0; + fpairOldEXP6_12 = 0.0; + fpairOldEXP6_21 = 0.0; + + if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0){ + if(alphaOld21_ij == 6.0 || alphaOld12_ij == 6.0) + k_error_flag.d_view() = 1; + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rmOld12_ij; + buck1 = epsilonOld12_ij / (alphaOld12_ij - 6.0); + rexp = expValue(alphaOld12_ij*(1.0-r*rminv)); + rm2ij = rmOld12_ij*rmOld12_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alphaOld12_ij*(1.0-rCut*rminv)); + buck2 = 6.0*alphaOld12_ij; + urc = buck1*(6.0*rCutExp - alphaOld12_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rmOld12_ij*func_rin(alphaOld12_ij); + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alphaOld12_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alphaOld12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + aRep = win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + forceExp6 = double(nRep)*aRep/powint(r,nRep); + fpairOldEXP6_12 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc; + fpairOldEXP6_12 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_12 = buck1*(6.0*rexp - alphaOld12_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rmOld21_ij; + buck1 = epsilonOld21_ij / (alphaOld21_ij - 6.0); + buck2 = 6.0*alphaOld21_ij; + rexp = expValue(alphaOld21_ij*(1.0-r*rminv)); + rm2ij = rmOld21_ij*rmOld21_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alphaOld21_ij*(1.0-rCut*rminv)); + buck2 = 6.0*alphaOld21_ij; + urc = buck1*(6.0*rCutExp - alphaOld21_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rmOld21_ij*func_rin(alphaOld21_ij); + + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alphaOld21_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alphaOld21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + aRep = win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + forceExp6 = double(nRep)*aRep/powint(r,nRep); + fpairOldEXP6_21 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc; + fpairOldEXP6_21 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_21 = buck1*(6.0*rexp - alphaOld21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + if (isite1 == isite2) + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12; + else + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*evdwlOldEXP6_21; + + evdwlOld *= factor_lj; + + uCG_i += 0.5*evdwlOld; + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) + t_uCG(tid,j) += 0.5*evdwlOld; + } + + if(rm12_ij!=0.0 && rm21_ij!=0.0){ + if(alpha21_ij == 6.0 || alpha12_ij == 6.0) + k_error_flag.d_view() = 1; + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rm12_ij; + buck1 = epsilon12_ij / (alpha12_ij - 6.0); + buck2 = 6.0*alpha12_ij; + rexp = expValue(alpha12_ij*(1.0-r*rminv)); + rm2ij = rm12_ij*rm12_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alpha12_ij*(1.0-rCut*rminv)); + urc = buck1*(6.0*rCutExp - alpha12_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rm12_ij*func_rin(alpha12_ij); + + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alpha12_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alpha12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + aRep = win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + evdwlEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + evdwlEXP6_12 = buck1*(6.0*rexp - alpha12_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + rminv = 1.0/rm21_ij; + buck1 = epsilon21_ij / (alpha21_ij - 6.0); + buck2 = 6.0*alpha21_ij; + rexp = expValue(alpha21_ij*(1.0-r*rminv)); + rm2ij = rm21_ij*rm21_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alpha21_ij*(1.0-rCut*rminv)); + urc = buck1*(6.0*rCutExp - alpha21_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rm21_ij*func_rin(alpha21_ij); + + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alpha21_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alpha21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + aRep = win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + evdwlEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + } + + // + // Apply Mixing Rule to get the overall force for the CG pair + // + if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12; + else fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21; + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { + t_f(tid,j,0) -= delx*fpair; + t_f(tid,j,1) -= dely*fpair; + t_f(tid,j,2) -= delz*fpair; + } + + if (isite1 == isite2) evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12; + else evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21; + evdwl *= factor_lj; + + uCGnew_i += 0.5*evdwl; + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) + t_uCGnew(tid,j) += 0.5*evdwl; + evdwl = evdwlOld; + if (EVFLAG) + ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + } + } + + t_f(tid,i,0) += fx_i; + t_f(tid,i,1) += fy_i; + t_f(tid,i,2) += fz_i; + t_uCG(tid,i) += uCG_i; + t_uCGnew(tid,i) += uCGnew_i; +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairExp6rxComputeNoAtomics(), ii, ev); +} + +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxCollapseDupViews, const int &i) const { + for (int n = 0; n < num_threads; n++) { + f(i,0) += t_f(n,i,0); + f(i,1) += t_f(n,i,1); + f(i,2) += t_f(n,i,2); + uCG(i) += t_uCG(n,i); + uCGnew(i) += t_uCGnew(n,i); + } +} + +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxZeroDupViews, const int &i) const { + for (int n = 0; n < num_threads; n++) { + t_f(n,i,0) = 0.0; + t_f(n,i,1) = 0.0; + t_f(n,i,2) = 0.0; + t_uCG(n,i) = 0.0; + t_uCGnew(n,i) = 0.0; + } +} + + /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 488c9d0039..8754a73c96 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -57,6 +57,12 @@ struct TagPairExp6rxgetMixingWeights{}; template struct TagPairExp6rxCompute{}; +template +struct TagPairExp6rxComputeNoAtomics{}; + +struct TagPairExp6rxCollapseDupViews{}; +struct TagPairExp6rxZeroDupViews{}; + template class PairExp6rxKokkos : public PairExp6rx { public: @@ -81,6 +87,20 @@ class PairExp6rxKokkos : public PairExp6rx { KOKKOS_INLINE_FUNCTION void operator()(TagPairExp6rxCompute, const int&) const; + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxComputeNoAtomics, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxComputeNoAtomics, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxCollapseDupViews, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxZeroDupViews, const int&) const; + template KOKKOS_INLINE_FUNCTION void ev_tally(EV_FLOAT &ev, const int &i, const int &j, @@ -94,6 +114,7 @@ class PairExp6rxKokkos : public PairExp6rx { int eflag,vflag; int nlocal,newton_pair,neighflag; double special_lj[4]; + int num_threads; typename AT::t_x_array_randomread x; typename AT::t_f_array f; @@ -101,6 +122,12 @@ class PairExp6rxKokkos : public PairExp6rx { typename AT::t_efloat_1d uCG, uCGnew; typename AT::t_float_2d dvector; + typedef Kokkos::View t_f_array_thread; + typedef Kokkos::View t_efloat_1d_thread; + + t_f_array_thread t_f; + t_efloat_1d_thread t_uCG, t_uCGnew; + DAT::tdual_efloat_1d k_eatom; DAT::tdual_virial_array k_vatom; DAT::t_efloat_1d d_eatom; -- GitLab From acdb932c4ec56b2ce56a71280dab5c17b39f2c03 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 16 Mar 2017 09:28:27 -0600 Subject: [PATCH 206/337] Fixing index issue in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 8cf235964c..577d5261a3 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -236,7 +236,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) } else { // No atomics num_threads = lmp->kokkos->num_threads; - int nmax = f.dimension_1(); + int nmax = f.dimension_0(); if (nmax > t_f.dimension_1()) { t_f = t_f_array_thread("pair_exp6_rx:t_f",num_threads,nmax); t_uCG = t_efloat_1d_thread("pair_exp6_rx:t_uCG",num_threads,nmax); -- GitLab From f5b7361ef6b6dbeedb2ad2181a44db64943001bb Mon Sep 17 00:00:00 2001 From: "Christopher P. Stone" Date: Thu, 16 Mar 2017 21:31:30 -0400 Subject: [PATCH 207/337] Non-kokkos candidate of PairExp6rxKokkos::getMixingWeights to improve vectorization on the KNL. - Moved the particle loop inside a replica of getMixingWeights, getMixingWeightsVect, and refactored to improve vectorization. - Added OMP SIMD and OMP threading directly inside that function but will replace with kokkos parallel_for and parallel_reduce methods later. --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 473 ++++++++++++++++++++++++++++- src/KOKKOS/pair_exp6_rx_kokkos.h | 3 + 2 files changed, 475 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index abc158d72c..df663c9df9 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -53,6 +53,22 @@ using namespace MathSpecialKokkos; #define exp6PotentialType (1) #define isExp6PotentialType(_type) ( (_type) == exp6PotentialType ) +namespace /* anonymous */ +{ + +//typedef double TimerType; +//TimerType getTimeStamp(void) { return MPI_Wtime(); } +//double getElapsedTime( const TimerType &t0, const TimerType &t1) { return t1-t0; } + +typedef struct timespec TimerType; +TimerType getTimeStamp(void) { TimerType tick; clock_gettime( CLOCK_MONOTONIC, &tick); return tick; } +double getElapsedTime( const TimerType &t0, const TimerType &t1) +{ + return (t1.tv_sec - t0.tv_sec) + 1e-9*(t1.tv_nsec - t0.tv_nsec); +} + +} // end namespace + /* ---------------------------------------------------------------------- */ template @@ -121,6 +137,8 @@ void PairExp6rxKokkos::init_style() template void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) { + TimerType t_start = getTimeStamp(); + copymode = 1; eflag = eflag_in; @@ -165,6 +183,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) // and ghost atoms. Make the parameter data persistent // and exchange like any other atom property later. + TimerType t_mix_start = getTimeStamp(); { const int np_total = nlocal + atom->nghost; @@ -185,8 +204,77 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); - Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); + //Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); + + //typename AT::t_float_1d epsilon1 ("epsilon1" ,np_total); + //typename AT::t_float_1d alpha1 ("alpha1" ,np_total); + //typename AT::t_float_1d rm1 ("rm1" ,np_total); + //typename AT::t_float_1d mixWtSite1 ("mixWtSite1" ,np_total); + //typename AT::t_float_1d epsilon2 ("epsilon2" ,np_total); + //typename AT::t_float_1d alpha2 ("alpha2" ,np_total); + //typename AT::t_float_1d rm2 ("rm2" ,np_total); + //typename AT::t_float_1d mixWtSite2 ("mixWtSite2" ,np_total); + //typename AT::t_float_1d epsilonOld1 ("epsilonOld1" ,np_total); + //typename AT::t_float_1d alphaOld1 ("alphaOld1" ,np_total); + //typename AT::t_float_1d rmOld1 ("rmOld1" ,np_total); + //typename AT::t_float_1d mixWtSite1old("mixWtSite1old",np_total); + //typename AT::t_float_1d epsilonOld2 ("epsilonOld2" ,np_total); + //typename AT::t_float_1d alphaOld2 ("alphaOld2" ,np_total); + //typename AT::t_float_1d rmOld2 ("rmOld2" ,np_total); + //typename AT::t_float_1d mixWtSite2old("mixWtSite2old",np_total); + + int errorFlag = 0; + getMixingWeightsVect (np_total, errorFlag, PairExp6ParamData.epsilon1, + PairExp6ParamData.alpha1, + PairExp6ParamData.rm1, + PairExp6ParamData.mixWtSite1, + PairExp6ParamData.epsilon2, + PairExp6ParamData.alpha2, + PairExp6ParamData.rm2, + PairExp6ParamData.mixWtSite2, + PairExp6ParamData.epsilonOld1, + PairExp6ParamData.alphaOld1, + PairExp6ParamData.rmOld1, + PairExp6ParamData.mixWtSite1old, + PairExp6ParamData.epsilonOld2, + PairExp6ParamData.alphaOld2, + PairExp6ParamData.rmOld2, + PairExp6ParamData.mixWtSite2old); + if (errorFlag == 1) + error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); + else if (errorFlag == 2) + error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); + + //#define _test_var(var) { \ + // double ref2 = 0, err2 = 0; \ + // for (int id = 0; id < np_total; ++id) \ + // { \ + // double ref = PairExp6ParamData. var [id]; \ + // double diff = ref - var[id]; \ + // ref2 += ref*ref; \ + // err2 += diff*diff; \ + // } \ + // if (ref2 < 1e-20) ref2 = 1.0; \ + // if (sqrt(err2)/sqrt(ref2) > 1e-12) \ + // printf("%s: %e %e %e\n", # var, sqrt(ref2), sqrt(err2), sqrt(err2)/sqrt(ref2)); \ + //} + //_test_var( epsilon1); + //_test_var( alpha1); + //_test_var( rm1); + //_test_var( epsilon2); + //_test_var( alpha2); + //_test_var( rm2); + //_test_var( mixWtSite2); + //_test_var( epsilonOld1); + //_test_var( alphaOld1); + //_test_var( rmOld1); + //_test_var( mixWtSite1old); + //_test_var( epsilonOld2); + //_test_var( alphaOld2); + //_test_var( rmOld2); + //_test_var( mixWtSite2old); } + TimerType t_mix_stop = getTimeStamp(); k_error_flag.template modify(); k_error_flag.template sync(); @@ -259,6 +347,9 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) } copymode = 0; + + TimerType t_stop = getTimeStamp(); + printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); } template @@ -917,6 +1008,7 @@ void PairExp6rxKokkos::getMixingWeights(int id,double &epsilon1,doub nMoleculesOld2 = dvector(ispecies+nspecies,id); nMolecules2 = dvector(ispecies,id); fractionOld2 = dvector(ispecies+nspecies,id)/nTotalold; + fraction2 = nMolecules2/nTotal; } // If Site1 or Site2 matches is a fluid, then compute the paramters @@ -1072,6 +1164,385 @@ void PairExp6rxKokkos::getMixingWeights(int id,double &epsilon1,doub } } +#ifdef _OPENMP +void partition_range( const int begin, const int end, int &thread_begin, int &thread_end, const int chunkSize = 1) +{ + int threadId = omp_get_thread_num(); + int nThreads = omp_get_num_threads(); + + const int len = end - begin; + const int nBlocks = (len + (chunkSize - 1)) / chunkSize; + const int nBlocksPerThread = nBlocks / nThreads; + const int nRemaining = nBlocks - nBlocksPerThread * nThreads; + int block_lo, block_hi; + if (threadId < nRemaining) + { + block_lo = threadId * nBlocksPerThread + threadId; + block_hi = block_lo + nBlocksPerThread + 1; + } + else + { + block_lo = threadId * nBlocksPerThread + nRemaining; + block_hi = block_lo + nBlocksPerThread; + } + + thread_begin = std::min(begin + block_lo * chunkSize, end); + thread_end = std::min(begin + block_hi * chunkSize, end); + //printf("tid: %d %d %d %d %d\n", threadId, block_lo, block_hi, thread_begin, thread_end); +} +#endif + +/* ---------------------------------------------------------------------- */ + +template + template +void PairExp6rxKokkos::getMixingWeightsVect(const int np_total, int errorFlag, + ArrayT &epsilon1, ArrayT &alpha1, ArrayT &rm1, ArrayT &mixWtSite1, ArrayT &epsilon2, ArrayT &alpha2, ArrayT &rm2, ArrayT &mixWtSite2, ArrayT &epsilon1_old, ArrayT &alpha1_old, ArrayT &rm1_old, ArrayT &mixWtSite1old, ArrayT &epsilon2_old, ArrayT &alpha2_old, ArrayT &rm2_old, ArrayT &mixWtSite2old) const +{ + ArrayT epsilon("PairExp6ParamData.epsilon", np_total); + ArrayT rm3("PairExp6ParamData.rm3", np_total); + ArrayT alpha("PairExp6ParamData.alpha", np_total); + ArrayT xMolei("PairExp6ParamData.xMolei", np_total); + + ArrayT epsilon_old("PairExp6ParamData.epsilon_old", np_total); + ArrayT rm3_old("PairExp6ParamData.rm3_old", np_total); + ArrayT alpha_old("PairExp6ParamData.alpha_old", np_total); + ArrayT xMolei_old("PairExp6ParamData.xMolei_old", np_total); + + ArrayT fractionOFA("PairExp6ParamData.fractionOFA", np_total); + ArrayT fraction1("PairExp6ParamData.fraction1", np_total); + ArrayT fraction2("PairExp6ParamData.fraction2", np_total); + ArrayT nMoleculesOFA("PairExp6ParamData.nMoleculesOFA", np_total); + ArrayT nMolecules1("PairExp6ParamData.nMolecules1", np_total); + ArrayT nMolecules2("PairExp6ParamData.nMolecules2", np_total); + ArrayT nTotal("PairExp6ParamData.nTotal", np_total); + + ArrayT fractionOFAold("PairExp6ParamData.fractionOFAold", np_total); + ArrayT fractionOld1("PairExp6ParamData.fractionOld1", np_total); + ArrayT fractionOld2("PairExp6ParamData.fractionOld2", np_total); + ArrayT nMoleculesOFAold("PairExp6ParamData.nMoleculesOFAold", np_total); + ArrayT nMoleculesOld1("PairExp6ParamData.nMoleculesOld1", np_total); + ArrayT nMoleculesOld2("PairExp6ParamData.nMoleculesOld2", np_total); + ArrayT nTotalold("PairExp6ParamData.nTotalold", np_total); + + int errorFlag1 = 0, errorFlag2 = 0; + +#ifdef _OPENMP + #pragma omp parallel reduction(+: errorFlag1, errorFlag2) +#endif + { + int idx_begin = 0, idx_end = np_total; +#ifdef _OPENMP + partition_range( 0, np_total, idx_begin, idx_end, 16 ); +#endif + + // Zero out all of the terms first. + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + rm3[id] = 0.0; + epsilon[id] = 0.0; + alpha[id] = 0.0; + epsilon_old[id] = 0.0; + rm3_old[id] = 0.0; + alpha_old[id] = 0.0; + fractionOFA[id] = 0.0; + fractionOFAold[id] = 0.0; + nMoleculesOFA[id] = 0.0; + nMoleculesOFAold[id] = 0.0; + nTotal[id] = 0.0; + nTotalold[id] = 0.0; + } + + // Compute the total number of molecules in the old and new CG particle as well as the total number of molecules in the fluid portion of the old and new CG particle + for (int ispecies = 0; ispecies < nspecies; ispecies++) + { + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + nTotal[id] += dvector(ispecies,id); + nTotalold[id] += dvector(ispecies+nspecies,id); + } + + const int iparam = d_mol2param[ispecies]; + + if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; + if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { + if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue; + + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + nMoleculesOFAold[id] += dvector(ispecies+nspecies,id); + nMoleculesOFA[id] += dvector(ispecies,id); + } + } + } + + // Make a reduction. + #pragma omp simd reduction(+:errorFlag1) + for (int id = idx_begin; id < idx_end; ++id) + { + if ( nTotal[id] < MY_EPSILON || nTotalold[id] < MY_EPSILON ) + errorFlag1 = 1; + + // Compute the mole fraction of molecules within the fluid portion of the particle (One Fluid Approximation) + fractionOFAold[id] = nMoleculesOFAold[id] / nTotalold[id]; + fractionOFA[id] = nMoleculesOFA[id] / nTotal[id]; + } + + for (int ispecies = 0; ispecies < nspecies; ispecies++) { + const int iparam = d_mol2param[ispecies]; + if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; + + // If Site1 matches a pure species, then grab the parameters + if (isite1 == d_params[iparam].ispecies) + { + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + rm1_old[id] = d_params[iparam].rm; + rm1[id] = d_params[iparam].rm; + epsilon1_old[id] = d_params[iparam].epsilon; + epsilon1[id] = d_params[iparam].epsilon; + alpha1_old[id] = d_params[iparam].alpha; + alpha1[id] = d_params[iparam].alpha; + + // Compute the mole fraction of Site1 + nMoleculesOld1[id] = dvector(ispecies+nspecies,id); + nMolecules1[id] = dvector(ispecies,id); + fractionOld1[id] = nMoleculesOld1[id]/nTotalold[id]; + fraction1[id] = nMolecules1[id]/nTotal[id]; + } + } + + // If Site2 matches a pure species, then grab the parameters + if (isite2 == d_params[iparam].ispecies) + { + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + rm2_old[id] = d_params[iparam].rm; + rm2[id] = d_params[iparam].rm; + epsilon2_old[id] = d_params[iparam].epsilon; + epsilon2[id] = d_params[iparam].epsilon; + alpha2_old[id] = d_params[iparam].alpha; + alpha2[id] = d_params[iparam].alpha; + + // Compute the mole fraction of Site2 + nMoleculesOld2[id] = dvector(ispecies+nspecies,id); + nMolecules2[id] = dvector(ispecies,id); + fractionOld2[id] = nMoleculesOld2[id]/nTotalold[id]; + fraction2[id] = nMolecules2[id]/nTotal[id]; + } + } + + // If Site1 or Site2 matches is a fluid, then compute the paramters + if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { + if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue; + + const double rmi = d_params[iparam].rm; + const double epsiloni = d_params[iparam].epsilon; + const double alphai = d_params[iparam].alpha; + + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + if(nMoleculesOFA[id] 0.0){ + rm3_old[id] += xMolei_old[id]*xMolej_old*rm3ij; + epsilon_old[id] += xMolei_old[id]*xMolej_old*rm3ij*epsilonij; + alpha_old[id] += xMolei_old[id]*xMolej_old*rm3ij*epsilonij*alphaij; + } + if(fractionOFA[id] > 0.0){ + rm3[id] += xMolei[id]*xMolej*rm3ij; + epsilon[id] += xMolei[id]*xMolej*rm3ij*epsilonij; + alpha[id] += xMolei[id]*xMolej*rm3ij*epsilonij*alphaij; + } + } + } + } + } + + if (isOneFluidApprox(isite1)) + { + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + rm1[id] = cbrt(rm3[id]); + if(rm1[id] < MY_EPSILON) { + rm1[id] = 0.0; + epsilon1[id] = 0.0; + alpha1[id] = 0.0; + } else { + epsilon1[id] = epsilon[id] / rm3[id]; + alpha1[id] = alpha[id] / epsilon1[id] / rm3[id]; + } + nMolecules1[id] = 1.0-(nTotal[id]-nMoleculesOFA[id]); + fraction1[id] = fractionOFA[id]; + + rm1_old[id] = cbrt(rm3_old[id]); + if(rm1_old[id] < MY_EPSILON) { + rm1_old[id] = 0.0; + epsilon1_old[id] = 0.0; + alpha1_old[id] = 0.0; + } else { + epsilon1_old[id] = epsilon_old[id] / rm3_old[id]; + alpha1_old[id] = alpha_old[id] / epsilon1_old[id] / rm3_old[id]; + } + nMoleculesOld1[id] = 1.0-(nTotalold[id]-nMoleculesOFAold[id]); + fractionOld1[id] = fractionOFAold[id]; + } + + if(scalingFlag == EXPONENT) { + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + exponentScaling(nMoleculesOFA[id],epsilon1[id],rm1[id]); + exponentScaling(nMoleculesOFAold[id],epsilon1_old[id],rm1_old[id]); + } + } + else if(scalingFlag == POLYNOMIAL){ + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + polynomialScaling(nMoleculesOFA[id],alpha1[id],epsilon1[id],rm1[id]); + polynomialScaling(nMoleculesOFAold[id],alpha1_old[id],epsilon1_old[id],rm1_old[id]); + } + } + } + + if (isOneFluidApprox(isite2)) + { + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + rm2[id] = cbrt(rm3[id]); + if(rm2[id] < MY_EPSILON) { + rm2[id] = 0.0; + epsilon2[id] = 0.0; + alpha2[id] = 0.0; + } else { + epsilon2[id] = epsilon[id] / rm3[id]; + alpha2[id] = alpha[id] / epsilon2[id] / rm3[id]; + } + nMolecules2[id] = 1.0-(nTotal[id]-nMoleculesOFA[id]); + fraction2[id] = fractionOFA[id]; + + rm2_old[id] = cbrt(rm3_old[id]); + if(rm2_old[id] < MY_EPSILON) { + rm2_old[id] = 0.0; + epsilon2_old[id] = 0.0; + alpha2_old[id] = 0.0; + } else { + epsilon2_old[id] = epsilon_old[id] / rm3_old[id]; + alpha2_old[id] = alpha_old[id] / epsilon2_old[id] / rm3_old[id]; + } + nMoleculesOld2[id] = 1.0-(nTotalold[id]-nMoleculesOFAold[id]); + fractionOld2[id] = fractionOFAold[id]; + } + + if(scalingFlag == EXPONENT){ + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + exponentScaling(nMoleculesOFA[id],epsilon2[id],rm2[id]); + exponentScaling(nMoleculesOFAold[id],epsilon2_old[id],rm2_old[id]); + } + } + else if(scalingFlag == POLYNOMIAL){ + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + polynomialScaling(nMoleculesOFA[id],alpha2[id],epsilon2[id],rm2[id]); + polynomialScaling(nMoleculesOFAold[id],alpha2_old[id],epsilon2_old[id],rm2_old[id]); + } + } + } + + // Check that no fractions are less than zero + #pragma omp simd reduction(+:errorFlag2) + for (int id = idx_begin; id < idx_end; ++id) + { + if(fraction1[id] < 0.0 || nMolecules1[id] < 0.0){ + if(fraction1[id] < -MY_EPSILON || nMolecules1[id] < -MY_EPSILON){ + errorFlag2 = 2; + } + nMolecules1[id] = 0.0; + fraction1[id] = 0.0; + } + if(fraction2[id] < 0.0 || nMolecules2[id] < 0.0){ + if(fraction2[id] < -MY_EPSILON || nMolecules2[id] < -MY_EPSILON){ + errorFlag2 = 2; + } + nMolecules2[id] = 0.0; + fraction2[id] = 0.0; + } + if(fractionOld1[id] < 0.0 || nMoleculesOld1[id] < 0.0){ + if(fractionOld1[id] < -MY_EPSILON || nMoleculesOld1[id] < -MY_EPSILON){ + errorFlag2 = 2; + } + nMoleculesOld1[id] = 0.0; + fractionOld1[id] = 0.0; + } + if(fractionOld2[id] < 0.0 || nMoleculesOld2[id] < 0.0){ + if(fractionOld2[id] < -MY_EPSILON || nMoleculesOld2[id] < -MY_EPSILON){ + errorFlag2 = 2; + } + nMoleculesOld2[id] = 0.0; + fractionOld2[id] = 0.0; + } + + if(fractionalWeighting){ + mixWtSite1old[id] = fractionOld1[id]; + mixWtSite1[id] = fraction1[id]; + mixWtSite2old[id] = fractionOld2[id]; + mixWtSite2[id] = fraction2[id]; + } else { + mixWtSite1old[id] = nMoleculesOld1[id]; + mixWtSite1[id] = nMolecules1[id]; + mixWtSite2old[id] = nMoleculesOld2[id]; + mixWtSite2[id] = nMolecules2[id]; + } + } + + } // end parallel region + + if (errorFlag1 > 0) + errorFlag = 1; + + if (errorFlag2 > 0) + errorFlag = 2; +} + /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 488c9d0039..55b29f559b 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -133,6 +133,9 @@ class PairExp6rxKokkos : public PairExp6rx { KOKKOS_INLINE_FUNCTION void getMixingWeights(int, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &) const; + template + void getMixingWeightsVect(const int, int, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &) const; + KOKKOS_INLINE_FUNCTION void exponentScaling(double, double &, double &) const; -- GitLab From ec192a95cb1465184f29f9f6bae06da9815411dc Mon Sep 17 00:00:00 2001 From: "Christopher P. Stone" Date: Thu, 16 Mar 2017 22:28:19 -0400 Subject: [PATCH 208/337] Cleaned up the non-kokkos part of KOKKOS/pair_exp6_rx_kokkos.cpp --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 78 +++++++----------------------- 1 file changed, 17 insertions(+), 61 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index df663c9df9..d1481e6a44 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -187,42 +187,26 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) { const int np_total = nlocal + atom->nghost; - PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total); - PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total); - PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total); + PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total); + PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total); + PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total); PairExp6ParamData.mixWtSite1 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1" ,np_total); - PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total); - PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total); - PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total); + PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total); + PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total); + PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total); PairExp6ParamData.mixWtSite2 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2" ,np_total); - PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total); - PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total); - PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total); + PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total); + PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total); + PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total); PairExp6ParamData.mixWtSite1old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1old",np_total); - PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total); - PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); - PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); + PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total); + PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); + PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); - //Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); - - //typename AT::t_float_1d epsilon1 ("epsilon1" ,np_total); - //typename AT::t_float_1d alpha1 ("alpha1" ,np_total); - //typename AT::t_float_1d rm1 ("rm1" ,np_total); - //typename AT::t_float_1d mixWtSite1 ("mixWtSite1" ,np_total); - //typename AT::t_float_1d epsilon2 ("epsilon2" ,np_total); - //typename AT::t_float_1d alpha2 ("alpha2" ,np_total); - //typename AT::t_float_1d rm2 ("rm2" ,np_total); - //typename AT::t_float_1d mixWtSite2 ("mixWtSite2" ,np_total); - //typename AT::t_float_1d epsilonOld1 ("epsilonOld1" ,np_total); - //typename AT::t_float_1d alphaOld1 ("alphaOld1" ,np_total); - //typename AT::t_float_1d rmOld1 ("rmOld1" ,np_total); - //typename AT::t_float_1d mixWtSite1old("mixWtSite1old",np_total); - //typename AT::t_float_1d epsilonOld2 ("epsilonOld2" ,np_total); - //typename AT::t_float_1d alphaOld2 ("alphaOld2" ,np_total); - //typename AT::t_float_1d rmOld2 ("rmOld2" ,np_total); - //typename AT::t_float_1d mixWtSite2old("mixWtSite2old",np_total); - +#ifdef KOKKOS_HAVE_CUDA + Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); +#else int errorFlag = 0; getMixingWeightsVect (np_total, errorFlag, PairExp6ParamData.epsilon1, PairExp6ParamData.alpha1, @@ -244,35 +228,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); else if (errorFlag == 2) error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); - - //#define _test_var(var) { \ - // double ref2 = 0, err2 = 0; \ - // for (int id = 0; id < np_total; ++id) \ - // { \ - // double ref = PairExp6ParamData. var [id]; \ - // double diff = ref - var[id]; \ - // ref2 += ref*ref; \ - // err2 += diff*diff; \ - // } \ - // if (ref2 < 1e-20) ref2 = 1.0; \ - // if (sqrt(err2)/sqrt(ref2) > 1e-12) \ - // printf("%s: %e %e %e\n", # var, sqrt(ref2), sqrt(err2), sqrt(err2)/sqrt(ref2)); \ - //} - //_test_var( epsilon1); - //_test_var( alpha1); - //_test_var( rm1); - //_test_var( epsilon2); - //_test_var( alpha2); - //_test_var( rm2); - //_test_var( mixWtSite2); - //_test_var( epsilonOld1); - //_test_var( alphaOld1); - //_test_var( rmOld1); - //_test_var( mixWtSite1old); - //_test_var( epsilonOld2); - //_test_var( alphaOld2); - //_test_var( rmOld2); - //_test_var( mixWtSite2old); +#endif } TimerType t_mix_stop = getTimeStamp(); @@ -349,7 +305,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) copymode = 0; TimerType t_stop = getTimeStamp(); - printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); + //printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); } template -- GitLab From 64fdb1f528bcaacc8c6a7ad1ea1b4824533af838 Mon Sep 17 00:00:00 2001 From: "Christopher P. Stone" Date: Fri, 17 Mar 2017 15:52:40 -0400 Subject: [PATCH 209/337] Kokkos/pair_exp6_rx_kokkos optimized for SIMD on the inner j-loop. --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 518 ++++++++++++++++++++++++++++- src/KOKKOS/pair_exp6_rx_kokkos.h | 4 + 2 files changed, 521 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 64a91c9e65..85d919091f 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -349,7 +349,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) copymode = 0; TimerType t_stop = getTimeStamp(); - //printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); + printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); } template @@ -378,6 +378,14 @@ template KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii, EV_FLOAT& ev) const { + { + if (isite1 == isite2) + this->vectorized_operator(ii, ev); + else + this->vectorized_operator(ii, ev); + return; + } + // These arrays are atomic for Half/Thread neighbor style Kokkos::View::value> > a_f = f; Kokkos::View::value> > a_uCG = uCG; @@ -734,6 +742,14 @@ template KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics, const int &ii, EV_FLOAT& ev) const { + { + if (isite1 == isite2) + this->vectorized_operator(ii, ev); + else + this->vectorized_operator(ii, ev); + return; + } + int tid = 0; #ifndef KOKKOS_HAVE_CUDA tid = DeviceType::hardware_thread_id(); @@ -1075,6 +1091,506 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics + KOKKOS_INLINE_FUNCTION +double __powint(const double& x, const int) +{ + static_assert(n == 12, "__powint<> only supports specific integer powers."); + + if (n == 12) + { + // Do x^12 here ... x^12 = (x^3)^4 + double x3 = x*x*x; + return x3*x3*x3*x3; + } +} + +template + template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& ev) const +{ + // These arrays are atomic for Half/Thread neighbor style + Kokkos::View::value> > a_f = f; + Kokkos::View::value> > a_uCG = uCG; + Kokkos::View::value> > a_uCGnew = uCGnew; + + int tid = 0; +#ifndef KOKKOS_HAVE_CUDA + tid = DeviceType::hardware_thread_id(); +#endif + + const int nRep = 12; + const double shift = 1.05; + + const int i = d_ilist[ii]; + const double xtmp = x(i,0); + const double ytmp = x(i,1); + const double ztmp = x(i,2); + const int itype = type[i]; + const int jnum = d_numneigh[i]; + + double fx_i = 0.0; + double fy_i = 0.0; + double fz_i = 0.0; + double uCG_i = 0.0; + double uCGnew_i = 0.0; + + // Constant values for this atom. + const double epsilon1_i = PairExp6ParamData.epsilon1[i]; + const double alpha1_i = PairExp6ParamData.alpha1[i]; + const double rm1_i = PairExp6ParamData.rm1[i]; + const double mixWtSite1_i = PairExp6ParamData.mixWtSite1[i]; + const double epsilon2_i = PairExp6ParamData.epsilon2[i]; + const double alpha2_i = PairExp6ParamData.alpha2[i]; + const double rm2_i = PairExp6ParamData.rm2[i]; + const double mixWtSite2_i = PairExp6ParamData.mixWtSite2[i]; + const double epsilonOld1_i = PairExp6ParamData.epsilonOld1[i]; + const double alphaOld1_i = PairExp6ParamData.alphaOld1[i]; + const double rmOld1_i = PairExp6ParamData.rmOld1[i]; + const double mixWtSite1old_i = PairExp6ParamData.mixWtSite1old[i]; + const double epsilonOld2_i = PairExp6ParamData.epsilonOld2[i]; + const double alphaOld2_i = PairExp6ParamData.alphaOld2[i]; + const double rmOld2_i = PairExp6ParamData.rmOld2[i]; + const double mixWtSite2old_i = PairExp6ParamData.mixWtSite2old[i]; + + // Do error testing locally. + bool hasError = false; + + // Process this many neighbors concurrently -- if possible. + const int batchSize = 8; + + int neigh_j[batchSize]; + double evdwlOld_j[batchSize]; + double uCGnew_j[batchSize]; + double fpair_j[batchSize]; + double delx_j[batchSize]; + double dely_j[batchSize]; + double delz_j[batchSize]; + double cutsq_j[batchSize]; + //double j_epsilon1[batchSize] ; + //double j_alpha1[batchSize] ; + //double j_rm1[batchSize] ; + //double j_mixWtSite1[batchSize] ; + //double j_epsilon2[batchSize] ; + //double j_alpha2[batchSize] ; + //double j_rm2[batchSize] ; + //double j_mixWtSite2[batchSize] ; + //double j_epsilonOld1[batchSize] ; + //double j_alphaOld1[batchSize] ; + //double j_rmOld1[batchSize] ; + //double j_mixWtSite1old[batchSize] ; + //double j_epsilonOld2[batchSize] ; + //double j_alphaOld2[batchSize] ; + //double j_rmOld2[batchSize] ; + //double j_mixWtSite2old[batchSize] ; + + for (int jptr = 0; jptr < jnum; ) + { + // The core computation here is very expensive so let's only bother with + // those that pass rsq < cutsq. + + for (int j = 0; j < batchSize; ++j) + { + evdwlOld_j[j] = 0.0; + uCGnew_j[j] = 0.0; + fpair_j[j] = 0.0; + //delx_j[j] = 0.0; + //dely_j[j] = 0.0; + //delz_j[j] = 0.0; + //cutsq_j[j] = 0.0; + } + + int niters = 0; + + for (; (jptr < jnum) && (niters < batchSize); ++jptr) + { + const int j = d_neighbors(i,jptr) & NEIGHMASK; + + const double delx = xtmp - x(j,0); + const double dely = ytmp - x(j,1); + const double delz = ztmp - x(j,2); + + const double rsq = delx*delx + dely*dely + delz*delz; + const int jtype = type[j]; + + if (rsq < d_cutsq(itype,jtype)) + { + delx_j [niters] = delx; + dely_j [niters] = dely; + delz_j [niters] = delz; + cutsq_j[niters] = d_cutsq(itype,jtype); + + neigh_j[niters] = d_neighbors(i,jptr); + + //j_epsilon1[niters] = PairExp6ParamData.epsilon1[j]; + //j_alpha1[niters] = PairExp6ParamData.alpha1[j]; + //j_rm1[niters] = PairExp6ParamData.rm1[j]; + //j_mixWtSite1[niters] = PairExp6ParamData.mixWtSite1[j]; + //j_epsilon2[niters] = PairExp6ParamData.epsilon2[j]; + //j_alpha2[niters] = PairExp6ParamData.alpha2[j]; + //j_rm2[niters] = PairExp6ParamData.rm2[j]; + //j_mixWtSite2[niters] = PairExp6ParamData.mixWtSite2[j]; + //j_epsilonOld1[niters] = PairExp6ParamData.epsilonOld1[j]; + //j_alphaOld1[niters] = PairExp6ParamData.alphaOld1[j]; + //j_rmOld1[niters] = PairExp6ParamData.rmOld1[j]; + //j_mixWtSite1old[niters] = PairExp6ParamData.mixWtSite1old[j]; + //j_epsilonOld2[niters] = PairExp6ParamData.epsilonOld2[j]; + //j_alphaOld2[niters] = PairExp6ParamData.alphaOld2[j]; + //j_rmOld2[niters] = PairExp6ParamData.rmOld2[j]; + //j_mixWtSite2old[niters] = PairExp6ParamData.mixWtSite2old[j]; + + ++niters; + } + } + + // reduction here. + #pragma simd reduction(+: fx_i, fy_i, fz_i, uCG_i, uCGnew_i) reduction(|: hasError) + for (int jlane = 0; jlane < niters; jlane++) + { + int j = neigh_j[jlane]; + const double factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + const double delx = delx_j[jlane]; + const double dely = dely_j[jlane]; + const double delz = delz_j[jlane]; + + const double rsq = delx*delx + dely*dely + delz*delz; + // const int jtype = type[j]; + + // if (rsq < d_cutsq(itype,jtype)) // optimize + { + const double r2inv = 1.0/rsq; + const double r6inv = r2inv*r2inv*r2inv; + + const double r = sqrt(rsq); + const double rCut2inv = 1.0/ cutsq_j[jlane]; + const double rCut6inv = rCut2inv*rCut2inv*rCut2inv; + const double rCut = sqrt( cutsq_j[jlane] ); + const double rCutInv = 1.0/rCut; + + // + // A. Compute the exp-6 potential + // + + // A1. Get alpha, epsilon and rm for particle j + + const double epsilon1_j = PairExp6ParamData.epsilon1[j]; + const double alpha1_j = PairExp6ParamData.alpha1[j]; + const double rm1_j = PairExp6ParamData.rm1[j]; + const double mixWtSite1_j = PairExp6ParamData.mixWtSite1[j]; + const double epsilon2_j = PairExp6ParamData.epsilon2[j]; + const double alpha2_j = PairExp6ParamData.alpha2[j]; + const double rm2_j = PairExp6ParamData.rm2[j]; + const double mixWtSite2_j = PairExp6ParamData.mixWtSite2[j]; + const double epsilonOld1_j = PairExp6ParamData.epsilonOld1[j]; + const double alphaOld1_j = PairExp6ParamData.alphaOld1[j]; + const double rmOld1_j = PairExp6ParamData.rmOld1[j]; + const double mixWtSite1old_j = PairExp6ParamData.mixWtSite1old[j]; + const double epsilonOld2_j = PairExp6ParamData.epsilonOld2[j]; + const double alphaOld2_j = PairExp6ParamData.alphaOld2[j]; + const double rmOld2_j = PairExp6ParamData.rmOld2[j]; + const double mixWtSite2old_j = PairExp6ParamData.mixWtSite2old[j]; + //const double epsilon1_j = j_epsilon1[jlane]; + //const double alpha1_j = j_alpha1[jlane]; + //const double rm1_j = j_rm1[jlane]; + //const double mixWtSite1_j = j_mixWtSite1[jlane]; + //const double epsilon2_j = j_epsilon2[jlane]; + //const double alpha2_j = j_alpha2[jlane]; + //const double rm2_j = j_rm2[jlane]; + //const double mixWtSite2_j = j_mixWtSite2[jlane]; + //const double epsilonOld1_j = j_epsilonOld1[jlane]; + //const double alphaOld1_j = j_alphaOld1[jlane]; + //const double rmOld1_j = j_rmOld1[jlane]; + //const double mixWtSite1old_j = j_mixWtSite1old[jlane]; + //const double epsilonOld2_j = j_epsilonOld2[jlane]; + //const double alphaOld2_j = j_alphaOld2[jlane]; + //const double rmOld2_j = j_rmOld2[jlane]; + //const double mixWtSite2old_j = j_mixWtSite2old[jlane]; + + // A2. Apply Lorentz-Berthelot mixing rules for the i-j pair + const double alphaOld12_ij = sqrt(alphaOld1_i*alphaOld2_j); + const double rmOld12_ij = 0.5*(rmOld1_i + rmOld2_j); + const double epsilonOld12_ij = sqrt(epsilonOld1_i*epsilonOld2_j); + const double alphaOld21_ij = sqrt(alphaOld2_i*alphaOld1_j); + const double rmOld21_ij = 0.5*(rmOld2_i + rmOld1_j); + const double epsilonOld21_ij = sqrt(epsilonOld2_i*epsilonOld1_j); + + const double alpha12_ij = sqrt(alpha1_i*alpha2_j); + const double rm12_ij = 0.5*(rm1_i + rm2_j); + const double epsilon12_ij = sqrt(epsilon1_i*epsilon2_j); + const double alpha21_ij = sqrt(alpha2_i*alpha1_j); + const double rm21_ij = 0.5*(rm2_i + rm1_j); + const double epsilon21_ij = sqrt(epsilon2_i*epsilon1_j); + + double evdwlOldEXP6_12 = 0.0; + double evdwlOldEXP6_21 = 0.0; + double evdwlEXP6_12 = 0.0; + double evdwlEXP6_21 = 0.0; + double fpairOldEXP6_12 = 0.0; + double fpairOldEXP6_21 = 0.0; + + if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0) + { + hasError |= (alphaOld21_ij == 6.0 || alphaOld12_ij == 6.0); + + // A3. Compute some convenient quantities for evaluating the force + double rminv = 1.0/rmOld12_ij; + double buck1 = epsilonOld12_ij / (alphaOld12_ij - 6.0); + double rexp = expValue(alphaOld12_ij*(1.0-r*rminv)); + double rm2ij = rmOld12_ij*rmOld12_ij; + double rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + double rCutExp = expValue(alphaOld12_ij*(1.0-rCut*rminv)); + double buck2 = 6.0*alphaOld12_ij; + double urc = buck1*(6.0*rCutExp - alphaOld12_ij*rm6ij*rCut6inv); + double durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv); + double rin1 = shift*rmOld12_ij*func_rin(alphaOld12_ij); + + if(r < rin1){ + const double rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + const double rin6inv = 1.0/rin6; + + const double rin1exp = expValue(alphaOld12_ij*(1.0-rin1*rminv)); + + const double uin1 = buck1*(6.0*rin1exp - alphaOld12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + const double win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + const double aRep = win1*__powint<12>(rin1,nRep)/nRep; + + const double uin1rep = aRep/__powint<12>(rin1,nRep); + + const double forceExp6 = double(nRep)*aRep/__powint<12>(r,nRep); + fpairOldEXP6_12 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_12 = uin1 - uin1rep + aRep/__powint<12>(r,nRep); + } else { + const double forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc; + fpairOldEXP6_12 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_12 = buck1*(6.0*rexp - alphaOld12_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rmOld21_ij; + buck1 = epsilonOld21_ij / (alphaOld21_ij - 6.0); + buck2 = 6.0*alphaOld21_ij; + rexp = expValue(alphaOld21_ij*(1.0-r*rminv)); + rm2ij = rmOld21_ij*rmOld21_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alphaOld21_ij*(1.0-rCut*rminv)); + buck2 = 6.0*alphaOld21_ij; + urc = buck1*(6.0*rCutExp - alphaOld21_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rmOld21_ij*func_rin(alphaOld21_ij); + + if(r < rin1){ + const double rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + const double rin6inv = 1.0/rin6; + + const double rin1exp = expValue(alphaOld21_ij*(1.0-rin1*rminv)); + + const double uin1 = buck1*(6.0*rin1exp - alphaOld21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + const double win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + const double aRep = win1*__powint<12>(rin1,nRep)/nRep; + + const double uin1rep = aRep/__powint<12>(rin1,nRep); + + const double forceExp6 = double(nRep)*aRep/__powint<12>(r,nRep); + fpairOldEXP6_21 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_21 = uin1 - uin1rep + aRep/__powint<12>(r,nRep); + } else { + const double forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc; + fpairOldEXP6_21 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_21 = buck1*(6.0*rexp - alphaOld21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + double evdwlOld; + if (Site1EqSite2) + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12; + else + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*evdwlOldEXP6_21; + + evdwlOld *= factor_lj; + + uCG_i += 0.5*evdwlOld; + + evdwlOld_j[jlane] = evdwlOld; + } + + if(rm12_ij!=0.0 && rm21_ij!=0.0) + { + hasError |= (alpha21_ij == 6.0 || alpha12_ij == 6.0); + + // A3. Compute some convenient quantities for evaluating the force + double rminv = 1.0/rm12_ij; + double buck1 = epsilon12_ij / (alpha12_ij - 6.0); + double buck2 = 6.0*alpha12_ij; + double rexp = expValue(alpha12_ij*(1.0-r*rminv)); + double rm2ij = rm12_ij*rm12_ij; + double rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + double rCutExp = expValue(alpha12_ij*(1.0-rCut*rminv)); + double urc = buck1*(6.0*rCutExp - alpha12_ij*rm6ij*rCut6inv); + double durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv); + double rin1 = shift*rm12_ij*func_rin(alpha12_ij); + + if(r < rin1){ + const double rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + const double rin6inv = 1.0/rin6; + + const double rin1exp = expValue(alpha12_ij*(1.0-rin1*rminv)); + + const double uin1 = buck1*(6.0*rin1exp - alpha12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + const double win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + const double aRep = win1*__powint<12>(rin1,nRep)/nRep; + + const double uin1rep = aRep/__powint<12>(rin1,nRep); + + evdwlEXP6_12 = uin1 - uin1rep + aRep/__powint<12>(r,nRep); + } else { + evdwlEXP6_12 = buck1*(6.0*rexp - alpha12_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + rminv = 1.0/rm21_ij; + buck1 = epsilon21_ij / (alpha21_ij - 6.0); + buck2 = 6.0*alpha21_ij; + rexp = expValue(alpha21_ij*(1.0-r*rminv)); + rm2ij = rm21_ij*rm21_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alpha21_ij*(1.0-rCut*rminv)); + urc = buck1*(6.0*rCutExp - alpha21_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rm21_ij*func_rin(alpha21_ij); + + if(r < rin1){ + const double rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + const double rin6inv = 1.0/rin6; + + const double rin1exp = expValue(alpha21_ij*(1.0-rin1*rminv)); + + const double uin1 = buck1*(6.0*rin1exp - alpha21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + const double win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + const double aRep = win1*__powint<12>(rin1,nRep)/nRep; + + const double uin1rep = aRep/__powint<12>(rin1,nRep); + + evdwlEXP6_21 = uin1 - uin1rep + aRep/__powint<12>(r,nRep); + } else { + evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + } + + // + // Apply Mixing Rule to get the overall force for the CG pair + // + double fpair; + if (Site1EqSite2) + fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12; + else + fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21; + + double evdwl; + if (Site1EqSite2) + evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12; + else + evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21; + + evdwl *= factor_lj; + + fpair_j[jlane] = fpair; + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + + uCGnew_i += 0.5*evdwl; + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)) + uCGnew_j[jlane] = 0.5*evdwl; + + } // if rsq < cutsq + + } // end jlane loop. + + for (int jlane = 0; jlane < niters; jlane++) + { + const int j = neigh_j[jlane] & NEIGHMASK; + + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) + if (UseAtomics) + a_uCG(j) += 0.5*evdwlOld_j[jlane]; + else + t_uCG(tid,j) += 0.5*evdwlOld_j[jlane]; + + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) + if (UseAtomics) + a_uCGnew(j) += uCGnew_j[jlane]; + else + t_uCGnew(tid,j) += uCGnew_j[jlane]; + + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { + if (UseAtomics) + { + a_f(j,0) -= delx_j[jlane]*fpair_j[jlane]; + a_f(j,1) -= dely_j[jlane]*fpair_j[jlane]; + a_f(j,2) -= delz_j[jlane]*fpair_j[jlane]; + } + else + { + t_f(tid,j,0) -= delx_j[jlane]*fpair_j[jlane]; + t_f(tid,j,1) -= dely_j[jlane]*fpair_j[jlane]; + t_f(tid,j,2) -= delz_j[jlane]*fpair_j[jlane]; + } + } + + double evdwl = evdwlOld_j[jlane]; + if (EVFLAG) + ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair_j[jlane],delx_j[jlane],dely_j[jlane],delz_j[jlane]); + } + } + + if (hasError) + k_error_flag.d_view() = 1; + + if (UseAtomics) + { + a_f(i,0) += fx_i; + a_f(i,1) += fy_i; + a_f(i,2) += fz_i; + a_uCG(i) += uCG_i; + a_uCGnew(i) += uCGnew_i; + } + else + { + t_f(tid,i,0) += fx_i; + t_f(tid,i,1) += fy_i; + t_f(tid,i,2) += fz_i; + t_uCG(tid,i) += uCG_i; + t_uCGnew(tid,i) += uCGnew_i; + } +} + template template KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index ebbc26ea20..6899e5ff62 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -91,6 +91,10 @@ class PairExp6rxKokkos : public PairExp6rx { KOKKOS_INLINE_FUNCTION void operator()(TagPairExp6rxComputeNoAtomics, const int&, EV_FLOAT&) const; + template + KOKKOS_INLINE_FUNCTION + void vectorized_operator(const int&, EV_FLOAT&) const; + template KOKKOS_INLINE_FUNCTION void operator()(TagPairExp6rxComputeNoAtomics, const int&) const; -- GitLab From 75670244bb5d30c407e8fc3635f06cf9b08ba817 Mon Sep 17 00:00:00 2001 From: "Christopher P. Stone" Date: Fri, 17 Mar 2017 17:02:47 -0400 Subject: [PATCH 210/337] Added ONE-TYPE template capability to vectorized_operator and cleaned up timers. --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 98 +++++++++++------------------- src/KOKKOS/pair_exp6_rx_kokkos.h | 2 +- 2 files changed, 37 insertions(+), 63 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 85d919091f..5c74cba8c7 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -348,8 +348,8 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) copymode = 0; - TimerType t_stop = getTimeStamp(); - printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); + //TimerType t_stop = getTimeStamp(); + //printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); } template @@ -379,10 +379,17 @@ KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii, EV_FLOAT& ev) const { { + const bool one_type = (atom->ntypes == 1); if (isite1 == isite2) - this->vectorized_operator(ii, ev); + if (one_type) + this->vectorized_operator(ii, ev); + else + this->vectorized_operator(ii, ev); else - this->vectorized_operator(ii, ev); + if (one_type) + this->vectorized_operator(ii, ev); + else + this->vectorized_operator(ii, ev); return; } @@ -743,10 +750,17 @@ KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics, const int &ii, EV_FLOAT& ev) const { { + const bool one_type = (atom->ntypes == 1); if (isite1 == isite2) - this->vectorized_operator(ii, ev); + if (one_type) + this->vectorized_operator(ii, ev); + else + this->vectorized_operator(ii, ev); else - this->vectorized_operator(ii, ev); + if (one_type) + this->vectorized_operator(ii, ev); + else + this->vectorized_operator(ii, ev); return; } @@ -1109,7 +1123,7 @@ double __powint(const double& x, const int) } template - template + template KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& ev) const { @@ -1157,6 +1171,12 @@ void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& const double rmOld2_i = PairExp6ParamData.rmOld2[i]; const double mixWtSite2old_i = PairExp6ParamData.mixWtSite2old[i]; + const double cutsq_type11 = d_cutsq(1,1); + const double rCut2inv_type11 = 1.0/ cutsq_type11; + const double rCut6inv_type11 = rCut2inv_type11*rCut2inv_type11*rCut2inv_type11; + const double rCut_type11 = sqrt( cutsq_type11 ); + const double rCutInv_type11 = 1.0/rCut_type11; + // Do error testing locally. bool hasError = false; @@ -1171,22 +1191,6 @@ void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& double dely_j[batchSize]; double delz_j[batchSize]; double cutsq_j[batchSize]; - //double j_epsilon1[batchSize] ; - //double j_alpha1[batchSize] ; - //double j_rm1[batchSize] ; - //double j_mixWtSite1[batchSize] ; - //double j_epsilon2[batchSize] ; - //double j_alpha2[batchSize] ; - //double j_rm2[batchSize] ; - //double j_mixWtSite2[batchSize] ; - //double j_epsilonOld1[batchSize] ; - //double j_alphaOld1[batchSize] ; - //double j_rmOld1[batchSize] ; - //double j_mixWtSite1old[batchSize] ; - //double j_epsilonOld2[batchSize] ; - //double j_alphaOld2[batchSize] ; - //double j_rmOld2[batchSize] ; - //double j_mixWtSite2old[batchSize] ; for (int jptr = 0; jptr < jnum; ) { @@ -1217,32 +1221,18 @@ void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& const double rsq = delx*delx + dely*dely + delz*delz; const int jtype = type[j]; - if (rsq < d_cutsq(itype,jtype)) + const double cutsq_ij = (OneType) ? cutsq_type11 : d_cutsq(itype,jtype); + + if (rsq < cutsq_ij) { delx_j [niters] = delx; dely_j [niters] = dely; delz_j [niters] = delz; - cutsq_j[niters] = d_cutsq(itype,jtype); + if (OneType == false) + cutsq_j[niters] = cutsq_ij; neigh_j[niters] = d_neighbors(i,jptr); - //j_epsilon1[niters] = PairExp6ParamData.epsilon1[j]; - //j_alpha1[niters] = PairExp6ParamData.alpha1[j]; - //j_rm1[niters] = PairExp6ParamData.rm1[j]; - //j_mixWtSite1[niters] = PairExp6ParamData.mixWtSite1[j]; - //j_epsilon2[niters] = PairExp6ParamData.epsilon2[j]; - //j_alpha2[niters] = PairExp6ParamData.alpha2[j]; - //j_rm2[niters] = PairExp6ParamData.rm2[j]; - //j_mixWtSite2[niters] = PairExp6ParamData.mixWtSite2[j]; - //j_epsilonOld1[niters] = PairExp6ParamData.epsilonOld1[j]; - //j_alphaOld1[niters] = PairExp6ParamData.alphaOld1[j]; - //j_rmOld1[niters] = PairExp6ParamData.rmOld1[j]; - //j_mixWtSite1old[niters] = PairExp6ParamData.mixWtSite1old[j]; - //j_epsilonOld2[niters] = PairExp6ParamData.epsilonOld2[j]; - //j_alphaOld2[niters] = PairExp6ParamData.alphaOld2[j]; - //j_rmOld2[niters] = PairExp6ParamData.rmOld2[j]; - //j_mixWtSite2old[niters] = PairExp6ParamData.mixWtSite2old[j]; - ++niters; } } @@ -1268,10 +1258,10 @@ void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& const double r6inv = r2inv*r2inv*r2inv; const double r = sqrt(rsq); - const double rCut2inv = 1.0/ cutsq_j[jlane]; - const double rCut6inv = rCut2inv*rCut2inv*rCut2inv; - const double rCut = sqrt( cutsq_j[jlane] ); - const double rCutInv = 1.0/rCut; + const double rCut2inv = (OneType) ? rCut2inv_type11 : (1.0/ cutsq_j[jlane]); + const double rCut6inv = (OneType) ? rCut6inv_type11 : (rCut2inv*rCut2inv*rCut2inv); + const double rCut = (OneType) ? rCut_type11 : (sqrt( cutsq_j[jlane] )); + const double rCutInv = (OneType) ? rCutInv_type11 : (1.0/rCut); // // A. Compute the exp-6 potential @@ -1295,22 +1285,6 @@ void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& const double alphaOld2_j = PairExp6ParamData.alphaOld2[j]; const double rmOld2_j = PairExp6ParamData.rmOld2[j]; const double mixWtSite2old_j = PairExp6ParamData.mixWtSite2old[j]; - //const double epsilon1_j = j_epsilon1[jlane]; - //const double alpha1_j = j_alpha1[jlane]; - //const double rm1_j = j_rm1[jlane]; - //const double mixWtSite1_j = j_mixWtSite1[jlane]; - //const double epsilon2_j = j_epsilon2[jlane]; - //const double alpha2_j = j_alpha2[jlane]; - //const double rm2_j = j_rm2[jlane]; - //const double mixWtSite2_j = j_mixWtSite2[jlane]; - //const double epsilonOld1_j = j_epsilonOld1[jlane]; - //const double alphaOld1_j = j_alphaOld1[jlane]; - //const double rmOld1_j = j_rmOld1[jlane]; - //const double mixWtSite1old_j = j_mixWtSite1old[jlane]; - //const double epsilonOld2_j = j_epsilonOld2[jlane]; - //const double alphaOld2_j = j_alphaOld2[jlane]; - //const double rmOld2_j = j_rmOld2[jlane]; - //const double mixWtSite2old_j = j_mixWtSite2old[jlane]; // A2. Apply Lorentz-Berthelot mixing rules for the i-j pair const double alphaOld12_ij = sqrt(alphaOld1_i*alphaOld2_j); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 6899e5ff62..9f38732c32 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -91,7 +91,7 @@ class PairExp6rxKokkos : public PairExp6rx { KOKKOS_INLINE_FUNCTION void operator()(TagPairExp6rxComputeNoAtomics, const int&, EV_FLOAT&) const; - template + template KOKKOS_INLINE_FUNCTION void vectorized_operator(const int&, EV_FLOAT&) const; -- GitLab From 0cd3f0cd63f2305d2408bea36a18302ee11d9326 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Mar 2017 19:11:39 -0400 Subject: [PATCH 211/337] USER-DPD: bugfix for npair_half_bin_newton_ssa when bonds are involved. Only locals have valid special[] arrays, so when finding neighbors of ghosts, we have to swap the arguments to find_special(). --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 21 ++++++++++----------- 1 file changed, 10 insertions(+), 11 deletions(-) diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index ab439d3731..a6479d4c4f 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -250,11 +250,6 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; - if (moltemplate) { - imol = molindex[i]; - iatom = molatom[i]; - tagprev = tag[i] - iatom - 1; - } ibin = coord2bin(x[i],xbin,ybin,zbin); @@ -281,12 +276,16 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) if (rsq <= cutneighsq[itype][jtype]) { if (molecular) { if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; + which = find_special(special[j],nspecial[j],tag[i]); + else { + int jmol = molindex[j]; + if (jmol >= 0) { + int jatom = molatom[j]; + which = find_special(onemols[jmol]->special[jatom], + onemols[jmol]->nspecial[jatom], + tag[i] - (tag[j] - jatom - 1)); + } else which = 0; + } if (which == 0) neighptr[n++] = j; else if (domain->minimum_image_check(delx,dely,delz)) neighptr[n++] = j; -- GitLab From fff43a4604a29de23f23f066027b5f8e41cd33f4 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Mar 2017 19:33:04 -0400 Subject: [PATCH 212/337] USER-DPD Kokkos: bugfix for npair_ssa_kokkos.cpp corresponding to 0cd3f0cd --- src/KOKKOS/npair_ssa_kokkos.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index a9b59bfc96..7b5a569051 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -515,11 +515,11 @@ void NPairSSAKokkosExecute::build_ghosts() if(rsq <= cutneighsq(itype,jtype)) { if (molecular) { if (!moltemplate) - which = find_special(i,j); - /* else if (imol >= 0) */ - /* which = find_special(onemols[imol]->special[iatom], */ - /* onemols[imol]->nspecial[iatom], */ - /* tag[j]-tagprev); */ + which = find_special(j,i); + /* else if (jmol >= 0) */ + /* which = find_special(onemols[jmol]->special[jatom], */ + /* onemols[jmol]->nspecial[jatom], */ + /* tag[i]-jtagprev); */ /* else which = 0; */ if (which == 0){ if(n Date: Sun, 19 Mar 2017 21:12:52 -0400 Subject: [PATCH 213/337] USER-DPD Kokkos: bugfix, add a misisng line of code in pair_exp6_rx_kokkos.cpp --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index abc158d72c..23fb4f59e5 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -917,6 +917,7 @@ void PairExp6rxKokkos::getMixingWeights(int id,double &epsilon1,doub nMoleculesOld2 = dvector(ispecies+nspecies,id); nMolecules2 = dvector(ispecies,id); fractionOld2 = dvector(ispecies+nspecies,id)/nTotalold; + fraction2 = nMolecules2/nTotal; } // If Site1 or Site2 matches is a fluid, then compute the paramters -- GitLab From 3c91f9734dbb97f293718b0c3f5e5d5d98accc38 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 21 Mar 2017 17:12:09 -0400 Subject: [PATCH 214/337] make RK solver check in fix_rx_kokkos.cpp be as lenient as in fix_rx.cpp NOTE: the (y < -MY_EPSILON) test was too strict, but don't know by how much This needs to be revisited before merging back to LAMMPS master. --- src/KOKKOS/fix_rx_kokkos.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index ac81e5c2a7..d994b2c5d1 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -1389,9 +1389,9 @@ void FixRxKokkos::operator()(Tag_FixRxKokkos_solveSystemsone(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + //error->one(FLERR,"Computed concentration in RK solver is < -1.0e-10"); k_error_flag.d_view() = 2; // This should be an atomic update. } @@ -1599,9 +1599,9 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF // Store the solution back in dvector. for (int ispecies = 0; ispecies < nspecies; ispecies++) { - if (y[ispecies] < -MY_EPSILON) + if (y[ispecies] < -1.0e-10) { - //error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + //error->one(FLERR,"Computed concentration in RK solver is < -1.0e-10"); k_error_flag.d_view() = 2; // This should be an atomic update. } @@ -1639,7 +1639,7 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF k_error_flag.template modify(); k_error_flag.template sync(); if (k_error_flag.h_view() == 2) - error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + error->one(FLERR,"Computed concentration in RK solver is < -1.0e-10"); // Signal that dvector has been modified on this execution space. atomKK->modified( execution_space, DVECTOR_MASK ); -- GitLab From b418b46a03acf427c5d9eb015d1ea202557caed8 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 26 Mar 2017 23:07:48 -0400 Subject: [PATCH 215/337] USER-DPD: bugfix for an array that changed length in the non-kokkos version. --- src/KOKKOS/npair_ssa_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 7b5a569051..699c2d3269 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -122,8 +122,8 @@ void NPairSSAKokkos::copy_stencil_info() NStencilSSA *ns_ssa = dynamic_cast(ns); if (!ns_ssa) error->one(FLERR, "NStencil wasn't a NStencilSSA object"); - k_nstencil_ssa = DAT::tdual_int_1d("NPairSSAKokkos:nstencil_ssa",8); - for (int k = 0; k < 8; ++k) { + k_nstencil_ssa = DAT::tdual_int_1d("NPairSSAKokkos:nstencil_ssa",5); + for (int k = 0; k < 5; ++k) { k_nstencil_ssa.h_view(k) = ns_ssa->nstencil_ssa[k]; } k_nstencil_ssa.modify(); -- GitLab From 5f0823172c4a2f76f6385e011e90876a08e7390c Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 27 Mar 2017 06:35:19 -0400 Subject: [PATCH 216/337] Make read_restart properly size the atom_vec_* data when reading via mpiio --- src/read_restart.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 6a950353ef..92d21a7062 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -208,6 +208,7 @@ void ReadRestart::command(int narg, char **arg) mpiio->read((headerOffset+assignedChunkOffset),assignedChunkSize,buf); mpiio->close(); + if (assignedChunkSize > atom->nmax) avec->grow(assignedChunkSize); m = 0; while (m < assignedChunkSize) m += avec->unpack_restart(&buf[m]); } -- GitLab From 28784a4ce2de90728365717a768c5d0f5b17772a Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 27 Mar 2017 08:38:40 -0500 Subject: [PATCH 217/337] Now with the correct math, make read_restart properly size the atom_vec_* data --- src/read_restart.cpp | 19 +++++++++++++++++-- 1 file changed, 17 insertions(+), 2 deletions(-) diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 92d21a7062..f29a603ef6 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -207,8 +207,23 @@ void ReadRestart::command(int narg, char **arg) memory->create(buf,assignedChunkSize,"read_restart:buf"); mpiio->read((headerOffset+assignedChunkOffset),assignedChunkSize,buf); mpiio->close(); - - if (assignedChunkSize > atom->nmax) avec->grow(assignedChunkSize); + if (!nextra) { // We can actually calculate number of atoms from assignedChunkSize + atom->nlocal = 1; // temporarily claim there is one atom... + int perAtomSize = avec->size_restart(); // ...so we can get its size + atom->nlocal = 0; // restore nlocal to zero atoms + int atomCt = (int) (assignedChunkSize / perAtomSize); +#ifdef DEBUG_ME_NOTNOW +fprintf(stdout, "ReadRestart::command %04d: pAS %d, aCt %d, nmax %d, chunckSize %12.0f, %12.0f\n" + ,me + ,perAtomSize + ,atomCt + ,atom->nmax + ,(double) assignedChunkSize + ,((double) perAtomSize) * atomCt +); +#endif + if (atomCt > atom->nmax) avec->grow(atomCt); + } m = 0; while (m < assignedChunkSize) m += avec->unpack_restart(&buf[m]); } -- GitLab From 0463923e330b070e578a38f7a2a0eda2b033c8c4 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 27 Mar 2017 10:41:32 -0500 Subject: [PATCH 218/337] USER-DPD Kokkos: tighten up the SSA data allocation to what is needed. A future version was planned to use more space for a ghost work queue. --- src/KOKKOS/npair_ssa_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 699c2d3269..59470189bc 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -205,7 +205,7 @@ void NPairSSAKokkos::build(NeighList *list_) { NeighListKokkos* list = (NeighListKokkos*) list_; const int nlocal = includegroup?atom->nfirst:atom->nlocal; - const int nl_size = (nlocal + atom->nghost) * 4; + const int nl_size = (nlocal * 4) + atom->nghost; list->grow(nl_size); // Make special larger SSA neighbor list ssa_phaseCt = sz1*sy1*sx1; -- GitLab From 661bd37e15bcb83266dbd28b294889fe0ece9554 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 27 Mar 2017 14:53:48 -0500 Subject: [PATCH 219/337] Make read_restart evenly divide the work of reading when using mpiio. Currently only affects restart files written without any per-atom fix data. --- src/read_restart.cpp | 92 +++++++++++++++++++++++++++++++++----------- 1 file changed, 70 insertions(+), 22 deletions(-) diff --git a/src/read_restart.cpp b/src/read_restart.cpp index f29a603ef6..331a5d6cda 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -212,7 +212,8 @@ void ReadRestart::command(int narg, char **arg) int perAtomSize = avec->size_restart(); // ...so we can get its size atom->nlocal = 0; // restore nlocal to zero atoms int atomCt = (int) (assignedChunkSize / perAtomSize); -#ifdef DEBUG_ME_NOTNOW +//#define DEBUG_PRE_GROW +#ifdef DEBUG_PRE_GROW fprintf(stdout, "ReadRestart::command %04d: pAS %d, aCt %d, nmax %d, chunckSize %12.0f, %12.0f\n" ,me ,perAtomSize @@ -1026,6 +1027,7 @@ void ReadRestart::file_layout() // if the number of ranks that did the writing is different if (me == 0) { + int ndx; int *all_written_send_sizes; memory->create(all_written_send_sizes,nprocs_file, "write_restart:all_written_send_sizes"); @@ -1035,30 +1037,76 @@ void ReadRestart::file_layout() fread(all_written_send_sizes,sizeof(int),nprocs_file,fp); - int init_chunk_number = nprocs_file/nprocs; - int num_extra_chunks = nprocs_file - (nprocs*init_chunk_number); + if ((nprocs != nprocs_file) && !(atom->nextra_store)) { + // nprocs differ, but atom sizes are fixed length, yeah! + atom->nlocal = 1; // temporarily claim there is one atom... + int perAtomSize = atom->avec->size_restart(); // ...so we can get its size + atom->nlocal = 0; // restore nlocal to zero atoms - for (int i = 0; i < nprocs; i++) { - if (i < num_extra_chunks) - nproc_chunk_number[i] = init_chunk_number+1; - else - nproc_chunk_number[i] = init_chunk_number; - } - - int all_written_send_sizes_index = 0; - bigint current_offset = 0; - for (int i=0;inatoms + ,(double) base_ct + ,(double) leftover_ct + ,nprocs + ,nprocs_file + ,(total_size == (total_ct * perAtomSize)) ? ' ' : 'E' + ,(total_ct == (base_ct * nprocs + leftover_ct)) ? ' ' : 'F' +); +#endif + } else { // Bummer, we have to read in based on how it was written + int init_chunk_number = nprocs_file/nprocs; + int num_extra_chunks = nprocs_file - (nprocs*init_chunk_number); + + for (int i = 0; i < nprocs; i++) { + if (i < num_extra_chunks) + nproc_chunk_number[i] = init_chunk_number+1; + else + nproc_chunk_number[i] = init_chunk_number; } + int all_written_send_sizes_index = 0; + bigint current_offset = 0; + for (int i=0;idestroy(all_written_send_sizes); memory->destroy(nproc_chunk_number); -- GitLab From 20ae05055dbb04054f0c1c6a0b4cda3260d7fbad Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 28 Mar 2017 11:38:26 -0600 Subject: [PATCH 220/337] fix memory leak via NeighListKokkos::clean_copy() There were several clean_copy() calls in pair styles *outside device code*. They seem to have been left over from an abandoned effort to copy the Kokkos neighbor list as a member of the pair style, instead of copying out the individual views needed. These leftover clean_copy() calls were setting pointers to NULL that had not been freed, leading to large memory leaks. I've removed the clean_copy() function entirely, and replaced it with the copymode flag system used in many other Kokkos objects. The copymode flag is only set to one in functors that hold copies of the neighbor list. --- src/KOKKOS/fix_qeq_reax_kokkos.cpp | 2 -- src/KOKKOS/fix_shardlow_kokkos.cpp | 2 -- src/KOKKOS/neigh_list_kokkos.cpp | 19 ++++++------------- src/KOKKOS/neigh_list_kokkos.h | 7 +------ src/KOKKOS/npair_kokkos.h | 2 +- src/KOKKOS/npair_ssa_kokkos.h | 2 +- src/KOKKOS/pair_coul_dsf_kokkos.cpp | 3 --- src/KOKKOS/pair_coul_wolf_kokkos.cpp | 3 --- src/KOKKOS/pair_eam_alloy_kokkos.cpp | 3 --- src/KOKKOS/pair_eam_fs_kokkos.cpp | 3 --- src/KOKKOS/pair_eam_kokkos.cpp | 5 +---- src/KOKKOS/pair_kokkos.h | 4 ++-- src/KOKKOS/pair_reax_c_kokkos.cpp | 3 --- src/KOKKOS/pair_sw_kokkos.cpp | 1 - src/KOKKOS/pair_tersoff_kokkos.cpp | 1 - src/KOKKOS/pair_tersoff_mod_kokkos.cpp | 1 - src/KOKKOS/pair_tersoff_zbl_kokkos.cpp | 1 - src/neigh_list.cpp | 2 ++ src/neigh_list.h | 3 ++- 19 files changed, 16 insertions(+), 51 deletions(-) diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index 3b8d5a85ea..fbc6e0a298 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -217,8 +217,6 @@ void FixQEqReaxKokkos::pre_force(int vflag) d_ilist = k_list->d_ilist; inum = list->inum; - k_list->clean_copy(); - //cleanup_copy(); copymode = 1; int teamsize = TEAMSIZE; diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index bf026552fa..676df07b61 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -624,8 +624,6 @@ void FixShardlowKokkos::initial_integrate(int vflag) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); - //cleanup_copy(); copymode = 1; dtsqrt = sqrt(update->dt); diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index b1b4e4467a..caf2dfee56 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -22,21 +22,14 @@ enum{NSQ,BIN,MULTI}; /* ---------------------------------------------------------------------- */ template -void NeighListKokkos::clean_copy() +NeighListKokkos::NeighListKokkos(class LAMMPS *lmp):NeighList(lmp) { - ilist = NULL; - numneigh = NULL; - firstneigh = NULL; - firstdouble = NULL; - dnum = 0; - iskip = NULL; - ijskip = NULL; - - ipage = NULL; - dpage = NULL; - + _stride = 1; + maxneighs = 16; + kokkos = 1; maxatoms = 0; -} + execution_space = ExecutionSpaceFromDevice::space; +}; /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index cece97197d..1c433f321c 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -68,18 +68,13 @@ class NeighListKokkos: public NeighList { public: int maxneighs; - void clean_copy(); void grow(int nmax); typename ArrayTypes::t_neighbors_2d d_neighbors; typename DAT::tdual_int_1d k_ilist; // local indices of I atoms typename ArrayTypes::t_int_1d d_ilist; typename ArrayTypes::t_int_1d d_numneigh; // # of J neighs for each I - NeighListKokkos(class LAMMPS *lmp): - NeighList(lmp) {_stride = 1; maxneighs = 16; kokkos = 1; maxatoms = 0; - execution_space = ExecutionSpaceFromDevice::space; - }; - ~NeighListKokkos() {numneigh = NULL; ilist = NULL;}; + NeighListKokkos(class LAMMPS *lmp); KOKKOS_INLINE_FUNCTION AtomNeighbors get_neighbors(const int &i) const { diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index b31ef2ebbf..ab094e68eb 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -265,7 +265,7 @@ class NeighborKokkosExecute h_new_maxneighs() = neigh_list.maxneighs; }; - ~NeighborKokkosExecute() {neigh_list.clean_copy();}; + ~NeighborKokkosExecute() {neigh_list.copymode = 1;}; template KOKKOS_FUNCTION diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index e38d648984..96efd7404b 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -287,7 +287,7 @@ class NPairSSAKokkosExecute h_new_maxneighs() = neigh_list.maxneighs; }; - ~NPairSSAKokkosExecute() {neigh_list.clean_copy();}; + ~NPairSSAKokkosExecute() {neigh_list.copymode = 1;}; void build_locals(); void build_ghosts(); diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp index f2063bdc08..e6f5407f2d 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp @@ -120,9 +120,6 @@ void PairCoulDSFKokkos::compute(int eflag_in, int vflag_in) int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // loop over neighbors of my atoms diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp index 8049ba0031..75177e2d81 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp @@ -121,9 +121,6 @@ void PairCoulWolfKokkos::compute(int eflag_in, int vflag_in) int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // loop over neighbors of my atoms diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 45c320bc51..acf9b27963 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -122,9 +122,6 @@ void PairEAMAlloyKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // zero out density diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index b9fa82740a..a31263dfcd 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -122,9 +122,6 @@ void PairEAMFSKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // zero out density diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index e4128de722..006c9582c5 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -117,9 +117,6 @@ void PairEAMKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // zero out density @@ -870,4 +867,4 @@ template class PairEAMKokkos; #ifdef KOKKOS_HAVE_CUDA template class PairEAMKokkos; #endif -} \ No newline at end of file +} diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index 1e01b3df15..b0614a934b 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -87,7 +87,7 @@ struct PairComputeFunctor { vatom(c.d_vatom),list(*list_ptr) {}; // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - ~PairComputeFunctor() {c.cleanup_copy();list.clean_copy();}; + ~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;}; KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { return j >> SBBITS & 3; @@ -344,7 +344,7 @@ struct PairComputeFunctor { PairComputeFunctor(PairStyle* c_ptr, NeighListKokkos* list_ptr): c(*c_ptr),list(*list_ptr) {}; - ~PairComputeFunctor() {c.cleanup_copy();list.clean_copy();}; + ~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;}; KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { return j >> SBBITS & 3; diff --git a/src/KOKKOS/pair_reax_c_kokkos.cpp b/src/KOKKOS/pair_reax_c_kokkos.cpp index acf9c754cd..87915dce3e 100644 --- a/src/KOKKOS/pair_reax_c_kokkos.cpp +++ b/src/KOKKOS/pair_reax_c_kokkos.cpp @@ -709,8 +709,6 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); - if (eflag_global) { for (int i = 0; i < 14; i++) pvector[i] = 0.0; @@ -4012,7 +4010,6 @@ void PairReaxCKokkos::FindBond(int &numbonds) const int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); d_ilist = k_list->d_ilist; - k_list->clean_copy(); numbonds = 0; PairReaxCKokkosFindBondFunctor find_bond_functor(this); diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index a8950a0c79..e5c947cc8e 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -115,7 +115,6 @@ void PairSWKokkos::compute(int eflag_in, int vflag_in) d_numneigh = k_list->d_numneigh; d_neighbors = k_list->d_neighbors; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index 75280c8f7c..833c815ad9 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -200,7 +200,6 @@ void PairTersoffKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index d16a7fc4d7..d77ba2f141 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -200,7 +200,6 @@ void PairTersoffMODKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index e9bae49fb7..040d8c5230 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -214,7 +214,6 @@ void PairTersoffZBLKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index 6376637832..dde544a69f 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -48,6 +48,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) ghost = 0; ssa = 0; copy = 0; + copymode = 0; dnum = 0; // ptrs @@ -86,6 +87,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) NeighList::~NeighList() { + if (copymode) return; if (!copy) { memory->destroy(ilist); memory->destroy(numneigh); diff --git a/src/neigh_list.h b/src/neigh_list.h index bef512512c..4010a68857 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -34,7 +34,8 @@ class NeighList : protected Pointers { int occasional; // 0 if build every reneighbor, 1 if not int ghost; // 1 if list stores neighbors of ghosts int ssa; // 1 if list stores Shardlow data - int copy; // 1 if this list copied from another list + int copy; // 1 if this list is (host) copied from another list + int copymode; // 1 if this is a Kokkos on-device copy int dnum; // # of doubles per neighbor, 0 if none // data structs to store neighbor pairs I,J and associated values -- GitLab From b3d6d9f8cf3e66437c7471a214fb668a7601c9fd Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 28 Mar 2017 11:38:26 -0600 Subject: [PATCH 221/337] fix memory leak via NeighListKokkos::clean_copy() There were several clean_copy() calls in pair styles *outside device code*. They seem to have been left over from an abandoned effort to copy the Kokkos neighbor list as a member of the pair style, instead of copying out the individual views needed. These leftover clean_copy() calls were setting pointers to NULL that had not been freed, leading to large memory leaks. I've removed the clean_copy() function entirely, and replaced it with the copymode flag system used in many other Kokkos objects. The copymode flag is only set to one in functors that hold copies of the neighbor list. --- src/KOKKOS/fix_qeq_reax_kokkos.cpp | 2 -- src/KOKKOS/fix_shardlow_kokkos.cpp | 2 -- src/KOKKOS/neigh_list_kokkos.cpp | 19 ++++++------------- src/KOKKOS/neigh_list_kokkos.h | 7 +------ src/KOKKOS/npair_kokkos.h | 2 +- src/KOKKOS/npair_ssa_kokkos.h | 2 +- src/KOKKOS/pair_coul_dsf_kokkos.cpp | 3 --- src/KOKKOS/pair_coul_wolf_kokkos.cpp | 3 --- src/KOKKOS/pair_eam_alloy_kokkos.cpp | 3 --- src/KOKKOS/pair_eam_fs_kokkos.cpp | 3 --- src/KOKKOS/pair_eam_kokkos.cpp | 5 +---- src/KOKKOS/pair_kokkos.h | 4 ++-- src/KOKKOS/pair_reax_c_kokkos.cpp | 3 --- src/KOKKOS/pair_sw_kokkos.cpp | 1 - src/KOKKOS/pair_tersoff_kokkos.cpp | 1 - src/KOKKOS/pair_tersoff_mod_kokkos.cpp | 1 - src/KOKKOS/pair_tersoff_zbl_kokkos.cpp | 1 - src/neigh_list.cpp | 2 ++ src/neigh_list.h | 3 ++- 19 files changed, 16 insertions(+), 51 deletions(-) diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index 3b8d5a85ea..fbc6e0a298 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -217,8 +217,6 @@ void FixQEqReaxKokkos::pre_force(int vflag) d_ilist = k_list->d_ilist; inum = list->inum; - k_list->clean_copy(); - //cleanup_copy(); copymode = 1; int teamsize = TEAMSIZE; diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index bf026552fa..676df07b61 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -624,8 +624,6 @@ void FixShardlowKokkos::initial_integrate(int vflag) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); - //cleanup_copy(); copymode = 1; dtsqrt = sqrt(update->dt); diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index b1b4e4467a..caf2dfee56 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -22,21 +22,14 @@ enum{NSQ,BIN,MULTI}; /* ---------------------------------------------------------------------- */ template -void NeighListKokkos::clean_copy() +NeighListKokkos::NeighListKokkos(class LAMMPS *lmp):NeighList(lmp) { - ilist = NULL; - numneigh = NULL; - firstneigh = NULL; - firstdouble = NULL; - dnum = 0; - iskip = NULL; - ijskip = NULL; - - ipage = NULL; - dpage = NULL; - + _stride = 1; + maxneighs = 16; + kokkos = 1; maxatoms = 0; -} + execution_space = ExecutionSpaceFromDevice::space; +}; /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index cece97197d..1c433f321c 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -68,18 +68,13 @@ class NeighListKokkos: public NeighList { public: int maxneighs; - void clean_copy(); void grow(int nmax); typename ArrayTypes::t_neighbors_2d d_neighbors; typename DAT::tdual_int_1d k_ilist; // local indices of I atoms typename ArrayTypes::t_int_1d d_ilist; typename ArrayTypes::t_int_1d d_numneigh; // # of J neighs for each I - NeighListKokkos(class LAMMPS *lmp): - NeighList(lmp) {_stride = 1; maxneighs = 16; kokkos = 1; maxatoms = 0; - execution_space = ExecutionSpaceFromDevice::space; - }; - ~NeighListKokkos() {numneigh = NULL; ilist = NULL;}; + NeighListKokkos(class LAMMPS *lmp); KOKKOS_INLINE_FUNCTION AtomNeighbors get_neighbors(const int &i) const { diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index b31ef2ebbf..ab094e68eb 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -265,7 +265,7 @@ class NeighborKokkosExecute h_new_maxneighs() = neigh_list.maxneighs; }; - ~NeighborKokkosExecute() {neigh_list.clean_copy();}; + ~NeighborKokkosExecute() {neigh_list.copymode = 1;}; template KOKKOS_FUNCTION diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index e38d648984..96efd7404b 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -287,7 +287,7 @@ class NPairSSAKokkosExecute h_new_maxneighs() = neigh_list.maxneighs; }; - ~NPairSSAKokkosExecute() {neigh_list.clean_copy();}; + ~NPairSSAKokkosExecute() {neigh_list.copymode = 1;}; void build_locals(); void build_ghosts(); diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp index f2063bdc08..e6f5407f2d 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp @@ -120,9 +120,6 @@ void PairCoulDSFKokkos::compute(int eflag_in, int vflag_in) int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // loop over neighbors of my atoms diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp index 8049ba0031..75177e2d81 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp @@ -121,9 +121,6 @@ void PairCoulWolfKokkos::compute(int eflag_in, int vflag_in) int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // loop over neighbors of my atoms diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 45c320bc51..acf9b27963 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -122,9 +122,6 @@ void PairEAMAlloyKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // zero out density diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index b9fa82740a..a31263dfcd 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -122,9 +122,6 @@ void PairEAMFSKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // zero out density diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index e4128de722..006c9582c5 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -117,9 +117,6 @@ void PairEAMKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // zero out density @@ -870,4 +867,4 @@ template class PairEAMKokkos; #ifdef KOKKOS_HAVE_CUDA template class PairEAMKokkos; #endif -} \ No newline at end of file +} diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index 1e01b3df15..b0614a934b 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -87,7 +87,7 @@ struct PairComputeFunctor { vatom(c.d_vatom),list(*list_ptr) {}; // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - ~PairComputeFunctor() {c.cleanup_copy();list.clean_copy();}; + ~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;}; KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { return j >> SBBITS & 3; @@ -344,7 +344,7 @@ struct PairComputeFunctor { PairComputeFunctor(PairStyle* c_ptr, NeighListKokkos* list_ptr): c(*c_ptr),list(*list_ptr) {}; - ~PairComputeFunctor() {c.cleanup_copy();list.clean_copy();}; + ~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;}; KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { return j >> SBBITS & 3; diff --git a/src/KOKKOS/pair_reax_c_kokkos.cpp b/src/KOKKOS/pair_reax_c_kokkos.cpp index acf9c754cd..87915dce3e 100644 --- a/src/KOKKOS/pair_reax_c_kokkos.cpp +++ b/src/KOKKOS/pair_reax_c_kokkos.cpp @@ -709,8 +709,6 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); - if (eflag_global) { for (int i = 0; i < 14; i++) pvector[i] = 0.0; @@ -4012,7 +4010,6 @@ void PairReaxCKokkos::FindBond(int &numbonds) const int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); d_ilist = k_list->d_ilist; - k_list->clean_copy(); numbonds = 0; PairReaxCKokkosFindBondFunctor find_bond_functor(this); diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index a8950a0c79..e5c947cc8e 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -115,7 +115,6 @@ void PairSWKokkos::compute(int eflag_in, int vflag_in) d_numneigh = k_list->d_numneigh; d_neighbors = k_list->d_neighbors; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index 75280c8f7c..833c815ad9 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -200,7 +200,6 @@ void PairTersoffKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index d16a7fc4d7..d77ba2f141 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -200,7 +200,6 @@ void PairTersoffMODKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index e9bae49fb7..040d8c5230 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -214,7 +214,6 @@ void PairTersoffZBLKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index 6376637832..dde544a69f 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -48,6 +48,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) ghost = 0; ssa = 0; copy = 0; + copymode = 0; dnum = 0; // ptrs @@ -86,6 +87,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) NeighList::~NeighList() { + if (copymode) return; if (!copy) { memory->destroy(ilist); memory->destroy(numneigh); diff --git a/src/neigh_list.h b/src/neigh_list.h index bef512512c..4010a68857 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -34,7 +34,8 @@ class NeighList : protected Pointers { int occasional; // 0 if build every reneighbor, 1 if not int ghost; // 1 if list stores neighbors of ghosts int ssa; // 1 if list stores Shardlow data - int copy; // 1 if this list copied from another list + int copy; // 1 if this list is (host) copied from another list + int copymode; // 1 if this is a Kokkos on-device copy int dnum; // # of doubles per neighbor, 0 if none // data structs to store neighbor pairs I,J and associated values -- GitLab From bf4f0817d4f85bc22a6f1b3a01b40b8f23b46a6b Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 31 Mar 2017 15:57:00 -0600 Subject: [PATCH 222/337] fix memory leaks in pair_tabl_rx_kokkos --- src/KOKKOS/pair_table_rx_kokkos.cpp | 19 ++++++++++++++----- src/USER-DPD/pair_table_rx.cpp | 10 ++++++++++ src/USER-DPD/pair_table_rx.h | 2 +- 3 files changed, 25 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 044f303bf5..eacaf83cf5 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -147,6 +147,9 @@ PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp) h_table = new TableHost(); d_table = new TableDevice(); fractionalWeighting = true; + + site1 = nullptr; + site2 = nullptr; } /* ---------------------------------------------------------------------- */ @@ -156,14 +159,21 @@ PairTableRXKokkos::~PairTableRXKokkos() { if (copymode) return; + delete [] site1; + delete [] site2; + memory->destroy_kokkos(k_eatom,eatom); memory->destroy_kokkos(k_vatom,vatom); + if (allocated) { + memory->destroy_kokkos(d_table->cutsq, cutsq); + memory->destroy_kokkos(d_table->tabindex, tabindex); + } + delete h_table; h_table = nullptr; delete d_table; d_table = nullptr; - copymode = true; //prevents base class destructor from running } /* ---------------------------------------------------------------------- */ @@ -981,6 +991,8 @@ void PairTableRXKokkos::settings(int narg, char **arg) for (int m = 0; m < ntables; m++) free_table(&tables[m]); memory->sfree(tables); + ntables = 0; + tables = NULL; if (allocated) { memory->destroy(setflag); @@ -990,11 +1002,8 @@ void PairTableRXKokkos::settings(int narg, char **arg) d_table_const.cutsq = d_table->cutsq = typename ArrayTypes::t_ffloat_2d(); h_table->cutsq = typename ArrayTypes::t_ffloat_2d(); + allocated = 0; } - allocated = 0; - - ntables = 0; - tables = NULL; } /* ---------------------------------------------------------------------- diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index cf85fe2e60..89d09e7322 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -47,6 +47,16 @@ enum{NONE,RLINEAR,RSQ,BMP}; PairTableRX::PairTableRX(LAMMPS *lmp) : PairTable(lmp) { fractionalWeighting = true; + site1 = NULL; + site2 = NULL; +} + +/* ---------------------------------------------------------------------- */ + +PairTableRX::~PairTableRX() +{ + delete [] site1; + delete [] site2; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index 9dee5df266..da7889e99a 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PairTableRX : public PairTable { public: PairTableRX(class LAMMPS *); - virtual ~PairTableRX() {} + virtual ~PairTableRX(); virtual void compute(int, int); void settings(int, char **); -- GitLab From 5edbd63920681f585b054d4aebf2fb7eb462f5ce Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 31 Mar 2017 16:03:05 -0600 Subject: [PATCH 223/337] fix memory leak in fix_shardlow_kokkos --- src/KOKKOS/fix_shardlow_kokkos.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 676df07b61..52287d586c 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -741,6 +741,7 @@ fprintf(stdout, "\n%6d %6d,%6d %6d: " ); #endif + copymode = 0; } /* ---------------------------------------------------------------------- */ -- GitLab From fe82926c1f41d2a99ad75ca3d07312ad0945e52a Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 31 Mar 2017 15:57:00 -0600 Subject: [PATCH 224/337] fix memory leaks in pair_tabl_rx_kokkos --- src/KOKKOS/pair_table_rx_kokkos.cpp | 19 ++++++++++++++----- src/USER-DPD/pair_table_rx.cpp | 10 ++++++++++ src/USER-DPD/pair_table_rx.h | 2 +- 3 files changed, 25 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 044f303bf5..eacaf83cf5 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -147,6 +147,9 @@ PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp) h_table = new TableHost(); d_table = new TableDevice(); fractionalWeighting = true; + + site1 = nullptr; + site2 = nullptr; } /* ---------------------------------------------------------------------- */ @@ -156,14 +159,21 @@ PairTableRXKokkos::~PairTableRXKokkos() { if (copymode) return; + delete [] site1; + delete [] site2; + memory->destroy_kokkos(k_eatom,eatom); memory->destroy_kokkos(k_vatom,vatom); + if (allocated) { + memory->destroy_kokkos(d_table->cutsq, cutsq); + memory->destroy_kokkos(d_table->tabindex, tabindex); + } + delete h_table; h_table = nullptr; delete d_table; d_table = nullptr; - copymode = true; //prevents base class destructor from running } /* ---------------------------------------------------------------------- */ @@ -981,6 +991,8 @@ void PairTableRXKokkos::settings(int narg, char **arg) for (int m = 0; m < ntables; m++) free_table(&tables[m]); memory->sfree(tables); + ntables = 0; + tables = NULL; if (allocated) { memory->destroy(setflag); @@ -990,11 +1002,8 @@ void PairTableRXKokkos::settings(int narg, char **arg) d_table_const.cutsq = d_table->cutsq = typename ArrayTypes::t_ffloat_2d(); h_table->cutsq = typename ArrayTypes::t_ffloat_2d(); + allocated = 0; } - allocated = 0; - - ntables = 0; - tables = NULL; } /* ---------------------------------------------------------------------- diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index cf85fe2e60..89d09e7322 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -47,6 +47,16 @@ enum{NONE,RLINEAR,RSQ,BMP}; PairTableRX::PairTableRX(LAMMPS *lmp) : PairTable(lmp) { fractionalWeighting = true; + site1 = NULL; + site2 = NULL; +} + +/* ---------------------------------------------------------------------- */ + +PairTableRX::~PairTableRX() +{ + delete [] site1; + delete [] site2; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index 9dee5df266..da7889e99a 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PairTableRX : public PairTable { public: PairTableRX(class LAMMPS *); - virtual ~PairTableRX() {} + virtual ~PairTableRX(); virtual void compute(int, int); void settings(int, char **); -- GitLab From 6ba59cb4583c86af3f0104bb10e1ecd324bf9cce Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 31 Mar 2017 16:03:05 -0600 Subject: [PATCH 225/337] fix memory leak in fix_shardlow_kokkos --- src/KOKKOS/fix_shardlow_kokkos.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 676df07b61..52287d586c 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -741,6 +741,7 @@ fprintf(stdout, "\n%6d %6d,%6d %6d: " ); #endif + copymode = 0; } /* ---------------------------------------------------------------------- */ -- GitLab From ac64183ecfdd1a7cdd82770c96e1fbe05934967e Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 1 Apr 2017 12:11:55 -0400 Subject: [PATCH 226/337] USER-DPD Kokkos: WIP on preflighting SSA neighbor list build, with debugging --- src/KOKKOS/npair_ssa_kokkos.cpp | 73 +++++++++++++++++++++++++++++++-- 1 file changed, 69 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 59470189bc..87cc02e734 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -240,6 +240,58 @@ void NPairSSAKokkos::build(NeighList *list_) ssa_gitemLen = k_ssa_gitemLen.view(); } +{ // Preflight the neighbor list build + const typename ArrayTypes::t_int_1d_const c_bincount = k_bincount.view(); + int inum = 0; + + int workPhase = 0; + // loop over bins with local atoms, storing half of the neighbors + for (int zoff = sz1 - 1; zoff >= 0; --zoff) { + for (int yoff = sy1 - 1; yoff >= 0; --yoff) { + for (int xoff = sx1 - 1; xoff >= 0; --xoff) { + int workItem = 0; + for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { + for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { + for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) { +// if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small"); + ssa_itemLoc(workPhase, workItem) = inum; // record where workItem starts in ilist + + for (int subphase = 0; subphase < 4; subphase++) { + int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0); + int s_xbin = xbin + ((subphase & 0x1) ? sx1 - 1 : 0); + if ((s_ybin < lbinylo) || (s_ybin >= lbinyhi)) continue; + if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; + + int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; + inum += c_bincount(ibin); + } + // record where workItem ends in ilist + ssa_itemLen(workPhase,workItem) = inum - ssa_itemLoc(workPhase,workItem); + if (ssa_itemLen(workPhase,workItem) > 0) workItem++; + } + } + } + +fprintf(stdout, "phase %3d could use %6d inums, expected %6d inums. maxworkItems = %3d, inums/workItems = %g\n" + ,workPhase + ,inum - ssa_itemLoc(workPhase, 0) + ,(nlocal*4 + ssa_phaseCt - 1) / ssa_phaseCt + ,workItem + ,(inum - ssa_itemLoc(workPhase, 0)) / (double) workItem +); + // record where workPhase ends + ssa_phaseLen(workPhase++) = workItem; + } + } + } +fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" + ,workPhase + ,inum + ,nlocal*4 + ,inum / (double) workPhase +); +} + NPairSSAKokkosExecute data(*list, k_cutneighsq.view(), @@ -355,18 +407,18 @@ void NPairSSAKokkosExecute::build_locals() int n = 0; int which = 0; int inum = 0; - int workPhase = 0; + // loop over bins with local atoms, storing half of the neighbors for (int zoff = sz1 - 1; zoff >= 0; --zoff) { for (int yoff = sy1 - 1; yoff >= 0; --yoff) { for (int xoff = sx1 - 1; xoff >= 0; --xoff) { int workItem = 0; + inum = d_ssa_itemLoc(workPhase, workItem); // get where workPhase starts in ilist for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) { -// if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small"); - d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem starts in ilist + d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem actually starts in ilist for (int subphase = 0; subphase < 4; subphase++) { int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0); @@ -441,18 +493,31 @@ void NPairSSAKokkosExecute::build_locals() } } } - // record where workItem ends in ilist + // record where workItem actually ends in ilist d_ssa_itemLen(workPhase,workItem) = inum - d_ssa_itemLoc(workPhase,workItem); if (d_ssa_itemLen(workPhase,workItem) > 0) workItem++; } } } +fprintf(stdout, "phase %3d used %6d inums, expected %6d inums. workItems = %3d, inums/workItems = %g\n" + ,workPhase + ,inum - d_ssa_itemLoc(workPhase, 0) + ,(nlocal*4 + ssa_phaseCt - 1) / ssa_phaseCt + ,workItem + ,(inum - d_ssa_itemLoc(workPhase, 0)) / (double) workItem +); // record where workPhase ends d_ssa_phaseLen(workPhase++) = workItem; } } } +fprintf(stdout, "Total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" + ,workPhase + ,inum + ,nlocal*4 + ,inum / (double) workPhase +); //FIXME if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong"); -- GitLab From ac4c35ce8d1caf0d7deaa1f0c816c0f5f5d9c523 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 1 Apr 2017 13:45:29 -0400 Subject: [PATCH 227/337] USER-DPD Kokkos: more WIP on preflighting SSA neighbor list build, with debugging --- src/KOKKOS/npair_ssa_kokkos.cpp | 26 ++++++++++++++++++++------ 1 file changed, 20 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 87cc02e734..5c20f1c270 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -205,8 +205,7 @@ void NPairSSAKokkos::build(NeighList *list_) { NeighListKokkos* list = (NeighListKokkos*) list_; const int nlocal = includegroup?atom->nfirst:atom->nlocal; - const int nl_size = (nlocal * 4) + atom->nghost; - list->grow(nl_size); // Make special larger SSA neighbor list + int nl_size = atom->nghost; ssa_phaseCt = sz1*sy1*sx1; @@ -240,8 +239,11 @@ void NPairSSAKokkos::build(NeighList *list_) ssa_gitemLen = k_ssa_gitemLen.view(); } -{ // Preflight the neighbor list build +{ // Preflight the neighbor list workplan const typename ArrayTypes::t_int_1d_const c_bincount = k_bincount.view(); + const typename ArrayTypes::t_int_2d_const c_bins = k_bins.view(); + const typename ArrayTypes::t_int_1d_const_um c_stencil = k_stencil.view(); + const typename ArrayTypes::t_int_1d_const c_nstencil_ssa = k_nstencil_ssa.view(); int inum = 0; int workPhase = 0; @@ -263,7 +265,17 @@ void NPairSSAKokkos::build(NeighList *list_) if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; - inum += c_bincount(ibin); + for (int il = 0; il < c_bincount(ibin); ++il) { + int n = 0; + + // count all local atoms in the current stencil "subphase" as potential neighbors + for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { + const int jbin = ibin+c_stencil(k); + int jl = (jbin != ibin) ? 0 : (il + 1); // same bin as il, so start just past il in the bin + n += c_bincount(jbin) - jl; + } + if (n > 0) inum++; + } } // record where workItem ends in ilist ssa_itemLen(workPhase,workItem) = inum - ssa_itemLoc(workPhase,workItem); @@ -290,8 +302,11 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase ,nlocal*4 ,inum / (double) workPhase ); + nl_size += inum; } + list->grow(nl_size); // Make special larger SSA neighbor list + NPairSSAKokkosExecute data(*list, k_cutneighsq.view(), @@ -404,7 +419,6 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase template void NPairSSAKokkosExecute::build_locals() { - int n = 0; int which = 0; int inum = 0; int workPhase = 0; @@ -429,7 +443,7 @@ void NPairSSAKokkosExecute::build_locals() int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; for (int il = 0; il < c_bincount(ibin); ++il) { const int i = c_bins(ibin, il); - n = 0; + int n = 0; const AtomNeighbors neighbors_i = neigh_list.get_neighbors(inum); const X_FLOAT xtmp = x(i, 0); -- GitLab From e0021a3ff51702ed4b5c79720dfe69dd247988fa Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 1 Apr 2017 14:41:52 -0400 Subject: [PATCH 228/337] USER-DPD Kokkos: preflight SSA neigh list workplan to reduce allocated storage --- src/KOKKOS/npair_ssa_kokkos.cpp | 36 +++++++++++++++++++++------------ 1 file changed, 23 insertions(+), 13 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 5c20f1c270..1c7095c9b4 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -205,7 +205,7 @@ void NPairSSAKokkos::build(NeighList *list_) { NeighListKokkos* list = (NeighListKokkos*) list_; const int nlocal = includegroup?atom->nfirst:atom->nlocal; - int nl_size = atom->nghost; + int nl_size; ssa_phaseCt = sz1*sy1*sx1; @@ -265,17 +265,17 @@ void NPairSSAKokkos::build(NeighList *list_) if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; - for (int il = 0; il < c_bincount(ibin); ++il) { - int n = 0; - - // count all local atoms in the current stencil "subphase" as potential neighbors - for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { - const int jbin = ibin+c_stencil(k); - int jl = (jbin != ibin) ? 0 : (il + 1); // same bin as il, so start just past il in the bin - n += c_bincount(jbin) - jl; - } - if (n > 0) inum++; + int base_n = 0; + bool include_same = false; + // count all local atoms in the current stencil "subphase" as potential neighbors + for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { + const int jbin = ibin+c_stencil(k); + if (jbin != ibin) base_n += c_bincount(jbin); + else include_same = true; } + // Calculate how many ibin particles would have had some neighbors + if (base_n > 0) inum += c_bincount(ibin); + else if (include_same) inum += c_bincount(ibin) - 1; } // record where workItem ends in ilist ssa_itemLen(workPhase,workItem) = inum - ssa_itemLoc(workPhase,workItem); @@ -302,9 +302,12 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase ,nlocal*4 ,inum / (double) workPhase ); - nl_size += inum; + nl_size = inum; // record how much space is needed for the local work plan } - + // count how many ghosts are likely to have neighbors, and increase the work plan storage + for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { + nl_size += k_gbincount.h_view(workPhase + 1); + } list->grow(nl_size); // Make special larger SSA neighbor list NPairSSAKokkosExecute @@ -412,6 +415,13 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase list->inum = data.neigh_list.inum; //FIXME once the above is in a parallel_for list->gnum = data.neigh_list.gnum; // it will need a deep_copy or something +fprintf(stdout, "%6d inum %6d gnum, total used %6d, allocated %6d\n" + ,list->inum + ,list->gnum + ,list->inum + list->gnum + ,nl_size +); + list->k_ilist.template modify(); } -- GitLab From c4c3d490c7e0e4c416a119f852ef2973229c2815 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 1 Apr 2017 23:52:14 -0400 Subject: [PATCH 229/337] USER-DPD Kokkos: preflight storage needed for SSA threaded neigh list build --- src/KOKKOS/npair_ssa_kokkos.cpp | 122 +++++++++++++++++++++++--------- src/KOKKOS/npair_ssa_kokkos.h | 2 +- 2 files changed, 90 insertions(+), 34 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 1c7095c9b4..042c48fbac 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -25,6 +25,7 @@ #include "nbin_ssa_kokkos.h" #include "nstencil_ssa.h" #include "error.h" +#include "comm.h" namespace LAMMPS_NS { @@ -255,8 +256,8 @@ void NPairSSAKokkos::build(NeighList *list_) for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) { + int inum_start = inum; // if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small"); - ssa_itemLoc(workPhase, workItem) = inum; // record where workItem starts in ilist for (int subphase = 0; subphase < 4; subphase++) { int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0); @@ -264,27 +265,40 @@ void NPairSSAKokkos::build(NeighList *list_) if ((s_ybin < lbinylo) || (s_ybin >= lbinyhi)) continue; if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; - int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; - int base_n = 0; - bool include_same = false; - // count all local atoms in the current stencil "subphase" as potential neighbors - for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { - const int jbin = ibin+c_stencil(k); - if (jbin != ibin) base_n += c_bincount(jbin); - else include_same = true; + const int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; + const int ibinCt = c_bincount(ibin); + if (ibinCt > 0) { + int base_n = 0; + bool include_same = false; + // count all local atoms in the current stencil "subphase" as potential neighbors + for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { + const int jbin = ibin+c_stencil(k); + if (jbin != ibin) base_n += c_bincount(jbin); + else include_same = true; + } + // Calculate how many ibin particles would have had some neighbors + if (base_n > 0) inum += ibinCt; + else if (include_same) inum += ibinCt - 1; } - // Calculate how many ibin particles would have had some neighbors - if (base_n > 0) inum += c_bincount(ibin); - else if (include_same) inum += c_bincount(ibin) - 1; } - // record where workItem ends in ilist - ssa_itemLen(workPhase,workItem) = inum - ssa_itemLoc(workPhase,workItem); - if (ssa_itemLen(workPhase,workItem) > 0) workItem++; + /* if (inum > inum_start) */ { + ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist + ssa_itemLen(workPhase,workItem) = inum - inum_start; // record workItem length +if (ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3d) inum %d - inum_start %d UNDERFLOW\n" + ,comm->me + ,workPhase + ,workItem + ,inum + ,inum_start +); + workItem++; + } } } } -fprintf(stdout, "phase %3d could use %6d inums, expected %6d inums. maxworkItems = %3d, inums/workItems = %g\n" +fprintf(stdout, "phas%03d phase %3d could use %6d inums, expected %6d inums. maxworkItems = %3d, inums/workItems = %g\n" + ,comm->me ,workPhase ,inum - ssa_itemLoc(workPhase, 0) ,(nlocal*4 + ssa_phaseCt - 1) / ssa_phaseCt @@ -296,7 +310,8 @@ fprintf(stdout, "phase %3d could use %6d inums, expected %6d inums. maxworkItems } } } -fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" +fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" + ,comm->me ,workPhase ,inum ,nlocal*4 @@ -378,6 +393,7 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase data.special_flag[2] = special_flag[2]; data.special_flag[3] = special_flag[3]; + bool firstTry = true; data.h_resize()=1; while(data.h_resize()) { data.h_new_maxneighs() = list->maxneighs; @@ -390,8 +406,9 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase NPairSSAKokkosBuildFunctor f(data,atoms_per_bin*5*sizeof(X_FLOAT)); Kokkos::parallel_for(nall, f); #endif - data.build_locals(); + data.build_locals(firstTry, comm->me); data.build_ghosts(); + firstTry = false; DeviceType::fence(); deep_copy(data.h_resize, data.resize); @@ -415,7 +432,8 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase list->inum = data.neigh_list.inum; //FIXME once the above is in a parallel_for list->gnum = data.neigh_list.gnum; // it will need a deep_copy or something -fprintf(stdout, "%6d inum %6d gnum, total used %6d, allocated %6d\n" +fprintf(stdout, "Fina%03d: %6d inum %6d gnum, total used %6d, allocated %6d\n" + ,comm->me ,list->inum ,list->gnum ,list->inum + list->gnum @@ -427,8 +445,9 @@ fprintf(stdout, "%6d inum %6d gnum, total used %6d, allocated %6d\n" template -void NPairSSAKokkosExecute::build_locals() +void NPairSSAKokkosExecute::build_locals(const bool firstTry, int me) { + const typename ArrayTypes::t_int_1d_const_um stencil = d_stencil; int which = 0; int inum = 0; int workPhase = 0; @@ -438,11 +457,29 @@ void NPairSSAKokkosExecute::build_locals() for (int yoff = sy1 - 1; yoff >= 0; --yoff) { for (int xoff = sx1 - 1; xoff >= 0; --xoff) { int workItem = 0; - inum = d_ssa_itemLoc(workPhase, workItem); // get where workPhase starts in ilist + int skippedItems = 0; +// inum = d_ssa_itemLoc(workPhase, workItem); // get where workPhase starts in ilist for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) { - d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem actually starts in ilist + if (d_ssa_itemLen(workPhase, workItem + skippedItems) == 0) { + if (firstTry) ++skippedItems; + else ++workItem; // phase is done,should break out of three loops here if we could... + continue; + } + int inum_start = d_ssa_itemLoc(workPhase, workItem + skippedItems); + if (inum > inum_start) { // This shouldn't happen! +fprintf(stdout, "Rank%03d workphase (%2d,%3d,%3d): inum = %4d, but ssa_itemLoc = %4d OVERFLOW\n" + ,me + ,workPhase + ,workItem + ,workItem + skippedItems + ,inum + ,d_ssa_itemLoc(workPhase, workItem + skippedItems) +); + inum_start = inum; + } else inum = inum_start; + // d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem actually starts in ilist for (int subphase = 0; subphase < 4; subphase++) { int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0); @@ -461,9 +498,6 @@ void NPairSSAKokkosExecute::build_locals() const X_FLOAT ztmp = x(i, 2); const int itype = type(i); - const typename ArrayTypes::t_int_1d_const_um stencil - = d_stencil; - // loop over all local atoms in the current stencil "subphase" for (int k = d_nstencil_ssa(subphase); k < d_nstencil_ssa(subphase+1); k++) { const int jbin = ibin+stencil(k); @@ -517,26 +551,48 @@ void NPairSSAKokkosExecute::build_locals() } } } - // record where workItem actually ends in ilist - d_ssa_itemLen(workPhase,workItem) = inum - d_ssa_itemLoc(workPhase,workItem); - if (d_ssa_itemLen(workPhase,workItem) > 0) workItem++; + int len = inum - inum_start; + if (len != d_ssa_itemLen(workPhase, workItem + skippedItems)) { +fprintf(stdout, "Leng%03d workphase (%2d,%3d,%3d): len = %4d, but ssa_itemLen = %4d%s\n" + ,me + ,workPhase + ,workItem + ,workItem + skippedItems + ,len + ,d_ssa_itemLen(workPhase, workItem + skippedItems) + ,(len > d_ssa_itemLen(workPhase, workItem + skippedItems)) ? " OVERFLOW" : "" +); + } + if (inum > inum_start) { + d_ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist + d_ssa_itemLen(workPhase,workItem) = inum - inum_start; // record actual workItem length + workItem++; + } else if (firstTry) ++skippedItems; } } } -fprintf(stdout, "phase %3d used %6d inums, expected %6d inums. workItems = %3d, inums/workItems = %g\n" +fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = %3d, inums/workItems = %g\n" + ,me ,workPhase ,inum - d_ssa_itemLoc(workPhase, 0) - ,(nlocal*4 + ssa_phaseCt - 1) / ssa_phaseCt ,workItem + ,skippedItems ,(inum - d_ssa_itemLoc(workPhase, 0)) / (double) workItem ); - // record where workPhase ends - d_ssa_phaseLen(workPhase++) = workItem; + // record where workPhase actually ends + if (firstTry) { + d_ssa_phaseLen(workPhase) = workItem; + while (workItem < (int) d_ssa_itemLen.dimension_1()) { + d_ssa_itemLen(workPhase,workItem++) = 0; + } + } + ++workPhase; } } } -fprintf(stdout, "Total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" +fprintf(stdout, "Totl%03d %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" + ,me ,workPhase ,inum ,nlocal*4 diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index 96efd7404b..2c2ae15fb8 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -289,7 +289,7 @@ class NPairSSAKokkosExecute ~NPairSSAKokkosExecute() {neigh_list.copymode = 1;}; - void build_locals(); + void build_locals(const bool firstTry, int me); void build_ghosts(); KOKKOS_INLINE_FUNCTION -- GitLab From 2b2f3bd57c1d42a87334812cdab06f7e75405b7e Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 2 Apr 2017 00:07:24 -0400 Subject: [PATCH 230/337] USER-DPD Kokkos: #ifdef DEBUG_SSA_BUILD_LOCALS the new debug output --- src/KOKKOS/npair_ssa_kokkos.cpp | 31 +++++++++++++++++++++++-------- 1 file changed, 23 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 042c48fbac..4c3218a08a 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -281,9 +281,9 @@ void NPairSSAKokkos::build(NeighList *list_) else if (include_same) inum += ibinCt - 1; } } - /* if (inum > inum_start) */ { - ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist - ssa_itemLen(workPhase,workItem) = inum - inum_start; // record workItem length + ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist + ssa_itemLen(workPhase,workItem) = inum - inum_start; // record workItem length +#ifdef DEBUG_SSA_BUILD_LOCALS if (ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3d) inum %d - inum_start %d UNDERFLOW\n" ,comm->me ,workPhase @@ -291,12 +291,13 @@ if (ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3 ,inum ,inum_start ); - workItem++; - } +#endif + workItem++; } } } +#ifdef DEBUG_SSA_BUILD_LOCALS fprintf(stdout, "phas%03d phase %3d could use %6d inums, expected %6d inums. maxworkItems = %3d, inums/workItems = %g\n" ,comm->me ,workPhase @@ -305,11 +306,13 @@ fprintf(stdout, "phas%03d phase %3d could use %6d inums, expected %6d inums. max ,workItem ,(inum - ssa_itemLoc(workPhase, 0)) / (double) workItem ); +#endif // record where workPhase ends ssa_phaseLen(workPhase++) = workItem; } } } +#ifdef DEBUG_SSA_BUILD_LOCALS fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" ,comm->me ,workPhase @@ -317,9 +320,10 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu ,nlocal*4 ,inum / (double) workPhase ); +#endif nl_size = inum; // record how much space is needed for the local work plan } - // count how many ghosts are likely to have neighbors, and increase the work plan storage + // count how many ghosts might have neighbors, and increase the work plan storage for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { nl_size += k_gbincount.h_view(workPhase + 1); } @@ -432,13 +436,15 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu list->inum = data.neigh_list.inum; //FIXME once the above is in a parallel_for list->gnum = data.neigh_list.gnum; // it will need a deep_copy or something -fprintf(stdout, "Fina%03d: %6d inum %6d gnum, total used %6d, allocated %6d\n" +#ifdef DEBUG_SSA_BUILD_LOCALS +fprintf(stdout, "Fina%03d %6d inum %6d gnum, total used %6d, allocated %6d\n" ,comm->me ,list->inum ,list->gnum ,list->inum + list->gnum ,nl_size ); +#endif list->k_ilist.template modify(); } @@ -468,6 +474,7 @@ void NPairSSAKokkosExecute::build_locals(const bool firstTry, int me continue; } int inum_start = d_ssa_itemLoc(workPhase, workItem + skippedItems); +#ifdef DEBUG_SSA_BUILD_LOCALS if (inum > inum_start) { // This shouldn't happen! fprintf(stdout, "Rank%03d workphase (%2d,%3d,%3d): inum = %4d, but ssa_itemLoc = %4d OVERFLOW\n" ,me @@ -478,7 +485,9 @@ fprintf(stdout, "Rank%03d workphase (%2d,%3d,%3d): inum = %4d, but ssa_itemLoc = ,d_ssa_itemLoc(workPhase, workItem + skippedItems) ); inum_start = inum; - } else inum = inum_start; + } else +#endif + inum = inum_start; // d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem actually starts in ilist for (int subphase = 0; subphase < 4; subphase++) { @@ -552,6 +561,7 @@ fprintf(stdout, "Rank%03d workphase (%2d,%3d,%3d): inum = %4d, but ssa_itemLoc = } } int len = inum - inum_start; +#ifdef DEBUG_SSA_BUILD_LOCALS if (len != d_ssa_itemLen(workPhase, workItem + skippedItems)) { fprintf(stdout, "Leng%03d workphase (%2d,%3d,%3d): len = %4d, but ssa_itemLen = %4d%s\n" ,me @@ -563,6 +573,7 @@ fprintf(stdout, "Leng%03d workphase (%2d,%3d,%3d): len = %4d, but ssa_itemLen = ,(len > d_ssa_itemLen(workPhase, workItem + skippedItems)) ? " OVERFLOW" : "" ); } +#endif if (inum > inum_start) { d_ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist d_ssa_itemLen(workPhase,workItem) = inum - inum_start; // record actual workItem length @@ -572,6 +583,7 @@ fprintf(stdout, "Leng%03d workphase (%2d,%3d,%3d): len = %4d, but ssa_itemLen = } } +#ifdef DEBUG_SSA_BUILD_LOCALS fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = %3d, inums/workItems = %g\n" ,me ,workPhase @@ -580,6 +592,7 @@ fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = % ,skippedItems ,(inum - d_ssa_itemLoc(workPhase, 0)) / (double) workItem ); +#endif // record where workPhase actually ends if (firstTry) { d_ssa_phaseLen(workPhase) = workItem; @@ -591,6 +604,7 @@ fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = % } } } +#ifdef DEBUG_SSA_BUILD_LOCALS fprintf(stdout, "Totl%03d %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" ,me ,workPhase @@ -598,6 +612,7 @@ fprintf(stdout, "Totl%03d %3d could use %6d inums, expected %6d inums. inums/pha ,nlocal*4 ,inum / (double) workPhase ); +#endif //FIXME if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong"); -- GitLab From aedd7c57f3f78596f8b737972aed5f241ef4f7f4 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 3 Apr 2017 16:42:18 -0600 Subject: [PATCH 231/337] Reset atom map values from restart file --- src/read_restart.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 331a5d6cda..fcbd8d186d 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -905,8 +905,10 @@ void ReadRestart::header(int incompatible) atom->tag_enable = read_int(); } else if (flag == ATOM_MAP_STYLE) { atom->map_style = read_int(); + atom->map_style = 0; } else if (flag == ATOM_MAP_USER) { atom->map_user = read_int(); + atom->map_user = 0; } else if (flag == ATOM_SORTFREQ) { atom->sortfreq = read_int(); } else if (flag == ATOM_SORTBIN) { -- GitLab From 4d4b6f66b7139be46a9f292d7bad2403b22117f3 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 5 Apr 2017 11:42:25 -0600 Subject: [PATCH 232/337] Changing default gb/test to on --- src/KOKKOS/kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index a000ad5550..10e7bda4e0 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -34,7 +34,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) lmp->kokkos = this; auto_sync = 1; - gb_test = 0; + gb_test = 1; int me = 0; MPI_Comm_rank(world,&me); @@ -157,7 +157,7 @@ void KokkosLMP::accelerator(int narg, char **arg) neighflag = FULL; neighflag_qeq = FULL; neighflag_qeq_set = 0; - gb_test = 0; + gb_test = 1; int newtonflag = 0; double binsize = 0.0; exchange_comm_classic = forward_comm_classic = 0; -- GitLab From 9e272cb393fdce5697267a2b629cd5a3a3fdc0b2 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 6 Apr 2017 02:31:45 -0400 Subject: [PATCH 233/337] USER-DPD Kokkos: use a parallel_for() to build the locals workplan for SSA --- src/KOKKOS/npair_ssa_kokkos.cpp | 131 ++++++++++++++------------------ src/KOKKOS/npair_ssa_kokkos.h | 27 ++++++- 2 files changed, 84 insertions(+), 74 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 4c3218a08a..2b33256599 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -34,6 +34,14 @@ namespace LAMMPS_NS { template NPairSSAKokkos::NPairSSAKokkos(LAMMPS *lmp) : NPair(lmp), ssa_phaseCt(27), ssa_gphaseCt(7) { + const int gphaseLenEstimate = 1; //FIXME make this 4 eventually + k_ssa_gphaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_gphaseLen",ssa_gphaseCt); + ssa_gphaseLen = k_ssa_gphaseLen.view(); + + k_ssa_gitemLoc = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLoc",ssa_gphaseCt,gphaseLenEstimate); + ssa_gitemLoc = k_ssa_gitemLoc.view(); + k_ssa_gitemLen = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLen",ssa_gphaseCt,gphaseLenEstimate); + ssa_gitemLen = k_ssa_gitemLen.view(); } /* ---------------------------------------------------------------------- @@ -132,6 +140,27 @@ void NPairSSAKokkos::copy_stencil_info() sx1 = ns_ssa->sx + 1; sy1 = ns_ssa->sy + 1; sz1 = ns_ssa->sz + 1; + + // Setup the phases of the workplan for locals + ssa_phaseCt = sz1*sy1*sx1; + if (ssa_phaseCt > (int) k_ssa_phaseLen.dimension_0()) { + k_ssa_phaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_phaseLen",ssa_phaseCt); + ssa_phaseLen = k_ssa_phaseLen.view(); + k_ssa_phaseOff = DAT::tdual_int_1d_3("NPairSSAKokkos:ssa_phaseOff",ssa_phaseCt); + ssa_phaseOff = k_ssa_phaseOff.view(); + } + int workPhase = 0; + for (int zoff = sz1 - 1; zoff >= 0; --zoff) { + for (int yoff = sy1 - 1; yoff >= 0; --yoff) { + for (int xoff = sx1 - 1; xoff >= 0; --xoff) { + ssa_phaseOff(workPhase, 0) = xoff; + ssa_phaseOff(workPhase, 1) = yoff; + ssa_phaseOff(workPhase, 2) = zoff; + workPhase++; + } + } + } + } /* ---------------------------------------------------------------------- */ @@ -208,18 +237,11 @@ void NPairSSAKokkos::build(NeighList *list_) const int nlocal = includegroup?atom->nfirst:atom->nlocal; int nl_size; - ssa_phaseCt = sz1*sy1*sx1; + int xbinCt = (lbinxhi - lbinxlo + sx1 - 1) / sx1 + 1; + int ybinCt = (lbinyhi - lbinylo + sy1 - 1) / sy1 + 1; + int zbinCt = (lbinzhi - lbinzlo + sz1 - 1) / sz1 + 1; + int phaseLenEstimate = xbinCt*ybinCt*zbinCt; - int xbin = (lbinxhi - lbinxlo + sx1 - 1) / sx1 + 1; - int ybin = (lbinyhi - lbinylo + sy1 - 1) / sy1 + 1; - int zbin = (lbinzhi - lbinzlo + sz1 - 1) / sz1 + 1; - int phaseLenEstimate = xbin*ybin*zbin; - int gphaseLenEstimate = 1; //FIXME make this 4 eventually - - if (ssa_phaseCt > (int) k_ssa_phaseLen.dimension_0()) { - k_ssa_phaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_phaseLen",ssa_phaseCt); - ssa_phaseLen = k_ssa_phaseLen.view(); - } if ((ssa_phaseCt > (int) k_ssa_itemLoc.dimension_0()) || (phaseLenEstimate > (int) k_ssa_itemLoc.dimension_1())) { k_ssa_itemLoc = DAT::tdual_int_2d("NPairSSAKokkos::ssa_itemLoc",ssa_phaseCt,phaseLenEstimate); @@ -228,18 +250,6 @@ void NPairSSAKokkos::build(NeighList *list_) ssa_itemLen = k_ssa_itemLen.view(); } - if (ssa_gphaseCt > (int) k_ssa_gphaseLen.dimension_0()) { - k_ssa_gphaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_gphaseLen",ssa_gphaseCt); - ssa_gphaseLen = k_ssa_gphaseLen.view(); - } - if ((ssa_gphaseCt > (int) k_ssa_gitemLoc.dimension_0()) || - (gphaseLenEstimate > (int) k_ssa_gitemLoc.dimension_1())) { - k_ssa_gitemLoc = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLoc",ssa_gphaseCt,gphaseLenEstimate); - ssa_gitemLoc = k_ssa_gitemLoc.view(); - k_ssa_gitemLen = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLen",ssa_gphaseCt,gphaseLenEstimate); - ssa_gitemLen = k_ssa_gitemLen.view(); - } - { // Preflight the neighbor list workplan const typename ArrayTypes::t_int_1d_const c_bincount = k_bincount.view(); const typename ArrayTypes::t_int_2d_const c_bins = k_bins.view(); @@ -247,11 +257,11 @@ void NPairSSAKokkos::build(NeighList *list_) const typename ArrayTypes::t_int_1d_const c_nstencil_ssa = k_nstencil_ssa.view(); int inum = 0; - int workPhase = 0; - // loop over bins with local atoms, storing half of the neighbors - for (int zoff = sz1 - 1; zoff >= 0; --zoff) { - for (int yoff = sy1 - 1; yoff >= 0; --yoff) { - for (int xoff = sx1 - 1; xoff >= 0; --xoff) { + // loop over bins with local atoms, counting half of the neighbors + for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { + int zoff = ssa_phaseOff(workPhase, 2); + int yoff = ssa_phaseOff(workPhase, 1); + int xoff = ssa_phaseOff(workPhase, 0); int workItem = 0; for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { @@ -308,9 +318,7 @@ fprintf(stdout, "phas%03d phase %3d could use %6d inums, expected %6d inums. max ); #endif // record where workPhase ends - ssa_phaseLen(workPhase++) = workItem; - } - } + ssa_phaseLen(workPhase) = workItem; } #ifdef DEBUG_SSA_BUILD_LOCALS fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" @@ -343,6 +351,7 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu k_nstencil_ssa.view(), ssa_phaseCt, k_ssa_phaseLen.view(), + k_ssa_phaseOff.view(), k_ssa_itemLoc.view(), k_ssa_itemLen.view(), ssa_gphaseCt, @@ -410,7 +419,17 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu NPairSSAKokkosBuildFunctor f(data,atoms_per_bin*5*sizeof(X_FLOAT)); Kokkos::parallel_for(nall, f); #endif - data.build_locals(firstTry, comm->me); + // loop over bins with local atoms, storing half of the neighbors +#ifdef USE_LAMBDA_BUILD + Kokkos::parallel_for(ssa_phaseCt, LAMMPS_LAMBDA (const int workPhase) { + data.build_locals_onePhase(firstTry, comm->me, workPhase); + }); +#else + NPairSSAKokkosBuildFunctor f(data, firstTry, comm->me); + Kokkos::parallel_for(ssa_phaseCt, f); +#endif + data.neigh_list.inum = ssa_itemLoc(ssa_phaseCt-1,ssa_phaseLen(ssa_phaseCt-1)-1) + + ssa_itemLen(ssa_phaseCt-1,ssa_phaseLen(ssa_phaseCt-1)-1); data.build_ghosts(); firstTry = false; @@ -451,20 +470,16 @@ fprintf(stdout, "Fina%03d %6d inum %6d gnum, total used %6d, allocated %6d\n" template -void NPairSSAKokkosExecute::build_locals(const bool firstTry, int me) +void NPairSSAKokkosExecute::build_locals_onePhase(const bool firstTry, int me, int workPhase) const { const typename ArrayTypes::t_int_1d_const_um stencil = d_stencil; int which = 0; - int inum = 0; - int workPhase = 0; - // loop over bins with local atoms, storing half of the neighbors - for (int zoff = sz1 - 1; zoff >= 0; --zoff) { - for (int yoff = sy1 - 1; yoff >= 0; --yoff) { - for (int xoff = sx1 - 1; xoff >= 0; --xoff) { - int workItem = 0; - int skippedItems = 0; -// inum = d_ssa_itemLoc(workPhase, workItem); // get where workPhase starts in ilist + int zoff = d_ssa_phaseOff(workPhase, 2); + int yoff = d_ssa_phaseOff(workPhase, 1); + int xoff = d_ssa_phaseOff(workPhase, 0); + int workItem = 0; + int skippedItems = 0; for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) { @@ -474,21 +489,7 @@ void NPairSSAKokkosExecute::build_locals(const bool firstTry, int me continue; } int inum_start = d_ssa_itemLoc(workPhase, workItem + skippedItems); -#ifdef DEBUG_SSA_BUILD_LOCALS - if (inum > inum_start) { // This shouldn't happen! -fprintf(stdout, "Rank%03d workphase (%2d,%3d,%3d): inum = %4d, but ssa_itemLoc = %4d OVERFLOW\n" - ,me - ,workPhase - ,workItem - ,workItem + skippedItems - ,inum - ,d_ssa_itemLoc(workPhase, workItem + skippedItems) -); - inum_start = inum; - } else -#endif - inum = inum_start; - // d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem actually starts in ilist + int inum = inum_start; for (int subphase = 0; subphase < 4; subphase++) { int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0); @@ -600,23 +601,7 @@ fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = % d_ssa_itemLen(workPhase,workItem++) = 0; } } - ++workPhase; - } - } - } -#ifdef DEBUG_SSA_BUILD_LOCALS -fprintf(stdout, "Totl%03d %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" - ,me - ,workPhase - ,inum - ,nlocal*4 - ,inum / (double) workPhase -); -#endif - -//FIXME if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong"); - neigh_list.inum = inum; } diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index 2c2ae15fb8..62c4135cc7 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -41,9 +41,11 @@ class NPairSSAKokkos : public NPair { // SSA Work plan data structures int ssa_phaseCt; DAT::tdual_int_1d k_ssa_phaseLen; + DAT::tdual_int_1d_3 k_ssa_phaseOff; DAT::tdual_int_2d k_ssa_itemLoc; DAT::tdual_int_2d k_ssa_itemLen; typename AT::t_int_1d ssa_phaseLen; + typename AT::t_int_1d_3 ssa_phaseOff; typename AT::t_int_2d ssa_itemLoc; typename AT::t_int_2d ssa_itemLen; @@ -175,6 +177,7 @@ class NPairSSAKokkosExecute // SSA Work plan data structures int ssa_phaseCt; typename AT::t_int_1d d_ssa_phaseLen; + typename AT::t_int_1d_3_const d_ssa_phaseOff; typename AT::t_int_2d d_ssa_itemLoc; typename AT::t_int_2d d_ssa_itemLen; int ssa_gphaseCt; @@ -198,6 +201,7 @@ class NPairSSAKokkosExecute const typename AT::t_int_1d &_d_nstencil_ssa, const int _ssa_phaseCt, const typename AT::t_int_1d &_d_ssa_phaseLen, + const typename AT::t_int_1d_3 &_d_ssa_phaseOff, const typename AT::t_int_2d &_d_ssa_itemLoc, const typename AT::t_int_2d &_d_ssa_itemLen, const int _ssa_gphaseCt, @@ -242,6 +246,7 @@ class NPairSSAKokkosExecute d_stencil(_d_stencil),d_stencilxyz(_d_stencilxyz),d_nstencil_ssa(_d_nstencil_ssa), ssa_phaseCt(_ssa_phaseCt), d_ssa_phaseLen(_d_ssa_phaseLen), + d_ssa_phaseOff(_d_ssa_phaseOff), d_ssa_itemLoc(_d_ssa_itemLoc), d_ssa_itemLen(_d_ssa_itemLen), ssa_gphaseCt(_ssa_gphaseCt), @@ -289,7 +294,9 @@ class NPairSSAKokkosExecute ~NPairSSAKokkosExecute() {neigh_list.copymode = 1;}; - void build_locals(const bool firstTry, int me); + KOKKOS_FUNCTION + void build_locals_onePhase(const bool firstTry, int me, int workPhase) const; + void build_ghosts(); KOKKOS_INLINE_FUNCTION @@ -344,6 +351,24 @@ class NPairSSAKokkosExecute }; +template +struct NPairSSAKokkosBuildFunctor { + typedef DeviceType device_type; + + const NPairSSAKokkosExecute c; + const bool firstTry; + const int me; + + NPairSSAKokkosBuildFunctor(const NPairSSAKokkosExecute &_c, + const bool _firstTry, const int _me):c(_c), + firstTry(_firstTry), me(_me) {}; + + KOKKOS_INLINE_FUNCTION + void operator() (const int & i) const { + c.build_locals_onePhase(firstTry, me, i); + } +}; + } #endif -- GitLab From 178af2ec9e7225daff3ce853af749f6fdb6e58a9 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 6 Apr 2017 03:53:57 -0400 Subject: [PATCH 234/337] USER-DPD Kokkos: use a parallel_for() to build the ghosts workplan for SSA --- src/KOKKOS/npair_ssa_kokkos.cpp | 47 +++++++++++++-------------------- src/KOKKOS/npair_ssa_kokkos.h | 25 +++--------------- 2 files changed, 23 insertions(+), 49 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 2b33256599..ba4bc9171c 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -333,7 +333,10 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu } // count how many ghosts might have neighbors, and increase the work plan storage for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { - nl_size += k_gbincount.h_view(workPhase + 1); + int len = k_gbincount.h_view(workPhase + 1); + ssa_gitemLoc(workPhase,0) = nl_size; // record where workItem starts in ilist + ssa_gitemLen(workPhase,0) = len; + nl_size += len; } list->grow(nl_size); // Make special larger SSA neighbor list @@ -415,22 +418,19 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu Kokkos::deep_copy(data.resize, data.h_resize); Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs); -#ifdef NOTYET - NPairSSAKokkosBuildFunctor f(data,atoms_per_bin*5*sizeof(X_FLOAT)); - Kokkos::parallel_for(nall, f); -#endif // loop over bins with local atoms, storing half of the neighbors -#ifdef USE_LAMBDA_BUILD Kokkos::parallel_for(ssa_phaseCt, LAMMPS_LAMBDA (const int workPhase) { data.build_locals_onePhase(firstTry, comm->me, workPhase); }); -#else - NPairSSAKokkosBuildFunctor f(data, firstTry, comm->me); - Kokkos::parallel_for(ssa_phaseCt, f); -#endif data.neigh_list.inum = ssa_itemLoc(ssa_phaseCt-1,ssa_phaseLen(ssa_phaseCt-1)-1) + ssa_itemLen(ssa_phaseCt-1,ssa_phaseLen(ssa_phaseCt-1)-1); - data.build_ghosts(); + + // loop over AIR ghost atoms, storing their local neighbors + Kokkos::parallel_for(ssa_gphaseCt, LAMMPS_LAMBDA (const int workPhase) { + data.build_ghosts_onePhase(workPhase); + }); + data.neigh_list.gnum = ssa_gitemLoc(ssa_gphaseCt-1,ssa_gphaseLen(ssa_gphaseCt-1)-1) + + ssa_gitemLen(ssa_gphaseCt-1,ssa_gphaseLen(ssa_gphaseCt-1)-1) - data.neigh_list.inum; firstTry = false; DeviceType::fence(); @@ -606,34 +606,27 @@ fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = % template -void NPairSSAKokkosExecute::build_ghosts() +void NPairSSAKokkosExecute::build_ghosts_onePhase(int workPhase) const { - int n = 0; + const typename ArrayTypes::t_int_1d_const_um stencil = d_stencil; int which = 0; - int inum = neigh_list.inum; - int gnum = 0; - // loop over AIR ghost atoms, storing their local neighbors // since these are ghosts, must check if stencil bin is out of bounds - for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { int airnum = workPhase + 1; //FIXME for now, there is only 1 workItem for each ghost AIR int workItem; for (workItem = 0; workItem < 1; ++workItem) { - d_ssa_gitemLoc(workPhase, workItem) = inum + gnum; // record where workItem starts in ilist + int gNdx = d_ssa_gitemLoc(workPhase, workItem); // record where workItem starts in ilist for (int il = 0; il < c_gbincount(airnum); ++il) { const int i = c_gbins(airnum, il); - n = 0; + int n = 0; - const AtomNeighbors neighbors_i = neigh_list.get_neighbors(inum + gnum); + const AtomNeighbors neighbors_i = neigh_list.get_neighbors(gNdx); const X_FLOAT xtmp = x(i, 0); const X_FLOAT ytmp = x(i, 1); const X_FLOAT ztmp = x(i, 2); const int itype = type(i); - const typename ArrayTypes::t_int_1d_const_um stencil - = d_stencil; - int loc[3]; const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0])); @@ -686,8 +679,8 @@ void NPairSSAKokkosExecute::build_ghosts() } if (n > 0) { - neigh_list.d_numneigh(inum + gnum) = n; - neigh_list.d_ilist(inum + (gnum++)) = i; + neigh_list.d_numneigh(gNdx) = n; + neigh_list.d_ilist(gNdx++) = i; if(n > neigh_list.maxneighs) { resize() = 1; if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); @@ -695,12 +688,10 @@ void NPairSSAKokkosExecute::build_ghosts() } } // record where workItem ends in ilist - d_ssa_gitemLen(workPhase,workItem) = inum + gnum - d_ssa_gitemLoc(workPhase,workItem); + d_ssa_gitemLen(workPhase,workItem) = gNdx - d_ssa_gitemLoc(workPhase,workItem); // if (d_ssa_gitemLen(workPhase,workItem) > 0) workItem++; } d_ssa_gphaseLen(workPhase) = workItem; - } - neigh_list.gnum = gnum; } } diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index 62c4135cc7..98046feba8 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -275,7 +275,7 @@ class NPairSSAKokkosExecute bboxlo[0] = _bboxlo[0]; bboxlo[1] = _bboxlo[1]; bboxlo[2] = _bboxlo[2]; bboxhi[0] = _bboxhi[0]; bboxhi[1] = _bboxhi[1]; bboxhi[2] = _bboxhi[2]; - resize = typename AT::t_int_scalar("NeighborKokkosFunctor::resize"); + resize = typename AT::t_int_scalar("NPairSSAKokkosExecute::resize"); #ifndef KOKKOS_USE_CUDA_UVM h_resize = Kokkos::create_mirror_view(resize); #else @@ -283,7 +283,7 @@ class NPairSSAKokkosExecute #endif h_resize() = 1; new_maxneighs = typename AT:: - t_int_scalar("NeighborKokkosFunctor::new_maxneighs"); + t_int_scalar("NPairSSAKokkosExecute::new_maxneighs"); #ifndef KOKKOS_USE_CUDA_UVM h_new_maxneighs = Kokkos::create_mirror_view(new_maxneighs); #else @@ -297,7 +297,8 @@ class NPairSSAKokkosExecute KOKKOS_FUNCTION void build_locals_onePhase(const bool firstTry, int me, int workPhase) const; - void build_ghosts(); + KOKKOS_FUNCTION + void build_ghosts_onePhase(int workPhase) const; KOKKOS_INLINE_FUNCTION int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z, int* i) const @@ -351,24 +352,6 @@ class NPairSSAKokkosExecute }; -template -struct NPairSSAKokkosBuildFunctor { - typedef DeviceType device_type; - - const NPairSSAKokkosExecute c; - const bool firstTry; - const int me; - - NPairSSAKokkosBuildFunctor(const NPairSSAKokkosExecute &_c, - const bool _firstTry, const int _me):c(_c), - firstTry(_firstTry), me(_me) {}; - - KOKKOS_INLINE_FUNCTION - void operator() (const int & i) const { - c.build_locals_onePhase(firstTry, me, i); - } -}; - } #endif -- GitLab From 035d0a80d7bc8375886c3c6989a85c1bda12de67 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 10 Apr 2017 16:38:58 -0600 Subject: [PATCH 235/337] Reducing memory churn in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 56 +++++++++++++++++++++--------- src/KOKKOS/pair_exp6_rx_kokkos.h | 4 +++ 2 files changed, 44 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 5c74cba8c7..312f1c6076 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -187,22 +187,25 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) { const int np_total = nlocal + atom->nghost; - PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total); - PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total); - PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total); - PairExp6ParamData.mixWtSite1 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1" ,np_total); - PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total); - PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total); - PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total); - PairExp6ParamData.mixWtSite2 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2" ,np_total); - PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total); - PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total); - PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total); - PairExp6ParamData.mixWtSite1old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1old",np_total); - PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total); - PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); - PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); - PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); + if (np_total > PairExp6ParamData.epsilon1.dimension_0()) { + PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total); + PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total); + PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total); + PairExp6ParamData.mixWtSite1 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1" ,np_total); + PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total); + PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total); + PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total); + PairExp6ParamData.mixWtSite2 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2" ,np_total); + PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total); + PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total); + PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total); + PairExp6ParamData.mixWtSite1old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1old",np_total); + PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total); + PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); + PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); + PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); + } else + Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); #ifdef KOKKOS_HAVE_CUDA Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); @@ -352,6 +355,27 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) //printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); } +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxZeroMixingWeights, const int &i) const { + PairExp6ParamData.epsilon1[i] = 0.0; + PairExp6ParamData.alpha1[i] = 0.0; + PairExp6ParamData.rm1[i] = 0.0; + PairExp6ParamData.mixWtSite1[i] = 0.0; + PairExp6ParamData.epsilon2[i] = 0.0; + PairExp6ParamData.alpha2[i] = 0.0; + PairExp6ParamData.rm2[i] = 0.0; + PairExp6ParamData.mixWtSite2[i] = 0.0; + PairExp6ParamData.epsilonOld1[i] = 0.0; + PairExp6ParamData.alphaOld1[i] = 0.0; + PairExp6ParamData.rmOld1[i] = 0.0; + PairExp6ParamData.mixWtSite1old[i] = 0.0; + PairExp6ParamData.epsilonOld2[i] = 0.0; + PairExp6ParamData.alphaOld2[i] = 0.0; + PairExp6ParamData.rmOld2[i] = 0.0; + PairExp6ParamData.mixWtSite2old[i] = 0.0; +} + template KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxgetMixingWeights, const int &i) const { diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 9f38732c32..5e9fb4e3e3 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -52,6 +52,7 @@ struct PairExp6ParamDataTypeKokkos {} }; +struct TagPairExp6rxZeroMixingWeights{}; struct TagPairExp6rxgetMixingWeights{}; template @@ -76,6 +77,9 @@ class PairExp6rxKokkos : public PairExp6rx { void coeff(int, char **); void init_style(); + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxZeroMixingWeights, const int&) const; + KOKKOS_INLINE_FUNCTION void operator()(TagPairExp6rxgetMixingWeights, const int&) const; -- GitLab From 6c0b6918821ac738327b0aee398873546a929340 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 11 Apr 2017 09:12:46 -0600 Subject: [PATCH 236/337] Removing more memory churn in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 73 ++++++++++++++++++++---------- src/KOKKOS/pair_exp6_rx_kokkos.h | 24 ++++++++++ 2 files changed, 72 insertions(+), 25 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 312f1c6076..51cf1a72e7 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -204,6 +204,29 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); + + PairExp6ParamDataVect.epsilon = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon" ,np_total);; + PairExp6ParamDataVect.rm3 = typename AT::t_float_1d("PairExp6ParamDataVect.rm3" ,np_total);; + PairExp6ParamDataVect.alpha = typename AT::t_float_1d("PairExp6ParamDataVect.alpha" ,np_total);; + PairExp6ParamDataVect.xMolei = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei" ,np_total);; + PairExp6ParamDataVect.epsilon_old = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon_old" ,np_total);; + PairExp6ParamDataVect.rm3_old = typename AT::t_float_1d("PairExp6ParamDataVect.rm3_old" ,np_total);; + PairExp6ParamDataVect.alpha_old = typename AT::t_float_1d("PairExp6ParamDataVect.alpha_old" ,np_total);; + PairExp6ParamDataVect.xMolei_old = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei_old" ,np_total);; + PairExp6ParamDataVect.fractionOFA = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFA" ,np_total);; + PairExp6ParamDataVect.fraction1 = typename AT::t_float_1d("PairExp6ParamDataVect.fraction1" ,np_total);; + PairExp6ParamDataVect.fraction2 = typename AT::t_float_1d("PairExp6ParamDataVect.fraction2" ,np_total);; + PairExp6ParamDataVect.nMoleculesOFA = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFA" ,np_total);; + PairExp6ParamDataVect.nMolecules1 = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules1" ,np_total);; + PairExp6ParamDataVect.nMolecules2 = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules2" ,np_total);; + PairExp6ParamDataVect.nTotal = typename AT::t_float_1d("PairExp6ParamDataVect.nTotal" ,np_total);; + PairExp6ParamDataVect.fractionOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFAold" ,np_total);; + PairExp6ParamDataVect.fractionOld1 = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld1" ,np_total);; + PairExp6ParamDataVect.fractionOld2 = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld2" ,np_total);; + PairExp6ParamDataVect.nMoleculesOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFAold",np_total);; + PairExp6ParamDataVect.nMoleculesOld1 = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld1" ,np_total);; + PairExp6ParamDataVect.nMoleculesOld2 = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld2" ,np_total);; + PairExp6ParamDataVect.nTotalold = typename AT::t_float_1d("PairExp6ParamDataVect.nTotalold" ,np_total);; } else Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); @@ -2094,31 +2117,31 @@ template void PairExp6rxKokkos::getMixingWeightsVect(const int np_total, int errorFlag, ArrayT &epsilon1, ArrayT &alpha1, ArrayT &rm1, ArrayT &mixWtSite1, ArrayT &epsilon2, ArrayT &alpha2, ArrayT &rm2, ArrayT &mixWtSite2, ArrayT &epsilon1_old, ArrayT &alpha1_old, ArrayT &rm1_old, ArrayT &mixWtSite1old, ArrayT &epsilon2_old, ArrayT &alpha2_old, ArrayT &rm2_old, ArrayT &mixWtSite2old) const { - ArrayT epsilon("PairExp6ParamData.epsilon", np_total); - ArrayT rm3("PairExp6ParamData.rm3", np_total); - ArrayT alpha("PairExp6ParamData.alpha", np_total); - ArrayT xMolei("PairExp6ParamData.xMolei", np_total); - - ArrayT epsilon_old("PairExp6ParamData.epsilon_old", np_total); - ArrayT rm3_old("PairExp6ParamData.rm3_old", np_total); - ArrayT alpha_old("PairExp6ParamData.alpha_old", np_total); - ArrayT xMolei_old("PairExp6ParamData.xMolei_old", np_total); - - ArrayT fractionOFA("PairExp6ParamData.fractionOFA", np_total); - ArrayT fraction1("PairExp6ParamData.fraction1", np_total); - ArrayT fraction2("PairExp6ParamData.fraction2", np_total); - ArrayT nMoleculesOFA("PairExp6ParamData.nMoleculesOFA", np_total); - ArrayT nMolecules1("PairExp6ParamData.nMolecules1", np_total); - ArrayT nMolecules2("PairExp6ParamData.nMolecules2", np_total); - ArrayT nTotal("PairExp6ParamData.nTotal", np_total); - - ArrayT fractionOFAold("PairExp6ParamData.fractionOFAold", np_total); - ArrayT fractionOld1("PairExp6ParamData.fractionOld1", np_total); - ArrayT fractionOld2("PairExp6ParamData.fractionOld2", np_total); - ArrayT nMoleculesOFAold("PairExp6ParamData.nMoleculesOFAold", np_total); - ArrayT nMoleculesOld1("PairExp6ParamData.nMoleculesOld1", np_total); - ArrayT nMoleculesOld2("PairExp6ParamData.nMoleculesOld2", np_total); - ArrayT nTotalold("PairExp6ParamData.nTotalold", np_total); + ArrayT epsilon = PairExp6ParamDataVect.epsilon ; + ArrayT rm3 = PairExp6ParamDataVect.rm3 ; + ArrayT alpha = PairExp6ParamDataVect.alpha ; + ArrayT xMolei = PairExp6ParamDataVect.xMolei ; + + ArrayT epsilon_old = PairExp6ParamDataVect.epsilon_old ; + ArrayT rm3_old = PairExp6ParamDataVect.rm3_old ; + ArrayT alpha_old = PairExp6ParamDataVect.alpha_old ; + ArrayT xMolei_old = PairExp6ParamDataVect.xMolei_old ; + + ArrayT fractionOFA = PairExp6ParamDataVect.fractionOFA ; + ArrayT fraction1 = PairExp6ParamDataVect.fraction1 ; + ArrayT fraction2 = PairExp6ParamDataVect.fraction2 ; + ArrayT nMoleculesOFA = PairExp6ParamDataVect.nMoleculesOFA ; + ArrayT nMolecules1 = PairExp6ParamDataVect.nMolecules1 ; + ArrayT nMolecules2 = PairExp6ParamDataVect.nMolecules2 ; + ArrayT nTotal = PairExp6ParamDataVect.nTotal ; + + ArrayT fractionOFAold = PairExp6ParamDataVect.fractionOFAold ; + ArrayT fractionOld1 = PairExp6ParamDataVect.fractionOld1 ; + ArrayT fractionOld2 = PairExp6ParamDataVect.fractionOld2 ; + ArrayT nMoleculesOFAold = PairExp6ParamDataVect.nMoleculesOFAold; + ArrayT nMoleculesOld1 = PairExp6ParamDataVect.nMoleculesOld1 ; + ArrayT nMoleculesOld2 = PairExp6ParamDataVect.nMoleculesOld2 ; + ArrayT nTotalold = PairExp6ParamDataVect.nTotalold ; int errorFlag1 = 0, errorFlag2 = 0; diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 5e9fb4e3e3..09283662a2 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -52,6 +52,29 @@ struct PairExp6ParamDataTypeKokkos {} }; +template +struct PairExp6ParamDataTypeKokkosVect +{ + typedef ArrayTypes AT; + + typename AT::t_float_1d epsilon, rm3, alpha, xMolei, epsilon_old, rm3_old, + alpha_old, xMolei_old, fractionOFA, fraction1, + fraction2, nMoleculesOFA, nMolecules1, nMolecules2, + nTotal, fractionOFAold, fractionOld1, fractionOld2, + nMoleculesOFAold, nMoleculesOld1, nMoleculesOld2, + nTotalold; + + // Default constructor -- nullify everything. + PairExp6ParamDataTypeKokkosVect(void) + : epsilon(NULL), rm3(NULL), alpha(NULL), xMolei(NULL), epsilon_old(NULL), rm3_old(NULL), + alpha_old(NULL), xMolei_old(NULL), fractionOFA(NULL), fraction1(NULL), + fraction2(NULL), nMoleculesOFA(NULL), nMolecules1(NULL), nMolecules2(NULL), + nTotal(NULL), fractionOFAold(NULL), fractionOld1(NULL), fractionOld2(NULL), + nMoleculesOFAold(NULL), nMoleculesOld1(NULL), nMoleculesOld2(NULL), + nTotalold(NULL) + {} +}; + struct TagPairExp6rxZeroMixingWeights{}; struct TagPairExp6rxgetMixingWeights{}; @@ -148,6 +171,7 @@ class PairExp6rxKokkos : public PairExp6rx { typename AT::t_int_1d_randomread d_numneigh; PairExp6ParamDataTypeKokkos PairExp6ParamData; + PairExp6ParamDataTypeKokkosVect PairExp6ParamDataVect; void allocate(); DAT::tdual_int_1d k_mol2param; // mapping from molecule to parameters -- GitLab From ca4619e22791294cb7e63a0043869504350772ed Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 11 Apr 2017 09:14:21 -0600 Subject: [PATCH 237/337] Fix format issue in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 44 +++++++++++++++--------------- 1 file changed, 22 insertions(+), 22 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 51cf1a72e7..5b84f09fd6 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -205,28 +205,28 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); - PairExp6ParamDataVect.epsilon = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon" ,np_total);; - PairExp6ParamDataVect.rm3 = typename AT::t_float_1d("PairExp6ParamDataVect.rm3" ,np_total);; - PairExp6ParamDataVect.alpha = typename AT::t_float_1d("PairExp6ParamDataVect.alpha" ,np_total);; - PairExp6ParamDataVect.xMolei = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei" ,np_total);; - PairExp6ParamDataVect.epsilon_old = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon_old" ,np_total);; - PairExp6ParamDataVect.rm3_old = typename AT::t_float_1d("PairExp6ParamDataVect.rm3_old" ,np_total);; - PairExp6ParamDataVect.alpha_old = typename AT::t_float_1d("PairExp6ParamDataVect.alpha_old" ,np_total);; - PairExp6ParamDataVect.xMolei_old = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei_old" ,np_total);; - PairExp6ParamDataVect.fractionOFA = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFA" ,np_total);; - PairExp6ParamDataVect.fraction1 = typename AT::t_float_1d("PairExp6ParamDataVect.fraction1" ,np_total);; - PairExp6ParamDataVect.fraction2 = typename AT::t_float_1d("PairExp6ParamDataVect.fraction2" ,np_total);; - PairExp6ParamDataVect.nMoleculesOFA = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFA" ,np_total);; - PairExp6ParamDataVect.nMolecules1 = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules1" ,np_total);; - PairExp6ParamDataVect.nMolecules2 = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules2" ,np_total);; - PairExp6ParamDataVect.nTotal = typename AT::t_float_1d("PairExp6ParamDataVect.nTotal" ,np_total);; - PairExp6ParamDataVect.fractionOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFAold" ,np_total);; - PairExp6ParamDataVect.fractionOld1 = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld1" ,np_total);; - PairExp6ParamDataVect.fractionOld2 = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld2" ,np_total);; - PairExp6ParamDataVect.nMoleculesOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFAold",np_total);; - PairExp6ParamDataVect.nMoleculesOld1 = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld1" ,np_total);; - PairExp6ParamDataVect.nMoleculesOld2 = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld2" ,np_total);; - PairExp6ParamDataVect.nTotalold = typename AT::t_float_1d("PairExp6ParamDataVect.nTotalold" ,np_total);; + PairExp6ParamDataVect.epsilon = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon" ,np_total); + PairExp6ParamDataVect.rm3 = typename AT::t_float_1d("PairExp6ParamDataVect.rm3" ,np_total); + PairExp6ParamDataVect.alpha = typename AT::t_float_1d("PairExp6ParamDataVect.alpha" ,np_total); + PairExp6ParamDataVect.xMolei = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei" ,np_total); + PairExp6ParamDataVect.epsilon_old = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon_old" ,np_total); + PairExp6ParamDataVect.rm3_old = typename AT::t_float_1d("PairExp6ParamDataVect.rm3_old" ,np_total); + PairExp6ParamDataVect.alpha_old = typename AT::t_float_1d("PairExp6ParamDataVect.alpha_old" ,np_total); + PairExp6ParamDataVect.xMolei_old = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei_old" ,np_total); + PairExp6ParamDataVect.fractionOFA = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFA" ,np_total); + PairExp6ParamDataVect.fraction1 = typename AT::t_float_1d("PairExp6ParamDataVect.fraction1" ,np_total); + PairExp6ParamDataVect.fraction2 = typename AT::t_float_1d("PairExp6ParamDataVect.fraction2" ,np_total); + PairExp6ParamDataVect.nMoleculesOFA = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFA" ,np_total); + PairExp6ParamDataVect.nMolecules1 = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules1" ,np_total); + PairExp6ParamDataVect.nMolecules2 = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules2" ,np_total); + PairExp6ParamDataVect.nTotal = typename AT::t_float_1d("PairExp6ParamDataVect.nTotal" ,np_total); + PairExp6ParamDataVect.fractionOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFAold" ,np_total); + PairExp6ParamDataVect.fractionOld1 = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld1" ,np_total); + PairExp6ParamDataVect.fractionOld2 = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld2" ,np_total); + PairExp6ParamDataVect.nMoleculesOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFAold",np_total); + PairExp6ParamDataVect.nMoleculesOld1 = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld1" ,np_total); + PairExp6ParamDataVect.nMoleculesOld2 = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld2" ,np_total); + PairExp6ParamDataVect.nTotalold = typename AT::t_float_1d("PairExp6ParamDataVect.nTotalold" ,np_total); } else Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); -- GitLab From 36cbe439780dc8b44ecbb25036327853033aab68 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 6 Jun 2017 10:51:26 -0600 Subject: [PATCH 238/337] Fixing some CUDA runtime issues in npair_ssa_kokkos --- src/KOKKOS/npair_ssa_kokkos.cpp | 100 +++++++++++++++++++++++--------- 1 file changed, 74 insertions(+), 26 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index ba4bc9171c..0c3a5985ff 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -149,17 +149,21 @@ void NPairSSAKokkos::copy_stencil_info() k_ssa_phaseOff = DAT::tdual_int_1d_3("NPairSSAKokkos:ssa_phaseOff",ssa_phaseCt); ssa_phaseOff = k_ssa_phaseOff.view(); } + auto h_ssa_phaseOff = k_ssa_phaseOff.h_view; + k_ssa_phaseOff.sync(); int workPhase = 0; for (int zoff = sz1 - 1; zoff >= 0; --zoff) { for (int yoff = sy1 - 1; yoff >= 0; --yoff) { for (int xoff = sx1 - 1; xoff >= 0; --xoff) { - ssa_phaseOff(workPhase, 0) = xoff; - ssa_phaseOff(workPhase, 1) = yoff; - ssa_phaseOff(workPhase, 2) = zoff; + h_ssa_phaseOff(workPhase, 0) = xoff; + h_ssa_phaseOff(workPhase, 1) = yoff; + h_ssa_phaseOff(workPhase, 2) = zoff; workPhase++; } } } + k_ssa_phaseOff.modify(); + k_ssa_phaseOff.sync(); } @@ -250,8 +254,25 @@ void NPairSSAKokkos::build(NeighList *list_) ssa_itemLen = k_ssa_itemLen.view(); } + k_ssa_itemLoc.sync(); + k_ssa_itemLen.sync(); + k_ssa_gitemLoc.sync(); + k_ssa_gitemLen.sync(); + k_ssa_phaseOff.sync(); + k_ssa_phaseLen.sync(); + k_ssa_gphaseLen.sync(); + auto h_ssa_itemLoc = k_ssa_itemLoc.h_view; + auto h_ssa_itemLen = k_ssa_itemLen.h_view; + auto h_ssa_gitemLoc = k_ssa_gitemLoc.h_view; + auto h_ssa_gitemLen = k_ssa_gitemLen.h_view; + auto h_ssa_phaseOff = k_ssa_phaseOff.h_view; + auto h_ssa_phaseLen = k_ssa_phaseLen.h_view; + auto h_ssa_gphaseLen = k_ssa_gphaseLen.h_view; + { // Preflight the neighbor list workplan const typename ArrayTypes::t_int_1d_const c_bincount = k_bincount.view(); + k_bincount.sync(); + auto h_bincount = k_bincount.h_view; const typename ArrayTypes::t_int_2d_const c_bins = k_bins.view(); const typename ArrayTypes::t_int_1d_const_um c_stencil = k_stencil.view(); const typename ArrayTypes::t_int_1d_const c_nstencil_ssa = k_nstencil_ssa.view(); @@ -259,9 +280,9 @@ void NPairSSAKokkos::build(NeighList *list_) // loop over bins with local atoms, counting half of the neighbors for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { - int zoff = ssa_phaseOff(workPhase, 2); - int yoff = ssa_phaseOff(workPhase, 1); - int xoff = ssa_phaseOff(workPhase, 0); + int zoff = h_ssa_phaseOff(workPhase, 2); + int yoff = h_ssa_phaseOff(workPhase, 1); + int xoff = h_ssa_phaseOff(workPhase, 0); int workItem = 0; for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { @@ -276,14 +297,14 @@ void NPairSSAKokkos::build(NeighList *list_) if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; const int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; - const int ibinCt = c_bincount(ibin); + const int ibinCt = h_bincount(ibin); if (ibinCt > 0) { int base_n = 0; bool include_same = false; // count all local atoms in the current stencil "subphase" as potential neighbors for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { const int jbin = ibin+c_stencil(k); - if (jbin != ibin) base_n += c_bincount(jbin); + if (jbin != ibin) base_n += h_bincount(jbin); else include_same = true; } // Calculate how many ibin particles would have had some neighbors @@ -291,10 +312,10 @@ void NPairSSAKokkos::build(NeighList *list_) else if (include_same) inum += ibinCt - 1; } } - ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist - ssa_itemLen(workPhase,workItem) = inum - inum_start; // record workItem length + h_ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist + h_ssa_itemLen(workPhase,workItem) = inum - inum_start; // record workItem length #ifdef DEBUG_SSA_BUILD_LOCALS -if (ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3d) inum %d - inum_start %d UNDERFLOW\n" +if (h_ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3d) inum %d - inum_start %d UNDERFLOW\n" ,comm->me ,workPhase ,workItem @@ -311,14 +332,14 @@ if (ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3 fprintf(stdout, "phas%03d phase %3d could use %6d inums, expected %6d inums. maxworkItems = %3d, inums/workItems = %g\n" ,comm->me ,workPhase - ,inum - ssa_itemLoc(workPhase, 0) + ,inum - h_ssa_itemLoc(workPhase, 0) ,(nlocal*4 + ssa_phaseCt - 1) / ssa_phaseCt ,workItem - ,(inum - ssa_itemLoc(workPhase, 0)) / (double) workItem + ,(inum - h_ssa_itemLoc(workPhase, 0)) / (double) workItem ); #endif // record where workPhase ends - ssa_phaseLen(workPhase) = workItem; + h_ssa_phaseLen(workPhase) = workItem; } #ifdef DEBUG_SSA_BUILD_LOCALS fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" @@ -331,15 +352,30 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu #endif nl_size = inum; // record how much space is needed for the local work plan } + // count how many ghosts might have neighbors, and increase the work plan storage for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { int len = k_gbincount.h_view(workPhase + 1); - ssa_gitemLoc(workPhase,0) = nl_size; // record where workItem starts in ilist - ssa_gitemLen(workPhase,0) = len; + h_ssa_gitemLoc(workPhase,0) = nl_size; // record where workItem starts in ilist + h_ssa_gitemLen(workPhase,0) = len; nl_size += len; } list->grow(nl_size); // Make special larger SSA neighbor list + k_ssa_itemLoc.modify(); + k_ssa_itemLen.modify(); + k_ssa_gitemLoc.modify(); + k_ssa_gitemLen.modify(); + k_ssa_phaseOff.modify(); + k_ssa_phaseLen.modify(); + k_ssa_itemLoc.sync(); + k_ssa_itemLen.sync(); + k_ssa_gitemLen.sync(); + k_ssa_gitemLoc.sync(); + k_ssa_phaseOff.sync(); + k_ssa_phaseLen.sync(); + k_ssa_gphaseLen.sync(); + NPairSSAKokkosExecute data(*list, k_cutneighsq.view(), @@ -422,15 +458,27 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu Kokkos::parallel_for(ssa_phaseCt, LAMMPS_LAMBDA (const int workPhase) { data.build_locals_onePhase(firstTry, comm->me, workPhase); }); - data.neigh_list.inum = ssa_itemLoc(ssa_phaseCt-1,ssa_phaseLen(ssa_phaseCt-1)-1) + - ssa_itemLen(ssa_phaseCt-1,ssa_phaseLen(ssa_phaseCt-1)-1); + k_ssa_itemLoc.modify(); + k_ssa_itemLen.modify(); + k_ssa_phaseLen.modify(); + k_ssa_itemLoc.sync(); + k_ssa_itemLen.sync(); + k_ssa_phaseLen.sync(); + data.neigh_list.inum = h_ssa_itemLoc(ssa_phaseCt-1,h_ssa_phaseLen(ssa_phaseCt-1)-1) + + h_ssa_itemLen(ssa_phaseCt-1,h_ssa_phaseLen(ssa_phaseCt-1)-1); // loop over AIR ghost atoms, storing their local neighbors Kokkos::parallel_for(ssa_gphaseCt, LAMMPS_LAMBDA (const int workPhase) { data.build_ghosts_onePhase(workPhase); }); - data.neigh_list.gnum = ssa_gitemLoc(ssa_gphaseCt-1,ssa_gphaseLen(ssa_gphaseCt-1)-1) + - ssa_gitemLen(ssa_gphaseCt-1,ssa_gphaseLen(ssa_gphaseCt-1)-1) - data.neigh_list.inum; + k_ssa_gitemLoc.modify(); + k_ssa_gitemLen.modify(); + k_ssa_gphaseLen.modify(); + k_ssa_gitemLoc.sync(); + k_ssa_gitemLen.sync(); + k_ssa_gphaseLen.sync(); + data.neigh_list.gnum = h_ssa_gitemLoc(ssa_gphaseCt-1,h_ssa_gphaseLen(ssa_gphaseCt-1)-1) + + h_ssa_gitemLen(ssa_gphaseCt-1,h_ssa_gphaseLen(ssa_gphaseCt-1)-1) - data.neigh_list.inum; firstTry = false; DeviceType::fence(); @@ -445,12 +493,12 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu } } - k_ssa_phaseLen.modify(); - k_ssa_itemLoc.modify(); - k_ssa_itemLen.modify(); - k_ssa_gphaseLen.modify(); - k_ssa_gitemLoc.modify(); - k_ssa_gitemLen.modify(); + //k_ssa_phaseLen.modify(); + //k_ssa_itemLoc.modify(); + //k_ssa_itemLen.modify(); + //k_ssa_gphaseLen.modify(); + //k_ssa_gitemLoc.modify(); + //k_ssa_gitemLen.modify(); list->inum = data.neigh_list.inum; //FIXME once the above is in a parallel_for list->gnum = data.neigh_list.gnum; // it will need a deep_copy or something -- GitLab From efe60bf991c69d0cdd0e1f960f060c53abb62457 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 6 Jun 2017 13:10:04 -0600 Subject: [PATCH 239/337] Fixing more CUDA runtime issues --- src/KOKKOS/nbin_ssa_kokkos.cpp | 2 ++ src/KOKKOS/npair_ssa_kokkos.cpp | 8 ++++++-- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 6c9e3a3446..f11d7e18ef 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -212,6 +212,8 @@ void NBinSSAKokkos::bin_atoms() }); DeviceType::fence(); } + k_bins.modify(); + k_bincount.modify(); c_bins = bins; // bins won't change until the next bin_atoms //now dispose of the k_binID array diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 0c3a5985ff..368fb1a6ed 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -275,7 +275,11 @@ void NPairSSAKokkos::build(NeighList *list_) auto h_bincount = k_bincount.h_view; const typename ArrayTypes::t_int_2d_const c_bins = k_bins.view(); const typename ArrayTypes::t_int_1d_const_um c_stencil = k_stencil.view(); + k_stencil.sync(); + auto h_stencil = k_stencil.h_view; const typename ArrayTypes::t_int_1d_const c_nstencil_ssa = k_nstencil_ssa.view(); + k_nstencil_ssa.sync(); + auto h_nstencil_ssa = k_nstencil_ssa.h_view; int inum = 0; // loop over bins with local atoms, counting half of the neighbors @@ -302,8 +306,8 @@ void NPairSSAKokkos::build(NeighList *list_) int base_n = 0; bool include_same = false; // count all local atoms in the current stencil "subphase" as potential neighbors - for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { - const int jbin = ibin+c_stencil(k); + for (int k = h_nstencil_ssa(subphase); k < h_nstencil_ssa(subphase+1); k++) { + const int jbin = ibin+h_stencil(k); if (jbin != ibin) base_n += h_bincount(jbin); else include_same = true; } -- GitLab From 520ab26bd966b5fda778b5e30f4cbdeb95d8e842 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 7 Jun 2017 15:07:53 -0600 Subject: [PATCH 240/337] Fixing more CUDA runtime issues --- src/KOKKOS/nbin_ssa_kokkos.cpp | 3 +++ src/KOKKOS/npair_ssa_kokkos.cpp | 9 ++------- 2 files changed, 5 insertions(+), 7 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index f11d7e18ef..883ba25b24 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -216,6 +216,9 @@ void NBinSSAKokkos::bin_atoms() k_bincount.modify(); c_bins = bins; // bins won't change until the next bin_atoms + k_gbins.modify(); + k_gbincount.modify(); + //now dispose of the k_binID array k_binID = DAT::tdual_int_1d("NBinSSAKokkos::binID",0); binID = k_binID.view(); diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 368fb1a6ed..aec482993d 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -260,24 +260,18 @@ void NPairSSAKokkos::build(NeighList *list_) k_ssa_gitemLen.sync(); k_ssa_phaseOff.sync(); k_ssa_phaseLen.sync(); - k_ssa_gphaseLen.sync(); auto h_ssa_itemLoc = k_ssa_itemLoc.h_view; auto h_ssa_itemLen = k_ssa_itemLen.h_view; auto h_ssa_gitemLoc = k_ssa_gitemLoc.h_view; auto h_ssa_gitemLen = k_ssa_gitemLen.h_view; auto h_ssa_phaseOff = k_ssa_phaseOff.h_view; auto h_ssa_phaseLen = k_ssa_phaseLen.h_view; - auto h_ssa_gphaseLen = k_ssa_gphaseLen.h_view; { // Preflight the neighbor list workplan - const typename ArrayTypes::t_int_1d_const c_bincount = k_bincount.view(); k_bincount.sync(); auto h_bincount = k_bincount.h_view; - const typename ArrayTypes::t_int_2d_const c_bins = k_bins.view(); - const typename ArrayTypes::t_int_1d_const_um c_stencil = k_stencil.view(); k_stencil.sync(); auto h_stencil = k_stencil.h_view; - const typename ArrayTypes::t_int_1d_const c_nstencil_ssa = k_nstencil_ssa.view(); k_nstencil_ssa.sync(); auto h_nstencil_ssa = k_nstencil_ssa.h_view; int inum = 0; @@ -358,6 +352,7 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu } // count how many ghosts might have neighbors, and increase the work plan storage + k_gbincount.sync(); for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { int len = k_gbincount.h_view(workPhase + 1); h_ssa_gitemLoc(workPhase,0) = nl_size; // record where workItem starts in ilist @@ -370,7 +365,6 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu k_ssa_itemLen.modify(); k_ssa_gitemLoc.modify(); k_ssa_gitemLen.modify(); - k_ssa_phaseOff.modify(); k_ssa_phaseLen.modify(); k_ssa_itemLoc.sync(); k_ssa_itemLen.sync(); @@ -481,6 +475,7 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu k_ssa_gitemLoc.sync(); k_ssa_gitemLen.sync(); k_ssa_gphaseLen.sync(); + auto h_ssa_gphaseLen = k_ssa_gphaseLen.h_view; data.neigh_list.gnum = h_ssa_gitemLoc(ssa_gphaseCt-1,h_ssa_gphaseLen(ssa_gphaseCt-1)-1) + h_ssa_gitemLen(ssa_gphaseCt-1,h_ssa_gphaseLen(ssa_gphaseCt-1)-1) - data.neigh_list.inum; firstTry = false; -- GitLab From 611bb6f130355d88c1b89e710cf963b629b2a443 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 8 Jun 2017 09:31:51 -0600 Subject: [PATCH 241/337] Reduce memory churn in pair_table_rx_kokkos --- src/KOKKOS/pair_table_rx_kokkos.cpp | 26 ++++++++++++++------------ src/KOKKOS/pair_table_rx_kokkos.h | 5 +++++ 2 files changed, 19 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index eacaf83cf5..2f5a670537 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -534,10 +534,10 @@ static void compute_all_items( typename ArrayTypes::t_int_1d_const d_numneigh, typename ArrayTypes::t_x_array_randomread x, typename ArrayTypes::t_int_1d_randomread type, - Kokkos::View mixWtSite1old, - Kokkos::View mixWtSite2old, - Kokkos::View mixWtSite1, - Kokkos::View mixWtSite2, + Kokkos::View const& mixWtSite1old, + Kokkos::View const& mixWtSite2old, + Kokkos::View const& mixWtSite1, + Kokkos::View const& mixWtSite2, Few special_lj, Few, MAX_TYPES_STACKPARAMS+1> m_cutsq, typename ArrayTypes::t_ffloat_2d d_cutsq, @@ -597,10 +597,10 @@ static void getAllMixingWeights( int nspecies, int isite1, int isite2, bool fractionalWeighting, - Kokkos::View mixWtSite1old, - Kokkos::View mixWtSite2old, - Kokkos::View mixWtSite1, - Kokkos::View mixWtSite2) { + Kokkos::View const& mixWtSite1old, + Kokkos::View const& mixWtSite2old, + Kokkos::View const& mixWtSite1, + Kokkos::View const& mixWtSite2) { Kokkos::parallel_for(ntotal, LAMMPS_LAMBDA(int i) { getMixingWeights(dvector,nspecies,isite1,isite2,fractionalWeighting, @@ -651,10 +651,12 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) // loop over neighbors of my atoms const int ntotal = atom->nlocal + atom->nghost; - auto mixWtSite1old = Kokkos::View("PairTableRXKokkos::mixWtSite1old", ntotal); - auto mixWtSite2old = Kokkos::View("PairTableRXKokkos::mixWtSite2old", ntotal); - auto mixWtSite1 = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal); - auto mixWtSite2 = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal); + if (ntotal > mixWtSite1.dimension_0()) { + mixWtSite1old = Kokkos::View("PairTableRXKokkos::mixWtSite1old", ntotal); + mixWtSite2old = Kokkos::View("PairTableRXKokkos::mixWtSite2old", ntotal); + mixWtSite1 = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal); + mixWtSite2 = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal); + } getAllMixingWeights(ntotal, atomKK->k_dvector.template view(), nspecies, isite1, isite2, fractionalWeighting, diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 54c114a433..4230263dc9 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -96,6 +96,11 @@ class PairTableRXKokkos : public PairTable { /* PairTableRX members */ + Kokkos::View mixWtSite1old; + Kokkos::View mixWtSite2old; + Kokkos::View mixWtSite1; + Kokkos::View mixWtSite2; + int nspecies; char *site1, *site2; int isite1, isite2; -- GitLab From 6f24c58c1a31d6f7fe8cac237e22b21c8a159660 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 8 Jun 2017 09:52:00 -0600 Subject: [PATCH 242/337] Reduce memory churn in fix_rx_kokkos --- src/KOKKOS/fix_rx_kokkos.cpp | 52 ++++++++++++++++++++++-------------- 1 file changed, 32 insertions(+), 20 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index d994b2c5d1..92db54d234 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -79,6 +79,17 @@ FixRxKokkos::~FixRxKokkos() { //printf("Inside FixRxKokkos::~FixRxKokkos copymode= %d\n", copymode); if (copymode) return; + + if (localTempFlag) + memory->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal); + + memory->destroy_kokkos(k_sumWeights, sumWeights); + //memory->destroy_kokkos(k_sumWeights); + + //delete [] scratchSpace; + memory->destroy_kokkos(d_scratchSpace); + + memory->destroy_kokkos(k_cutsq); } /* ---------------------------------------------------------------------- */ @@ -1433,9 +1444,12 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF { const int count = nlocal + (newton_pair ? nghost : 0); - memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); - this->d_dpdThetaLocal = k_dpdThetaLocal.d_view; - this->h_dpdThetaLocal = k_dpdThetaLocal.h_view; + if (count > k_dpdThetaLocal.d_view.dimension_0()) { + memory->destroy_kokkos (k_dpdThetaLocal, dpdThetaLocal); + memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); + this->d_dpdThetaLocal = k_dpdThetaLocal.d_view; + this->h_dpdThetaLocal = k_dpdThetaLocal.h_view; + } const int neighflag = lmp->kokkos->neighflag; @@ -1527,7 +1541,10 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF //double *scratchSpace = new double[ scratchSpaceSize * nlocal ]; //typename ArrayTypes::t_double_1d d_scratchSpace("d_scratchSpace", scratchSpaceSize * nlocal); - memory->create_kokkos (d_scratchSpace, nlocal*scratchSpaceSize, "FixRxKokkos::d_scratchSpace"); + if (nlocal*scratchSpaceSize > d_scratchSpace.dimension_0()) { + memory->destroy_kokkos (d_scratchSpace); + memory->create_kokkos (d_scratchSpace, nlocal*scratchSpaceSize, "FixRxKokkos::d_scratchSpace"); + } #if 0 Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) @@ -1630,9 +1647,6 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF Kokkos::parallel_reduce( Kokkos::RangePolicy >(0,nlocal), *this, TotalCounters); #endif - //delete [] scratchSpace; - memory->destroy_kokkos (d_scratchSpace); - TimerType timer_ODE = getTimeStamp(); // Check the error flag for any failures. @@ -1651,9 +1665,6 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF atomKK->modified ( Host, DVECTOR_MASK ); - if (localTempFlag) - memory->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal); - TimerType timer_stop = getTimeStamp(); double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE); @@ -2012,8 +2023,11 @@ void FixRxKokkos::computeLocalTemperature() const int ntypes = atom->ntypes; //memory->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq"); - memory->create_kokkos (k_cutsq, ntypes+1, ntypes+1, "FixRxKokkos::k_cutsq"); - d_cutsq = k_cutsq.template view(); + if (ntypes+1 > k_cutsq.dimension_0()) { + memory->destroy_kokkos (k_cutsq); + memory->create_kokkos (k_cutsq, ntypes+1, ntypes+1, "FixRxKokkos::k_cutsq"); + d_cutsq = k_cutsq.template view(); + } for (int i = 1; i <= ntypes; ++i) for (int j = i; j <= ntypes; ++j) @@ -2030,9 +2044,12 @@ void FixRxKokkos::computeLocalTemperature() int sumWeightsCt = nlocal + (NEWTON_PAIR ? nghost : 0); //memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); - memory->create_kokkos (k_sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); - d_sumWeights = k_sumWeights.d_view; - h_sumWeights = k_sumWeights.h_view; + if (sumWeightsCt > k_sumWeights.d_view.dimension_0()) { + memory->destroy_kokkos(k_sumWeights, sumWeights); + memory->create_kokkos (k_sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); + d_sumWeights = k_sumWeights.d_view; + h_sumWeights = k_sumWeights.h_view; + } // Initialize the accumulator to zero ... //Kokkos::parallel_for (sumWeightsCt, @@ -2165,11 +2182,6 @@ void FixRxKokkos::computeLocalTemperature() Kokkos::parallel_for (Kokkos::RangePolicy >(0, nlocal), *this); #endif - // Clean up the local kokkos data. - //memory->destroy_kokkos(k_cutsq, h_cutsq); - memory->destroy_kokkos(k_cutsq); - //memory->destroy_kokkos(k_sumWeights, sumWeights); - memory->destroy_kokkos(k_sumWeights); } /* ---------------------------------------------------------------------- */ -- GitLab From 43cfa10ea48df7323ce4c15996aacddcb66b2228 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 8 Jun 2017 09:58:10 -0600 Subject: [PATCH 243/337] Reduce memory churn in pair_multi_lucy_rx_kokkos --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index ef30fdc6f6..f7e1bad056 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -180,10 +180,12 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in { const int ntotal = nlocal + nghost; - d_mixWtSite1old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1old",ntotal); - d_mixWtSite2old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2old",ntotal); - d_mixWtSite1 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1",ntotal); - d_mixWtSite2 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2",ntotal); + if (ntotal > d_mixWtSite1.dimension_0()) { + d_mixWtSite1old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1old",ntotal); + d_mixWtSite2old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2old",ntotal); + d_mixWtSite1 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1",ntotal); + d_mixWtSite2 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2",ntotal); + } Kokkos::parallel_for(Kokkos::RangePolicy(0,ntotal),*this); } -- GitLab From b4b7310884382a18f9439983a4c241c24998d88c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 8 Jun 2017 13:33:23 -0600 Subject: [PATCH 244/337] Fixing CUDA runtime issues in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 16 ++++++++-------- src/KOKKOS/pair_exp6_rx_kokkos.h | 2 +- 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 5b84f09fd6..1eb1c6c770 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -426,7 +426,7 @@ KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii, EV_FLOAT& ev) const { { - const bool one_type = (atom->ntypes == 1); + const bool one_type = (ntypes == 1); if (isite1 == isite2) if (one_type) this->vectorized_operator(ii, ev); @@ -797,7 +797,7 @@ KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics, const int &ii, EV_FLOAT& ev) const { { - const bool one_type = (atom->ntypes == 1); + const bool one_type = (ntypes == 1); if (isite1 == isite2) if (one_type) this->vectorized_operator(ii, ev); @@ -1653,18 +1653,18 @@ template void PairExp6rxKokkos::allocate() { allocated = 1; - int n = atom->ntypes; + ntypes = atom->ntypes; - memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) + memory->create(setflag,ntypes+1,ntypes+1,"pair:setflag"); + for (int i = 1; i <= ntypes; i++) + for (int j = i; j <= ntypes; j++) setflag[i][j] = 0; - memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + memory->create_kokkos(k_cutsq,cutsq,ntypes+1,ntypes+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_cutsq.template modify(); - memory->create(cut,n+1,n+1,"pair:cut_lj"); + memory->create(cut,ntypes+1,ntypes+1,"pair:cut_lj"); } diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 09283662a2..4c35c76851 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -145,7 +145,7 @@ class PairExp6rxKokkos : public PairExp6rx { int eflag,vflag; int nlocal,newton_pair,neighflag; double special_lj[4]; - int num_threads; + int num_threads,ntypes; typename AT::t_x_array_randomread x; typename AT::t_f_array f; -- GitLab From 86497949f20a2a6ae0609172e9aabf4e7221390d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 8 Jun 2017 13:40:20 -0600 Subject: [PATCH 245/337] Fixing CUDA runtime issues in fix_shardlow_kokkos --- src/KOKKOS/fix_shardlow_kokkos.cpp | 21 ++++++++++++++++----- src/KOKKOS/fix_shardlow_kokkos.h | 2 ++ 2 files changed, 18 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 52287d586c..b3d4e86244 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -444,9 +444,6 @@ void FixShardlowKokkos::ssa_update_dpde( rand_type rand_gen = rand_pool.get_state(id); #endif - const double boltz_inv = 1.0/force->boltz; - const double ftm2v = force->ftm2v; - const double dt = update->dt; int ct = count; int ii = start_ii; @@ -639,6 +636,16 @@ void FixShardlowKokkos::initial_integrate(int vflag) ssa_gitemLoc = np_ssa->ssa_gitemLoc; ssa_gitemLen = np_ssa->ssa_gitemLen; + np_ssa->k_ssa_itemLoc.template sync(); + np_ssa->k_ssa_itemLen.template sync(); + np_ssa->k_ssa_gitemLoc.template sync(); + np_ssa->k_ssa_gitemLen.template sync(); + + np_ssa->k_ssa_phaseLen.template sync(); + np_ssa->k_ssa_gphaseLen.template sync(); + auto h_ssa_phaseLen = np_ssa->k_ssa_phaseLen.h_view; + auto h_ssa_gphaseLen = np_ssa->k_ssa_gphaseLen.h_view; + int maxWorkItemCt = (int) ssa_itemLoc.dimension_1(); if (maxWorkItemCt < (int) ssa_gitemLoc.dimension_1()) { maxWorkItemCt = (int) ssa_gitemLoc.dimension_1(); @@ -670,9 +677,13 @@ void FixShardlowKokkos::initial_integrate(int vflag) deep_copy(d_hist, h_hist); #endif + boltz_inv = 1.0/force->boltz; + ftm2v = force->ftm2v; + dt = update->dt; + // process neighbors in the local AIR for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { - int workItemCt = ssa_phaseLen[workPhase]; + int workItemCt = h_ssa_phaseLen[workPhase]; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { @@ -692,7 +703,7 @@ void FixShardlowKokkos::initial_integrate(int vflag) //Loop over all 13 outward directions (7 stages) for (int workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) { // int airnum = workPhase + 1; - int workItemCt = ssa_gphaseLen[workPhase]; + int workItemCt = h_ssa_gphaseLen[workPhase]; // Communicate the updated velocities to all nodes comm->forward_comm_fix(this); diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 4dc47709e1..df8849d80b 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -68,6 +68,8 @@ class FixShardlowKokkos : public FixShardlow { #endif protected: + double boltz_inv,ftm2v,dt; + // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; -- GitLab From c51cadcc6c38ff2c939fb0bed46dd73c09873c2d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 9 Jun 2017 09:31:37 -0600 Subject: [PATCH 246/337] Fixing CUDA runtime issues in fix_shardlow_kokkos --- src/KOKKOS/fix_shardlow_kokkos.cpp | 66 ++++++++++++++++-------------- src/KOKKOS/fix_shardlow_kokkos.h | 17 +++++++- 2 files changed, 51 insertions(+), 32 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index b3d4e86244..d2fb937a57 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -436,7 +436,7 @@ template KOKKOS_INLINE_FUNCTION void FixShardlowKokkos::ssa_update_dpde( int start_ii, int count, int id -) +) const { #ifdef DPD_USE_RAN_MARS class RanMars *pRNG = pp_random[id]; @@ -682,26 +682,18 @@ void FixShardlowKokkos::initial_integrate(int vflag) dt = update->dt; // process neighbors in the local AIR - for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { + for (workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { int workItemCt = h_ssa_phaseLen[workPhase]; - if(atom->ntypes > MAX_TYPES_STACKPARAMS) { - Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { - int ct = ssa_itemLen(workPhase, workItem); - int ii = ssa_itemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct, workItem); - }); - } else { - Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { - int ct = ssa_itemLen(workPhase, workItem); - int ii = ssa_itemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct, workItem); - }); - } + + if(atom->ntypes > MAX_TYPES_STACKPARAMS) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); } //Loop over all 13 outward directions (7 stages) - for (int workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) { + for (workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) { // int airnum = workPhase + 1; int workItemCt = h_ssa_gphaseLen[workPhase]; @@ -713,27 +705,21 @@ void FixShardlowKokkos::initial_integrate(int vflag) // memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost); // memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost); + // must capture local variables, not class variables + auto l_uCond = uCond; + auto l_uMech = uMech; Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+nghost), LAMMPS_LAMBDA (const int i) { - uCond(i) = 0.0; - uMech(i) = 0.0; + l_uCond(i) = 0.0; + l_uMech(i) = 0.0; }); DeviceType::fence(); } // process neighbors in this AIR - if(atom->ntypes > MAX_TYPES_STACKPARAMS) { - Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { - int ct = ssa_gitemLen(workPhase, workItem); - int ii = ssa_gitemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct, workItem); - }); - } else { - Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { - int ct = ssa_gitemLen(workPhase, workItem); - int ii = ssa_gitemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct, workItem); - }); - } + if(atom->ntypes > MAX_TYPES_STACKPARAMS) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); // Communicate the ghost deltas to the atom owners comm->reverse_comm_fix(this); @@ -755,6 +741,24 @@ fprintf(stdout, "\n%6d %6d,%6d %6d: " copymode = 0; } +template +template +KOKKOS_INLINE_FUNCTION +void FixShardlowKokkos::operator()(TagFixShardlowSSAUpdateDPDE, const int &workItem) const { + const int ct = ssa_itemLen(workPhase, workItem); + const int ii = ssa_itemLoc(workPhase, workItem); + ssa_update_dpde(ii, ct, workItem); +} + +template +template +KOKKOS_INLINE_FUNCTION +void FixShardlowKokkos::operator()(TagFixShardlowSSAUpdateDPDEGhost, const int &workItem) const { + const int ct = ssa_gitemLen(workPhase, workItem); + const int ii = ssa_gitemLoc(workPhase, workItem); + ssa_update_dpde(ii, ct, workItem); +} + /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index df8849d80b..91a2fdbc97 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -30,6 +30,12 @@ FixStyle(shardlow/kk/host,FixShardlowKokkos) namespace LAMMPS_NS { +template +struct TagFixShardlowSSAUpdateDPDE{}; + +template +struct TagFixShardlowSSAUpdateDPDEGhost{}; + template class FixShardlowKokkos : public FixShardlow { public: @@ -60,6 +66,14 @@ class FixShardlowKokkos : public FixShardlow { F_FLOAT cutinv,halfsigma,kappa,alpha; }; + template + KOKKOS_INLINE_FUNCTION + void operator()(TagFixShardlowSSAUpdateDPDE, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagFixShardlowSSAUpdateDPDEGhost, const int&) const; + #ifdef DEBUG_PAIR_CT typename AT::t_int_2d d_counters; typename HAT::t_int_2d h_counters; @@ -68,6 +82,7 @@ class FixShardlowKokkos : public FixShardlow { #endif protected: + int workPhase; double boltz_inv,ftm2v,dt; // class PairDPDfdt *pairDPD; @@ -127,7 +142,7 @@ class FixShardlowKokkos : public FixShardlow { // void ssa_update_dpd(int, int); // Constant Temperature template KOKKOS_INLINE_FUNCTION - void ssa_update_dpde(int, int, int); // Constant Energy + void ssa_update_dpde(int, int, int) const; // Constant Energy }; -- GitLab From 3c8e75ad590ae35be1002ce88281d88d8bbfc6f9 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 9 Jun 2017 10:57:35 -0600 Subject: [PATCH 247/337] Add missing sync/modify to fix_shardlow_kokkos --- src/KOKKOS/fix_shardlow_kokkos.cpp | 27 ++++++++++++++++++--------- src/KOKKOS/fix_shardlow_kokkos.h | 2 +- 2 files changed, 19 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index d2fb937a57..0c7c51c821 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -73,11 +73,11 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0) { kokkosable = 1; -// atomKK = (AtomKokkos *) atom; -// execution_space = ExecutionSpaceFromDevice::space; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; -// datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | Q_MASK | TYPE_MASK; -// datamask_modify = Q_MASK | X_MASK; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; if (narg != 3) error->all(FLERR,"Illegal fix shardlow command"); @@ -167,6 +167,7 @@ void FixShardlowKokkos::init() //FIXME either create cutsq and fill it in, or just point to pairDPD's... // memory->destroy(cutsq); //FIXME // memory->create_kokkos(k_cutsq,cutsq,ntypes+1,ntypes+1,"FixShardlowKokkos:cutsq"); + k_pairDPDE->k_cutsq.template sync(); d_cutsq = k_pairDPDE->k_cutsq.template view(); //FIXME const double boltz2 = 2.0*force->boltz; @@ -288,10 +289,6 @@ void FixShardlowKokkos::ssa_update_dpd( rand_type rand_gen = rand_pool.get_state(id); #endif - const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j - const double boltz_inv = 1.0/force->boltz; - const double ftm2v = force->ftm2v; - const double dt = update->dt; int ct = count; int ii = start_ii; @@ -677,20 +674,24 @@ void FixShardlowKokkos::initial_integrate(int vflag) deep_copy(d_hist, h_hist); #endif + //theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j boltz_inv = 1.0/force->boltz; ftm2v = force->ftm2v; dt = update->dt; + k_params.template sync(); + // process neighbors in the local AIR + atomKK->sync(execution_space,X_MASK | V_MASK | TYPE_MASK | RMASS_MASK | UCOND_MASK | UMECH_MASK | DPDTHETA_MASK); for (workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { int workItemCt = h_ssa_phaseLen[workPhase]; - if(atom->ntypes > MAX_TYPES_STACKPARAMS) Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); } + atomKK->modified(execution_space,V_MASK | UCOND_MASK | UMECH_MASK); //Loop over all 13 outward directions (7 stages) for (workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) { @@ -698,7 +699,9 @@ void FixShardlowKokkos::initial_integrate(int vflag) int workItemCt = h_ssa_gphaseLen[workPhase]; // Communicate the updated velocities to all nodes + atomKK->sync(Host,V_MASK); comm->forward_comm_fix(this); + atomKK->modified(Host,V_MASK); if(k_pairDPDE){ // Zero out the ghosts' uCond & uMech to be used as delta accumulators @@ -706,6 +709,7 @@ void FixShardlowKokkos::initial_integrate(int vflag) // memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost); // must capture local variables, not class variables + atomKK->sync(execution_space,UCOND_MASK | UMECH_MASK); auto l_uCond = uCond; auto l_uMech = uMech; Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+nghost), LAMMPS_LAMBDA (const int i) { @@ -713,16 +717,21 @@ void FixShardlowKokkos::initial_integrate(int vflag) l_uMech(i) = 0.0; }); DeviceType::fence(); + atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK); } // process neighbors in this AIR + atomKK->sync(execution_space,X_MASK | V_MASK | TYPE_MASK | RMASS_MASK | UCOND_MASK | UMECH_MASK | DPDTHETA_MASK); if(atom->ntypes > MAX_TYPES_STACKPARAMS) Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); + atomKK->modified(execution_space,V_MASK | UCOND_MASK | UMECH_MASK); // Communicate the ghost deltas to the atom owners + atomKK->sync(Host,V_MASK | UCOND_MASK | UMECH_MASK); comm->reverse_comm_fix(this); + atomKK->modified(Host,V_MASK | UCOND_MASK | UMECH_MASK); } //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 91a2fdbc97..3dbbaaa61c 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -83,7 +83,7 @@ class FixShardlowKokkos : public FixShardlow { protected: int workPhase; - double boltz_inv,ftm2v,dt; + double theta_ij_inv,boltz_inv,ftm2v,dt; // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; -- GitLab From b96b6b9cd775b43007777ba2182949c331ca9fb2 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Jun 2017 14:04:16 -0600 Subject: [PATCH 248/337] Fixing error checks --- src/KOKKOS/fix_rx_kokkos.cpp | 2 +- src/USER-DPD/fix_shardlow.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index ac81e5c2a7..6fbdfad289 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -116,7 +116,7 @@ void FixRxKokkos::init() bool eos_flag = false; for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"eos/table/rx") == 0) eos_flag = true; + if (strncmp(modify->fix[i]->style,"eos/table/rx",3) == 0) eos_flag = true; if(!eos_flag) error->all(FLERR,"fix rx requires fix eos/table/rx to be specified"); if (update_kinetics_data) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index a1059e2fb0..f3057a6563 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -157,7 +157,7 @@ void FixShardlow::setup(int vflag) error->all(FLERR,"Cannot use constant temperature integration routines with DPD."); for (int i = 0; i < modify->nfix; i++){ - if (strcmp(modify->fix[i]->style,"shardlow") == 0) fixShardlow = true; + if (strncmp(modify->fix[i]->style,"shardlow",3) == 0) fixShardlow = true; if (strncmp(modify->fix[i]->style,"nve",3) == 0 || (strncmp(modify->fix[i]->style,"nph",3) == 0)){ if(fixShardlow) break; else error->all(FLERR,"The deterministic integrator must follow fix shardlow in the input file."); -- GitLab From 67a0183b333225a89902aba88c4bdc69160709d6 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Jun 2017 15:23:33 -0600 Subject: [PATCH 249/337] Removing atom2bin change since ssa neighlists aren't be used for occasional lists --- src/USER-DPD/nbin_ssa.cpp | 3 --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 2 +- 2 files changed, 1 insertion(+), 4 deletions(-) diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 5dacf52ee1..4c57a8e70f 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -76,7 +76,6 @@ void NBinSSA::bin_atoms() int nowned = atom->nlocal; // NOTE: nlocal was set to atom->nfirst above for (i = nall-1; i >= nowned; i--) { ibin = coord2ssaAIR(x[i]); - atom2bin[i] = ibin; if (ibin < 1) continue; // skip ghost atoms not in AIR if (mask[i] & bitmask) { bins[i] = gairhead_ssa[ibin]; @@ -86,7 +85,6 @@ void NBinSSA::bin_atoms() } else { for (i = nall-1; i >= nlocal; i--) { ibin = coord2ssaAIR(x[i]); - atom2bin[i] = ibin; if (ibin < 1) continue; // skip ghost atoms not in AIR bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; @@ -94,7 +92,6 @@ void NBinSSA::bin_atoms() } for (i = nlocal-1; i >= 0; i--) { ibin = coord2bin(x[i][0], x[i][1], x[i][2], xbin, ybin, zbin); - atom2bin[i] = ibin; // Find the bounding box of the local atoms in the bins if (xbin < lbinxlo) lbinxlo = xbin; if (xbin >= lbinxhi) lbinxhi = xbin + 1; diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 221aa5b454..a6479d4c4f 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -251,7 +251,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) ytmp = x[i][1]; ztmp = x[i][2]; - ibin = atom2bin[i]; + ibin = coord2bin(x[i],xbin,ybin,zbin); // loop over AIR ghost atoms in all bins in "full" stencil // Note: the non-AIR ghost atoms have already been filtered out -- GitLab From 3c88b2a9805b0908351759d76eb6421226e0c1d0 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 18 Jul 2017 09:53:26 -0600 Subject: [PATCH 250/337] Fixing execution space issues in KOKKOS package --- src/KOKKOS/atom_vec_angle_kokkos.h | 2 + src/KOKKOS/atom_vec_atomic_kokkos.h | 2 + src/KOKKOS/atom_vec_bond_kokkos.h | 2 + src/KOKKOS/atom_vec_charge_kokkos.h | 2 + src/KOKKOS/atom_vec_full_kokkos.h | 2 + src/KOKKOS/atom_vec_molecular_kokkos.h | 2 + src/KOKKOS/fix_deform_kokkos.h | 2 + src/KOKKOS/fix_reaxc_bonds_kokkos.cpp | 2 +- src/KOKKOS/fix_reaxc_bonds_kokkos.h | 2 + src/KOKKOS/fix_reaxc_species_kokkos.cpp | 2 +- src/KOKKOS/fix_reaxc_species_kokkos.h | 2 + src/KOKKOS/out.txt | 321 ++++++++++++++++++++++++ src/KOKKOS/pair_eam_kokkos.cpp | 4 +- src/KOKKOS/pair_kokkos.h | 6 +- src/KOKKOS/pair_reaxc_kokkos.cpp | 40 +-- src/KOKKOS/pair_reaxc_kokkos.h | 19 +- src/KOKKOS/verlet_kokkos.h | 2 + 17 files changed, 379 insertions(+), 35 deletions(-) create mode 100644 src/KOKKOS/out.txt diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h index 0a477b0386..abdd48fce5 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.h +++ b/src/KOKKOS/atom_vec_angle_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(angle/kk,AtomVecAngleKokkos) +AtomStyle(angle/kk/device,AtomVecAngleKokkos) +AtomStyle(angle/kk/host,AtomVecAngleKokkos) #else diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h index 0c3e24f9d9..5e9a72c2e3 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.h +++ b/src/KOKKOS/atom_vec_atomic_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(atomic/kk,AtomVecAtomicKokkos) +AtomStyle(atomic/kk/device,AtomVecAtomicKokkos) +AtomStyle(atomic/kk/host,AtomVecAtomicKokkos) #else diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h index e64017c99b..3dcc99fa78 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.h +++ b/src/KOKKOS/atom_vec_bond_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(bond/kk,AtomVecBondKokkos) +AtomStyle(bond/kk/device,AtomVecBondKokkos) +AtomStyle(bond/kk/host,AtomVecBondKokkos) #else diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h index 38e32458c6..f9b385e7ed 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.h +++ b/src/KOKKOS/atom_vec_charge_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(charge/kk,AtomVecChargeKokkos) +AtomStyle(charge/kk/device,AtomVecChargeKokkos) +AtomStyle(charge/kk/host,AtomVecChargeKokkos) #else diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h index 841707b338..760df087e1 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.h +++ b/src/KOKKOS/atom_vec_full_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(full/kk,AtomVecFullKokkos) +AtomStyle(full/kk/device,AtomVecFullKokkos) +AtomStyle(full/kk/host,AtomVecFullKokkos) #else diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h index 4ec26621cc..06444510e0 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.h +++ b/src/KOKKOS/atom_vec_molecular_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(molecular/kk,AtomVecMolecularKokkos) +AtomStyle(molecular/kk/device,AtomVecMolecularKokkos) +AtomStyle(molecular/kk/host,AtomVecMolecularKokkos) #else diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index 8fa12a2e37..69f65fbcf4 100644 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -14,6 +14,8 @@ #ifdef FIX_CLASS FixStyle(deform/kk,FixDeformKokkos) +FixStyle(deform/kk/device,FixDeformKokkos) +FixStyle(deform/kk/host,FixDeformKokkos) #else diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp index e4fb9385a5..0d74a49ed3 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp @@ -64,7 +64,7 @@ FixReaxCBondsKokkos::~FixReaxCBondsKokkos() void FixReaxCBondsKokkos::init() { - Pair *pair_kk = force->pair_match("reax/c/kk",1); + Pair *pair_kk = force->pair_match("reax/c/kk",0); if (pair_kk == NULL) error->all(FLERR,"Cannot use fix reax/c/bonds without " "pair_style reax/c/kk"); diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.h b/src/KOKKOS/fix_reaxc_bonds_kokkos.h index e85a7988f3..55adb6f8d9 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.h +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.h @@ -14,6 +14,8 @@ #ifdef FIX_CLASS FixStyle(reax/c/bonds/kk,FixReaxCBondsKokkos) +FixStyle(reax/c/bonds/kk/device,FixReaxCBondsKokkos) +FixStyle(reax/c/bonds/kk/host,FixReaxCBondsKokkos) #else diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxc_species_kokkos.cpp index 8b778ecf65..f2719f9f0e 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp +++ b/src/KOKKOS/fix_reaxc_species_kokkos.cpp @@ -66,7 +66,7 @@ FixReaxCSpeciesKokkos::~FixReaxCSpeciesKokkos() void FixReaxCSpeciesKokkos::init() { - Pair* pair_kk = force->pair_match("reax/c/kk",1); + Pair* pair_kk = force->pair_match("reax/c/kk",0); if (pair_kk == NULL) error->all(FLERR,"Cannot use fix reax/c/species/kk without " "pair_style reax/c/kk"); diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.h b/src/KOKKOS/fix_reaxc_species_kokkos.h index 64de060006..7c163b23b5 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.h +++ b/src/KOKKOS/fix_reaxc_species_kokkos.h @@ -14,6 +14,8 @@ #ifdef FIX_CLASS FixStyle(reax/c/species/kk,FixReaxCSpeciesKokkos) +FixStyle(reax/c/species/kk/device,FixReaxCSpeciesKokkos) +FixStyle(reax/c/species/kk/host,FixReaxCSpeciesKokkos) #else diff --git a/src/KOKKOS/out.txt b/src/KOKKOS/out.txt new file mode 100644 index 0000000000..00908bf69a --- /dev/null +++ b/src/KOKKOS/out.txt @@ -0,0 +1,321 @@ +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nrecv/11,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nrecv/11,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nrecv/12,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nrecv/12,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +comm_kokkos.cpp: Kokkos::parallel_for(nlocal,f); +comm_kokkos.cpp: Kokkos::parallel_for(config,f); +comm_kokkos.cpp: Kokkos::parallel_for(config,f); +domain_kokkos.cpp: Kokkos::parallel_reduce(nlocal,f,result); +domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); +domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); +domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); +domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,zero_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,scalar_functor,energy_onestep); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep); +fix_momentum_kokkos.cpp: Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(int i, double& update) { +fix_momentum_kokkos.cpp: Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(int i, double& update) { +fix_momentum_kokkos.cpp: Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { +fix_momentum_kokkos.cpp: Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { +fix_momentum_kokkos.cpp: Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { +fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); +fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); +fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); +fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_scan(inum,computeH_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,matvec_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,neigh_functor,m_cap); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(ignum,zero_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse12_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse13_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse13_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,norm1_functor,my_norm); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot1_functor,my_dot); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse22_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot2_functor,my_dot); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,precon1_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,precon_functor,my_dot); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,vecsum2_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse32_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse33_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse33_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,norm2_functor,my_norm); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot1_functor,my_dot); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse22_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot2_functor,my_dot); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,precon2_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,precon_functor,my_dot); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,vecsum2_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,vecacc1_functor,sum); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,vecacc2_functor,sum); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,calculateQ_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &doi) { +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &doi) { +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &doi) { +kokkos_type.h: Kokkos::parallel_for(view.span()*sizeof(typename ViewType::value_type)/4, f); +kokkos_type.h: Kokkos::parallel_for(view.capacity()*sizeof(typename ViewType::value_type)/4, f); +nbin_kokkos.cpp: Kokkos::parallel_for(mbins, f_zero); +nbin_kokkos.cpp: Kokkos::parallel_for(atom->nlocal+atom->nghost, f); +npair_kokkos.cpp: Kokkos::parallel_for(nall, f); +npair_kokkos.cpp: Kokkos::parallel_for(config, f); +npair_kokkos.cpp: Kokkos::parallel_for(nall, f); +npair_kokkos.cpp: Kokkos::parallel_for(config, f); +npair_kokkos.cpp: Kokkos::parallel_for(nall, f); +pair_eam_kokkos.cpp: Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); +pair_eam_kokkos.cpp: Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); +pair_kokkos.h: if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev); +pair_kokkos.h: else Kokkos::parallel_for(list->inum,ff); +pair_kokkos.h: if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev); +pair_kokkos.h: else Kokkos::parallel_for(list->inum,ff); +pair_reaxc_kokkos.cpp: Kokkos::parallel_reduce(inum,find_bond_functor,numbonds); +pair_reaxc_kokkos.cpp: Kokkos::parallel_scan(nlocal,pack_bond_buffer_functor); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,ff); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,ff); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(nlocal,f); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(nlocal,f); +pppm_kokkos.cpp: Kokkos::parallel_for(config,*this); +verlet_kokkos.cpp: Kokkos::parallel_for(atomKK->k_f.dimension_0(), diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index e848669947..6b2588475f 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -405,7 +405,7 @@ int PairEAMKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d d_sendlist = k_sendlist.view(); iswap = iswap_in; v_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); return n; } @@ -423,7 +423,7 @@ void PairEAMKokkos::unpack_forward_comm_kokkos(int n, int first_in, { first = first_in; v_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); } template diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index b0614a934b..a5a45dd2ec 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -540,11 +540,11 @@ void pair_virial_fdotr_compute(PairStyle* fpair) { EV_FLOAT virial; if (fpair->neighbor->includegroup == 0) { int nall = fpair->atom->nlocal + fpair->atom->nghost; - Kokkos::parallel_reduce(nall,PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nall),PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); } else { - Kokkos::parallel_reduce(fpair->atom->nfirst,PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,fpair->atom->nfirst),PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); EV_FLOAT virial_ghost; - Kokkos::parallel_reduce(fpair->atom->nghost,PairVirialFDotRCompute(fpair->x,fpair->f,fpair->atom->nlocal),virial_ghost); + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,fpair->atom->nghost),PairVirialFDotRCompute(fpair->x,fpair->f,fpair->atom->nlocal),virial_ghost); virial+=virial_ghost; } fpair->vflag_fdotr = 0; diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index 6be09548da..43559bde07 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -99,26 +99,26 @@ void PairReaxCKokkos::allocate() k_params_sing = Kokkos::DualView ("PairReaxC::params_sing",n+1); - paramssing = k_params_sing.d_view; + paramssing = k_params_sing.template view(); k_params_twbp = Kokkos::DualView ("PairReaxC::params_twbp",n+1,n+1); - paramstwbp = k_params_twbp.d_view; + paramstwbp = k_params_twbp.template view(); k_params_thbp = Kokkos::DualView ("PairReaxC::params_thbp",n+1,n+1,n+1); - paramsthbp = k_params_thbp.d_view; + paramsthbp = k_params_thbp.template view(); k_params_fbp = Kokkos::DualView ("PairReaxC::params_fbp",n+1,n+1,n+1,n+1); - paramsfbp = k_params_fbp.d_view; + paramsfbp = k_params_fbp.template view(); k_params_hbp = Kokkos::DualView ("PairReaxC::params_hbp",n+1,n+1,n+1); - paramshbp = k_params_hbp.d_view; + paramshbp = k_params_hbp.template view(); k_tap = DAT::tdual_ffloat_1d("pair:tap",8); - d_tap = k_tap.d_view; + d_tap = k_tap.template view(); h_tap = k_tap.h_view; } @@ -367,7 +367,7 @@ void PairReaxCKokkos::init_md() Init_Lookup_Tables(); k_LR = tdual_LR_lookup_table_kk_2d("lookup:LR",ntypes+1,ntypes+1); - d_LR = k_LR.d_view; + d_LR = k_LR.template view(); for (int i = 1; i <= ntypes; ++i) { for (int j = i; j <= ntypes; ++j) { @@ -382,19 +382,19 @@ void PairReaxCKokkos::init_md() k_LR.h_view(i,j).m = LR[i][j].m; k_LR.h_view(i,j).c = LR[i][j].c; - tdual_LR_data_1d k_y = tdual_LR_data_1d("lookup:LR[i,j].y",n); - tdual_cubic_spline_coef_1d k_H = tdual_cubic_spline_coef_1d("lookup:LR[i,j].H",n); - tdual_cubic_spline_coef_1d k_vdW = tdual_cubic_spline_coef_1d("lookup:LR[i,j].vdW",n); - tdual_cubic_spline_coef_1d k_CEvd = tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEvd",n); - tdual_cubic_spline_coef_1d k_ele = tdual_cubic_spline_coef_1d("lookup:LR[i,j].ele",n); - tdual_cubic_spline_coef_1d k_CEclmb = tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEclmb",n); + typename LR_lookup_table_kk::tdual_LR_data_1d k_y = typename LR_lookup_table_kk::tdual_LR_data_1d("lookup:LR[i,j].y",n); + typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_H = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].H",n); + typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_vdW = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].vdW",n); + typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_CEvd = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEvd",n); + typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_ele = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].ele",n); + typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_CEclmb = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEclmb",n); - k_LR.h_view(i,j).d_y = k_y.d_view; - k_LR.h_view(i,j).d_H = k_H.d_view; - k_LR.h_view(i,j).d_vdW = k_vdW.d_view; - k_LR.h_view(i,j).d_CEvd = k_CEvd.d_view; - k_LR.h_view(i,j).d_ele = k_ele.d_view; - k_LR.h_view(i,j).d_CEclmb = k_CEclmb.d_view; + k_LR.h_view(i,j).d_y = k_y.template view(); + k_LR.h_view(i,j).d_H = k_H.template view(); + k_LR.h_view(i,j).d_vdW = k_vdW.template view(); + k_LR.h_view(i,j).d_CEvd = k_CEvd.template view(); + k_LR.h_view(i,j).d_ele = k_ele.template view(); + k_LR.h_view(i,j).d_CEclmb = k_CEclmb.template view(); for (int k = 0; k < n; k++) { k_y.h_view(k) = LR[i][j].y[k]; @@ -1213,7 +1213,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeTabulatedLJCoulomb t = d_LR(tmin,tmax); /* Cubic Spline Interpolation */ diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h index 59c4d196d5..95fd7ced38 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.h +++ b/src/KOKKOS/pair_reaxc_kokkos.h @@ -39,14 +39,15 @@ PairStyle(reax/c/kk/host,PairReaxCKokkos) namespace LAMMPS_NS { -typedef Kokkos::DualView tdual_LR_data_1d; -typedef typename tdual_LR_data_1d::t_dev t_LR_data_1d; - -typedef Kokkos::DualView tdual_cubic_spline_coef_1d; -typedef typename tdual_cubic_spline_coef_1d::t_dev t_cubic_spline_coef_1d; - +template struct LR_lookup_table_kk { + typedef Kokkos::DualView tdual_LR_data_1d; + typedef typename tdual_LR_data_1d::t_dev t_LR_data_1d; + + typedef Kokkos::DualView tdual_cubic_spline_coef_1d; + typedef typename tdual_cubic_spline_coef_1d::t_dev t_cubic_spline_coef_1d; + double xmin, xmax; int n; double dx, inv_dx; @@ -397,7 +398,7 @@ class PairReaxCKokkos : public PairReaxC { HAT::t_virial_array h_vatom; DAT::tdual_float_1d k_tap; - DAT::t_float_1d d_tap; + typename AT::t_float_1d d_tap; HAT::t_float_1d h_tap; typename AT::t_float_1d d_bo_rij, d_hb_rsq, d_Deltap, d_Deltap_boc, d_total_bo; @@ -438,7 +439,9 @@ class PairReaxCKokkos : public PairReaxC { int bocnt,hbcnt; - typedef Kokkos::DualView tdual_LR_lookup_table_kk_2d; + typedef LR_lookup_table_kk LR_lookup_table_kk_DT; + + typedef Kokkos::DualView tdual_LR_lookup_table_kk_2d; typedef typename tdual_LR_lookup_table_kk_2d::t_dev t_LR_lookup_table_kk_2d; tdual_LR_lookup_table_kk_2d k_LR; diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index 6455239204..7b140b6f81 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -14,6 +14,8 @@ #ifdef INTEGRATE_CLASS IntegrateStyle(verlet/kk,VerletKokkos) +IntegrateStyle(verlet/kk/device,VerletKokkos) +IntegrateStyle(verlet/kk/host,VerletKokkos) #else -- GitLab From 9df61b642e564473b090f89bec12b0bfc2aa300c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 18 Jul 2017 10:44:45 -0600 Subject: [PATCH 251/337] Removing stray file --- src/KOKKOS/out.txt | 321 --------------------------------------------- 1 file changed, 321 deletions(-) delete mode 100644 src/KOKKOS/out.txt diff --git a/src/KOKKOS/out.txt b/src/KOKKOS/out.txt deleted file mode 100644 index 00908bf69a..0000000000 --- a/src/KOKKOS/out.txt +++ /dev/null @@ -1,321 +0,0 @@ -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nrecv/11,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nrecv/11,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nrecv/12,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nrecv/12,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -comm_kokkos.cpp: Kokkos::parallel_for(nlocal,f); -comm_kokkos.cpp: Kokkos::parallel_for(config,f); -comm_kokkos.cpp: Kokkos::parallel_for(config,f); -domain_kokkos.cpp: Kokkos::parallel_reduce(nlocal,f,result); -domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); -domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); -domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); -domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,zero_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,scalar_functor,energy_onestep); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep); -fix_momentum_kokkos.cpp: Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(int i, double& update) { -fix_momentum_kokkos.cpp: Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(int i, double& update) { -fix_momentum_kokkos.cpp: Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { -fix_momentum_kokkos.cpp: Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { -fix_momentum_kokkos.cpp: Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { -fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); -fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); -fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); -fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_scan(inum,computeH_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,matvec_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,neigh_functor,m_cap); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(ignum,zero_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse12_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse13_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse13_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,norm1_functor,my_norm); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot1_functor,my_dot); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse22_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot2_functor,my_dot); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,precon1_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,precon_functor,my_dot); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,vecsum2_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse32_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse33_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse33_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,norm2_functor,my_norm); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot1_functor,my_dot); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse22_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot2_functor,my_dot); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,precon2_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,precon_functor,my_dot); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,vecsum2_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,vecacc1_functor,sum); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,vecacc2_functor,sum); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,calculateQ_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &doi) { -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &doi) { -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &doi) { -kokkos_type.h: Kokkos::parallel_for(view.span()*sizeof(typename ViewType::value_type)/4, f); -kokkos_type.h: Kokkos::parallel_for(view.capacity()*sizeof(typename ViewType::value_type)/4, f); -nbin_kokkos.cpp: Kokkos::parallel_for(mbins, f_zero); -nbin_kokkos.cpp: Kokkos::parallel_for(atom->nlocal+atom->nghost, f); -npair_kokkos.cpp: Kokkos::parallel_for(nall, f); -npair_kokkos.cpp: Kokkos::parallel_for(config, f); -npair_kokkos.cpp: Kokkos::parallel_for(nall, f); -npair_kokkos.cpp: Kokkos::parallel_for(config, f); -npair_kokkos.cpp: Kokkos::parallel_for(nall, f); -pair_eam_kokkos.cpp: Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); -pair_eam_kokkos.cpp: Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); -pair_kokkos.h: if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev); -pair_kokkos.h: else Kokkos::parallel_for(list->inum,ff); -pair_kokkos.h: if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev); -pair_kokkos.h: else Kokkos::parallel_for(list->inum,ff); -pair_reaxc_kokkos.cpp: Kokkos::parallel_reduce(inum,find_bond_functor,numbonds); -pair_reaxc_kokkos.cpp: Kokkos::parallel_scan(nlocal,pack_bond_buffer_functor); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,ff); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,ff); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(nlocal,f); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(nlocal,f); -pppm_kokkos.cpp: Kokkos::parallel_for(config,*this); -verlet_kokkos.cpp: Kokkos::parallel_for(atomKK->k_f.dimension_0(), -- GitLab From 1b34bec81a2cca135b9b483f35800ce72e5f5e97 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 18 Jul 2017 10:59:34 -0600 Subject: [PATCH 252/337] Prefer DeviceType specification over RangePolicy --- src/KOKKOS/pair_kokkos.h | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index a5a45dd2ec..f0e357270c 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -513,6 +513,7 @@ EV_FLOAT pair_compute (PairStyle* fpair, NeighListKokkos struct PairVirialFDotRCompute { + typedef DeviceType device_type; typedef ArrayTypes AT; typedef EV_FLOAT value_type; typename AT::t_x_array_const_um x; @@ -540,11 +541,11 @@ void pair_virial_fdotr_compute(PairStyle* fpair) { EV_FLOAT virial; if (fpair->neighbor->includegroup == 0) { int nall = fpair->atom->nlocal + fpair->atom->nghost; - Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nall),PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); + Kokkos::parallel_reduce(nall,PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); } else { - Kokkos::parallel_reduce(Kokkos::RangePolicy(0,fpair->atom->nfirst),PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); + Kokkos::parallel_reduce(fpair->atom->nfirst,PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); EV_FLOAT virial_ghost; - Kokkos::parallel_reduce(Kokkos::RangePolicy(0,fpair->atom->nghost),PairVirialFDotRCompute(fpair->x,fpair->f,fpair->atom->nlocal),virial_ghost); + Kokkos::parallel_reduce(fpair->atom->nghost,PairVirialFDotRCompute(fpair->x,fpair->f,fpair->atom->nlocal),virial_ghost); virial+=virial_ghost; } fpair->vflag_fdotr = 0; -- GitLab From 8ed881947ff91ef1e87f0fa8a7abb04f50a1dc78 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 21 Jul 2017 14:28:13 -0600 Subject: [PATCH 253/337] Fix execution space in manybody potentials --- src/KOKKOS/pair_sw_kokkos.cpp | 6 +++--- src/KOKKOS/pair_sw_kokkos.h | 12 ++++++------ src/KOKKOS/pair_tersoff_kokkos.cpp | 2 +- src/KOKKOS/pair_vashishta_kokkos.cpp | 6 +++--- src/KOKKOS/pair_vashishta_kokkos.h | 8 ++++---- 5 files changed, 17 insertions(+), 17 deletions(-) diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index e5c947cc8e..3440f7c639 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -572,7 +572,7 @@ void PairSWKokkos::coeff(int narg, char **arg) k_map.template modify(); k_map.template sync(); - d_map = k_map.d_view; + d_map = k_map.template view(); } /* ---------------------------------------------------------------------- @@ -637,8 +637,8 @@ void PairSWKokkos::setup_params() k_params.template modify(); k_params.template sync(); - d_elem2param = k_elem2param.d_view; - d_params = k_params.d_view; + d_elem2param = k_elem2param.template view(); + d_params = k_params.template view(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h index b94e39335f..3152fb6e94 100644 --- a/src/KOKKOS/pair_sw_kokkos.h +++ b/src/KOKKOS/pair_sw_kokkos.h @@ -103,7 +103,7 @@ class PairSWKokkos : public PairSW { typedef typename tdual_int_3d::t_host t_host_int_3d; t_int_3d_randomread d_elem2param; - DAT::t_int_1d_randomread d_map; + typename AT::t_int_1d_randomread d_map; typedef Kokkos::DualView tdual_param_1d; typedef typename tdual_param_1d::t_dev t_param_1d; @@ -125,12 +125,12 @@ class PairSWKokkos : public PairSW { DAT::tdual_efloat_1d k_eatom; DAT::tdual_virial_array k_vatom; - typename ArrayTypes::t_efloat_1d d_eatom; - typename ArrayTypes::t_virial_array d_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d_randomread d_ilist; diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index 833c815ad9..3a5c2227ef 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -76,7 +76,7 @@ void PairTersoffKokkos::allocate() k_params = Kokkos::DualView ("PairTersoff::paramskk",n+1,n+1,n+1); - paramskk = k_params.d_view; + paramskk = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp index abdcfac89e..fe2394ae84 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.cpp +++ b/src/KOKKOS/pair_vashishta_kokkos.cpp @@ -573,7 +573,7 @@ void PairVashishtaKokkos::coeff(int narg, char **arg) k_map.template modify(); k_map.template sync(); - d_map = k_map.d_view; + d_map = k_map.template view(); } /* ---------------------------------------------------------------------- @@ -638,8 +638,8 @@ void PairVashishtaKokkos::setup_params() k_params.template modify(); k_params.template sync(); - d_elem2param = k_elem2param.d_view; - d_params = k_params.d_view; + d_elem2param = k_elem2param.template view(); + d_params = k_params.template view(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h index 174db2cb94..c5595bbd8a 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.h +++ b/src/KOKKOS/pair_vashishta_kokkos.h @@ -103,7 +103,7 @@ class PairVashishtaKokkos : public PairVashishta { typedef typename tdual_int_3d::t_host t_host_int_3d; t_int_3d_randomread d_elem2param; - DAT::t_int_1d_randomread d_map; + typename AT::t_int_1d_randomread d_map; typedef Kokkos::DualView tdual_param_1d; typedef typename tdual_param_1d::t_dev t_param_1d; @@ -128,9 +128,9 @@ class PairVashishtaKokkos : public PairVashishta { typename ArrayTypes::t_efloat_1d d_eatom; typename ArrayTypes::t_virial_array d_vatom; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d_randomread d_ilist; -- GitLab From f4b6b67f6ee6f09b3fc37ac952db065538f6ef75 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 21 Jul 2017 15:04:14 -0600 Subject: [PATCH 254/337] Fixing more execution space issues in KOKKOS package --- src/KOKKOS/angle_charmm_kokkos.cpp | 8 ++++---- src/KOKKOS/bond_fene_kokkos.cpp | 8 ++++---- src/KOKKOS/bond_fene_kokkos.h | 8 ++++---- src/KOKKOS/dihedral_charmm_kokkos.cpp | 20 +++++++++---------- src/KOKKOS/dihedral_opls_kokkos.cpp | 8 ++++---- src/KOKKOS/dihedral_opls_kokkos.h | 8 ++++---- src/KOKKOS/improper_harmonic_kokkos.cpp | 4 ++-- src/KOKKOS/pair_buck_coul_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_buck_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_buck_kokkos.cpp | 2 +- src/KOKKOS/pair_coul_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_coul_debye_kokkos.cpp | 2 +- src/KOKKOS/pair_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_eam_alloy_kokkos.cpp | 16 +++++++-------- src/KOKKOS/pair_eam_alloy_kokkos.h | 10 +++++----- src/KOKKOS/pair_eam_fs_kokkos.cpp | 16 +++++++-------- src/KOKKOS/pair_eam_fs_kokkos.h | 10 +++++----- src/KOKKOS/pair_eam_kokkos.cpp | 16 +++++++-------- src/KOKKOS/pair_eam_kokkos.h | 10 +++++----- ..._lj_charmm_coul_charmm_implicit_kokkos.cpp | 2 +- .../pair_lj_charmm_coul_charmm_kokkos.cpp | 2 +- .../pair_lj_charmm_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp | 2 +- .../pair_lj_class2_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_class2_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_expand_kokkos.cpp | 2 +- .../pair_lj_gromacs_coul_gromacs_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_gromacs_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_sdk_kokkos.cpp | 2 +- src/KOKKOS/pair_morse_kokkos.cpp | 2 +- src/KOKKOS/pair_tersoff_mod_kokkos.cpp | 2 +- src/KOKKOS/pair_tersoff_zbl_kokkos.cpp | 2 +- 37 files changed, 95 insertions(+), 95 deletions(-) diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp index 8dd22022d8..401a00c856 100644 --- a/src/KOKKOS/angle_charmm_kokkos.cpp +++ b/src/KOKKOS/angle_charmm_kokkos.cpp @@ -271,10 +271,10 @@ void AngleCharmmKokkos::coeff(int narg, char **arg) Kokkos::DualView k_k_ub("AngleCharmm::k_ub",n+1); Kokkos::DualView k_r_ub("AngleCharmm::r_ub",n+1); - d_k = k_k.d_view; - d_theta0 = k_theta0.d_view; - d_k_ub = k_k_ub.d_view; - d_r_ub = k_r_ub.d_view; + d_k = k_k.template view(); + d_theta0 = k_theta0.template view(); + d_k_ub = k_k_ub.template view(); + d_r_ub = k_r_ub.template view(); for (int i = 1; i <= n; i++) { k_k.h_view[i] = k[i]; diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp index 025838340b..8a716a98ef 100644 --- a/src/KOKKOS/bond_fene_kokkos.cpp +++ b/src/KOKKOS/bond_fene_kokkos.cpp @@ -253,10 +253,10 @@ void BondFENEKokkos::allocate() k_epsilon = DAT::tdual_ffloat_1d("BondFene::epsilon",n+1); k_sigma = DAT::tdual_ffloat_1d("BondFene::sigma",n+1); - d_k = k_k.d_view; - d_r0 = k_r0.d_view; - d_epsilon = k_epsilon.d_view; - d_sigma = k_sigma.d_view; + d_k = k_k.template view(); + d_r0 = k_r0.template view(); + d_epsilon = k_epsilon.template view(); + d_sigma = k_sigma.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h index c630abcafc..094685d0cf 100644 --- a/src/KOKKOS/bond_fene_kokkos.h +++ b/src/KOKKOS/bond_fene_kokkos.h @@ -85,10 +85,10 @@ class BondFENEKokkos : public BondFENE { DAT::tdual_ffloat_1d k_epsilon; DAT::tdual_ffloat_1d k_sigma; - DAT::t_ffloat_1d d_k; - DAT::t_ffloat_1d d_r0; - DAT::t_ffloat_1d d_epsilon; - DAT::t_ffloat_1d d_sigma; + typename AT::t_ffloat_1d d_k; + typename AT::t_ffloat_1d d_r0; + typename AT::t_ffloat_1d d_epsilon; + typename AT::t_ffloat_1d d_sigma; virtual void allocate(); }; diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index a8a8aade60..7f2117c97f 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -432,12 +432,12 @@ void DihedralCharmmKokkos::coeff(int narg, char **arg) Kokkos::DualView k_sin_shift("DihedralCharmm::sin_shift",nd+1); Kokkos::DualView k_weight("DihedralCharmm::weight",nd+1); - d_k = k_k.d_view; - d_multiplicity = k_multiplicity.d_view; - d_shift = k_shift.d_view; - d_cos_shift = k_cos_shift.d_view; - d_sin_shift = k_sin_shift.d_view; - d_weight = k_weight.d_view; + d_k = k_k.template view(); + d_multiplicity = k_multiplicity.template view(); + d_shift = k_shift.template view(); + d_cos_shift = k_cos_shift.template view(); + d_sin_shift = k_sin_shift.template view(); + d_weight = k_weight.template view(); int n = atom->ndihedraltypes; for (int i = 1; i <= n; i++) { @@ -479,10 +479,10 @@ void DihedralCharmmKokkos::init_style() Kokkos::DualView k_lj14_3("DihedralCharmm:lj14_3",n+1,n+1); Kokkos::DualView k_lj14_4("DihedralCharmm:lj14_4",n+1,n+1); - d_lj14_1 = k_lj14_1.d_view; - d_lj14_2 = k_lj14_2.d_view; - d_lj14_3 = k_lj14_3.d_view; - d_lj14_4 = k_lj14_4.d_view; + d_lj14_1 = k_lj14_1.template view(); + d_lj14_2 = k_lj14_2.template view(); + d_lj14_3 = k_lj14_3.template view(); + d_lj14_4 = k_lj14_4.template view(); if (weightflag) { diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp index e37d4d2ef5..0ee00ca8db 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.cpp +++ b/src/KOKKOS/dihedral_opls_kokkos.cpp @@ -348,10 +348,10 @@ void DihedralOPLSKokkos::allocate() k_k3 = DAT::tdual_ffloat_1d("DihedralOPLS::k3",n+1); k_k4 = DAT::tdual_ffloat_1d("DihedralOPLS::k4",n+1); - d_k1 = k_k1.d_view; - d_k2 = k_k2.d_view; - d_k3 = k_k3.d_view; - d_k4 = k_k4.d_view; + d_k1 = k_k1.template view(); + d_k2 = k_k2.template view(); + d_k3 = k_k3.template view(); + d_k4 = k_k4.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h index 0a8860c87c..2594f5e74d 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.h +++ b/src/KOKKOS/dihedral_opls_kokkos.h @@ -83,10 +83,10 @@ class DihedralOPLSKokkos : public DihedralOPLS { DAT::tdual_ffloat_1d k_k3; DAT::tdual_ffloat_1d k_k4; - DAT::t_ffloat_1d d_k1; - DAT::t_ffloat_1d d_k2; - DAT::t_ffloat_1d d_k3; - DAT::t_ffloat_1d d_k4; + typename AT::t_ffloat_1d d_k1; + typename AT::t_ffloat_1d d_k2; + typename AT::t_ffloat_1d d_k3; + typename AT::t_ffloat_1d d_k4; virtual void allocate(); }; diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp index 1e58e18c51..73e105864f 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.cpp +++ b/src/KOKKOS/improper_harmonic_kokkos.cpp @@ -309,8 +309,8 @@ void ImproperHarmonicKokkos::allocate() k_k = Kokkos::DualView("ImproperHarmonic::k",n+1); k_chi = Kokkos::DualView("ImproperHarmonic::chi",n+1); - d_k = k_k.d_view; - d_chi = k_chi.d_view; + d_k = k_k.template view(); + d_chi = k_chi.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp index 34fd427226..0da8a0a3d6 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp @@ -261,7 +261,7 @@ void PairBuckCoulCutKokkos::allocate() memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairBuckCoulCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index 243bac5ab7..3a5cbd868f 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -319,7 +319,7 @@ void PairBuckCoulLongKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairBuckCoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index d8534f7900..e7640471d5 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -197,7 +197,7 @@ void PairBuckKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairBuck::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp index 80ab01d91a..8edf093e2e 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp @@ -199,7 +199,7 @@ void PairCoulCutKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairCoulCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp index 0771572e46..c331ab8da8 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp @@ -221,7 +221,7 @@ void PairCoulDebyeKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairCoulDebye::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index 7dbadf4834..721e140e33 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -279,7 +279,7 @@ void PairCoulLongKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairCoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index f8b7a69d60..b7e0175147 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -101,8 +101,8 @@ void PairEAMAlloyKokkos::compute(int eflag_in, int vflag_in) nmax = atom->nmax; k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax); k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax); - d_rho = k_rho.d_view; - d_fp = k_fp.d_view; + d_rho = k_rho.template view(); + d_fp = k_fp.template view(); h_rho = k_rho.h_view; h_fp = k_fp.h_view; } @@ -322,9 +322,9 @@ void PairEAMAlloyKokkos::file2array() k_type2z2r.template modify(); k_type2z2r.template sync(); - d_type2frho = k_type2frho.d_view; - d_type2rhor = k_type2rhor.d_view; - d_type2z2r = k_type2z2r.d_view; + d_type2frho = k_type2frho.template view(); + d_type2rhor = k_type2rhor.template view(); + d_type2z2r = k_type2z2r.template view(); } /* ---------------------------------------------------------------------- */ @@ -358,9 +358,9 @@ void PairEAMAlloyKokkos::array2spline() k_z2r_spline.template modify(); k_z2r_spline.template sync(); - d_frho_spline = k_frho_spline.d_view; - d_rhor_spline = k_rhor_spline.d_view; - d_z2r_spline = k_z2r_spline.d_view; + d_frho_spline = k_frho_spline.template view(); + d_rhor_spline = k_rhor_spline.template view(); + d_z2r_spline = k_z2r_spline.template view(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h index d8c745b230..fb07eec32b 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.h +++ b/src/KOKKOS/pair_eam_alloy_kokkos.h @@ -130,15 +130,15 @@ class PairEAMAlloyKokkos : public PairEAM { DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_fp; - DAT::t_ffloat_1d d_rho; + typename AT::t_ffloat_1d d_rho; typename AT::t_ffloat_1d v_rho; - DAT::t_ffloat_1d d_fp; + typename AT::t_ffloat_1d d_fp; HAT::t_ffloat_1d h_rho; HAT::t_ffloat_1d h_fp; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typedef Kokkos::DualView tdual_ffloat_2d_n7; typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread; diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index 57820afb26..982082937e 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -101,8 +101,8 @@ void PairEAMFSKokkos::compute(int eflag_in, int vflag_in) nmax = atom->nmax; k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax); k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax); - d_rho = k_rho.d_view; - d_fp = k_fp.d_view; + d_rho = k_rho.template view(); + d_fp = k_fp.template view(); h_rho = k_rho.h_view; h_fp = k_fp.h_view; } @@ -322,9 +322,9 @@ void PairEAMFSKokkos::file2array() k_type2z2r.template modify(); k_type2z2r.template sync(); - d_type2frho = k_type2frho.d_view; - d_type2rhor = k_type2rhor.d_view; - d_type2z2r = k_type2z2r.d_view; + d_type2frho = k_type2frho.template view(); + d_type2rhor = k_type2rhor.template view(); + d_type2z2r = k_type2z2r.template view(); } /* ---------------------------------------------------------------------- */ @@ -358,9 +358,9 @@ void PairEAMFSKokkos::array2spline() k_z2r_spline.template modify(); k_z2r_spline.template sync(); - d_frho_spline = k_frho_spline.d_view; - d_rhor_spline = k_rhor_spline.d_view; - d_z2r_spline = k_z2r_spline.d_view; + d_frho_spline = k_frho_spline.template view(); + d_rhor_spline = k_rhor_spline.template view(); + d_z2r_spline = k_z2r_spline.template view(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h index 40375af066..d71ec2b887 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.h +++ b/src/KOKKOS/pair_eam_fs_kokkos.h @@ -130,15 +130,15 @@ class PairEAMFSKokkos : public PairEAM { DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_fp; - DAT::t_ffloat_1d d_rho; + typename AT::t_ffloat_1d d_rho; typename AT::t_ffloat_1d v_rho; - DAT::t_ffloat_1d d_fp; + typename AT::t_ffloat_1d d_fp; HAT::t_ffloat_1d h_rho; HAT::t_ffloat_1d h_fp; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typedef Kokkos::DualView tdual_ffloat_2d_n7; typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread; diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index 6b2588475f..8ac92a1766 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -96,8 +96,8 @@ void PairEAMKokkos::compute(int eflag_in, int vflag_in) nmax = atom->nmax; k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax); k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax); - d_rho = k_rho.d_view; - d_fp = k_fp.d_view; + d_rho = k_rho.template view(); + d_fp = k_fp.template view(); h_rho = k_rho.h_view; h_fp = k_fp.h_view; } @@ -322,9 +322,9 @@ void PairEAMKokkos::file2array() k_type2z2r.template modify(); k_type2z2r.template sync(); - d_type2frho = k_type2frho.d_view; - d_type2rhor = k_type2rhor.d_view; - d_type2z2r = k_type2z2r.d_view; + d_type2frho = k_type2frho.template view(); + d_type2rhor = k_type2rhor.template view(); + d_type2z2r = k_type2z2r.template view(); } /* ---------------------------------------------------------------------- */ @@ -358,9 +358,9 @@ void PairEAMKokkos::array2spline() k_z2r_spline.template modify(); k_z2r_spline.template sync(); - d_frho_spline = k_frho_spline.d_view; - d_rhor_spline = k_rhor_spline.d_view; - d_z2r_spline = k_z2r_spline.d_view; + d_frho_spline = k_frho_spline.template view(); + d_rhor_spline = k_rhor_spline.template view(); + d_z2r_spline = k_z2r_spline.template view(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h index 229b16471d..856cc51f77 100644 --- a/src/KOKKOS/pair_eam_kokkos.h +++ b/src/KOKKOS/pair_eam_kokkos.h @@ -127,15 +127,15 @@ class PairEAMKokkos : public PairEAM { DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_fp; - DAT::t_ffloat_1d d_rho; + typename AT::t_ffloat_1d d_rho; typename AT::t_ffloat_1d v_rho; - DAT::t_ffloat_1d d_fp; + typename AT::t_ffloat_1d d_fp; HAT::t_ffloat_1d h_rho; HAT::t_ffloat_1d h_fp; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typedef Kokkos::DualView tdual_ffloat_2d_n7; typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread; diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index c00b1fbae4..e7cf7ba42a 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -326,7 +326,7 @@ void PairLJCharmmCoulCharmmImplicitKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCharmmCoulCharmmImplicit::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index c88c7db2e3..a456d6e276 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -327,7 +327,7 @@ void PairLJCharmmCoulCharmmKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCharmmCoulCharmm::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 8ebc5f87f3..dffbbb638f 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -347,7 +347,7 @@ void PairLJCharmmCoulLongKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCharmmCoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp index 936eae79d5..0081aca4f1 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp @@ -264,7 +264,7 @@ void PairLJClass2CoulCutKokkos::allocate() memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJClass2CoulCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index 268213cdbc..b5dc358feb 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -316,7 +316,7 @@ void PairLJClass2CoulLongKokkos::allocate() memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJClass2CoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp index c899327d7c..34cc15279b 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp @@ -203,7 +203,7 @@ void PairLJClass2Kokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairLJClass2::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp index f4de48f176..c3fda01ce6 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp @@ -256,7 +256,7 @@ void PairLJCutCoulCutKokkos::allocate() memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCutCoulCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp index ad51dd0a88..b7a71cb99a 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp @@ -270,7 +270,7 @@ void PairLJCutCoulDebyeKokkos::allocate() memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCutCoulDebye::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index 89f263113e..9df5963676 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -288,7 +288,7 @@ void PairLJCutCoulDSFKokkos::allocate() memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCutCoulDSF::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index 4de51ca8d2..9bd79c7341 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -313,7 +313,7 @@ void PairLJCutCoulLongKokkos::allocate() memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCutCoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index ea78b73711..c90d5ad11c 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -198,7 +198,7 @@ void PairLJCutKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairLJCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp index 6b62150632..95ec252ad5 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.cpp +++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp @@ -205,7 +205,7 @@ void PairLJExpandKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairLJExpand::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index 0c492131dd..4b21b08eb3 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -310,7 +310,7 @@ void PairLJGromacsCoulGromacsKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJGromacsCoulGromacs::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp index 76d7abbe28..73a17d7b22 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp @@ -252,7 +252,7 @@ void PairLJGromacsKokkos::allocate() d_cut_inner_sq = k_cut_inner_sq.template view(); k_params = Kokkos::DualView("PairLJGromacs::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp index 41561c2988..2063f62b20 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp +++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp @@ -234,7 +234,7 @@ void PairLJSDKKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairLJSDK::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp index 3201fad215..08a9b82640 100644 --- a/src/KOKKOS/pair_morse_kokkos.cpp +++ b/src/KOKKOS/pair_morse_kokkos.cpp @@ -212,7 +212,7 @@ void PairMorseKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairMorse::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index d77ba2f141..9a59979f4c 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -76,7 +76,7 @@ void PairTersoffMODKokkos::allocate() k_params = Kokkos::DualView ("PairTersoffMOD::paramskk",n+1,n+1,n+1); - paramskk = k_params.d_view; + paramskk = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index 040d8c5230..8468bb01f5 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -87,7 +87,7 @@ void PairTersoffZBLKokkos::allocate() k_params = Kokkos::DualView ("PairTersoffZBL::paramskk",n+1,n+1,n+1); - paramskk = k_params.d_view; + paramskk = k_params.template view(); } /* ---------------------------------------------------------------------- -- GitLab From 8d485ea128d90a7b50bf90e5f47cb759be9e2074 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 21 Jul 2017 16:04:18 -0600 Subject: [PATCH 255/337] Remove hardcoded execution spaces --- src/KOKKOS/fix_nh_kokkos.cpp | 2 +- src/KOKKOS/fix_nve_kokkos.cpp | 2 +- src/KOKKOS/fix_qeq_reax_kokkos.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index fb03bf68c6..7136c776a1 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -80,7 +80,7 @@ void FixNHKokkos::init() FixNH::init(); atomKK->k_mass.modify(); - atomKK->k_mass.sync(); + atomKK->k_mass.sync(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp index eb41443bab..c071447eb7 100644 --- a/src/KOKKOS/fix_nve_kokkos.cpp +++ b/src/KOKKOS/fix_nve_kokkos.cpp @@ -46,7 +46,7 @@ void FixNVEKokkos::init() FixNVE::init(); atomKK->k_mass.modify(); - atomKK->k_mass.sync(); + atomKK->k_mass.sync(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index cef003222a..e54b53ae89 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -79,7 +79,7 @@ template void FixQEqReaxKokkos::init() { atomKK->k_q.modify(); - atomKK->k_q.sync(); + atomKK->k_q.sync(); FixQEqReax::init(); -- GitLab From 633ca33f2f9163a4bbe740801e28efa9d4a5d7ce Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 25 Jul 2017 13:08:24 -0600 Subject: [PATCH 256/337] Fix issue in Kokkos neighborlist --- src/KOKKOS/npair_kokkos.cpp | 10 ++++++++-- src/KOKKOS/npair_kokkos.h | 2 +- 2 files changed, 9 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index b7b550369d..fd5f9373f2 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -201,14 +201,20 @@ if (GHOST) { if (newton_pair) { NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_HAVE_CUDA - Kokkos::parallel_for(config, f); + if (ExecutionSpaceFromDevice::space == Device) + Kokkos::parallel_for(config, f); + else + Kokkos::parallel_for(nall, f); #else Kokkos::parallel_for(nall, f); #endif } else { NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_HAVE_CUDA - Kokkos::parallel_for(config, f); + if (ExecutionSpaceFromDevice::space == Device) + Kokkos::parallel_for(config, f); + else + Kokkos::parallel_for(nall, f); #else Kokkos::parallel_for(nall, f); #endif diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 53183114d3..a28b5ff978 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -409,7 +409,7 @@ struct NPairKokkosBuildFunctor { c.template build_Item(i); } - void operator() (typename Kokkos::TeamPolicy::member_type dev) const {} + void operator() (typename Kokkos::TeamPolicy::member_type dev) const {} // Should error out }; template -- GitLab From 557e5b964ad8ae26d61ddb4713575f3706fb6d74 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 25 Jul 2017 13:37:01 -0600 Subject: [PATCH 257/337] Fixing Kokkos execution space issue with regions --- src/KOKKOS/fix_setforce_kokkos.cpp | 6 +- src/KOKKOS/fix_setforce_kokkos.h | 4 +- src/KOKKOS/out.txt | 119 +++++++++++++++++++++++++++++ src/KOKKOS/region_block_kokkos.cpp | 6 +- src/KOKKOS/region_block_kokkos.h | 4 +- src/accelerator_kokkos.h | 2 +- src/region.cpp | 2 +- src/region.h | 2 +- 8 files changed, 134 insertions(+), 11 deletions(-) create mode 100644 src/KOKKOS/out.txt diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp index 5e26ef3610..2ef04ad6ee 100644 --- a/src/KOKKOS/fix_setforce_kokkos.cpp +++ b/src/KOKKOS/fix_setforce_kokkos.cpp @@ -89,8 +89,10 @@ void FixSetForceKokkos::post_force(int vflag) if (iregion >= 0) { region = domain->regions[iregion]; region->prematch(); - d_match = DAT::t_int_1d("setforce:d_match",nlocal); - region->match_all_kokkos(groupbit,d_match); + DAT::tdual_int_1d k_match = DAT::tdual_int_1d("setforce:k_match",nlocal); + region->match_all_kokkos(groupbit,k_match); + k_match.template sync(); + d_match = k_match.template view(); } // reallocate sforce array if necessary diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h index dffa22c93a..3cbf3d3720 100644 --- a/src/KOKKOS/fix_setforce_kokkos.h +++ b/src/KOKKOS/fix_setforce_kokkos.h @@ -75,8 +75,8 @@ class FixSetForceKokkos : public FixSetForce { private: DAT::tdual_ffloat_2d k_sforce; - DAT::t_ffloat_2d_randomread d_sforce; - DAT::t_int_1d d_match; + typename AT::t_ffloat_2d_randomread d_sforce; + typename AT::t_int_1d d_match; typename AT::t_x_array_randomread x; typename AT::t_f_array f; diff --git a/src/KOKKOS/out.txt b/src/KOKKOS/out.txt new file mode 100644 index 0000000000..0452e263ab --- /dev/null +++ b/src/KOKKOS/out.txt @@ -0,0 +1,119 @@ +atom_vec_angle_kokkos.cpp: k_count.modify(); +atom_vec_angle_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); +atom_vec_angle_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); +atom_vec_angle_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); +atom_vec_angle_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); +atom_vec_angle_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); +atom_vec_angle_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); +atom_vec_angle_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); +atom_vec_angle_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_nspecial.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_special.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_num_bond.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_bond_type.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_bond_atom.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_num_angle.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_angle_type.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_angle_atom1.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_angle_atom2.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_angle_atom3.modify(); +atom_vec_atomic_kokkos.cpp: k_count.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); +atom_vec_bond_kokkos.cpp: k_count.modify(); +atom_vec_bond_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); +atom_vec_bond_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); +atom_vec_bond_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); +atom_vec_bond_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); +atom_vec_bond_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); +atom_vec_bond_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); +atom_vec_bond_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); +atom_vec_bond_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); +atom_vec_bond_kokkos.cpp: atomKK->k_nspecial.modify(); +atom_vec_bond_kokkos.cpp: atomKK->k_special.modify(); +atom_vec_bond_kokkos.cpp: atomKK->k_num_bond.modify(); +atom_vec_bond_kokkos.cpp: atomKK->k_bond_type.modify(); +atom_vec_bond_kokkos.cpp: atomKK->k_bond_atom.modify(); +atom_vec_charge_kokkos.cpp: k_count.modify(); +atom_vec_charge_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); +atom_vec_charge_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); +atom_vec_charge_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); +atom_vec_charge_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); +atom_vec_charge_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); +atom_vec_charge_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); +atom_vec_charge_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); +atom_vec_charge_kokkos.cpp: if (mask & Q_MASK) atomKK->k_q.modify(); +atom_vec_full_kokkos.cpp: k_count.modify(); +atom_vec_full_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); +atom_vec_full_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); +atom_vec_full_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); +atom_vec_full_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); +atom_vec_full_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); +atom_vec_full_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); +atom_vec_full_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); +atom_vec_full_kokkos.cpp: if (mask & Q_MASK) atomKK->k_q.modify(); +atom_vec_full_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_nspecial.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_special.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_num_bond.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_bond_type.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_bond_atom.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_num_angle.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_angle_type.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_angle_atom1.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_angle_atom2.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_angle_atom3.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_num_dihedral.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_dihedral_type.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom1.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom2.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom3.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom4.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_num_improper.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_improper_type.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_improper_atom1.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_improper_atom2.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_improper_atom3.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_improper_atom4.modify(); +atom_vec_molecular_kokkos.cpp: k_count.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_nspecial.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_special.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_num_bond.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_bond_type.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_bond_atom.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_num_angle.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_angle_type.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_angle_atom1.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_angle_atom2.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_angle_atom3.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_num_dihedral.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_type.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom1.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom2.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom3.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom4.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_num_improper.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_improper_type.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom1.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom2.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom3.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom4.modify(); +comm_kokkos.cpp: k_buf_send.modify(); +neighbor_kokkos.cpp: k_bondlist.modify(); +neighbor_kokkos.cpp: k_anglelist.modify(); +neighbor_kokkos.cpp: k_dihedrallist.modify(); +neighbor_kokkos.cpp: k_improperlist.modify(); +verlet_kokkos.cpp: atomKK->k_f.modify(); diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp index 6734d7fdd1..90fd47ab06 100644 --- a/src/KOKKOS/region_block_kokkos.cpp +++ b/src/KOKKOS/region_block_kokkos.cpp @@ -54,10 +54,10 @@ int RegBlockKokkos::k_inside(double x, double y, double z) const } template -void RegBlockKokkos::match_all_kokkos(int groupbit_in, DAT::t_int_1d d_match_in) +void RegBlockKokkos::match_all_kokkos(int groupbit_in, DAT::tdual_int_1d k_match_in) { groupbit = groupbit_in; - d_match = d_match_in; + d_match = k_match_in.template view(); atomKK->sync(Device, X_MASK | MASK_MASK); @@ -69,6 +69,8 @@ void RegBlockKokkos::match_all_kokkos(int groupbit_in, DAT::t_int_1d Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); DeviceType::fence(); copymode = 0; + + k_match_in.template modify(); } template diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h index f570e3ed33..e14ac4d0c0 100644 --- a/src/KOKKOS/region_block_kokkos.h +++ b/src/KOKKOS/region_block_kokkos.h @@ -39,14 +39,14 @@ class RegBlockKokkos : public RegBlock { RegBlockKokkos(class LAMMPS *, int, char **); ~RegBlockKokkos(); - void match_all_kokkos(int, DAT::t_int_1d); + void match_all_kokkos(int, DAT::tdual_int_1d); KOKKOS_INLINE_FUNCTION void operator()(TagRegBlockMatchAll, const int&) const; private: int groupbit; - DAT::t_int_1d d_match; + typename AT::t_int_1d d_match; typename AT::t_x_array_randomread x; typename AT::t_int_1d_randomread mask; diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h index d9794023b0..8ea5b9d4d2 100644 --- a/src/accelerator_kokkos.h +++ b/src/accelerator_kokkos.h @@ -99,7 +99,7 @@ class DAT { public: typedef double tdual_xfloat_1d; typedef double tdual_FFT_SCALAR_1d; - typedef int t_int_1d; + typedef int tdual_int_1d; typedef int tdual_int_2d; }; diff --git a/src/region.cpp b/src/region.cpp index e69fdc79d5..d2ef481cb7 100644 --- a/src/region.cpp +++ b/src/region.cpp @@ -146,7 +146,7 @@ int Region::match(double x, double y, double z) generate error if Kokkos function defaults to base class ------------------------------------------------------------------------- */ -void Region::match_all_kokkos(int, DAT::t_int_1d) +void Region::match_all_kokkos(int, DAT::tdual_int_1d) { error->all(FLERR,"Can only use Kokkos supported regions with Kokkos package"); } diff --git a/src/region.h b/src/region.h index 9c693bfcd5..5b4238acb4 100644 --- a/src/region.h +++ b/src/region.h @@ -99,7 +99,7 @@ class Region : protected Pointers { // Kokkos function, implemented by each Kokkos region - virtual void match_all_kokkos(int, DAT::t_int_1d); + virtual void match_all_kokkos(int, DAT::tdual_int_1d); protected: void add_contact(int, double *, double, double, double); -- GitLab From d3fa882280a93affd1b55223395200feba7f7b3d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 25 Jul 2017 13:49:23 -0600 Subject: [PATCH 258/337] Fix execution space issues in Kokkos EAM pairstyles --- src/KOKKOS/pair_eam_alloy_kokkos.cpp | 4 ++-- src/KOKKOS/pair_eam_fs_kokkos.cpp | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index b7e0175147..aa68d0a054 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -405,7 +405,7 @@ int PairEAMAlloyKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_i d_sendlist = k_sendlist.view(); iswap = iswap_in; v_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); return n; } @@ -423,7 +423,7 @@ void PairEAMAlloyKokkos::unpack_forward_comm_kokkos(int n, int first { first = first_in; v_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); } template diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index 982082937e..a982f94ec4 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -405,7 +405,7 @@ int PairEAMFSKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_ d_sendlist = k_sendlist.view(); iswap = iswap_in; v_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); return n; } @@ -423,7 +423,7 @@ void PairEAMFSKokkos::unpack_forward_comm_kokkos(int n, int first_in { first = first_in; v_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); } template -- GitLab From c3c9f357fdfa6753eaa056bc17a3fe0dd3aaaa6a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 25 Jul 2017 14:37:41 -0600 Subject: [PATCH 259/337] Fix concurrent modification issue in comm_kokkos --- src/KOKKOS/comm_kokkos.cpp | 1 + src/KOKKOS/out.txt | 119 ------------------------------------- 2 files changed, 1 insertion(+), 119 deletions(-) delete mode 100644 src/KOKKOS/out.txt diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index f38a6c21c9..2b19908396 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -488,6 +488,7 @@ void CommKokkos::exchange_device() if (true) { if (k_sendflag.h_view.dimension_0()(); k_count.h_view(0) = k_exchange_sendlist.h_view.dimension_0(); while (k_count.h_view(0)>=k_exchange_sendlist.h_view.dimension_0()) { k_count.h_view(0) = 0; diff --git a/src/KOKKOS/out.txt b/src/KOKKOS/out.txt deleted file mode 100644 index 0452e263ab..0000000000 --- a/src/KOKKOS/out.txt +++ /dev/null @@ -1,119 +0,0 @@ -atom_vec_angle_kokkos.cpp: k_count.modify(); -atom_vec_angle_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); -atom_vec_angle_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); -atom_vec_angle_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); -atom_vec_angle_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); -atom_vec_angle_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); -atom_vec_angle_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); -atom_vec_angle_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); -atom_vec_angle_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_nspecial.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_special.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_num_bond.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_bond_type.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_bond_atom.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_num_angle.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_angle_type.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_angle_atom1.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_angle_atom2.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_angle_atom3.modify(); -atom_vec_atomic_kokkos.cpp: k_count.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); -atom_vec_bond_kokkos.cpp: k_count.modify(); -atom_vec_bond_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); -atom_vec_bond_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); -atom_vec_bond_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); -atom_vec_bond_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); -atom_vec_bond_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); -atom_vec_bond_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); -atom_vec_bond_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); -atom_vec_bond_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); -atom_vec_bond_kokkos.cpp: atomKK->k_nspecial.modify(); -atom_vec_bond_kokkos.cpp: atomKK->k_special.modify(); -atom_vec_bond_kokkos.cpp: atomKK->k_num_bond.modify(); -atom_vec_bond_kokkos.cpp: atomKK->k_bond_type.modify(); -atom_vec_bond_kokkos.cpp: atomKK->k_bond_atom.modify(); -atom_vec_charge_kokkos.cpp: k_count.modify(); -atom_vec_charge_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); -atom_vec_charge_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); -atom_vec_charge_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); -atom_vec_charge_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); -atom_vec_charge_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); -atom_vec_charge_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); -atom_vec_charge_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); -atom_vec_charge_kokkos.cpp: if (mask & Q_MASK) atomKK->k_q.modify(); -atom_vec_full_kokkos.cpp: k_count.modify(); -atom_vec_full_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); -atom_vec_full_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); -atom_vec_full_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); -atom_vec_full_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); -atom_vec_full_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); -atom_vec_full_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); -atom_vec_full_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); -atom_vec_full_kokkos.cpp: if (mask & Q_MASK) atomKK->k_q.modify(); -atom_vec_full_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_nspecial.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_special.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_num_bond.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_bond_type.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_bond_atom.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_num_angle.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_angle_type.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_angle_atom1.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_angle_atom2.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_angle_atom3.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_num_dihedral.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_dihedral_type.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom1.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom2.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom3.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom4.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_num_improper.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_improper_type.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_improper_atom1.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_improper_atom2.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_improper_atom3.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_improper_atom4.modify(); -atom_vec_molecular_kokkos.cpp: k_count.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_nspecial.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_special.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_num_bond.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_bond_type.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_bond_atom.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_num_angle.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_angle_type.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_angle_atom1.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_angle_atom2.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_angle_atom3.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_num_dihedral.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_type.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom1.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom2.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom3.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom4.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_num_improper.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_improper_type.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom1.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom2.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom3.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom4.modify(); -comm_kokkos.cpp: k_buf_send.modify(); -neighbor_kokkos.cpp: k_bondlist.modify(); -neighbor_kokkos.cpp: k_anglelist.modify(); -neighbor_kokkos.cpp: k_dihedrallist.modify(); -neighbor_kokkos.cpp: k_improperlist.modify(); -verlet_kokkos.cpp: atomKK->k_f.modify(); -- GitLab From 8f59c0e188b9dc0d03621a58a78b81a16cd05546 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 27 Jul 2017 08:51:17 -0600 Subject: [PATCH 260/337] Fix modify/sync issue in neigh_bond_kokkos --- src/KOKKOS/neigh_bond_kokkos.cpp | 16 ++++++++++++++++ src/KOKKOS/neighbor_kokkos.cpp | 20 -------------------- 2 files changed, 16 insertions(+), 20 deletions(-) diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp index 767def70c2..ca7dc1582b 100644 --- a/src/KOKKOS/neigh_bond_kokkos.cpp +++ b/src/KOKKOS/neigh_bond_kokkos.cpp @@ -307,6 +307,8 @@ void NeighBondKokkos::bond_all() "Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_bondlist.modify(); } template @@ -401,6 +403,8 @@ void NeighBondKokkos::bond_partial() "Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_bondlist.modify(); } template @@ -521,6 +525,8 @@ void NeighBondKokkos::angle_all() "Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_anglelist.modify(); } template @@ -622,6 +628,8 @@ void NeighBondKokkos::angle_partial() "Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_anglelist.modify(); } template @@ -762,6 +770,8 @@ void NeighBondKokkos::dihedral_all() "Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_dihedrallist.modify(); } template @@ -868,6 +878,8 @@ void NeighBondKokkos::dihedral_partial() "Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_dihedrallist.modify(); } template @@ -1030,6 +1042,8 @@ void NeighBondKokkos::improper_all() "Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_improperlist.modify(); } template @@ -1136,6 +1150,8 @@ void NeighBondKokkos::improper_partial() "Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_improperlist.modify(); } template diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp index e40e6a238c..8eda7ee55c 100644 --- a/src/KOKKOS/neighbor_kokkos.cpp +++ b/src/KOKKOS/neighbor_kokkos.cpp @@ -387,16 +387,6 @@ void NeighborKokkos::build_topology() { k_dihedrallist = neighbond_device.k_dihedrallist; k_improperlist = neighbond_device.k_improperlist; - k_bondlist.sync(); - k_anglelist.sync(); - k_dihedrallist.sync(); - k_improperlist.sync(); - - k_bondlist.modify(); - k_anglelist.modify(); - k_dihedrallist.modify(); - k_improperlist.modify(); - // Transfer topology neighbor lists to Host for non-Kokkos styles if (force->bond && force->bond->execution_space == Host) @@ -415,15 +405,5 @@ void NeighborKokkos::build_topology() { k_anglelist = neighbond_host.k_anglelist; k_dihedrallist = neighbond_host.k_dihedrallist; k_improperlist = neighbond_host.k_improperlist; - - k_bondlist.sync(); - k_anglelist.sync(); - k_dihedrallist.sync(); - k_improperlist.sync(); - - k_bondlist.modify(); - k_anglelist.modify(); - k_dihedrallist.modify(); - k_improperlist.modify(); } } -- GitLab From 8e834d8be149fced6868362b8585ecb316e78be5 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 27 Jul 2017 09:37:16 -0600 Subject: [PATCH 261/337] Add missing sync to neigh_bond_kokkos --- src/KOKKOS/neigh_bond_kokkos.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp index ca7dc1582b..a8c230fa59 100644 --- a/src/KOKKOS/neigh_bond_kokkos.cpp +++ b/src/KOKKOS/neigh_bond_kokkos.cpp @@ -439,6 +439,8 @@ void NeighBondKokkos::bond_check() int flag = 0; update_domain_variables(); + atomKK->sync(execution_space, X_MASK); + k_bondlist.sync(); Kokkos::parallel_reduce(Kokkos::RangePolicy(0,neighbor->nbondlist),*this,flag); DeviceType::fence(); @@ -672,6 +674,8 @@ void NeighBondKokkos::angle_check() // in case angle potential computes any of them update_domain_variables(); + atomKK->sync(execution_space, X_MASK); + k_anglelist.sync(); Kokkos::parallel_reduce(Kokkos::RangePolicy(0,neighbor->nanglelist),*this,flag); DeviceType::fence(); @@ -927,6 +931,8 @@ void NeighBondKokkos::dihedral_check(int nlist, typename AT::t_int_2 // in case dihedral/improper potential computes any of them update_domain_variables(); + atomKK->sync(execution_space, X_MASK); + k_dihedrallist.sync(); Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlist),*this,flag); DeviceType::fence(); -- GitLab From 7edb294b447c62d3d2dbd4f9df984fb8d14f9a7c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 28 Jul 2017 10:44:08 -0600 Subject: [PATCH 262/337] Fix execution space issues in comm_kokkos --- src/KOKKOS/comm_kokkos.cpp | 29 +++++++++++------------------ 1 file changed, 11 insertions(+), 18 deletions(-) diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index 2b19908396..adc8da501c 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -472,8 +472,6 @@ void CommKokkos::exchange_device() subhi = domain->subhi_lamda; } - atomKK->sync(ExecutionSpaceFromDevice::space,ALL_MASK); - // loop over dimensions for (int dim = 0; dim < 3; dim++) { @@ -602,8 +600,6 @@ void CommKokkos::exchange_device() } - atomKK->modified(ExecutionSpaceFromDevice::space,ALL_MASK); - if (atom->firstgroupname) { /* this is not yet implemented with Kokkos */ atomKK->sync(Host,ALL_MASK); @@ -704,8 +700,8 @@ void CommKokkos::borders_device() { AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec; ExecutionSpace exec_space = ExecutionSpaceFromDevice::space; - k_sendlist.modify(); - atomKK->sync(exec_space,ALL_MASK); + k_sendlist.sync(); + atomKK->sync(exec_space,X_MASK); // do swaps over all 3 dimensions @@ -754,12 +750,10 @@ void CommKokkos::borders_device() { if (sendflag) { if (!bordergroup || ineed >= 2) { if (style == SINGLE) { - typename ArrayTypes::tdual_int_1d total_send("TS",1); + DAT::tdual_int_1d total_send("TS",1); total_send.h_view(0) = 0; - if(exec_space == Device) { - total_send.template modify(); - total_send.template sync(); - } + total_send.template modify(); + total_send.template sync(); BuildBorderListFunctor f(atomKK->k_x,k_sendlist, total_send,nfirst,nlast,dim,lo,hi,iswap,maxsendlist[iswap]); @@ -773,16 +767,17 @@ void CommKokkos::borders_device() { if(total_send.h_view(0) >= maxsendlist[iswap]) { grow_list(iswap,total_send.h_view(0)); k_sendlist.modify(); + total_send.h_view(0) = 0; - if(exec_space == Device) { - total_send.template modify(); - total_send.template sync(); - } + total_send.template modify(); + total_send.template sync(); + BuildBorderListFunctor f(atomKK->k_x,k_sendlist, total_send,nfirst,nlast,dim,lo,hi,iswap,maxsendlist[iswap]); Kokkos::TeamPolicy config((nlast-nfirst+127)/128,128); Kokkos::parallel_for(config,f); DeviceType::fence(); + total_send.template modify(); total_send.template sync(); } @@ -909,9 +904,7 @@ void CommKokkos::borders_device() { // reset global->local map - if (exec_space == Host) k_sendlist.sync(); - atomKK->modified(exec_space,ALL_MASK); - DeviceType::fence(); + k_sendlist.template modify(); atomKK->sync(Host,TAG_MASK); if (map_style) atom->map_set(); } -- GitLab From 5cd1dc93dc5956a89a1ba42858c69abc84488958 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 31 Jul 2017 15:32:20 -0600 Subject: [PATCH 263/337] Revert 7edb294b447c62d3d2dbd4f9df984fb8d14f9a7c temporarily --- src/KOKKOS/comm_kokkos.cpp | 29 ++++++++++++++++++----------- 1 file changed, 18 insertions(+), 11 deletions(-) diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index adc8da501c..2b19908396 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -472,6 +472,8 @@ void CommKokkos::exchange_device() subhi = domain->subhi_lamda; } + atomKK->sync(ExecutionSpaceFromDevice::space,ALL_MASK); + // loop over dimensions for (int dim = 0; dim < 3; dim++) { @@ -600,6 +602,8 @@ void CommKokkos::exchange_device() } + atomKK->modified(ExecutionSpaceFromDevice::space,ALL_MASK); + if (atom->firstgroupname) { /* this is not yet implemented with Kokkos */ atomKK->sync(Host,ALL_MASK); @@ -700,8 +704,8 @@ void CommKokkos::borders_device() { AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec; ExecutionSpace exec_space = ExecutionSpaceFromDevice::space; - k_sendlist.sync(); - atomKK->sync(exec_space,X_MASK); + k_sendlist.modify(); + atomKK->sync(exec_space,ALL_MASK); // do swaps over all 3 dimensions @@ -750,10 +754,12 @@ void CommKokkos::borders_device() { if (sendflag) { if (!bordergroup || ineed >= 2) { if (style == SINGLE) { - DAT::tdual_int_1d total_send("TS",1); + typename ArrayTypes::tdual_int_1d total_send("TS",1); total_send.h_view(0) = 0; - total_send.template modify(); - total_send.template sync(); + if(exec_space == Device) { + total_send.template modify(); + total_send.template sync(); + } BuildBorderListFunctor f(atomKK->k_x,k_sendlist, total_send,nfirst,nlast,dim,lo,hi,iswap,maxsendlist[iswap]); @@ -767,17 +773,16 @@ void CommKokkos::borders_device() { if(total_send.h_view(0) >= maxsendlist[iswap]) { grow_list(iswap,total_send.h_view(0)); k_sendlist.modify(); - total_send.h_view(0) = 0; - total_send.template modify(); - total_send.template sync(); - + if(exec_space == Device) { + total_send.template modify(); + total_send.template sync(); + } BuildBorderListFunctor f(atomKK->k_x,k_sendlist, total_send,nfirst,nlast,dim,lo,hi,iswap,maxsendlist[iswap]); Kokkos::TeamPolicy config((nlast-nfirst+127)/128,128); Kokkos::parallel_for(config,f); DeviceType::fence(); - total_send.template modify(); total_send.template sync(); } @@ -904,7 +909,9 @@ void CommKokkos::borders_device() { // reset global->local map - k_sendlist.template modify(); + if (exec_space == Host) k_sendlist.sync(); + atomKK->modified(exec_space,ALL_MASK); + DeviceType::fence(); atomKK->sync(Host,TAG_MASK); if (map_style) atom->map_set(); } -- GitLab From 9e85b3178a14f45fc5ab88e1408e71dc15a4cf38 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Thu, 17 Aug 2017 21:39:25 -0600 Subject: [PATCH 264/337] molecule maxspecial value corrected when specials autogenerated --- src/molecule.cpp | 52 +++++++++++++++++++++++++++++------------------- 1 file changed, 31 insertions(+), 21 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index b0fec4bcbc..77ceea8781 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -615,14 +615,12 @@ void Molecule::read(int flag) } // auto-generate special bonds if needed and not in file - // set maxspecial on first pass, so allocate() has a size if (bondflag && specialflag == 0) { if (domain->box_exist == 0) error->all(FLERR,"Cannot auto-generate special bonds before " "simulation box is defined"); - maxspecial = atom->maxspecial; if (flag) { special_generate(); specialflag = 1; @@ -1115,6 +1113,9 @@ void Molecule::special_generate() tagint atom1,atom2; int count[natoms]; + // temporary special array + tagint spec_temp[natoms][atom->maxspecial]; + for (int i = 0; i < natoms; i++) count[i] = 0; // 1-2 neighbors @@ -1126,10 +1127,10 @@ void Molecule::special_generate() atom2 = bond_atom[i][j]-1; nspecial[i][0]++; nspecial[atom2][0]++; - if (count[i] >= maxspecial || count[atom2] >= maxspecial) + if (count[i] >= atom->maxspecial || count[atom2] >= atom->maxspecial) error->one(FLERR,"Molecule auto special bond generation overflow"); - special[i][count[i]++] = atom2 + 1; - special[atom2][count[atom2]++] = i + 1; + spec_temp[i][count[i]++] = atom2 + 1; + spec_temp[atom2][count[atom2]++] = i + 1; } } } else { @@ -1138,9 +1139,9 @@ void Molecule::special_generate() for (int j = 0; j < num_bond[i]; j++) { atom1 = i; atom2 = bond_atom[i][j]; - if (count[atom1] >= maxspecial) + if (count[atom1] >= atom->maxspecial) error->one(FLERR,"Molecule auto special bond generation overflow"); - special[i][count[atom1]++] = atom2; + spec_temp[i][count[atom1]++] = atom2; } } } @@ -1152,18 +1153,18 @@ void Molecule::special_generate() int dedup; for (int i = 0; i < natoms; i++) { for (int m = 0; m < nspecial[i][0]; m++) { - for (int j = 0; j < nspecial[special[i][m]-1][0]; j++) { + for (int j = 0; j < nspecial[spec_temp[i][m]-1][0]; j++) { dedup = 0; for (int k =0; k < count[i]; k++) { - if (special[special[i][m]-1][j] == special[i][k] || - special[special[i][m]-1][j] == i+1) { + if (spec_temp[spec_temp[i][m]-1][j] == spec_temp[i][k] || + spec_temp[spec_temp[i][m]-1][j] == i+1) { dedup = 1; } } if (!dedup) { - if (count[i] >= maxspecial) + if (count[i] >= atom->maxspecial) error->one(FLERR,"Molecule auto special bond generation overflow"); - special[i][count[i]++] = special[special[i][m]-1][j]; + spec_temp[i][count[i]++] = spec_temp[spec_temp[i][m]-1][j]; nspecial[i][1]++; } } @@ -1176,23 +1177,32 @@ void Molecule::special_generate() for (int i = 0; i < natoms; i++) { for (int m = nspecial[i][0]; m < nspecial[i][1]; m++) { - for (int j = 0; j < nspecial[special[i][m]-1][0]; j++) { + for (int j = 0; j < nspecial[spec_temp[i][m]-1][0]; j++) { dedup = 0; for (int k =0; k < count[i]; k++) { - if (special[special[i][m]-1][j] == special[i][k] || - special[special[i][m]-1][j] == i+1) { + if (spec_temp[spec_temp[i][m]-1][j] == spec_temp[i][k] || + spec_temp[spec_temp[i][m]-1][j] == i+1) { dedup = 1; } } if (!dedup) { - if (count[i] >= maxspecial) + if (count[i] >= atom->maxspecial) error->one(FLERR,"Molecule auto special bond generation overflow"); - special[i][count[i]++] = special[special[i][m]-1][j]; + spec_temp[i][count[i]++] = spec_temp[spec_temp[i][m]-1][j]; nspecial[i][2]++; } } } } + + maxspecial = 0; + for (int i = 0; i < natoms; i++) + maxspecial = MAX(maxspecial,nspecial[i][2]); + + memory->create(special,natoms,maxspecial,"molecule:special"); + for (int i = 0; i < natoms; i++) + for (int j = 0; j < nspecial[i][2]; j++) + special[i][j] = spec_temp[i][j]; } /* ---------------------------------------------------------------------- @@ -1473,7 +1483,7 @@ void Molecule::allocate() if (radiusflag) memory->create(radius,natoms,"molecule:radius"); if (rmassflag) memory->create(rmass,natoms,"molecule:rmass"); - // always allocate num_bond,num_angle,etc and special+nspecial + // always allocate num_bond,num_angle,etc and nspecial // even if not in molecule file, initialize to 0 // this is so methods that use these arrays don't have to check they exist @@ -1485,12 +1495,12 @@ void Molecule::allocate() for (int i = 0; i < natoms; i++) num_dihedral[i] = 0; memory->create(num_improper,natoms,"molecule:num_improper"); for (int i = 0; i < natoms; i++) num_improper[i] = 0; - - memory->create(special,natoms,maxspecial,"molecule:special"); - memory->create(nspecial,natoms,3,"molecule:nspecial"); for (int i = 0; i < natoms; i++) nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0; + + if (specialflag) + memory->create(special,natoms,maxspecial,"molecule:special"); if (bondflag) { memory->create(bond_type,natoms,bond_per_atom, -- GitLab From bf7cff73d42a2fc446942be5be736808bb484c98 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Aug 2017 14:23:48 -0400 Subject: [PATCH 265/337] allocate the temporary special array on the heap and not the stack (it may get too big quickly) and clear the array before use. --- src/molecule.cpp | 39 ++++++++++++++++++++++----------------- 1 file changed, 22 insertions(+), 17 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 77ceea8781..3a93fdb1e2 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -1113,9 +1113,12 @@ void Molecule::special_generate() tagint atom1,atom2; int count[natoms]; - // temporary special array - tagint spec_temp[natoms][atom->maxspecial]; - + // temporary array for special atoms + + tagint **tmpspecial; + memory->create(tmpspecial,natoms,atom->maxspecial,"molecule:tmpspecial"); + memset(&tmpspecial[0][0],0,sizeof(tagint)*natoms*atom->maxspecial); + for (int i = 0; i < natoms; i++) count[i] = 0; // 1-2 neighbors @@ -1129,8 +1132,8 @@ void Molecule::special_generate() nspecial[atom2][0]++; if (count[i] >= atom->maxspecial || count[atom2] >= atom->maxspecial) error->one(FLERR,"Molecule auto special bond generation overflow"); - spec_temp[i][count[i]++] = atom2 + 1; - spec_temp[atom2][count[atom2]++] = i + 1; + tmpspecial[i][count[i]++] = atom2 + 1; + tmpspecial[atom2][count[atom2]++] = i + 1; } } } else { @@ -1141,7 +1144,7 @@ void Molecule::special_generate() atom2 = bond_atom[i][j]; if (count[atom1] >= atom->maxspecial) error->one(FLERR,"Molecule auto special bond generation overflow"); - spec_temp[i][count[atom1]++] = atom2; + tmpspecial[i][count[atom1]++] = atom2; } } } @@ -1153,18 +1156,18 @@ void Molecule::special_generate() int dedup; for (int i = 0; i < natoms; i++) { for (int m = 0; m < nspecial[i][0]; m++) { - for (int j = 0; j < nspecial[spec_temp[i][m]-1][0]; j++) { + for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) { dedup = 0; for (int k =0; k < count[i]; k++) { - if (spec_temp[spec_temp[i][m]-1][j] == spec_temp[i][k] || - spec_temp[spec_temp[i][m]-1][j] == i+1) { + if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] || + tmpspecial[tmpspecial[i][m]-1][j] == i+1) { dedup = 1; } } if (!dedup) { if (count[i] >= atom->maxspecial) error->one(FLERR,"Molecule auto special bond generation overflow"); - spec_temp[i][count[i]++] = spec_temp[spec_temp[i][m]-1][j]; + tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j]; nspecial[i][1]++; } } @@ -1177,32 +1180,34 @@ void Molecule::special_generate() for (int i = 0; i < natoms; i++) { for (int m = nspecial[i][0]; m < nspecial[i][1]; m++) { - for (int j = 0; j < nspecial[spec_temp[i][m]-1][0]; j++) { + for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) { dedup = 0; for (int k =0; k < count[i]; k++) { - if (spec_temp[spec_temp[i][m]-1][j] == spec_temp[i][k] || - spec_temp[spec_temp[i][m]-1][j] == i+1) { + if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] || + tmpspecial[tmpspecial[i][m]-1][j] == i+1) { dedup = 1; } } if (!dedup) { if (count[i] >= atom->maxspecial) error->one(FLERR,"Molecule auto special bond generation overflow"); - spec_temp[i][count[i]++] = spec_temp[spec_temp[i][m]-1][j]; + tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j]; nspecial[i][2]++; } } } } - + maxspecial = 0; for (int i = 0; i < natoms; i++) maxspecial = MAX(maxspecial,nspecial[i][2]); - + memory->create(special,natoms,maxspecial,"molecule:special"); for (int i = 0; i < natoms; i++) for (int j = 0; j < nspecial[i][2]; j++) - special[i][j] = spec_temp[i][j]; + special[i][j] = tmpspecial[i][j]; + + memory->destroy(tmpspecial); } /* ---------------------------------------------------------------------- -- GitLab From d671a04274f9b3d7d0e07c7dd8ee04c7af24db5d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Aug 2017 14:24:09 -0400 Subject: [PATCH 266/337] whitespace cleanup --- src/molecule.cpp | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 3a93fdb1e2..7dbefdd82f 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -173,7 +173,7 @@ Molecule::~Molecule() compute center = geometric center of molecule also compute: dx = displacement of each atom from center - molradius = radius of molecule from center + molradius = radius of molecule from center including finite-size particles or body particles ------------------------------------------------------------------------- */ @@ -474,7 +474,7 @@ void Molecule::read(int flag) } else if (strstr(line,"body")) { bodyflag = 1; avec_body = (AtomVecBody *) atom->style_match("body"); - if (!avec_body) + if (!avec_body) error->all(FLERR,"Molecule file requires atom style body"); nmatch = sscanf(line,"%d %d",&nibody,&ndbody); nwant = 2; @@ -486,7 +486,7 @@ void Molecule::read(int flag) // error checks - if (natoms < 1) + if (natoms < 1) error->all(FLERR,"No count or invalid atom count in molecule file"); if (nbonds < 0) error->all(FLERR,"Invalid bond count in molecule file"); if (nangles < 0) error->all(FLERR,"Invalid angle count in molecule file"); @@ -633,7 +633,7 @@ void Molecule::read(int flag) if (bodyflag) { radiusflag = 1; - if (natoms != 1) + if (natoms != 1) error->all(FLERR,"Molecule natoms must be 1 for body particle"); if (sizescale != 1.0) error->all(FLERR,"Molecule sizescale must be 1.0 for body particle"); @@ -1331,19 +1331,19 @@ void Molecule::body(int flag, int pflag, char *line) ncount = atom->count_words(line); if (ncount == 0) error->one(FLERR,"Too few values in body section of molecule file"); - if (nword+ncount > nparam) + if (nword+ncount > nparam) error->all(FLERR,"Too many values in body section of molecule file"); - + if (flag) { if (pflag == 0) { ibodyparams[nword++] = force->inumeric(FLERR,strtok(line," \t\n\r\f")); for (i = 1; i < ncount; i++) - ibodyparams[nword++] = + ibodyparams[nword++] = force->inumeric(FLERR,strtok(NULL," \t\n\r\f")); } else { dbodyparams[nword++] = force->numeric(FLERR,strtok(line," \t\n\r\f")); for (i = 1; i < ncount; i++) - dbodyparams[nword++] = + dbodyparams[nword++] = force->numeric(FLERR,strtok(NULL," \t\n\r\f")); } } else nword += ncount; @@ -1503,8 +1503,8 @@ void Molecule::allocate() memory->create(nspecial,natoms,3,"molecule:nspecial"); for (int i = 0; i < natoms; i++) nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0; - - if (specialflag) + + if (specialflag) memory->create(special,natoms,maxspecial,"molecule:special"); if (bondflag) { -- GitLab From 6aa756968d40f71b65af0e849bdd647b6d08da26 Mon Sep 17 00:00:00 2001 From: Amulya Date: Fri, 18 Aug 2017 15:21:49 -0400 Subject: [PATCH 267/337] Temper_NPT and example New function that allows for parallel tempering (replica exchange) in MD in LAMMPS in the isothermal-isobaric ensemble (NPT) Similar to temper which works in the canonical (NVT) ensemble. An example is included that uses temper_npt --- src/REPLICA/data.peptide | 6531 ++++++++++++++++++++++++++++++++++++ src/REPLICA/in.temper_npt | 32 + src/REPLICA/temper_npt.cpp | 381 +++ src/REPLICA/temper_npt.h | 118 + 4 files changed, 7062 insertions(+) create mode 100644 src/REPLICA/data.peptide create mode 100644 src/REPLICA/in.temper_npt create mode 100644 src/REPLICA/temper_npt.cpp create mode 100644 src/REPLICA/temper_npt.h diff --git a/src/REPLICA/data.peptide b/src/REPLICA/data.peptide new file mode 100644 index 0000000000..f9dfb6e485 --- /dev/null +++ b/src/REPLICA/data.peptide @@ -0,0 +1,6531 @@ +LAMMPS Description + + 2004 atoms + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + + 14 atom types + 18 bond types + 31 angle types + 21 dihedral types + 2 improper types + + 36.840194 64.211560 xlo xhi + 41.013691 68.385058 ylo yhi + 29.768095 57.139462 zlo zhi + +Masses + + 1 12.0110 + 2 12.0110 + 3 15.9990 + 4 1.0080 + 5 14.0070 + 6 12.0110 + 7 12.0110 + 8 12.0110 + 9 15.9990 + 10 1.0080 + 11 1.0080 + 12 32.0660 + 13 16.0000 + 14 1.0100 + +Pair Coeffs + + 1 0.110000 3.563595 0.110000 3.563595 + 2 0.080000 3.670503 0.010000 3.385415 + 3 0.120000 3.029056 0.120000 2.494516 + 4 0.022000 2.351973 0.022000 2.351973 + 5 0.200000 3.296325 0.200000 2.761786 + 6 0.020000 4.053589 0.010000 3.385415 + 7 0.055000 3.875410 0.010000 3.385415 + 8 0.070000 3.550053 0.070000 3.550053 + 9 0.152100 3.153782 0.152100 3.153782 + 10 0.046000 0.400014 0.046000 0.400014 + 11 0.030000 2.420037 0.030000 2.420037 + 12 0.450000 3.563595 0.450000 3.563595 + 13 0.152100 3.150570 0.152100 3.150570 + 14 0.046000 0.400014 0.046000 0.400014 + +Bond Coeffs + + 1 249.999999 1.490000 + 2 620.000001 1.230000 + 3 370.000000 1.345000 + 4 322.000001 1.111000 + 5 319.999999 1.430000 + 6 440.000000 0.997000 + 7 222.500001 1.538000 + 8 330.000001 1.080000 + 9 230.000000 1.490000 + 10 309.000001 1.111000 + 11 305.000000 1.375000 + 12 340.000001 1.080000 + 13 334.300000 1.411000 + 14 545.000001 0.960000 + 15 222.500001 1.530000 + 16 198.000000 1.818000 + 17 239.999999 1.816000 + 18 450.000000 0.957200 + +Angle Coeffs + + 1 33.000000 109.500000 30.000000 2.163000 + 2 50.000000 120.000000 0.000000 0.000000 + 3 34.000000 123.000000 0.000000 0.000000 + 4 80.000000 121.000000 0.000000 0.000000 + 5 80.000000 116.500000 0.000000 0.000000 + 6 80.000000 122.500000 0.000000 0.000000 + 7 35.500000 108.400000 5.400000 1.802000 + 8 50.000000 107.000000 0.000000 0.000000 + 9 70.000000 113.500000 0.000000 0.000000 + 10 48.000000 108.000000 0.000000 0.000000 + 11 35.000000 117.000000 0.000000 0.000000 + 12 51.800000 107.500000 0.000000 0.000000 + 13 33.430000 110.100000 22.530000 2.179000 + 14 52.000000 108.000000 0.000000 0.000000 + 15 50.000000 109.500000 0.000000 0.000000 + 16 35.000000 111.000000 0.000000 0.000000 + 17 45.800000 122.300000 0.000000 0.000000 + 18 49.300000 107.500000 0.000000 0.000000 + 19 40.000000 120.000000 35.000000 2.416200 + 20 30.000000 120.000000 22.000000 2.152500 + 21 45.200000 120.000000 0.000000 0.000000 + 22 65.000000 108.000000 0.000000 0.000000 + 23 35.500000 109.000000 5.400000 1.802000 + 24 36.000000 115.000000 0.000000 0.000000 + 25 58.350000 113.500000 11.160000 2.561000 + 26 58.000000 114.500000 0.000000 0.000000 + 27 26.500000 110.100000 22.530000 2.179000 + 28 34.000000 95.000000 0.000000 0.000000 + 29 46.100000 111.300000 0.000000 0.000000 + 30 51.500000 109.500000 0.000000 0.000000 + 31 55.000000 104.520000 0.000000 0.000000 + +Dihedral Coeffs + + 1 0.200000 1 180 1.000000 + 2 1.800000 1 0 1.000000 + 3 0.000000 1 0 1.000000 + 4 1.600000 1 0 0.500000 + 5 2.500000 2 180 0.500000 + 6 2.500000 2 180 1.000000 + 7 0.600000 1 0 1.000000 + 8 0.200000 3 0 1.000000 + 9 0.230000 2 180 1.000000 + 10 0.040000 3 0 1.000000 + 11 1.400000 1 0 1.000000 + 12 3.100000 2 180 1.000000 + 13 4.200000 2 180 1.000000 + 14 3.100000 2 180 0.500000 + 15 0.990000 2 180 1.000000 + 16 2.400000 2 180 1.000000 + 17 0.195000 3 0 1.000000 + 18 0.240000 1 180 0.500000 + 19 0.370000 3 0 0.500000 + 20 0.280000 3 0 1.000000 + 21 0.010000 3 0 1.000000 + +Improper Coeffs + + 1 120.000000 0.000000 + 2 20.000000 0.000000 + +Atoms + + 1 1 1 0.510 43.99993 58.52678 36.78550 0 0 0 + 2 1 2 -0.270 45.10395 58.23499 35.86693 0 0 0 + 3 1 3 -0.510 43.81519 59.54928 37.43995 0 0 0 + 4 1 4 0.090 45.71714 57.34797 36.13434 0 0 0 + 5 1 4 0.090 45.72261 59.13657 35.67007 0 0 0 + 6 1 4 0.090 44.66624 58.09539 34.85538 0 0 0 + 7 1 5 -0.470 43.28193 57.47427 36.91953 0 0 0 + 8 1 6 0.070 42.07157 57.45486 37.62418 0 0 0 + 9 1 1 0.510 42.19985 57.57789 39.12163 0 0 0 + 10 1 3 -0.510 41.88641 58.62251 39.70398 0 0 0 + 11 1 7 -0.180 41.25052 56.15304 37.41811 0 0 0 + 12 1 8 0.000 40.88511 55.94638 35.97460 0 0 0 + 13 1 8 -0.115 41.48305 54.96372 35.11223 0 0 0 + 14 1 8 -0.115 39.74003 56.60996 35.46443 0 0 0 + 15 1 8 -0.115 41.02111 54.75715 33.80764 0 0 0 + 16 1 8 -0.115 39.26180 56.39194 34.12024 0 0 0 + 17 1 8 0.110 39.92330 55.46092 33.27135 0 0 0 + 18 1 9 -0.540 39.48164 55.22919 31.91865 0 0 0 + 19 1 10 0.310 43.60633 56.61693 36.52744 0 0 0 + 20 1 4 0.090 41.49619 58.31145 37.30543 0 0 0 + 21 1 4 0.090 41.88498 55.29476 37.72657 0 0 0 + 22 1 4 0.090 40.30899 56.19690 38.00627 0 0 0 + 23 1 11 0.115 42.31528 54.36176 35.44606 0 0 0 + 24 1 11 0.115 39.26330 57.31216 36.13230 0 0 0 + 25 1 11 0.115 41.62695 54.10606 33.19490 0 0 0 + 26 1 11 0.115 38.42147 56.98236 33.78612 0 0 0 + 27 1 10 0.430 38.78233 55.86217 31.74004 0 0 0 + 28 1 5 -0.470 42.79933 56.56370 39.79000 0 0 0 + 29 1 7 -0.020 42.96709 56.75379 41.28116 0 0 0 + 30 1 1 0.510 43.83019 55.68988 41.92255 0 0 0 + 31 1 3 -0.510 44.98521 55.93104 42.21713 0 0 0 + 32 1 10 0.310 43.13466 55.75696 39.30966 0 0 0 + 33 1 4 0.090 42.04692 56.86721 41.83507 0 0 0 + 34 1 4 0.090 43.52938 57.66324 41.43329 0 0 0 + 35 1 5 -0.470 43.26792 54.43342 42.07043 0 0 0 + 36 1 7 -0.020 43.92411 53.28930 42.63327 0 0 0 + 37 1 1 0.510 43.51012 53.02289 44.10510 0 0 0 + 38 1 3 -0.510 42.35086 53.07863 44.50806 0 0 0 + 39 1 10 0.310 42.28859 54.34993 41.90323 0 0 0 + 40 1 4 0.090 44.98464 53.47473 42.54797 0 0 0 + 41 1 4 0.090 43.49715 52.54787 41.97419 0 0 0 + 42 1 5 -0.470 44.51925 52.64535 44.88133 0 0 0 + 43 1 6 0.070 44.47588 52.35054 46.24397 0 0 0 + 44 1 1 0.510 45.40218 53.34579 46.94730 0 0 0 + 45 1 3 -0.510 45.23520 54.55893 46.92038 0 0 0 + 46 1 7 -0.180 44.77960 50.82831 46.50232 0 0 0 + 47 1 8 0.000 43.72184 49.84551 45.98093 0 0 0 + 48 1 8 -0.115 44.14810 49.00477 44.97195 0 0 0 + 49 1 8 -0.115 42.43499 49.66652 46.53541 0 0 0 + 50 1 8 -0.115 43.26154 48.00434 44.46769 0 0 0 + 51 1 8 -0.115 41.54732 48.79670 45.95416 0 0 0 + 52 1 8 -0.115 41.98220 47.90746 44.95574 0 0 0 + 53 1 10 0.310 45.39510 52.50937 44.42482 0 0 0 + 54 1 4 0.090 43.51312 52.58974 46.67092 0 0 0 + 55 1 4 0.090 44.89709 50.54313 47.56965 0 0 0 + 56 1 4 0.090 45.72096 50.49337 46.01654 0 0 0 + 57 1 11 0.115 45.13573 49.07933 44.54134 0 0 0 + 58 1 11 0.115 42.07869 50.34816 47.29358 0 0 0 + 59 1 11 0.115 43.47793 47.29281 43.68456 0 0 0 + 60 1 11 0.115 40.52625 48.76134 46.30425 0 0 0 + 61 1 11 0.115 41.35446 47.13287 44.54059 0 0 0 + 62 1 5 -0.470 46.41448 52.86278 47.68291 0 0 0 + 63 1 6 0.070 47.25136 53.68184 48.51163 0 0 0 + 64 1 1 0.510 48.33905 54.40097 47.73886 0 0 0 + 65 1 3 -0.510 49.27132 53.85220 47.16549 0 0 0 + 66 1 7 -0.180 47.88329 52.75681 49.60227 0 0 0 + 67 1 7 -0.140 48.82515 53.51102 50.61578 0 0 0 + 68 1 12 -0.090 48.12492 55.00373 51.43039 0 0 0 + 69 1 2 -0.220 47.70783 54.12980 53.04072 0 0 0 + 70 1 10 0.310 46.67199 51.90088 47.73231 0 0 0 + 71 1 4 0.090 46.64593 54.43552 48.99310 0 0 0 + 72 1 4 0.090 48.41361 51.90817 49.11968 0 0 0 + 73 1 4 0.090 47.08748 52.35196 50.26341 0 0 0 + 74 1 4 0.090 49.16067 52.81305 51.41238 0 0 0 + 75 1 4 0.090 49.73705 53.67062 50.00155 0 0 0 + 76 1 4 0.090 47.18593 54.84215 53.71488 0 0 0 + 77 1 4 0.090 48.69939 53.91624 53.49408 0 0 0 + 78 1 4 0.090 47.19749 53.18294 52.76264 0 0 0 + 79 1 5 -0.470 48.34472 55.71775 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7 1 37 36 42 38 + 8 2 42 37 43 53 + 9 1 44 43 62 45 + 10 2 62 44 63 70 + 11 1 64 63 79 65 + 12 2 79 64 80 81 diff --git a/src/REPLICA/in.temper_npt b/src/REPLICA/in.temper_npt new file mode 100644 index 0000000000..40db3c9604 --- /dev/null +++ b/src/REPLICA/in.temper_npt @@ -0,0 +1,32 @@ +# Solvated 5-mer peptide +# Demonstrating temper_npt +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style custom step temp epair emol etotal press density +thermo 50 + +variable temper_T world 275 280 285 290 295 300 305 310 +variable rep world 0 1 2 3 4 5 6 7 +fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000 +run 500 +temper_npt 2000 100 ${temper_T} myfix 0 58728 1 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +group peptide type <= 12 + + + diff --git a/src/REPLICA/temper_npt.cpp b/src/REPLICA/temper_npt.cpp new file mode 100644 index 0000000000..a043c61407 --- /dev/null +++ b/src/REPLICA/temper_npt.cpp @@ -0,0 +1,381 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing Authors: Amulya K. Pervaje and Cody K. Addington + Contact Email: amulyapervaje@gmail.com + temper_npt is a modification of temper that is applicable to the NPT ensemble + uses the npt acceptance criteria for parallel tempering (replica exchange) as given in + Mori, Y .; Okamoto, Y . Generalized-Ensemble Algorithms for the Isobaric–Isothermal Ensemble. J. Phys. Soc. Japan 2010, 79, 74003. + + temper_npt N M temp fix-ID seed1 seed2 pressure index(optional) + refer to documentation for temper, only difference with temper_npt is that the pressure is specified as the 7th argument, the 8th argument is the same optional index argument used in temper +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "temper_npt.h" +#include "universe.h" +#include "domain.h" +#include "atom.h" +#include "update.h" +#include "integrate.h" +#include "modify.h" +#include "compute.h" +#include "force.h" +#include "output.h" +#include "thermo.h" +#include "fix.h" +#include "random_park.h" +#include "finish.h" +#include "timer.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +#define TEMPER_DEBUG 0 + +/* ---------------------------------------------------------------------- */ + +TemperNpt::TemperNpt(LAMMPS *lmp) : Pointers(lmp) {} + +/* ---------------------------------------------------------------------- */ + +TemperNpt::~TemperNpt() +{ + MPI_Comm_free(&roots); + if (ranswap) delete ranswap; + delete ranboltz; + delete [] set_temp; + delete [] temp2world; + delete [] world2temp; + delete [] world2root; +} + +/* ---------------------------------------------------------------------- + perform tempering with inter-world swaps +------------------------------------------------------------------------- */ + +void TemperNpt::command(int narg, char **arg) +{ + if (universe->nworlds == 1) + error->all(FLERR,"Must have more than one processor partition to temper"); + if (domain->box_exist == 0) + error->all(FLERR,"temper_npt command before simulation box is defined"); + if (narg != 7 && narg != 8) + error->universe_all(FLERR,"Illegal temper command"); + + int nsteps = force->inumeric(FLERR,arg[0]); + nevery = force->inumeric(FLERR,arg[1]); + double temp = force->numeric(FLERR,arg[2]); + double press_set = force->numeric(FLERR,arg[6]); + + for (whichfix = 0; whichfix < modify->nfix; whichfix++) + if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break; + if (whichfix == modify->nfix) + error->universe_all(FLERR,"Tempering fix ID is not defined"); + + seed_swap = force->inumeric(FLERR,arg[4]); + seed_boltz = force->inumeric(FLERR,arg[5]); + + my_set_temp = universe->iworld; + if (narg == 8) my_set_temp = force->inumeric(FLERR,arg[6]); + + // swap frequency must evenly divide total # of timesteps + + if (nevery <= 0) + error->universe_all(FLERR,"Invalid frequency in temper command"); + nswaps = nsteps/nevery; + if (nswaps*nevery != nsteps) + error->universe_all(FLERR,"Non integer # of swaps in temper command"); + + // fix style must be appropriate for temperature control, i.e. it needs + // to provide a working Fix::reset_target() and must not change the volume. + + if ((strcmp(modify->fix[whichfix]->style,"npt") != 0)) error->universe_all(FLERR,"Tempering temperature fix is not supported"); + + // setup for long tempering run + + update->whichflag = 1; + update->nsteps = nsteps; + update->beginstep = update->firststep = update->ntimestep; + update->endstep = update->laststep = update->firststep + nsteps; + if (update->laststep < 0) + error->all(FLERR,"Too many timesteps"); + + lmp->init(); + + // local storage + + me_universe = universe->me; + MPI_Comm_rank(world,&me); + nworlds = universe->nworlds; + iworld = universe->iworld; + boltz = force->boltz; + nktv2p = force->nktv2p; + + // pe_compute = ptr to thermo_pe compute + // notify compute it will be called at first swap + + int id = modify->find_compute("thermo_pe"); + if (id < 0) error->all(FLERR,"Tempering could not find thermo_pe compute"); + Compute *pe_compute = modify->compute[id]; + pe_compute->addstep(update->ntimestep + nevery); + + // create MPI communicator for root proc from each world + + int color; + if (me == 0) color = 0; + else color = 1; + MPI_Comm_split(universe->uworld,color,0,&roots); + + // RNGs for swaps and Boltzmann test + // warm up Boltzmann RNG + + if (seed_swap) ranswap = new RanPark(lmp,seed_swap); + else ranswap = NULL; + ranboltz = new RanPark(lmp,seed_boltz + me_universe); + for (int i = 0; i < 100; i++) ranboltz->uniform(); + + // world2root[i] = global proc that is root proc of world i + + world2root = new int[nworlds]; + if (me == 0) + MPI_Allgather(&me_universe,1,MPI_INT,world2root,1,MPI_INT,roots); + MPI_Bcast(world2root,nworlds,MPI_INT,0,world); + + // create static list of set temperatures + // allgather tempering arg "temp" across root procs + // bcast from each root to other procs in world + + set_temp = new double[nworlds]; + if (me == 0) MPI_Allgather(&temp,1,MPI_DOUBLE,set_temp,1,MPI_DOUBLE,roots); + MPI_Bcast(set_temp,nworlds,MPI_DOUBLE,0,world); + + // create world2temp only on root procs from my_set_temp + // create temp2world on root procs from world2temp, + // then bcast to all procs within world + + world2temp = new int[nworlds]; + temp2world = new int[nworlds]; + if (me == 0) { + MPI_Allgather(&my_set_temp,1,MPI_INT,world2temp,1,MPI_INT,roots); + for (int i = 0; i < nworlds; i++) temp2world[world2temp[i]] = i; + } + MPI_Bcast(temp2world,nworlds,MPI_INT,0,world); + + // if restarting tempering, reset temp target of Fix to current my_set_temp + + if (narg == 8) { + double new_temp = set_temp[my_set_temp]; + modify->fix[whichfix]->reset_target(new_temp); + } + + // setup tempering runs + + int i,which,partner,swap,partner_set_temp,partner_world; + double pe,pe_partner, delr,boltz_factor,new_temp, press_units; + + if (me_universe == 0 && universe->uscreen) + fprintf(universe->uscreen,"Setting up tempering ...\n"); + + update->integrate->setup(); + + if (me_universe == 0) { + if (universe->uscreen) { + fprintf(universe->uscreen,"Step"); + for (int i = 0; i < nworlds; i++) + fprintf(universe->uscreen," T%d",i); + fprintf(universe->uscreen,"\n"); + } + if (universe->ulogfile) { + fprintf(universe->ulogfile,"Step"); + for (int i = 0; i < nworlds; i++) + fprintf(universe->ulogfile," T%d",i); + fprintf(universe->ulogfile,"\n"); + } + print_status(); + } + + timer->init(); + timer->barrier_start(); + + for (int iswap = 0; iswap < nswaps; iswap++) { + + // run for nevery timesteps + + update->integrate->run(nevery); + + // compute PE + // notify compute it will be called at next swap + + pe = pe_compute->compute_scalar(); + pe_compute->addstep(update->ntimestep + nevery); + double boxlox=domain->boxlo[0]; + double boxhix=domain->boxhi[0]; + double boxloy=domain->boxlo[1]; + double boxhiy=domain->boxhi[1]; + double boxloz=domain->boxlo[2]; + double boxhiz=domain->boxhi[2]; + double vol = (boxhix - boxlox)*(boxhiy - boxloy)*(boxhiz - boxloz); + double vol_partner = vol; + // which = which of 2 kinds of swaps to do (0,1) + + if (!ranswap) which = iswap % 2; + else if (ranswap->uniform() < 0.5) which = 0; + else which = 1; + + // partner_set_temp = which set temp I am partnering with for this swap + + if (which == 0) { + if (my_set_temp % 2 == 0) partner_set_temp = my_set_temp + 1; + else partner_set_temp = my_set_temp - 1; + } else { + if (my_set_temp % 2 == 1) partner_set_temp = my_set_temp + 1; + else partner_set_temp = my_set_temp - 1; + } + + // partner = proc ID to swap with + // if partner = -1, then I am not a proc that swaps + + partner = -1; + if (me == 0 && partner_set_temp >= 0 && partner_set_temp < nworlds) { + partner_world = temp2world[partner_set_temp]; + partner = world2root[partner_world]; + } + + // swap with a partner, only root procs in each world participate + // hi proc sends PE to low proc + // lo proc make Boltzmann decision on whether to swap + // lo proc communicates decision back to hi proc + + swap = 0; + if (partner != -1) { + if (me_universe > partner) { + MPI_Send(&pe,1,MPI_DOUBLE,partner,0,universe->uworld); + } + else { + MPI_Recv(&pe_partner,1,MPI_DOUBLE,partner,0,universe->uworld,MPI_STATUS_IGNORE); + } + if (me_universe > partner) { + MPI_Send(&vol,1, MPI_DOUBLE,partner,0,universe->uworld); + } + else { + MPI_Recv(&vol_partner,1,MPI_DOUBLE,partner,0,universe->uworld,MPI_STATUS_IGNORE); + } + // Acceptance criteria changed for NPT ensemble + if (me_universe < partner) { + press_units = press_set/nktv2p; + delr = (pe_partner - pe)*(1.0/(boltz*set_temp[my_set_temp]) - 1.0/(boltz*set_temp[partner_set_temp])) + press_units*(1.0/(boltz*set_temp[my_set_temp]) - 1.0/(boltz*set_temp[partner_set_temp]))*(vol_partner - vol); + boltz_factor = -delr; + if (boltz_factor >= 0.0) swap = 1; + else if (ranboltz->uniform() < exp(boltz_factor)) swap = 1; + } + + if (me_universe < partner) + MPI_Send(&swap,1,MPI_INT,partner,0,universe->uworld); + else + MPI_Recv(&swap,1,MPI_INT,partner,0,universe->uworld,MPI_STATUS_IGNORE); +#ifdef TEMPER_DEBUG + if (me_universe < partner) + fprintf(universe->uscreen,"SWAP %d & %d: yes = %d,Ts = %d %d, PEs = %g %g, Bz = %g %g, vol = %g %g\n", + me_universe,partner,swap,my_set_temp,partner_set_temp, + pe,pe_partner,boltz_factor,exp(boltz_factor), vol, vol_partner); +#endif + + } + + // bcast swap result to other procs in my world + + MPI_Bcast(&swap,1,MPI_INT,0,world); + + // rescale kinetic energy via velocities if move is accepted + + if (swap) scale_velocities(partner_set_temp,my_set_temp); + + // if my world swapped, all procs in world reset temp target of Fix + + if (swap) { + new_temp = set_temp[partner_set_temp]; + modify->fix[whichfix]->reset_target(new_temp); + } + + // update my_set_temp and temp2world on every proc + // root procs update their value if swap took place + // allgather across root procs + // bcast within my world + + if (swap) my_set_temp = partner_set_temp; + if (me == 0) { + MPI_Allgather(&my_set_temp,1,MPI_INT,world2temp,1,MPI_INT,roots); + for (i = 0; i < nworlds; i++) temp2world[world2temp[i]] = i; + } + MPI_Bcast(temp2world,nworlds,MPI_INT,0,world); + + // print out current swap status + + if (me_universe == 0) print_status(); + } + + timer->barrier_stop(); + + update->integrate->cleanup(); + + Finish finish(lmp); + finish.end(1); + + update->whichflag = 0; + update->firststep = update->laststep = 0; + update->beginstep = update->endstep = 0; +} + +/* ---------------------------------------------------------------------- + scale kinetic energy via velocities a la Sugita +------------------------------------------------------------------------- */ + +void TemperNpt::scale_velocities(int t_partner, int t_me) +{ + double sfactor = sqrt(set_temp[t_partner]/set_temp[t_me]); + + double **v = atom->v; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + v[i][0] = v[i][0]*sfactor; + v[i][1] = v[i][1]*sfactor; + v[i][2] = v[i][2]*sfactor; + } +} + +/* ---------------------------------------------------------------------- + proc 0 prints current tempering status +------------------------------------------------------------------------- */ + +void TemperNpt::print_status() +{ + if (universe->uscreen) { + fprintf(universe->uscreen,BIGINT_FORMAT,update->ntimestep); + for (int i = 0; i < nworlds; i++) + fprintf(universe->uscreen," %d",world2temp[i]); + fprintf(universe->uscreen,"\n"); + } + if (universe->ulogfile) { + fprintf(universe->ulogfile,BIGINT_FORMAT,update->ntimestep); + for (int i = 0; i < nworlds; i++) + fprintf(universe->ulogfile," %d",world2temp[i]); + fprintf(universe->ulogfile,"\n"); + fflush(universe->ulogfile); + } +} diff --git a/src/REPLICA/temper_npt.h b/src/REPLICA/temper_npt.h new file mode 100644 index 0000000000..984f2839b1 --- /dev/null +++ b/src/REPLICA/temper_npt.h @@ -0,0 +1,118 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing Authors: Amulya K. Pervaje and Cody K. Addington + Contact Email: amulyapervaje@gmail.com + temper_npt is a modification of temper that is applicable to the NPT ensemble + uses the npt acceptance criteria for parallel tempering (replica exchange) as given in + Mori, Y .; Okamoto, Y . Generalized-Ensemble Algorithms for the Isobaric–Isothermal Ensemble. J. Phys. Soc. Japan 2010, 79, 74003. + + temper_npt N M temp fix-ID seed1 seed2 pressure index(optional) + refer to documentation for temper, only difference with temper_npt is that the pressure is s +pecified as the 7th argument, the 8th argument is the same optional index argument used in temp +er +------------------------------------------------------------------------- */ + +#ifdef COMMAND_CLASS + +CommandStyle(temper_npt,TemperNpt) + +#else + +#ifndef LMP_TEMPERNPT_H +#define LMP_TEMPERNPT_H + +#include "pointers.h" + +namespace LAMMPS_NS { + +class TemperNpt : protected Pointers { + public: + TemperNpt(class LAMMPS *); + ~TemperNpt(); + void command(int, char **); + + private: + int me,me_universe; // my proc ID in world and universe + int iworld,nworlds; // world info + double boltz; // copy from output->boltz + double nktv2p; + MPI_Comm roots; // MPI comm with 1 root proc from each world + class RanPark *ranswap,*ranboltz; // RNGs for swapping and Boltz factor + int nevery; // # of timesteps between swaps + int nswaps; // # of tempering swaps to perform + int seed_swap; // 0 = toggle swaps, n = RNG for swap direction + int seed_boltz; // seed for Boltz factor comparison + int whichfix; // index of temperature fix to use + int fixstyle; // what kind of temperature fix is used + + int my_set_temp; // which set temp I am simulating + double *set_temp; // static list of replica set temperatures + int *temp2world; // temp2world[i] = world simulating set temp i + int *world2temp; // world2temp[i] = temp simulated by world i + int *world2root; // world2root[i] = root proc of world i + + void scale_velocities(int, int); + void print_status(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Must have more than one processor partition to temper + +Cannot use the temper command with only one processor partition. Use +the -partition command-line option. + +E: TemperNpt command before simulation box is defined + +The temper command cannot be used before a read_data, read_restart, or +create_box command. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Tempering fix ID is not defined + +The fix ID specified by the temper command does not exist. + +E: Invalid frequency in temper command + +Nevery must be > 0. + +E: Non integer # of swaps in temper command + +Swap frequency in temper command must evenly divide the total # of +timesteps. + +E: Tempering temperature fix is not valid + +The fix specified by the temper command is not one that controls +temperature (nvt or langevin). + +E: Too many timesteps + +The cummulative timesteps must fit in a 64-bit integer. + +E: Tempering could not find thermo_pe compute + +This compute is created by the thermo command. It must have been +explicitly deleted by a uncompute command. + +*/ -- GitLab From 6f66e6c45445bfbd459ac2beeeb7a8ea1fa1c083 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Aug 2017 19:07:32 -0400 Subject: [PATCH 268/337] add new compute fragment/atom --- src/compute_cluster_atom.h | 2 +- src/compute_fragment_atom.cpp | 210 ++++++++++++++++++++++++++++++++++ src/compute_fragment_atom.h | 67 +++++++++++ 3 files changed, 278 insertions(+), 1 deletion(-) create mode 100644 src/compute_fragment_atom.cpp create mode 100644 src/compute_fragment_atom.h diff --git a/src/compute_cluster_atom.h b/src/compute_cluster_atom.h index aae4747781..253396b40e 100644 --- a/src/compute_cluster_atom.h +++ b/src/compute_cluster_atom.h @@ -59,7 +59,7 @@ E: Cannot use compute cluster/atom unless atoms have IDs Atom IDs are used to identify clusters. -E: Compute cluster/atom requires a pair style be defined +E: Compute cluster/atom requires a pair style to be defined This is so that the pair style defines a cutoff distance which is used to find clusters. diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp new file mode 100644 index 0000000000..02a0b8e7dc --- /dev/null +++ b/src/compute_fragment_atom.cpp @@ -0,0 +1,210 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include +#include "compute_fragment_atom.h" +#include "atom.h" +#include "atom_vec.h" +#include "update.h" +#include "modify.h" +#include "neighbor.h" +#include "force.h" +#include "pair.h" +#include "comm.h" +#include "memory.h" +#include "error.h" + +#include "group.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +ComputeFragmentAtom::ComputeFragmentAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), + fragmentID(NULL) +{ + if (narg != 3) error->all(FLERR,"Illegal compute fragment/atom command"); + + if (atom->avec->bonds_allow == 0) + error->all(FLERR,"Compute fragment/atom used when bonds are not allowed"); + + peratom_flag = 1; + size_peratom_cols = 0; + comm_forward = 1; + + nmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +ComputeFragmentAtom::~ComputeFragmentAtom() +{ + memory->destroy(fragmentID); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeFragmentAtom::init() +{ + if (atom->tag_enable == 0) + error->all(FLERR,"Cannot use compute fragment/atom unless atoms have IDs"); + if (force->bond == NULL) + error->all(FLERR,"Compute fragment/atom requires a bond style to be defined"); + + int count = 0; + for (int i = 0; i < modify->ncompute; i++) + if (strcmp(modify->compute[i]->style,"fragment/atom") == 0) count++; + if (count > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute fragment/atom"); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeFragmentAtom::compute_peratom() +{ + int i,j,k; + + invoked_peratom = update->ntimestep; + + // grow fragmentID array if necessary + + if (atom->nmax > nmax) { + memory->destroy(fragmentID); + nmax = atom->nmax; + memory->create(fragmentID,nmax,"fragment/atom:fragmentID"); + vector_atom = fragmentID; + } + + int nbondlist = neighbor->nbondlist; + int **bondlist = neighbor->bondlist; + + // if group is dynamic, insure ghost atom masks are current + + if (group->dynamic[igroup]) { + commflag = 0; + comm->forward_comm_compute(this); + } + + // every bond starts in its own fragment, + // with fragmentID = MIN(b1atomID,b2atomID) + // only bonds wholly contained in the group are considered + + tagint *tag = atom->tag; + int *mask = atom->mask; + + for (i = 0; i < nbondlist; i++) { + const int b1 = bondlist[i][0]; + const int b2 = bondlist[i][1]; + + if ((mask[b1] & groupbit) && (mask[b2] & groupbit)) + fragmentID[b1] = fragmentID[b2] = MIN(tag[b1],tag[b2]); + else fragmentID[b1] = fragmentID[b2] = 0; + } + + // loop until no more changes on any proc: + // acquire fragmentIDs of ghost atoms + // loop over my atoms, and check atoms bound to it + // if both atoms are in fragment, assign lowest fragmentID to both + // iterate until no changes in my atoms + // then check if any proc made changes + + commflag = 1; + int nlocal = atom->nlocal; + int *num_bond = atom->num_bond; + tagint **bond_atom = atom->bond_atom; + + int change,done,anychange; + + while (1) { + comm->forward_comm_compute(this); + + change = 0; + while (1) { + done = 1; + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + + for (j = 0; j < num_bond[i]; j++) { + k = bond_atom[i][j]; + if (!(mask[k] & groupbit)) continue; + if (fragmentID[i] == fragmentID[k]) continue; + + fragmentID[i] = fragmentID[k] = MIN(fragmentID[i],fragmentID[k]); + done = 0; + } + } + if (!done) change = 1; + if (done) break; + } + + // stop if all procs are done + + MPI_Allreduce(&change,&anychange,1,MPI_INT,MPI_MAX,world); + if (!anychange) break; + } +} + +/* ---------------------------------------------------------------------- */ + +int ComputeFragmentAtom::pack_forward_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + + m = 0; + if (commflag) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = fragmentID[j]; + } + } else { + int *mask = atom->mask; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = ubuf(mask[j]).d; + } + } + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeFragmentAtom::unpack_forward_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + if (commflag) + for (i = first; i < last; i++) fragmentID[i] = buf[m++]; + else { + int *mask = atom->mask; + for (i = first; i < last; i++) mask[i] = (int) ubuf(buf[m++]).i; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double ComputeFragmentAtom::memory_usage() +{ + double bytes = nmax * sizeof(double); + return bytes; +} diff --git a/src/compute_fragment_atom.h b/src/compute_fragment_atom.h new file mode 100644 index 0000000000..a56239dbda --- /dev/null +++ b/src/compute_fragment_atom.h @@ -0,0 +1,67 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(fragment/atom,ComputeFragmentAtom) + +#else + +#ifndef LMP_COMPUTE_FRAGMENT_ATOM_H +#define LMP_COMPUTE_FRAGMENT_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeFragmentAtom : public Compute { + public: + ComputeFragmentAtom(class LAMMPS *, int, char **); + ~ComputeFragmentAtom(); + void init(); + void compute_peratom(); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + double memory_usage(); + + private: + int nmax,commflag; + double *fragmentID; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Cannot use compute fragment/atom unless atoms have IDs + +Atom IDs are used to identify fragments. + +E: Compute fragment/atom requires a bond style to be defined + +This is so that a bond list is generated which is used to find fragments. + +W: More than one compute fragment/atom + +It is not efficient to use compute fragment/atom more than once. + +*/ -- GitLab From 2e6a928aa3150c608151ccebe8a3414da1a80530 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Aug 2017 19:23:33 -0400 Subject: [PATCH 269/337] ignore file recently added to USER-INTEL --- src/.gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/src/.gitignore b/src/.gitignore index 80166e260e..3a97524c82 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -57,6 +57,7 @@ /intel_buffers.cpp /intel_buffers.h /intel_intrinsics.h +/intel_intrinsics_airebo.h /intel_preprocess.h /intel_simd.h -- GitLab From 44ccdb86df24ec1d8299ea198d0ce0c6e01a7b48 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Aug 2017 19:24:39 -0400 Subject: [PATCH 270/337] add checks when reading QEQ parameter file to avoid segfaults and memory corruption on incorrect files --- src/QEQ/fix_qeq.cpp | 32 ++++++++++++++++++++------------ 1 file changed, 20 insertions(+), 12 deletions(-) diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index c5b566eef7..38bfec8b96 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -747,18 +747,26 @@ void FixQEq::read_file(char *file) nwords = atom->count_words(line); if (nwords == 0) continue; - // words = ptrs to all words in line - - nwords = 0; - words[nwords++] = strtok(line," \t\n\r\f"); - while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; - - itype = atoi(words[0]); - chi[itype] = atof(words[1]); - eta[itype] = atof(words[2]); - gamma[itype] = atof(words[3]); - zeta[itype] = atof(words[4]); - zcore[itype] = atof(words[5]); + // must have 6 parameters per line. + + if (nwords < 6) + error->all(FLERR,"Invalid fix qeq parameter file"); + + + // words = ptrs to first 6 words in line + + for (n=0, words[n] = strtok(line," \t\n\r\f"); + n < 6; + words[++n] = strtok(NULL," \t\n\r\f")); + + itype = force->inumeric(FLERR,words[0]); + if ((itype < 1) || (itype > atom->ntypes)) + error->all(FLERR,"Invalid fix qeq parameter file"); + chi[itype] = force->numeric(FLERR,words[1]); + eta[itype] = force->numeric(FLERR,words[2]); + gamma[itype] = force->numeric(FLERR,words[3]); + zeta[itype] = force->numeric(FLERR,words[4]); + zcore[itype] = force->numeric(FLERR,words[5]); } delete [] words; } -- GitLab From f945d4567d4f291fbf8c05ea22ec906ef3ee2ec9 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 18 Aug 2017 17:33:42 -0600 Subject: [PATCH 271/337] new USER-MESO package --- doc/src/Eqs/fix_mvv_dpd.jpg | Bin 0 -> 29281 bytes doc/src/Eqs/fix_mvv_dpd.tex | 21 + doc/src/Eqs/pair_edpd_force.jpg | Bin 0 -> 32395 bytes doc/src/Eqs/pair_edpd_force.tex | 33 + doc/src/Eqs/pair_edpd_gov.jpg | Bin 0 -> 17725 bytes doc/src/Eqs/pair_edpd_gov.tex | 15 + doc/src/Eqs/pair_edpd_heat.jpg | Bin 0 -> 46952 bytes doc/src/Eqs/pair_edpd_heat.tex | 29 + doc/src/Eqs/pair_edpd_kappa.jpg | Bin 0 -> 5626 bytes doc/src/Eqs/pair_edpd_kappa.tex | 9 + doc/src/Eqs/pair_mdpd_force.jpg | Bin 0 -> 19465 bytes doc/src/Eqs/pair_mdpd_force.tex | 17 + doc/src/Eqs/pair_tdpd_flux.jpg | Bin 0 -> 22023 bytes doc/src/Eqs/pair_tdpd_flux.tex | 21 + doc/src/Eqs/pair_tdpd_force.jpg | Bin 0 -> 25842 bytes doc/src/Eqs/pair_tdpd_force.tex | 29 + doc/src/Eqs/pair_tdpd_gov.jpg | Bin 0 -> 18141 bytes doc/src/Eqs/pair_tdpd_gov.tex | 13 + doc/src/JPG/examples_edpd.jpg | Bin 0 -> 15776 bytes doc/src/JPG/examples_mdpd.gif | Bin 0 -> 916813 bytes doc/src/JPG/examples_mdpd_first.jpg | Bin 0 -> 115446 bytes doc/src/JPG/examples_mdpd_last.jpg | Bin 0 -> 38463 bytes doc/src/JPG/examples_tdpd.jpg | Bin 0 -> 10789 bytes doc/src/Section_commands.txt | 11 + doc/src/Section_packages.txt | 65 +- doc/src/atom_style.txt | 46 +- doc/src/compute_edpd_temp_atom.txt | 61 ++ doc/src/compute_tdpd_cc_atom.txt | 60 ++ doc/src/fix_dpd_source.txt | 101 ++ doc/src/fix_mvv_dpd.txt | 97 ++ doc/src/pair_meso.txt | 277 +++++ doc/src/read_data.txt | 54 +- doc/src/set.txt | 22 +- examples/USER/meso/README | 40 + examples/USER/meso/edpd/in.edpd | 54 + .../USER/meso/edpd/log.16Aug17.edpd.g++.1 | 142 +++ .../USER/meso/edpd/log.16Aug17.edpd.g++.4 | 142 +++ .../meso/edpd/temp.profile.16Aug17.edpd.g++.1 | 24 + .../meso/edpd/temp.profile.16Aug17.edpd.g++.4 | 24 + examples/USER/meso/mdpd/in.mdpd | 52 + .../USER/meso/mdpd/log.16Aug17.mdpd.g++.1 | 147 +++ .../USER/meso/mdpd/log.16Aug17.mdpd.g++.4 | 147 +++ .../meso/tdpd/cc.profile.16Aug17.tdpd.g++.1 | 24 + .../meso/tdpd/cc.profile.16Aug17.tdpd.g++.4 | 24 + examples/USER/meso/tdpd/in.tdpd | 54 + .../USER/meso/tdpd/log.16Aug17.tdpd.g++.1 | 146 +++ .../USER/meso/tdpd/log.16Aug17.tdpd.g++.4 | 146 +++ src/Makefile | 3 +- src/USER-MESO/README | 50 + src/USER-MESO/atom_vec_edpd.cpp | 844 ++++++++++++++++ src/USER-MESO/atom_vec_edpd.h | 68 ++ src/USER-MESO/atom_vec_mdpd.cpp | 951 ++++++++++++++++++ src/USER-MESO/atom_vec_mdpd.h | 79 ++ src/USER-MESO/atom_vec_tdpd.cpp | 879 ++++++++++++++++ src/USER-MESO/atom_vec_tdpd.h | 83 ++ src/USER-MESO/compute_edpd_temp_atom.cpp | 97 ++ src/USER-MESO/compute_edpd_temp_atom.h | 43 + src/USER-MESO/compute_tdpd_cc_atom.cpp | 98 ++ src/USER-MESO/compute_tdpd_cc_atom.h | 44 + src/USER-MESO/fix_edpd_source.cpp | 120 +++ src/USER-MESO/fix_edpd_source.h | 44 + src/USER-MESO/fix_mvv_dpd.cpp | 136 +++ src/USER-MESO/fix_mvv_dpd.h | 45 + src/USER-MESO/fix_mvv_edpd.cpp | 163 +++ src/USER-MESO/fix_mvv_edpd.h | 45 + src/USER-MESO/fix_mvv_tdpd.cpp | 156 +++ src/USER-MESO/fix_mvv_tdpd.h | 46 + src/USER-MESO/fix_tdpd_source.cpp | 120 +++ src/USER-MESO/fix_tdpd_source.h | 45 + src/USER-MESO/pair_edpd.cpp | 551 ++++++++++ src/USER-MESO/pair_edpd.h | 85 ++ src/USER-MESO/pair_mdpd.cpp | 425 ++++++++ src/USER-MESO/pair_mdpd.h | 84 ++ src/USER-MESO/pair_mdpd_rhosum.cpp | 267 +++++ src/USER-MESO/pair_mdpd_rhosum.h | 50 + src/USER-MESO/pair_tdpd.cpp | 477 +++++++++ src/USER-MESO/pair_tdpd.h | 81 ++ src/atom.cpp | 14 +- src/atom.h | 9 +- src/set.cpp | 72 +- src/set.h | 3 +- 81 files changed, 8358 insertions(+), 66 deletions(-) create mode 100644 doc/src/Eqs/fix_mvv_dpd.jpg create mode 100644 doc/src/Eqs/fix_mvv_dpd.tex create mode 100644 doc/src/Eqs/pair_edpd_force.jpg create mode 100644 doc/src/Eqs/pair_edpd_force.tex create mode 100644 doc/src/Eqs/pair_edpd_gov.jpg create mode 100644 doc/src/Eqs/pair_edpd_gov.tex create mode 100644 doc/src/Eqs/pair_edpd_heat.jpg create mode 100644 doc/src/Eqs/pair_edpd_heat.tex create mode 100644 doc/src/Eqs/pair_edpd_kappa.jpg create mode 100644 doc/src/Eqs/pair_edpd_kappa.tex create mode 100644 doc/src/Eqs/pair_mdpd_force.jpg create mode 100644 doc/src/Eqs/pair_mdpd_force.tex create mode 100644 doc/src/Eqs/pair_tdpd_flux.jpg create 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+\begin{document} + +$$ + v(t+\frac{\Delta t}{2}) = v(t) + \frac{\Delta t}{2}\cdot a(t), +$$ + +$$ + r(t+\Delta t) = r(t) + \Delta t\cdot v(t+\frac{\Delta t}{2}), +$$ + +$$ + a(t+\Delta t) = \frac{1}{m}\cdot F\left[ r(t+\Delta t), v(t) +\lambda \cdot \Delta t\cdot a(t)\right], +$$ + +$$ + v(t+\Delta t) = v(t+\frac{\Delta t}{2}) + \frac{\Delta t}{2}\cdot a(t++\Delta t), +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_edpd_force.jpg b/doc/src/Eqs/pair_edpd_force.jpg new file mode 100644 index 0000000000000000000000000000000000000000..fabb6f772e2b61f199d6f36bb4f192f328e42aaf GIT binary patch literal 32395 zcmex=N4?hnVHy<}AC$AtcAHRTrpa2(-kg$+|Fu#C+0LTzVkWOY64i**;0d7ui0g}Q0 z0}O&3jAo2s%#2D5OoEKef{g!7J2MLhBNONUBMeaj42;Yy zOpHt{Ol&NyJbc^?j7-cd46JN|>_Unh!XiqBj-r8L%0^C!g`DDzS0z*|f~FgrIEP0> zCKZ)6Ol`Vs3>IUm{{1z95`{I(#C@ygpHgovII?fsGL;Pv}n`EL&pDaG4L>h z6fz4k*facFd1=%Apt6&E1@EFKM{lzJJMVE{@^|Yg;%m*rAI`7caXN~-aVf(CE(b-e z8^3;hj!XQ)T(rAbe(BLq-_1UYm3_G}-MULHCUlxl$7#ceSJfJ3j{=w+Rp!=P%`yHc 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j}(q_{ij}^{C}+q_{ij}^{V}+q_{ij}^{R}), +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_edpd_heat.jpg b/doc/src/Eqs/pair_edpd_heat.jpg new file mode 100644 index 0000000000000000000000000000000000000000..b9256a1d13301ad83ffe4bb538b10090aa73b223 GIT binary patch literal 46952 zcmex=N4?hnVHy<}AC$AtcAHRTrpa2(-kg$+|Fu#C+0LTzVkWOY64i**;0d7ui0g}Q0 z0}O&3jD^f`%#2D5OoEKef{g!dqGCpgoZ`w(;f0M?Rg6t6f|90hmMAJK zpEzyf7F7-B;E0Tc%P&i+xkM(XHcefoZdTHK@bHy~AO0UWHSQ;0}~@N%l{(` zwt@^yObkpMEG*2N42&$y3=9m6OoEDr%tDTViG__5l@@ONAZ&E-V$-IFEXGbjNkx+u zeLN(hY*HMYy!rnv1|DWc1|~sfK?ZwYI_72COL7WcdwCMopR*mu5;0O=WgcK zgpBwi_FqL_`&M^{(D<~*F9eK z!s_ka?Iq_g9(wrkqE)uJo|kf;S>ydHfBm1ZpR{KX+O9pvw&vBXqw~FM=5L9(Zdmjz z;krCar1<6DYm58uWPZq5QrY&+|A1}HRHKrTi;jL-{FxU^-#F*(30uAYoaT(167P1s zT~fyXm-}LN>H7Z+<%aS98CcnWZ`kJbTsG2TZ9A{XoCiz3E$Ha-=ICh9m3zMXl}+XP zo42;twoMZk4Pe$?UDReG{6UKS>N)iXrVA!{FbHk$o?+jj9Cj`C12yd)%S^Wx>R9(-#z`Nr`^^l{yuZ!2!B4*RlY z*(~+rvNL8Kw-Xm|sCGU)%fnv5Lh$1!j`&sgpM0!8lK;2+s>-^H0+Ta6)>xEJ{9L*F 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+\documentclass[12pt]{article} + +\begin{document} + +$$ + q_i^C = \sum_{j \ne i} k_{ij} \omega_{CT}(r_{ij}) \left( \frac{1}{T_i} - \frac{1}{T_j} \right), +$$ + +$$ + q_i^V = \frac{1}{2 C_v}\sum_{j \ne i}{ \left\{ \omega_D(r_{ij})\left[\gamma_{ij} \left( \mathbf{e}_{ij} \cdot \mathbf{v}_{ij} \right)^2 - \frac{\left( \sigma _{ij} \right)^2}{m}\right] - \sigma _{ij} \omega_R(r_{ij})\left( \mathbf{e}_{ij} \cdot \mathbf{v}_{ij} \right){\xi_{ij}} \right\} }, +$$ + +$$ + q_i^R = \sum_{j \ne i} \beta _{ij} \omega_{RT}(r_{ij}) d {t^{ - 1/2}} \xi_{ij}^e, +$$ + +$$ + \omega_{CT}(r)=\omega_{RT}^2(r)=\left(1-r/r_{ct}\right)^{s_T}, +$$ + +$$ + k_{ij}=C_v^2\kappa(T_i + T_j)^2/4k_B, +$$ + +$$ + \beta_{ij}^2=2k_Bk_{ij}, +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_edpd_kappa.jpg b/doc/src/Eqs/pair_edpd_kappa.jpg new file mode 100644 index 0000000000000000000000000000000000000000..158974d37427261ccecdedbc98ed7503ad82760f GIT binary patch literal 5626 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"drude"_fix_drude.html, "drude/transform/direct"_fix_drude_transform.html, "drude/transform/reverse"_fix_drude_transform.html, +"edpd/source"_fix_dpd_source.html, "eos/cv"_fix_eos_cv.html, "eos/table"_fix_eos_table.html, "eos/table/rx"_fix_eos_table_rx.html, @@ -704,6 +705,9 @@ package"_Section_start.html#start_3. "meso"_fix_meso.html, "manifoldforce"_fix_manifoldforce.html, "meso/stationary"_fix_meso_stationary.html, +"mvv/dpd"_fix_mvv_dpd.html, +"mvv/edpd"_fix_mvv_dpd.html, +"mvv/tdpd"_fix_mvv_dpd.html, "nve/dot"_fix_nve_dot.html, "nve/dotc/langevin"_fix_nve_dotc_langevin.html, "nve/manifold/rattle"_fix_nve_manifold_rattle.html, @@ -732,6 +736,7 @@ package"_Section_start.html#start_3. "smd/move/triangulated/surface"_fix_smd_move_triangulated_surface.html, "smd/setvel"_fix_smd_setvel.html, "smd/wall/surface"_fix_smd_wall_surface.html, +"tdpd/source"_fix_dpd_source.html, "temp/rescale/eff"_fix_temp_rescale_eff.html, "ti/spring"_fix_ti_spring.html, "ttm/mod"_fix_ttm.html, @@ -836,6 +841,7 @@ package"_Section_start.html#start_3. "cnp/atom"_compute_cnp_atom.html, "dpd"_compute_dpd.html, "dpd/atom"_compute_dpd_atom.html, +"edpd/temp/atom"_compute_edpd_temp_atom.html, "fep"_compute_fep.html, "force/tally"_compute_tally.html, "heat/flux/tally"_compute_tally.html, @@ -868,6 +874,7 @@ package"_Section_start.html#start_3. "smd/ulsph/stress"_compute_smd_ulsph_stress.html, "smd/vol"_compute_smd_vol.html, "stress/tally"_compute_tally.html, +"tdpd/cc/atom"_compute_tdpd_cc_atom.html, "temp/drude"_compute_temp_drude.html, "temp/eff"_compute_temp_eff.html, "temp/deform/eff"_compute_temp_deform_eff.html, @@ -1024,6 +1031,7 @@ package"_Section_start.html#start_3. "eam/cd (o)"_pair_eam.html, "edip (o)"_pair_edip.html, "edip/multi"_pair_edip.html, +"edpd"_pair_meso.html, "eff/cut"_pair_eff.html, "exp6/rx"_pair_exp6_rx.html, "gauss/cut"_pair_gauss.html, @@ -1041,6 +1049,8 @@ package"_Section_start.html#start_3. "lj/sdk (gko)"_pair_sdk.html, "lj/sdk/coul/long (go)"_pair_sdk.html, "lj/sdk/coul/msm (o)"_pair_sdk.html, +"mdpd"_pair_meso.html, +"mdpd/rhosum"_pair_meso.html, "meam/c"_pair_meam.html, "meam/spline (o)"_pair_meam_spline.html, "meam/sw/spline"_pair_meam_sw_spline.html, @@ -1074,6 +1084,7 @@ package"_Section_start.html#start_3. "sph/taitwater/morris"_pair_sph_taitwater_morris.html, "srp"_pair_srp.html, "table/rx"_pair_table_rx.html, +"tdpd"_pair_meso.html, "tersoff/table (o)"_pair_tersoff.html, "thole"_pair_thole.html, "tip4p/long/soft (o)"_pair_lj_soft.html :tb(c=4,ea=c) diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt index 16864bcdc4..6122dfac78 100644 --- a/doc/src/Section_packages.txt +++ b/doc/src/Section_packages.txt @@ -112,7 +112,7 @@ Package, Description, Doc page, Example, Library "REPLICA"_#REPLICA, multi-replica methods, "Section 6.6.5"_Section_howto.html#howto_5, tad, - "RIGID"_#RIGID, rigid bodies and constraints, "fix rigid"_fix_rigid.html, rigid, - "SHOCK"_#SHOCK, shock loading methods, "fix msst"_fix_msst.html, -, - -"SNAP"_#SNAP, quantum-fitted potential, "pair snap"_pair_snap.html, snap, - +"SNAP"_#SNAP, quantum-fitted potential, "pair_style snap"_pair_snap.html, snap, - "SRD"_#SRD, stochastic rotation dynamics, "fix srd"_fix_srd.html, srd, - "VORONOI"_#VORONOI, Voronoi tesselation, "compute voronoi/atom"_compute_voronoi_atom.html, -, ext :tb(ea=c,ca1=l) @@ -134,6 +134,7 @@ Package, Description, Doc page, Example, Library "USER-LB"_#USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, - "USER-MANIFOLD"_#USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, - "USER-MEAMC"_#USER-MEAMC, modified EAM potential (C++), "pair_style meam/c"_pair_meam.html, meam, - +"USER-MESO"_#USER-MESO, mesoscale DPD models, "pair_style edpd"_pair_meso.html, USER/meso, - "USER-MGPT"_#USER-MGPT, fast MGPT multi-ion potentials, "pair_style mgpt"_pair_mgpt.html, USER/mgpt, - "USER-MISC"_#USER-MISC, single-file contributions, USER-MISC/README, USER/misc, - "USER-MOLFILE"_#USER-MOLFILE, "VMD"_vmd_home molfile plug-ins,"dump molfile"_dump_molfile.html, -, ext @@ -1342,7 +1343,7 @@ make machine :pre [Supporting info:] src/SNAP: filenames -> commands -"pair snap"_pair_snap.html +"pair_style snap"_pair_snap.html "compute sna/atom"_compute_sna_atom.html "compute snad/atom"_compute_sna_atom.html "compute snav/atom"_compute_sna_atom.html @@ -1556,7 +1557,7 @@ make machine :pre src/USER-AWPMD: filenames -> commands src/USER-AWPMD/README -"pair awpmd/cut"_pair_awpmd.html +"pair_style awpmd/cut"_pair_awpmd.html examples/USER/awpmd :ul :line @@ -1745,12 +1746,12 @@ src/USER-DPD: filenames -> commands "fix eos/table/rx"_fix_eos_table_rx.html "fix shardlow"_fix_shardlow.html "fix rx"_fix_rx.html -"pair table/rx"_pair_table_rx.html -"pair dpd/fdt"_pair_dpd_fdt.html -"pair dpd/fdt/energy"_pair_dpd_fdt.html -"pair exp6/rx"_pair_exp6_rx.html -"pair multi/lucy"_pair_multi_lucy.html -"pair multi/lucy/rx"_pair_multi_lucy_rx.html +"pair_style table/rx"_pair_table_rx.html +"pair_style dpd/fdt"_pair_dpd_fdt.html +"pair_style dpd/fdt/energy"_pair_dpd_fdt.html +"pair_style exp6/rx"_pair_exp6_rx.html +"pair_style multi/lucy"_pair_multi_lucy.html +"pair_style multi/lucy/rx"_pair_multi_lucy_rx.html examples/USER/dpd :ul :line @@ -1785,8 +1786,8 @@ src/USER-DRUDE/README "fix drude"_fix_drude.html "fix drude/transform/*"_fix_drude_transform.html "compute temp/drude"_compute_temp_drude.html -"pair thole"_pair_thole.html -"pair lj/cut/thole/long"_pair_thole.html +"pair_style thole"_pair_thole.html +"pair_style lj/cut/thole/long"_pair_thole.html examples/USER/drude tools/drude :ul @@ -1824,8 +1825,8 @@ src/USER-EFF/README "fix npt/eff"_fix_nh_eff.html "fix langevin/eff"_fix_langevin_eff.html "compute temp/eff"_compute_temp_eff.html -"pair eff/cut"_pair_eff.html -"pair eff/inline"_pair_eff.html +"pair_style eff/cut"_pair_eff.html +"pair_style eff/inline"_pair_eff.html examples/USER/eff tools/eff/README tools/eff @@ -2155,11 +2156,47 @@ make machine :pre src/USER-MEAMC: filenames -> commands src/USER-MEAMC/README -"pair meam/c"_pair_meam.html +"pair_style meam/c"_pair_meam.html examples/meam :ul :line +USER-MESO package :link(USER-MESO),h4 + +[Contents:] + +Several extensions of the the dissipative particle dynamics (DPD) +method. Specifically, energy-conserving DPD (eDPD) that can model +non-isothermal processes, many-body DPD (mDPD) for simulating +vapor-liquid coexistence, and transport DPD (tDPD) for modeling +advection-diffuion-reaction systems. The equations of motion of these +DPD extensions are integrated through a modified velocity-Verlet (MVV) +algorithm. + +[Author:] Zhen Li (Division of Applied Mathematics, Brown University) + +[Install or un-install:] + +make yes-user-meso +make machine :pre + +make no-user-meso +make machine :pre + +[Supporting info:] + +src/USER-MESO: filenames -> commands +src/USER-MESO/README +"atom_style edpd"_atom_style.html +"pair_style edpd"_pair_meso.html +"pair_style mdpd"_pair_meso.html +"pair_style tdpd"_pair_meso.html +"fix mvv/dpd"_fix_mvv.html +examples/USER/meso +http://lammps.sandia.gov/movies.html#mesodpd :ul + +:line + USER-MOLFILE package :link(USER-MOLFILE),h4 [Contents:] diff --git a/doc/src/atom_style.txt b/doc/src/atom_style.txt index 077636dfd1..49d9dde791 100644 --- a/doc/src/atom_style.txt +++ b/doc/src/atom_style.txt @@ -13,17 +13,19 @@ atom_style command :h3 atom_style style args :pre style = {angle} or {atomic} or {body} or {bond} or {charge} or {dipole} or \ - {dpd} or {electron} or {ellipsoid} or {full} or {line} or {meso} or \ - {molecular} or {peri} or {smd} or {sphere} or {tri} or \ - {template} or {hybrid} :ulb,l + {dpd} or {edpd} or {mdpd} or {tdpd} or {electron} or {ellipsoid} or \ + {full} or {line} or {meso} or {molecular} or {peri} or {smd} or \ + {sphere} or {tri} or {template} or {hybrid} :ulb,l args = none for any style except the following - {body} args = bstyle bstyle-args - bstyle = style of body particles - bstyle-args = additional arguments specific to the bstyle - see the "body"_body.html doc page for details - {template} args = template-ID - template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command - {hybrid} args = list of one or more sub-styles, each with their args :pre + {body} args = bstyle bstyle-args + bstyle = style of body particles + bstyle-args = additional arguments specific to the bstyle + see the "body"_body.html doc page for details + {tdpd} arg = Nspecies + Nspecies = # of chemical species + {template} arg = template-ID + template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command + {hybrid} args = list of one or more sub-styles, each with their args :pre accelerated styles (with same args) = {angle/kk} or {atomic/kk} or {bond/kk} or {charge/kk} or {full/kk} or {molecular/kk} :l :ule @@ -36,7 +38,8 @@ atom_style full atom_style body nparticle 2 10 atom_style hybrid charge bond atom_style hybrid charge body nparticle 2 5 -atom_style template myMols :pre +atom_style template myMols +atom_style tdpd 2 :pre [Description:] @@ -74,6 +77,9 @@ quantities. {charge} | charge | atomic system with charges | {dipole} | charge and dipole moment | system with dipolar particles | {dpd} | internal temperature and internal energies | DPD particles | +{edpd} | temperature and heat capacity | eDPD particles | +{mdpd} | density | mDPD particles | +{tdpd} | chemical concentration | tDPD particles | {electron} | charge and spin and eradius | electronic force field | {ellipsoid} | shape, quaternion, angular momentum | aspherical particles | {full} | molecular + charge | bio-molecules | @@ -145,6 +151,19 @@ properties with internal temperature (dpdTheta), internal conductive energy (uCond), internal mechanical energy (uMech), and internal chemical energy (uChem). +The {edpd} style is for energy-conserving dissipative particle +dynamics (eDPD) particles which store a temperature (edpd_temp), and +heat capacity(edpd_cv). + +The {mdpd} style is for many-body dissipative particle dynamics (mDPD) +particles which store a density (rho) for considering +density-dependent many-body interactions. + +The {tdpd} style is for transport dissipative particle dynamics (tDPD) +particles which store a set of chemical concentration. An integer +"cc_species" is required to specify the number of chemical species +involved in a tDPD system. + The {meso} style is for smoothed particle hydrodynamics (SPH) particles which store a density (rho), energy (e), and heat capacity (cv). @@ -284,6 +303,11 @@ force fields"_pair_eff.html. The {dpd} style is part of the USER-DPD package for dissipative particle dynamics (DPD). +The {edpd}, {mdpd}, and {tdpd} styles are part of the USER-MESO package +for energy-conserving dissipative particle dynamics (eDPD), many-body +dissipative particle dynamics (mDPD), and transport dissipative particle +dynamics (tDPD), respectively. + The {meso} style is part of the USER-SPH package for smoothed particle hydrodynamics (SPH). See "this PDF guide"_USER/sph/SPH_LAMMPS_userguide.pdf to using SPH in LAMMPS. diff --git a/doc/src/compute_edpd_temp_atom.txt b/doc/src/compute_edpd_temp_atom.txt new file mode 100644 index 0000000000..30f8c1043a --- /dev/null +++ b/doc/src/compute_edpd_temp_atom.txt @@ -0,0 +1,61 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute edpd/temp/atom command :h3 + +[Syntax:] + +compute ID group-ID edpd/temp/atom :pre + +ID, group-ID are documented in "compute"_compute.html command +edpd/temp/atom = style name of this compute command :ul + +[Examples:] + +compute 1 all edpd/temp/atom :pre + +[Description:] + +Define a computation that calculates the per-atom temperature +for each eDPD particle in a group. + +The temperature is a local temperature derived from the internal energy +of each eDPD particle based on the local equilibrium hypothesis. +For more details please see "(Espanol1997)"_#Espanol1997 and "(Li2014)"_#Li2014. + +[Output info:] + +This compute calculates a per-atom vector, which can be accessed by +any command that uses per-atom values from a compute as input. See +"Section 6.15"_Section_howto.html#howto_15 for an overview of +LAMMPS output options. + +The per-atom vector values will be in temperature "units"_units.html. + +[Restrictions:] + +This compute is part of the USER-MESO package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"pair_style edpd"_pair_meso.html + +[Default:] none + +:line + +:link(Espanol1997) +[(Espanol1997)] Espanol, Europhys Lett, 40(6): 631-636 (1997). DOI: +10.1209/epl/i1997-00515-8 + +:link(Li2014) +[(Li2014)] Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys, 265: +113-127 (2014). DOI: 10.1016/j.jcp.2014.02.003. + diff --git a/doc/src/compute_tdpd_cc_atom.txt b/doc/src/compute_tdpd_cc_atom.txt new file mode 100644 index 0000000000..58a49fa59f --- /dev/null +++ b/doc/src/compute_tdpd_cc_atom.txt @@ -0,0 +1,60 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute tdpd/cc/atom command :h3 + +[Syntax:] + +compute ID group-ID tdpd/cc/atom index :pre + +ID, group-ID are documented in "compute"_compute.html command +tdpd/cc/atom = style name of this compute command +index = index of chemical species (1 to Nspecies) :ul + +[Examples:] + +compute 1 all tdpd/cc/atom 2 :pre + +[Description:] + +Define a computation that calculates the per-atom chemical +concentration of a specified species for each tDPD particle in a +group. + +The chemical concentration of each species is defined as the number of +molecules carried by a tDPD particle for dilute solution. For more +details see "(Li2015)"_#Li2015. + +[Output info:] + +This compute calculates a per-atom vector, which can be accessed by +any command that uses per-atom values from a compute as input. See +"Section 6.15"_Section_howto.html#howto_15 for an overview of +LAMMPS output options. + +The per-atom vector values will be in the units of chemical species +per unit mass. + +[Restrictions:] + +This compute is part of the USER-MESO package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"pair_style tdpd"_pair_meso.html + +[Default:] none + +:line + +:link(Li2015) +[(Li2015)] Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, 143: +014101 (2015). DOI: 10.1063/1.4923254 + diff --git a/doc/src/fix_dpd_source.txt b/doc/src/fix_dpd_source.txt new file mode 100644 index 0000000000..de035a94b4 --- /dev/null +++ b/doc/src/fix_dpd_source.txt @@ -0,0 +1,101 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix edpd/source command :h3 +fix tdpd/source command :h3 + +[Syntax:] + +fix ID group-ID edpd/source keyword values ... +fix ID group-ID tdpd/source cc_index keyword values ... :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +edpd/source or tdpd/source = style name of this fix command :l +index (only specified for tdpd/source) = index of chemical species (1 to Nspecies) :l +keyword = {sphere} or {cuboid} :l + {sphere} values = cx,cy,cz,radius,source + cx,cy,cz = x,y,z center of spherical domain (distance units) + radius = radius of a spherical domain (distance units) + source = heat source or concentration source (flux units, see below) + {cuboid} values = cx,cy,cz,dLx,dLy,dLz,source + cx,cy,cz = x,y,z lower left corner of a cuboid domain (distance units) + dLx,dLy,dLz = x,y,z side length of a cuboid domain (distance units) + source = heat source or concentration source (flux units, see below) :pre +:ule + +[Examples:] + +fix 1 all edpd/source sphere 0.0 0.0 0.0 5.0 0.01 +fix 1 all edpd/source cuboid 0.0 0.0 0.0 20.0 10.0 10.0 -0.01 +fix 1 all tdpd/source 1 sphere 5.0 0.0 0.0 5.0 0.01 +fix 1 all tdpd/source 2 cuboid 0.0 0.0 0.0 20.0 10.0 10.0 0.01 :pre + +[Description:] + +Fix {edpd/source} adds a heat source as an external heat flux to each +atom in a spherical or cuboid domain, where the {source} is in units +of energy/time. Fix {tdpd/source} adds an external concentration +source of the chemical species specified by {index} as an external +concentration flux for each atom in a spherical or cuboid domain, +where the {source} is in units of mole/volume/time. + +This command can be used to give an additional heat/concentration +source term to atoms in a simulation, such as for a simulation of a +heat conduction with a source term (see Fig.12 in "(Li2014)"_#Li2014) +or diffusion with a source term (see Fig.1 in "(Li2015)"_#Li2015), as +an analog of a periodic Poiseuille flow problem. + +If the {sphere} keyword is used, the {cx,cy,cz,radius} defines a +spherical domain to apply the source flux to. + +If the {cuboid} keyword is used, the {cx,cy,cz,dLx,dLy,dLz} defines a +cuboid domain to apply the source flux to. + +:line + +[Restart, fix_modify, output, run start/stop, minimize info:] + +No information about this fix is written to "binary restart +files"_restart.html. None of the "fix_modify"_fix_modify.html options +are relevant to this fix. No global or per-atom quantities are stored +by this fix for access by various "output +commands"_Section_howto.html#howto_15. No parameter of this fix can +be used with the {start/stop} keywords of the "run"_run.html command. +This fix is not invoked during "energy minimization"_minimize.html. + +[Restrictions:] + +This fix is part of the USER-MESO package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +Fix {edpd/source} must be used with the "pair_style +edpd"_pair_meso.html command. Fix {tdpd/source} must be used with the +"pair_style tdpd"_pair_meso.html command. + +[Related commands:] + +"pair_style edpd"_pair_meso.html, "pair_style tdpd"_pair_meso.html, +"compute edpd/temp/atom"_compute_edpd_temp_atom.html, "compute +tdpd/cc/atom"_compute_tdpd_cc_atom.html + +[Default:] none + +:line + +:link(Li2014) +[(Li2014)] Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis, +"Energy-conserving dissipative particle dynamics with +temperature-dependent properties", J. Comput. Phys., 265: 113-127 +(2014). DOI: 10.1016/j.jcp.2014.02.003 + +:link(Li2015) +[(Li2015)] Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis, +"Transport dissipative particle dynamics model for mesoscopic +advection-diffusion-reaction problems", J. Chem. Phys., 143: 014101 +(2015). DOI: 10.1063/1.4923254 diff --git a/doc/src/fix_mvv_dpd.txt b/doc/src/fix_mvv_dpd.txt new file mode 100644 index 0000000000..75e13744ea --- /dev/null +++ b/doc/src/fix_mvv_dpd.txt @@ -0,0 +1,97 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix mvv/dpd command :h3 +fix mvv/edpd command :h3 +fix mvv/tdpd command :h3 + +[Syntax:] + +fix ID group-ID mvv/dpd lambda :pre +fix ID group-ID mvv/edpd lambda :pre +fix ID group-ID mvv/tdpd lambda :pre + +ID, group-ID are documented in "fix"_fix.html command +mvv/dpd, mvv/edpd, mvv/tdpd = style name of this fix command +lambda = (optional) relaxation parameter (unitless) :ul + +[Examples:] + +fix 1 all mvv/dpd +fix 1 all mvv/dpd 0.5 +fix 1 all mvv/edpd +fix 1 all mvv/edpd 0.5 +fix 1 all mvv/tdpd +fix 1 all mvv/tdpd 0.5 :pre + +[Description:] + +Perform time integration using the modified velocity-Verlet (MVV) +algorithm to update position and velocity (fix mvv/dpd), or position, +velocity and temperature (fix mvv/edpd), or position, velocity and +concentration (fix mvv/tdpd) for particles in the group each timestep. + +The modified velocity-Verlet (MVV) algorithm aims to improve the +stability of the time integrator by using an extrapolated version of +the velocity for the force evaluation: + +:c,image(Eqs/fix_mvv_dpd.jpg) + +where the parameter λ depends on the +specific choice of DPD parameters, and needs to be tuned on a +case-by-case basis. Specification of a {lambda} value is opttional. +If specified, the setting must be from 0.0 to 1.0. If not specified, +a default value of 0.5 is used, which effectively reproduces the +standard velocity-Verlet (VV) scheme. For more details, see +"Groot"_#Groot. + +Fix {mvv/dpd} updates the position and velocity of each atom. It can +be used with the "pair_style mdpd"_pair_meso.html command or other +pair styles such as "pair dpd"_pair_dpd.html. + +Fix {mvv/edpd} updates the per-atom temperature, in addition to +position and velocity, and must be used with the "pair_style +edpd"_pair_meso.html command. + +Fix {mvv/tdpd} updates the per-atom chemical concentration, in +addition to position and velocity, and must be used with the +"pair_style tdpd"_pair_meso.html command. + +:line + +[Restart, fix_modify, output, run start/stop, minimize info:] + +No information about this fix is written to "binary restart +files"_restart.html. None of the "fix_modify"_fix_modify.html options +are relevant to this fix. No global or per-atom quantities are stored +by this fix for access by various "output +commands"_Section_howto.html#howto_15. No parameter of this fix can +be used with the {start/stop} keywords of the "run"_run.html command. +This fix is not invoked during "energy minimization"_minimize.html. + +[Restrictions:] + +This fix is part of the USER-MESO package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"pair_style mdpd"_pair_meso.html, "pair_style edpd"_pair_meso.html, +"pair_style tdpd"_pair_meso.html + +[Default:] + +The default value for the optional {lambda} parameter is 0.5. + +:line + +:link(Groot) +[(Groot)] Groot and Warren, J Chem Phys, 107: 4423-4435 (1997). DOI: +10.1063/1.474784 + diff --git a/doc/src/pair_meso.txt b/doc/src/pair_meso.txt new file mode 100644 index 0000000000..bcdf717d68 --- /dev/null +++ b/doc/src/pair_meso.txt @@ -0,0 +1,277 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style edpd command :h3 +pair_style mdpd command :h3 +pair_style mdpd/rhosum command :h3 +pair_style tdpd command :h3 + +[Syntax:] + +pair_style style args :pre + +style = {edpd} or {mdpd} or {mdpd/rhosum} or {tdpd} :ulb,l +args = list of arguments for a particular style :l + {edpd} args = cutoff seed + cutoff = global cutoff for eDPD interactions (distance units) + seed = random # seed (integer) (if <= 0, eDPD will use current time as the seed) + {mdpd} args = T cutoff seed + T = temperature (temperature units) + cutoff = global cutoff for mDPD interactions (distance units) + seed = random # seed (integer) (if <= 0, mDPD will use current time as the seed) + {mdpd/rhosum} args = + {tdpd} args = T cutoff seed + T = temperature (temperature units) + cutoff = global cutoff for tDPD interactions (distance units) + seed = random # seed (integer) (if <= 0, tDPD will use current time as the seed) :pre +:ule + +[Examples:] + +pair_style edpd 1.58 9872598 +pair_coeff * * 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 :pre + +pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 65689 +pair_coeff 1 1 mdpd/rhosum 0.75 +pair_coeff 1 1 mdpd -40.0 25.0 18.0 1.0 0.75 :pre + +pair_style tdpd 1.0 1.58 935662 +pair_coeff * * 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 :pre + +[Description:] + +The {edpd} style computes the pairwise interactions and heat fluxes +for eDPD particles following the formulations in +"(Li2014_JCP)"_#Li2014_JCP and "Li2015_CC"_#Li2015_CC. The time +evolution of an eDPD particle is governed by the conservation of +momentum and energy given by + +:c,image(Eqs/pair_edpd_gov.jpg) + +where the three components of Fi +including the conservative force FijC, dissipative force FijD and random force FijR are expressed as + +:c,image(Eqs/pair_edpd_force.jpg) + +in which the exponent of the weighting function s can be defined as a temperature-dependent +variable. The heat flux between particles accounting for the +collisional heat flux qC, viscous +heat flux qV, and random heat flux +qR are given by + +:c,image(Eqs/pair_edpd_heat.jpg) + +where the mesoscopic heat friction κ is given by + +:c,image(Eqs/pair_edpd_kappa.jpg) + +with υ being the kinematic +viscosity. For more details, see Eq.(15) in "(Li2014_JCP)"_#Li2014_JCP. + +The following coefficients must be defined in eDPD system for each +pair of atom types via the "pair_coeff"_pair_coeff.html command as in +the examples above. + +A (force units) +gamma (force/velocity units) +power_f (positive real) +cutoff (distance units) +kappa (thermal conductivity units) +power_T (positive real) +cutoff_T (distance units) +optional keyword = power or kappa :ul + +The keyword {power} or {kappa} is optional. Both "power" and "kappa" +require 4 parameters c1, c2, +c4, c4 showing the temperature dependence +of the exponent

    s(T) = +power_f*(1+c1*(T-1)+c2*(T-1)2 ++c3*(T-1)3+c4*(T-1)4)
    +and of the mesoscopic heat friction
    +sT(T) = +kappa*(1+c1*(T-1)+c2*(T-1)2 ++c3*(T-1)3+c4*(T-1)4)
    +If the keyword {power} or {kappa} is not specified, the eDPD system +will use constant power_f and kappa, which is independent to +temperature changes. + +:line + +The {mdpd/rhosum} style computes the local particle mass density rho +for mDPD particles by kernel function interpolation. + +The following coefficients must be defined for each pair of atom types +via the "pair_coeff"_pair_coeff.html command as in the examples above. + +cutoff (distance units) :ul + +:line + +The {mdpd} style computes the many-body interactions between mDPD +particles following the formulations in +"(Li2013_POF)"_#Li2013_POF. The dissipative and random forces are in +the form same as the classical DPD, but the conservative force is +local density dependent, which are given by + +:c,image(Eqs/pair_mdpd_force.jpg) + +where the first term in FC with a +negative coefficient A < 0 stands for an attractive force within an +interaction range rc, and the second +term with B > 0 is the density-dependent repulsive force within an +interaction range rd. + +The following coefficients must be defined for each pair of atom types via the +"pair_coeff"_pair_coeff.html command as in the examples above. + +A (force units) +B (force units) +gamma (force/velocity units) +cutoff_c (distance units) +cutoff_d (distance units) :ul + +:line + +The {tdpd} style computes the pairwise interactions and chemical +concentration fluxes for tDPD particles following the formulations in +"(Li2015_JCP)"_#Li2015_JCP. The time evolution of a tDPD particle is +governed by the conservation of momentum and concentration given by + +:c,image(Eqs/pair_tdpd_gov.jpg) + +where the three components of Fi +including the conservative force FijC, dissipative force FijD and random force FijR are expressed as + +:c,image(Eqs/pair_tdpd_force.jpg) + +The concentration flux between two tDPD particles includes the Fickian +flux QijD and random flux +QijR, which are given by + +:c,image(Eqs/pair_tdpd_flux.jpg) + +where the parameters kappa and epsilon determine the strength of the +Fickian and random fluxes. ms +is the mass of a single solute molecule. In general, ms is much smaller than the mass of +a tDPD particle m. For more details, see +"(Li2015_JCP)"_#Li2015_JCP. + +The following coefficients must be defined for each pair of atom types via the +"pair_coeff"_pair_coeff.html command as in the examples above. + +A (force units) +gamma (force/velocity units) +power_f (positive real) +cutoff (distance units) +cutoff_CC (distance units) +kappa_i (diffusivity units) +epsilon_i (diffusivity units) +power_cc_i (positive real) :ul + +The last 3 values must be repeated Nspecies times, so that values for +each of the Nspecies chemical species are specified, as indicated by +the "I" suffix. In the first pair_coeff example above for pair_style +tdpd, Nspecies = 1. In the second example, Nspecies = 2, so 3 +additional coeffs are specified (for species 2). + +:line + +[Example scripts] + +There are example scripts for using all these pair styles in +examples/USER/meso. The example for an eDPD simulation models heat +conduction with source terms analog of periodic Poiseuille flow +problem. The setup follows Fig.12 in "(Li2014_JCP)"_#Li2014_JCP. The +output of the short eDPD simulation (about 2 minutes on a single core) +gives a temperature and density profiles as + +:c,image(JPG/examples_edpd.jpg) + +The example for a mDPD simulation models the oscillations of a liquid +droplet started from a liquid film. The mDPD parameters are adopted +from "(Li2013_POF)"_#Li2013_POF. The short mDPD run (about 2 minutes +on a single core) generates a particle trajectory which can +be visualized as follows. + +:c,image(JPG/examples_mdpd_first.jpg,JPG/examples_mdpd.gif) +:c,image(JPG/examples_mdpd_last.jpg) + +The first image is the initial state of the simulation. If you +click it a GIF movie should play in your browser. The second image +is the final state of the simulation. + +The example for a tDPD simulation computes the effective diffusion +coefficient of a tDPD system using a method analogous to the periodic +Poiseuille flow. The tDPD system is specified with two chemical +species, and the setup follows Fig.1 in +"(Li2015_JCP)"_#Li2015_JCP. The output of the short tDPD simulation +(about one and a half minutes on a single core) gives the +concentration profiles of the two chemical species as + +:c,image(JPG/examples_tdpd.jpg) + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +The styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} do not support +mixing. Thus, coefficients for all I,J pairs must be specified explicitly. + +The styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} do not support +the "pair_modify"_pair_modify.html shift, table, and tail options. + +The styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} do not write +information to "binary restart files"_restart.html. Thus, you need +to re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. + +[Restrictions:] + +The pair styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} are part of +the USER-MESO package. It is only enabled if LAMMPS was built with +that package. See the "Making LAMMPS"_Section_start.html#start_3 +section for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html, "fix mvv/dpd"_fix_mvv_dpd.html, +"fix mvv/edpd"_fix_mvv_dpd.html, "fix mvv/tdpd"_fix_mvv_dpd.html, +"fix edpd/source"_fix_dpd_source.html, "fix tdpd/source"_fix_dpd_source.html, +"compute edpd/temp/atom"_compute_edpd_temp_atom.html, +"compute tdpd/cc/atom"_compute_tdpd_cc_atom.html + +[Default:] none + +:line + +:link(Li2014_JCP) +[(Li2014_JCP)] Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys, +265: 113-127 (2014). DOI: 10.1016/j.jcp.2014.02.003. + +:link(Li2015_CC) +[(Li2015_CC)] Li, Tang, Li, Karniadakis, Chem Commun, 51: 11038-11040 +(2015). DOI: 10.1039/C5CC01684C. + +:link(Li2013_POF) +[(Li2013_POF)] Li, Hu, Wang, Ma, Zhou, Phys Fluids, 25: 072103 (2013). +DOI: 10.1063/1.4812366. + +:link(Li2015_JCP) +[(Li2015_JCP)] Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, +143: 014101 (2015). DOI: 10.1063/1.4923254. diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index a8aca53693..747c3e752d 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -14,7 +14,7 @@ read_data file keyword args ... :pre file = name of data file to read in :ulb,l zero or more keyword/arg pairs may be appended :l -keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {extra/bond/per/atom} or {extra/angle/per/atom} or {extra/dihedral/per/atom} or {extra/improper/per/atom} or {group} or {nocoeff} or {fix} :l +keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {group} or {nocoeff} or {fix} :l {add} arg = {append} or {Nstart} or {merge} append = add new atoms with IDs appended to current IDs Nstart = add new atoms with IDs starting with Nstart @@ -32,11 +32,6 @@ keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/type {extra/angle/types} arg = # of extra angle types {extra/dihedral/types} arg = # of extra dihedral types {extra/improper/types} arg = # of extra improper types - {extra/bond/per/atom} arg = leave space for this many new bonds per atom - {extra/angle/per/atom} arg = leave space for this many new angles per atom - {extra/dihedral/per/atom} arg = leave space for this many new dihedrals per atom - {extra/improper/per/atom} arg = leave space for this many new impropers per atom - {extra/special/per/atom} arg = leave space for extra 1-2,1-3,1-4 interactions per atom {group} args = groupID groupID = add atoms in data file to this group {nocoeff} = ignore force field parameters @@ -62,7 +57,7 @@ simulation. The file can be ASCII text or a gzipped text file atom coordinates; see the "read_restart"_read_restart.html and "create_atoms"_create_atoms.html commands for alternative methods. Also see the explanation of the "-restart command-line -switch"_Section_start.html#start_6 which can convert a restart file to +switch"_Section_start.html#start_7 which can convert a restart file to a data file. This command can be used multiple times to add new atoms and their @@ -269,11 +264,11 @@ is different than the default. {angle types} = # of angle types in system {dihedral types} = # of dihedral types in system {improper types} = # of improper types in system -{extra bond per atom} = leave space for this many new bonds per atom (deprecated, use extra/bond/per/atom keyword) -{extra angle per atom} = leave space for this many new angles per atom (deprecated, use extra/angle/per/atom keyword) -{extra dihedral per atom} = leave space for this many new dihedrals per atom (deprecated, use extra/dihedral/per/atom keyword) -{extra improper per atom} = leave space for this many new impropers per atom (deprecated, use extra/improper/per/atom keyword) -{extra special per atom} = leave space for this many new special bonds per atom (deprecated, use extra/special/per/atom keyword) +{extra bond per atom} = leave space for this many new bonds per atom +{extra angle per atom} = leave space for this many new angles per atom +{extra dihedral per atom} = leave space for this many new dihedrals per atom +{extra improper per atom} = leave space for this many new impropers per atom +{extra special per atom} = leave space for this many new special bonds per atom {ellipsoids} = # of ellipsoids in system {lines} = # of line segments in system {triangles} = # of triangles in system @@ -372,32 +367,25 @@ read_data command will generate an error in this case. The "extra bond per atom" setting (angle, dihedral, improper) is only needed if new bonds (angles, dihedrals, impropers) will be added to the system when a simulation runs, e.g. by using the "fix -bond/create"_fix_bond_create.html command. Using this header flag -is deprecated; please use the {extra/bond/per/atom} keyword (and -correspondingly for angles, dihedrals and impropers) in the -read_data command instead. Either will pre-allocate space in LAMMPS - data structures for storing the new bonds (angles, +bond/create"_fix_bond_create.html command. This will pre-allocate +space in LAMMPS data structures for storing the new bonds (angles, dihedrals, impropers). The "extra special per atom" setting is typically only needed if new bonds/angles/etc will be added to the system, e.g. by using the "fix bond/create"_fix_bond_create.html command. Or if entire new molecules -will be added to the system, e.g. by using the -"fix deposit"_fix_deposit.html or "fix pour"_fix_pour.html commands, -which will have more special 1-2,1-3,1-4 neighbors than any other -molecules defined in the data file. Using this header flag is -deprecated; please use the {extra/special/per/atom} keyword instead. -Using this setting will pre-allocate space in the LAMMPS data -structures for storing these neighbors. See the +will be added to the system, e.g. by using the "fix +deposit"_fix_deposit.html or "fix pour"_fix_pour.html commands, which +will have more special 1-2,1-3,1-4 neighbors than any other molecules +defined in the data file. Using this setting will pre-allocate space +in the LAMMPS data structures for storing these neighbors. See the "special_bonds"_special_bonds.html and "molecule"_molecule.html doc pages for more discussion of 1-2,1-3,1-4 neighbors. -NOTE: All of the "extra" settings are only applied in the first data -file read and when no simulation box has yet been created; as soon as -the simulation box is created (and read_data implies that), these -settings are {locked} and cannot be changed anymore. Please see the -description of the {add} keyword above for reading multiple data files. -If they appear in later data files, they are ignored. +NOTE: All of the "extra" settings are only used if they appear in the +first data file read; see the description of the {add} keyword above +for reading multiple data files. If they appear in later data files, +they are ignored. The "ellipsoids" and "lines" and "triangles" and "bodies" settings are only used with "atom_style ellipsoid or line or tri or @@ -547,6 +535,9 @@ bond: atom-ID molecule-ID atom-type x y z charge: atom-ID atom-type q x y z dipole: atom-ID atom-type q x y z mux muy muz dpd: atom-ID atom-type theta x y z +edpd: atom-ID atom-type edpd_temp edpd_cv x y z +mdpd: atom-ID atom-type x y z +tdpd: atom-ID atom-type x y z cc1 cc2 ... ccNspecies electron: atom-ID atom-type q spin eradius x y z ellipsoid: atom-ID atom-type ellipsoidflag density x y z full: atom-ID molecule-ID atom-type q x y z @@ -566,12 +557,15 @@ The per-atom values have these meanings and units, listed alphabetically: atom-ID = integer ID of atom atom-type = type of atom (1-Ntype) bodyflag = 1 for body particles, 0 for point particles +cc = chemical concentration for tDPD particles for each species (mole/volume units) contact-radius = ??? (distance units) cs_re,cs_im = real/imaginary parts of wavepacket coefficients cv = heat capacity (need units) for SPH particles density = density of particle (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle) diameter = diameter of spherical atom (distance units) e = energy (need units) for SPH particles +edpd_temp = temperature for eDPD particles (temperature units) +edpd_cv = volumetric heat capacity for eDPD particles (energy/temperature/volume units) ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles eradius = electron radius (or fixed-core radius) etag = integer ID of electron that each wavepacket belongs to diff --git a/doc/src/set.txt b/doc/src/set.txt index 14460c9741..4757d1c575 100644 --- a/doc/src/set.txt +++ b/doc/src/set.txt @@ -24,7 +24,7 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \ {bond} or {angle} or {dihedral} or {improper} or \ {meso/e} or {meso/cv} or {meso/rho} or \ {smd/contact/radius} or {smd/mass/density} or {dpd/theta} or \ - {i_name} or {d_name} :l + {edpd/temp} or {edpd/cv} or {cc} or {i_name} or {d_name} :l {type} value = atom type value can be an atom-style variable (see below) {type/fraction} values = type fraction seed @@ -98,6 +98,13 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \ {dpd/theta} value = internal temperature of DPD particles (temperature units) value can be an atom-style variable (see below) value can be NULL which sets internal temp of each particle to KE temp + {edpd/temp} value = temperature of eDPD particles (temperature units) + value can be an atom-style variable (see below) + {edpd/cv} value = volumetric heat capacity of eDPD particles (energy/temperature/volume units) + value can be an atom-style variable (see below) + {cc} values = index cc + index = index of a chemical species (1 to Nspecies) + cc = chemical concentration of tDPD particles for a species (mole/volume units) {i_name} value = value for custom integer vector with name {d_name} value = value for custom floating-point vector with name :pre :ule @@ -418,6 +425,19 @@ value >= 0.0, the internal temperature is set to that value. If it is < 0.0, the computation of Tkin is performed and the internal temperature is set to that value. +Keywords {edpd/temp} and {edpd/cv} set the temperature and volumetric +heat capacity of an eDPD particle as defined by the USER-MESO package. +Currently, only "atom_style edpd"_atom_style.html defines particles +with these attributes. The values for the temperature and heat +capacity must be positive. + +Keyword {cc} sets the chemical concentration of a tDPD particle for a +specified species as defined by the USER-MESO package. Currently, only +"atom_style tdpd"_atom_style.html defines particles with this +attribute. An integer for "index" selects a chemical species (1 to +Nspecies) where Nspecies is set by the atom_style command. The value +for the chemical concentration must be >= 0.0. + Keywords {i_name} and {d_name} refer to custom integer and floating-point properties that have been added to each atom via the "fix property/atom"_fix_property_atom.html command. When that command diff --git a/examples/USER/meso/README b/examples/USER/meso/README new file mode 100644 index 0000000000..4accc7ba01 --- /dev/null +++ b/examples/USER/meso/README @@ -0,0 +1,40 @@ +This directory contains input scripts for performing +simulations with these models: + +eDPD - energy-conserving dissipative particle dynamics +mDPD - many-body dissipative particle dynamics +tDPD - transport dissipative particle dynamics + +1) eDPD: The input script in.mdpd is an example simulation of +measuring the thermal conductivity by heat conduction analog of +periodic Poiseuille flow. The initial eDPD system is randomly filled +by many eDPD particles, and a set command "edpd/temp" gives the +initial temperature and a set command "edpd/cv" gives the heat +capacity of eDPD particles. A non-contact heat source/sink term is +applied by a fix command "edpd/source". A compute command +"edpd/temp/atom" obtain the temperature on each eDPD particle. The +simulation will generate a file named "temp.profile" showing the +temperature profile. For details please see online LAMMPS +documentation and Fig.12 in the paper Z. Li, et al. J Comput Phys, +2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 + +2) mDPD: The input script "in.mdpd" is an example simulation of +oscillations of a free liquid droplet. The initial configuration is a +liquid film whose particles are in a fcc lattice created by the +command "create atoms". Then the liquid film has a tendency to form a +spherical droplet under the effect of surface tension. For details +please see online LAMMPS documentation and the paper Z. Li, et +al. Phys Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 + +3) tDPD: The input script in.tdpd is an example simulation of +computing the effective diffusion coefficient of a tDPD system using a +method analogous to the periodic Poiseuille flow. Command "atom_style +tdpd 2" specifies the tDPD system with two chemical species. The +initial tDPD system is randomly filled by many tDPD particles, and a +set "cc" command gives initial concentration for each chemical +species. Fix commands "tdpd/source" add source terms and compute +commands "tdpd/cc/atom" obtain the chemical concentration on each tDPD +particle. The simulation will generate a file named "cc.profile" +showing the concentration profiles of the two chemical species. For +details please see online LAMMPS documentation and Fig.1 in the paper +Z. Li, et al. J Chem Phys, 2015, 143: 014101. DOI: 10.1063/1.4923254 diff --git a/examples/USER/meso/edpd/in.edpd b/examples/USER/meso/edpd/in.edpd new file mode 100644 index 0000000000..316099bce3 --- /dev/null +++ b/examples/USER/meso/edpd/in.edpd @@ -0,0 +1,54 @@ +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +create_atoms 1 random 16000 276438 NULL +mass 1 1.0 +set atom * edpd/temp 1.0 +set atom * edpd/cv 1.0E5 + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 & + power 10.54 -3.66 3.44 -4.10 & + kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 + +timestep 0.01 +run 500 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 diff --git a/examples/USER/meso/edpd/log.16Aug17.edpd.g++.1 b/examples/USER/meso/edpd/log.16Aug17.edpd.g++.1 new file mode 100644 index 0000000000..af975f877c --- /dev/null +++ b/examples/USER/meso/edpd/log.16Aug17.edpd.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (11 Aug 2017) +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms +mass 1 1.0 +set atom * edpd/temp 1.0 + 16000 settings made for edpd/temp +set atom * edpd/cv 1.0E5 + 16000 settings made for edpd/cv + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 + +timestep 0.01 +run 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair edpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.64 | 11.64 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 48.948932 0 50.448838 201.73366 + 100 1.0069712 43.754293 0 45.264656 199.5369 + 200 0.98667561 43.716052 0 45.195973 196.72854 + 300 1.0036944 43.706299 0 45.211746 195.35714 + 400 1.0024228 43.697014 0 45.200554 197.0062 + 500 0.99968161 43.687445 0 45.186873 193.80596 +Loop time of 80.7995 on 1 procs for 500 steps with 16000 atoms + +Performance: 5346.567 tau/day, 6.188 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 75.106 | 75.106 | 75.106 | 0.0 | 92.95 +Neigh | 4.9836 | 4.9836 | 4.9836 | 0.0 | 6.17 +Comm | 0.31199 | 0.31199 | 0.31199 | 0.0 | 0.39 +Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 +Modify | 0.29985 | 0.29985 | 0.29985 | 0.0 | 0.37 +Other | | 0.09751 | | | 0.12 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14091 ave 14091 max 14091 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749111 ave 749111 max 749111 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749111 +Ave neighs/atom = 46.8194 +Neighbor list builds = 181 +Dangerous builds = 0 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 +Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.99968161 43.687397 0 45.186825 196.38426 + 100 1.0041443 43.668196 0 45.174318 195.38066 + 200 0.99628392 43.666173 0 45.160505 197.84675 + 300 1.0029116 43.66224 0 45.166513 199.67414 + 400 0.99922193 43.64406 0 45.142799 196.94404 + 500 0.99355431 43.623266 0 45.113505 195.94136 +Loop time of 80.7742 on 1 procs for 500 steps with 16000 atoms + +Performance: 5348.242 tau/day, 6.190 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 75.073 | 75.073 | 75.073 | 0.0 | 92.94 +Neigh | 4.8786 | 4.8786 | 4.8786 | 0.0 | 6.04 +Comm | 0.31086 | 0.31086 | 0.31086 | 0.0 | 0.38 +Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 +Modify | 0.4139 | 0.4139 | 0.4139 | 0.0 | 0.51 +Other | | 0.09731 | | | 0.12 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14091 ave 14091 max 14091 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749667 ave 749667 max 749667 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749667 +Ave neighs/atom = 46.8542 +Neighbor list builds = 178 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:02:41 diff --git a/examples/USER/meso/edpd/log.16Aug17.edpd.g++.4 b/examples/USER/meso/edpd/log.16Aug17.edpd.g++.4 new file mode 100644 index 0000000000..21206d38c6 --- /dev/null +++ b/examples/USER/meso/edpd/log.16Aug17.edpd.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (11 Aug 2017) +######################################################################## +### Heat conduction analog of periodic Poiseuille flow problem ### +### using energy-conserving DPD (eDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### mDPD system setup follows Fig.12 in the publication: ### +### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ### +### "Energy-conserving dissipative particle dynamics with ### +### temperature-dependent properties". J. Comput. Phys., ### +### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style edpd + +region edpd block -10 10 -10 10 -5 5 units box +create_box 1 edpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms +mass 1 1.0 +set atom * edpd/temp 1.0 + 16000 settings made for edpd/temp +set atom * edpd/cv 1.0E5 + 16000 settings made for edpd/cv + +pair_style edpd 1.58 9872598 +#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/edpd 0.5 +fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 + +timestep 0.01 +run 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair edpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.979 | 4.985 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 48.948932 0 50.448838 199.51547 + 100 1.0106415 43.744371 0 45.260239 196.39598 + 200 1.0053215 43.714413 0 45.222301 195.35298 + 300 0.99886399 43.713356 0 45.211559 196.74821 + 400 1.0035264 43.699086 0 45.204282 195.47446 + 500 1.0025285 43.698051 0 45.20175 197.27042 +Loop time of 21.165 on 4 procs for 500 steps with 16000 atoms + +Performance: 20411.046 tau/day, 23.624 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.713 | 19.101 | 19.41 | 6.0 | 90.25 +Neigh | 1.2687 | 1.2925 | 1.3177 | 1.5 | 6.11 +Comm | 0.33013 | 0.66337 | 1.0747 | 34.3 | 3.13 +Output | 0.00023484 | 0.00028092 | 0.00036526 | 0.0 | 0.00 +Modify | 0.073931 | 0.075277 | 0.076306 | 0.3 | 0.36 +Other | | 0.03227 | | | 0.15 + +Nlocal: 4000 ave 4067 max 3930 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 5997.5 ave 6052 max 5943 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 187388 ave 193157 max 181221 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 749552 +Ave neighs/atom = 46.847 +Neighbor list builds = 181 +Dangerous builds = 0 +reset_timestep 0 + +compute temp all edpd/temp/atom +compute ccT all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile + +run 500 +Per MPI rank memory allocation (min/avg/max) = 5.221 | 5.23 | 5.236 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.0025285 43.69801 0 45.201708 194.00452 + 100 0.9885969 43.679927 0 45.16273 196.28442 + 200 1.0028463 43.663067 0 45.167242 198.25592 + 300 1.0027516 43.648817 0 45.152851 198.82226 + 400 0.99695312 43.641469 0 45.136805 197.97499 + 500 0.98202292 43.627163 0 45.100105 199.16319 +Loop time of 21.576 on 4 procs for 500 steps with 16000 atoms + +Performance: 20022.203 tau/day, 23.174 timesteps/s +99.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.438 | 19.121 | 19.812 | 14.1 | 88.62 +Neigh | 1.2568 | 1.2885 | 1.325 | 2.5 | 5.97 +Comm | 0.29482 | 1.0219 | 1.7352 | 63.9 | 4.74 +Output | 0.00027728 | 0.00029719 | 0.0003531 | 0.0 | 0.00 +Modify | 0.11153 | 0.11265 | 0.1135 | 0.2 | 0.52 +Other | | 0.03194 | | | 0.15 + +Nlocal: 4000 ave 4092 max 3899 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 5974 ave 6019 max 5915 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 187414 ave 196149 max 178418 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 749658 +Ave neighs/atom = 46.8536 +Neighbor list builds = 181 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:42 diff --git a/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.1 b/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.1 new file mode 100644 index 0000000000..469b550258 --- /dev/null +++ b/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.1 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group density/number +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_temp density/number +500 20 16000 + 1 -9.5 801.636 0.986368 4.00818 + 2 -8.5 809.788 0.966281 4.04894 + 3 -7.5 819.754 0.952764 4.09877 + 4 -6.5 820.364 0.944592 4.10182 + 5 -5.5 826.146 0.940968 4.13073 + 6 -4.5 819.52 0.941415 4.0976 + 7 -3.5 815.182 0.945887 4.07591 + 8 -2.5 817.168 0.95487 4.08584 + 9 -1.5 817.282 0.969225 4.08641 + 10 -0.5 804.204 0.989552 4.02102 + 11 0.5 793.266 1.01015 3.96633 + 12 1.5 789.056 1.0308 3.94528 + 13 2.5 784.344 1.04568 3.92172 + 14 3.5 780.592 1.05508 3.90296 + 15 4.5 772.218 1.05968 3.86109 + 16 5.5 776.968 1.06003 3.88484 + 17 6.5 780.858 1.05612 3.90429 + 18 7.5 786.174 1.04752 3.93087 + 19 8.5 788.922 1.03347 3.94461 + 20 9.5 796.558 1.01278 3.98279 diff --git a/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.4 b/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.4 new file mode 100644 index 0000000000..1c50a9b6e5 --- /dev/null +++ b/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.4 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group density/number +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_temp density/number +500 20 16000 + 1 -9.5 801.642 0.986089 4.00821 + 2 -8.5 819.168 0.966072 4.09584 + 3 -7.5 817.382 0.952718 4.08691 + 4 -6.5 818 0.944633 4.09 + 5 -5.5 817.806 0.941105 4.08903 + 6 -4.5 826.11 0.941499 4.13055 + 7 -3.5 821.946 0.945922 4.10973 + 8 -2.5 816.202 0.954889 4.08101 + 9 -1.5 813.202 0.969281 4.06601 + 10 -0.5 798.904 0.989463 3.99452 + 11 0.5 798.056 1.01005 3.99028 + 12 1.5 793.114 1.03073 3.96557 + 13 2.5 782.812 1.04569 3.91406 + 14 3.5 775.69 1.05498 3.87845 + 15 4.5 778.094 1.05965 3.89047 + 16 5.5 778.856 1.06002 3.89428 + 17 6.5 780.51 1.05621 3.90255 + 18 7.5 780.518 1.04782 3.90259 + 19 8.5 789.698 1.03348 3.94849 + 20 9.5 792.29 1.01261 3.96145 diff --git a/examples/USER/meso/mdpd/in.mdpd b/examples/USER/meso/mdpd/in.mdpd new file mode 100644 index 0000000000..201b4a340e --- /dev/null +++ b/examples/USER/meso/mdpd/in.mdpd @@ -0,0 +1,52 @@ +######################################################################## +#### 3D droplet oscilation using many-body DPD simulation ### +#### ### +#### Created : Zhen Li (zhen_li@brown.edu) ### +#### Division of Applied Mathematics, Brown University. ### +#### ### +#### mDPD parameters follow the choice of the publication: ### +#### Z. Li et al. "Three dimensional flow structures in a moving ### +#### droplet on substrate: a dissipative particle dynamics study" ### +#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.3 bin +neigh_modify every 1 delay 0 check yes + +atom_style mdpd + +region mdpd block -25 25 -10 10 -10 10 units box +create_box 1 mdpd + +lattice fcc 6 +region film block -20 20 -7.5 7.5 -2.0 2.0 units box +create_atoms 1 region film + +pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598 +pair_coeff 1 1 mdpd/rhosum 0.75 +pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75 +mass 1 1.0 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 38497 loop local dist gaussian + +fix mvv all mvv/dpd + +#dump mydump all atom 100 atom.lammpstrj + +#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 & +# view 90 90 box no 0 size 600 200 +#dump_modify jpg pad 4 + +#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 & +# view 90 90 box no 0 size 600 200 +#dump_modify avi pad 4 + +timestep 0.01 +run 4000 diff --git a/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.1 b/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.1 new file mode 100644 index 0000000000..c3c14da559 --- /dev/null +++ b/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.1 @@ -0,0 +1,147 @@ +LAMMPS (11 Aug 2017) +######################################################################## +#### 3D droplet oscilation using many-body DPD simulation ### +#### ### +#### Created : Zhen Li (zhen_li@brown.edu) ### +#### Division of Applied Mathematics, Brown University. ### +#### ### +#### mDPD parameters follow the choice of the publication: ### +#### Z. Li et al. "Three dimensional flow structures in a moving ### +#### droplet on substrate: a dissipative particle dynamics study" ### +#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.3 bin +neigh_modify every 1 delay 0 check yes + +atom_style mdpd + +region mdpd block -25 25 -10 10 -10 10 units box +create_box 1 mdpd +Created orthogonal box = (-25 -10 -10) to (25 10 10) + 1 by 1 by 1 MPI processor grid + +lattice fcc 6 +Lattice spacing in x,y,z = 0.87358 0.87358 0.87358 +region film block -20 20 -7.5 7.5 -2.0 2.0 units box +create_atoms 1 region film +Created 14333 atoms + +pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598 +pair_coeff 1 1 mdpd/rhosum 0.75 +pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75 +mass 1 1.0 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 38497 loop local dist gaussian + +fix mvv all mvv/dpd + +dump mydump all atom 100 atom.lammpstrj + +#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200 +#dump_modify jpg pad 4 + +#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200 +#dump_modify avi pad 4 + +timestep 0.01 +run 4000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 1.3 + binsize = 0.65, bins = 77 31 31 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair mdpd/rhosum, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair mdpd, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.931 | 9.931 | 9.931 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -13.346542 0 -11.846647 -6.8495478 + 100 1.0321029 -7.2846779 0 -5.7366316 -0.77640205 + 200 1.042287 -6.9534532 0 -5.3901317 -0.27750815 + 300 1.0583027 -6.8483105 0 -5.2609672 -0.30347708 + 400 1.0493719 -6.8648608 0 -5.2909127 -0.15312495 + 500 1.0723786 -6.8341085 0 -5.2256528 0.017227511 + 600 1.0545695 -6.8152957 0 -5.2335517 -0.024362439 + 700 1.0507193 -6.8076033 0 -5.2316344 -0.07101536 + 800 1.0531856 -6.9378568 0 -5.3581886 -0.053943939 + 900 1.0442995 -6.8501126 0 -5.2837726 -0.13347942 + 1000 1.0335049 -6.8883554 0 -5.3382062 -0.18420426 + 1100 1.0287276 -6.8298226 0 -5.2868389 -0.12081558 + 1200 1.0322527 -6.9462828 0 -5.3980117 -0.18047625 + 1300 1.0599443 -6.9449975 0 -5.355192 -0.011763589 + 1400 1.0560932 -6.845479 0 -5.2614498 0.032130055 + 1500 1.0432786 -6.9035877 0 -5.338779 -0.10268662 + 1600 1.064183 -6.9116836 0 -5.3155205 -0.060722129 + 1700 1.0586249 -6.8768278 0 -5.2890013 0.037005566 + 1800 1.0576064 -7.0060193 0 -5.4197204 -0.036211254 + 1900 1.0595141 -6.838741 0 -5.2495807 -0.12395681 + 2000 1.0650509 -6.897976 0 -5.3005111 0.003594807 + 2100 1.0768273 -6.8874245 0 -5.2722962 0.033283489 + 2200 1.0511606 -6.9823162 0 -5.4056854 0.015008427 + 2300 1.0461138 -6.8820601 0 -5.3129988 0.064646933 + 2400 1.0485369 -6.9437148 0 -5.3710191 -0.16534939 + 2500 1.0507221 -6.9394786 0 -5.3635054 -0.098289859 + 2600 1.0518352 -6.8947578 0 -5.3171152 -0.011666785 + 2700 1.0402369 -6.9273377 0 -5.3670913 0.035267073 + 2800 1.0426109 -6.912024 0 -5.3482168 0.049597305 + 2900 1.0358928 -6.9574778 0 -5.4037471 -0.063216561 + 3000 1.0351023 -6.9844192 0 -5.4318742 -0.10323465 + 3100 1.0255005 -6.9382486 0 -5.4001052 -0.073954735 + 3200 1.0150616 -6.9843183 0 -5.4618321 -0.095136405 + 3300 1.0118112 -6.9522082 0 -5.4345973 -0.12686179 + 3400 1.0071522 -6.970158 0 -5.4595351 -0.012487475 + 3500 1.0041758 -6.9773019 0 -5.4711433 -0.098027653 + 3600 1.0189298 -6.9393039 0 -5.4110158 0.061631719 + 3700 1.012442 -6.9341423 0 -5.4155852 0.10442772 + 3800 1.0021246 -6.9594374 0 -5.4563553 -0.081535223 + 3900 1.0165002 -6.9045321 0 -5.3798882 -0.0088283303 + 4000 1.0077099 -6.9145511 0 -5.4030918 0.048349691 +Loop time of 135.409 on 1 procs for 4000 steps with 14333 atoms + +Performance: 25522.736 tau/day, 29.540 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 93.074 | 93.074 | 93.074 | 0.0 | 68.74 +Neigh | 40.192 | 40.192 | 40.192 | 0.0 | 29.68 +Comm | 0.19625 | 0.19625 | 0.19625 | 0.0 | 0.14 +Output | 0.41756 | 0.41756 | 0.41756 | 0.0 | 0.31 +Modify | 1.0706 | 1.0706 | 1.0706 | 0.0 | 0.79 +Other | | 0.4581 | | | 0.34 + +Nlocal: 14333 ave 14333 max 14333 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11 ave 11 max 11 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 401803 ave 401803 max 401803 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 803606 ave 803606 max 803606 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 803606 +Ave neighs/atom = 56.0668 +Neighbor list builds = 1050 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:02:15 diff --git a/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.4 b/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.4 new file mode 100644 index 0000000000..ec3d8fbddc --- /dev/null +++ b/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.4 @@ -0,0 +1,147 @@ +LAMMPS (11 Aug 2017) +######################################################################## +#### 3D droplet oscilation using many-body DPD simulation ### +#### ### +#### Created : Zhen Li (zhen_li@brown.edu) ### +#### Division of Applied Mathematics, Brown University. ### +#### ### +#### mDPD parameters follow the choice of the publication: ### +#### Z. Li et al. "Three dimensional flow structures in a moving ### +#### droplet on substrate: a dissipative particle dynamics study" ### +#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.3 bin +neigh_modify every 1 delay 0 check yes + +atom_style mdpd + +region mdpd block -25 25 -10 10 -10 10 units box +create_box 1 mdpd +Created orthogonal box = (-25 -10 -10) to (25 10 10) + 4 by 1 by 1 MPI processor grid + +lattice fcc 6 +Lattice spacing in x,y,z = 0.87358 0.87358 0.87358 +region film block -20 20 -7.5 7.5 -2.0 2.0 units box +create_atoms 1 region film +Created 14333 atoms + +pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598 +pair_coeff 1 1 mdpd/rhosum 0.75 +pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75 +mass 1 1.0 + +compute mythermo all temp +thermo 100 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 38497 loop local dist gaussian + +fix mvv all mvv/dpd + +dump mydump all atom 100 atom.lammpstrj + +#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200 +#dump_modify jpg pad 4 + +#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200 +#dump_modify avi pad 4 + +timestep 0.01 +run 4000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 1.3 + binsize = 0.65, bins = 77 31 31 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair mdpd/rhosum, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair mdpd, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 6.265 | 6.655 | 7.045 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -13.346542 0 -11.846647 -6.9757225 + 100 1.0406108 -7.2500697 0 -5.6892624 -0.80306477 + 200 1.0535506 -6.9452928 0 -5.3650772 -0.39911584 + 300 1.0644295 -6.8599907 0 -5.2634577 -0.2997968 + 400 1.0780123 -6.9471342 0 -5.3302286 -0.06274869 + 500 1.0672153 -6.8269984 0 -5.2262872 0.021251762 + 600 1.0634304 -6.8366569 0 -5.2416226 -0.021863333 + 700 1.0544807 -6.8272074 0 -5.2455967 -0.0064688066 + 800 1.0556172 -6.8859788 0 -5.3026634 0.023983333 + 900 1.0436201 -6.9246523 0 -5.3593313 -0.12409618 + 1000 1.0617016 -6.8632331 0 -5.2707919 -0.1145505 + 1100 1.0323831 -6.951554 0 -5.4030874 -0.030031884 + 1200 1.0407785 -6.931048 0 -5.3699892 -0.018362136 + 1300 1.0380953 -6.8785296 0 -5.3214953 -0.099308737 + 1400 1.0418898 -6.8998 0 -5.3370743 -0.14199421 + 1500 1.0487254 -6.9671212 0 -5.3941429 -0.12132644 + 1600 1.0561042 -6.8948881 0 -5.3108424 -0.09627292 + 1700 1.0524479 -6.9531441 0 -5.3745823 -0.11959782 + 1800 1.0541197 -6.9219819 0 -5.3409126 0.032964029 + 1900 1.0531221 -6.8805815 0 -5.3010085 0.030124685 + 2000 1.0531819 -6.8612868 0 -5.2816242 -0.076876781 + 2100 1.0757791 -6.919875 0 -5.3063189 -0.04060439 + 2200 1.069423 -6.9005754 0 -5.2965527 0.015347467 + 2300 1.0403109 -6.9015402 0 -5.3411827 0.0034687897 + 2400 1.0547448 -6.9325539 0 -5.3505471 -0.021202325 + 2500 1.0404195 -6.8494675 0 -5.2889472 0.086947847 + 2600 1.0499828 -6.9861392 0 -5.4112749 -0.018079308 + 2700 1.0294278 -6.8525151 0 -5.3084811 0.16911472 + 2800 1.0220652 -6.8993978 0 -5.366407 0.064820531 + 2900 1.0347904 -6.9322703 0 -5.3801929 -0.11384964 + 3000 1.0391372 -6.9519088 0 -5.3933117 0.003050577 + 3100 1.0335828 -7.0090074 0 -5.4587413 -0.17366664 + 3200 1.0211896 -6.9421289 0 -5.4104513 0.025299853 + 3300 1.0019232 -6.9426488 0 -5.4398688 -0.098334724 + 3400 1.0203541 -6.9310981 0 -5.4006737 -0.0015544982 + 3500 1.0076794 -6.9519932 0 -5.4405796 -0.056956902 + 3600 1.0086525 -6.9620979 0 -5.4492247 0.020014884 + 3700 1.0046112 -7.0011625 0 -5.4943508 -0.083936527 + 3800 1.0096867 -6.9470382 0 -5.4326138 -0.089521759 + 3900 1.0074482 -6.9959414 0 -5.4848745 -0.11873698 + 4000 1.01222 -6.9535694 0 -5.4353454 0.042191466 +Loop time of 63.0327 on 4 procs for 4000 steps with 14333 atoms + +Performance: 54828.695 tau/day, 63.459 timesteps/s +98.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.591 | 29.795 | 42.814 | 236.6 | 47.27 +Neigh | 2.0347 | 10.239 | 18.555 | 255.6 | 16.24 +Comm | 0.70099 | 6.0601 | 11.386 | 207.4 | 9.61 +Output | 0.20713 | 0.40902 | 0.61087 | 31.5 | 0.65 +Modify | 0.058089 | 0.27033 | 0.4851 | 40.7 | 0.43 +Other | | 16.26 | | | 25.79 + +Nlocal: 3583.25 ave 7207 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1055.75 ave 2131 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 100549 ave 202192 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 201098 ave 404372 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 804390 +Ave neighs/atom = 56.1215 +Neighbor list builds = 1049 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:03 diff --git a/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.1 b/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.1 new file mode 100644 index 0000000000..a872600504 --- /dev/null +++ b/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.1 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group c_cc2 +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_cc1 c_cc2 +100 20 16000 + 1 -9.5 797.17 0.986661 1.0077 + 2 -8.5 802.61 0.967974 1.02003 + 3 -7.5 795.46 0.957045 1.02873 + 4 -6.5 806.46 0.951271 1.03428 + 5 -5.5 802.34 0.94898 1.03692 + 6 -4.5 799.84 0.949378 1.03673 + 7 -3.5 798.4 0.952505 1.03374 + 8 -2.5 800.36 0.959322 1.02778 + 9 -1.5 797.65 0.971516 1.01867 + 10 -0.5 808.88 0.990644 1.00626 + 11 0.5 786.29 1.00924 0.993828 + 12 1.5 807.16 1.02831 0.981436 + 13 2.5 797.54 1.04071 0.972184 + 14 3.5 799.67 1.04749 0.966258 + 15 4.5 799.61 1.05063 0.963256 + 16 5.5 806.11 1.05105 0.963052 + 17 6.5 803.67 1.04877 0.965688 + 18 7.5 797.39 1.04305 0.971187 + 19 8.5 801.85 1.03208 0.97993 + 20 9.5 791.54 1.01351 0.992209 diff --git a/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.4 b/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.4 new file mode 100644 index 0000000000..de34ef26c3 --- /dev/null +++ b/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.4 @@ -0,0 +1,24 @@ +# Chunk-averaged data for fix stat and group c_cc2 +# Timestep Number-of-chunks Total-count +# Chunk Coord1 Ncount c_cc1 c_cc2 +100 20 16000 + 1 -9.5 806.92 0.986675 1.00766 + 2 -8.5 798.01 0.96792 1.02003 + 3 -7.5 805.43 0.956909 1.02883 + 4 -6.5 800.54 0.951207 1.03432 + 5 -5.5 794.14 0.948967 1.03691 + 6 -4.5 799.75 0.949379 1.03672 + 7 -3.5 799.65 0.952492 1.03374 + 8 -2.5 799.94 0.959331 1.02778 + 9 -1.5 800.96 0.971664 1.01861 + 10 -0.5 803.97 0.99074 1.00622 + 11 0.5 800.66 1.00949 0.993673 + 12 1.5 779.22 1.02824 0.981461 + 13 2.5 809.13 1.04056 0.972274 + 14 3.5 805.23 1.04747 0.966272 + 15 4.5 795.95 1.05061 0.96327 + 16 5.5 796.4 1.05105 0.963035 + 17 6.5 806.1 1.04883 0.965621 + 18 7.5 806.41 1.04305 0.971224 + 19 8.5 792.2 1.03211 0.979955 + 20 9.5 799.39 1.01362 0.992156 diff --git a/examples/USER/meso/tdpd/in.tdpd b/examples/USER/meso/tdpd/in.tdpd new file mode 100644 index 0000000000..748a4f5077 --- /dev/null +++ b/examples/USER/meso/tdpd/in.tdpd @@ -0,0 +1,54 @@ +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +create_atoms 1 random 16000 276438 NULL +mass 1 1.0 +set atom * cc 1 1.0 +set atom * cc 2 1.0 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 +fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 +fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 + +timestep 0.01 +run 500 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 diff --git a/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.1 b/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.1 new file mode 100644 index 0000000000..21b618148c --- /dev/null +++ b/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.1 @@ -0,0 +1,146 @@ +LAMMPS (11 Aug 2017) +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms +mass 1 1.0 +set atom * cc 1 1.0 + 16000 settings made for cc index 1 +set atom * cc 2 1.0 + 16000 settings made for cc index 2 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 +fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 +fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 + +timestep 0.01 +run 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tdpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.3 | 11.3 | 11.3 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 48.948932 0 50.448838 202.19166 + 50 0.99837766 43.949877 0 45.447349 195.80936 + 100 0.99846831 43.756995 0 45.254604 198.22348 + 150 1.0026903 43.72408 0 45.228021 196.61676 + 200 1.0063144 43.722388 0 45.231765 194.17954 + 250 1.0032304 43.721864 0 45.226615 197.85829 + 300 0.9932656 43.703526 0 45.193331 196.57406 + 350 1.0002916 43.720498 0 45.220841 193.55346 + 400 0.99475486 43.722965 0 45.215004 196.81546 + 450 1.0011803 43.712447 0 45.214124 200.46118 + 500 1.0009006 43.708984 0 45.210241 197.38953 +Loop time of 96.0326 on 1 procs for 500 steps with 16000 atoms + +Performance: 4498.474 tau/day, 5.207 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 90.083 | 90.083 | 90.083 | 0.0 | 93.80 +Neigh | 5.049 | 5.049 | 5.049 | 0.0 | 5.26 +Comm | 0.34141 | 0.34141 | 0.34141 | 0.0 | 0.36 +Output | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.00 +Modify | 0.45991 | 0.45991 | 0.45991 | 0.0 | 0.48 +Other | | 0.09865 | | | 0.10 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14091 ave 14091 max 14091 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 749379 ave 749379 max 749379 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 749379 +Ave neighs/atom = 46.8362 +Neighbor list builds = 183 +Dangerous builds = 0 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 +Per MPI rank memory allocation (min/avg/max) = 11.8 | 11.8 | 11.8 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.0009006 43.708984 0 45.210241 199.3205 + 50 1.0007276 43.704844 0 45.205842 197.77053 + 100 1.0039032 43.714201 0 45.219961 197.31118 +Loop time of 19.0326 on 1 procs for 100 steps with 16000 atoms + +Performance: 4539.577 tau/day, 5.254 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.842 | 17.842 | 17.842 | 0.0 | 93.74 +Neigh | 0.98674 | 0.98674 | 0.98674 | 0.0 | 5.18 +Comm | 0.066013 | 0.066013 | 0.066013 | 0.0 | 0.35 +Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 +Modify | 0.11795 | 0.11795 | 0.11795 | 0.0 | 0.62 +Other | | 0.02012 | | | 0.11 + +Nlocal: 16000 ave 16000 max 16000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14126 ave 14126 max 14126 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 748927 ave 748927 max 748927 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 748927 +Ave neighs/atom = 46.8079 +Neighbor list builds = 37 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:55 diff --git a/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.4 b/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.4 new file mode 100644 index 0000000000..6cd99168f4 --- /dev/null +++ b/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.4 @@ -0,0 +1,146 @@ +LAMMPS (11 Aug 2017) +######################################################################## +### Pure diffusion with a reaction source term analog of a periodic ### +### Poiseuille flow problem using transport DPD (tDPD) simulation ### +### ### +### Created : Zhen Li (zhen_li@brown.edu) ### +### Division of Applied Mathematics, Brown University. ### +### ### +### tDPD system setup follows Fig.1 in the publication: ### +### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ### +### "Transport dissipative particle dynamics model for mesoscopic ### +### advection-diffusion-reaction problems. J. Chem. Phys., ### +### 2015, 143: 014101. DOI: 10.1063/1.4923254 ### +######################################################################## +units lj +dimension 3 +boundary p p p +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes + +atom_style tdpd 2 + +region tdpd block -10 10 -10 10 -5 5 units box +create_box 1 tdpd +Created orthogonal box = (-10 -10 -5) to (10 10 5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 random 16000 276438 NULL +Created 16000 atoms +mass 1 1.0 +set atom * cc 1 1.0 + 16000 settings made for cc index 1 +set atom * cc 2 1.0 + 16000 settings made for cc index 2 + +pair_style tdpd 1.0 1.58 9872598 +pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 + +compute mythermo all temp +thermo 50 +thermo_modify temp mythermo +thermo_modify flush yes + +velocity all create 1.0 432982 loop local dist gaussian + +fix mvv all mvv/tdpd 0.5 +fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01 +fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01 +fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01 +fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01 + +timestep 0.01 +run 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.78 + ghost atom cutoff = 1.78 + binsize = 0.89, bins = 23 23 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tdpd, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.814 | 4.823 | 4.829 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 48.948932 0 50.448838 199.65978 + 50 1.0153476 43.948796 0 45.471722 198.3346 + 100 1.0064284 43.754875 0 45.264424 197.5308 + 150 0.99609985 43.726751 0 45.220807 197.50623 + 200 1.0016604 43.720283 0 45.22268 197.81129 + 250 1.0054979 43.718568 0 45.22672 195.79405 + 300 0.9997618 43.716617 0 45.216166 197.84788 + 350 0.99170101 43.72093 0 45.208389 196.07711 + 400 1.0043692 43.71648 0 45.22294 199.55247 + 450 1.0086263 43.709988 0 45.222833 198.20516 + 500 1.0029076 43.717879 0 45.222146 197.26281 +Loop time of 24.5533 on 4 procs for 500 steps with 16000 atoms + +Performance: 17594.412 tau/day, 20.364 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 22.236 | 22.418 | 22.736 | 4.0 | 91.30 +Neigh | 1.2759 | 1.2883 | 1.3077 | 1.1 | 5.25 +Comm | 0.35749 | 0.69526 | 0.88462 | 24.1 | 2.83 +Output | 0.00043321 | 0.00050318 | 0.00070691 | 0.0 | 0.00 +Modify | 0.11555 | 0.11648 | 0.11888 | 0.4 | 0.47 +Other | | 0.03473 | | | 0.14 + +Nlocal: 4000 ave 4012 max 3982 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 5986.25 ave 6016 max 5956 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 187309 ave 188264 max 186087 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 749235 +Ave neighs/atom = 46.8272 +Neighbor list builds = 180 +Dangerous builds = 0 +reset_timestep 0 + +compute cc1 all tdpd/cc/atom 1 +compute cc2 all tdpd/cc/atom 2 +compute bin all chunk/atom bin/1d y 0.0 1.0 +fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile + +run 100 +Per MPI rank memory allocation (min/avg/max) = 5.065 | 5.074 | 5.082 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.0029076 43.717879 0 45.222146 198.45789 + 50 1.0077982 43.713264 0 45.224867 196.56183 + 100 1.0036823 43.708022 0 45.213451 196.00815 +Loop time of 4.79577 on 4 procs for 100 steps with 16000 atoms + +Performance: 18015.870 tau/day, 20.852 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.3481 | 4.39 | 4.4398 | 1.7 | 91.54 +Neigh | 0.25477 | 0.25675 | 0.25963 | 0.4 | 5.35 +Comm | 0.059327 | 0.11194 | 0.15608 | 11.0 | 2.33 +Output | 0.00011206 | 0.00011748 | 0.00011992 | 0.0 | 0.00 +Modify | 0.030417 | 0.030622 | 0.030739 | 0.1 | 0.64 +Other | | 0.006301 | | | 0.13 + +Nlocal: 4000 ave 4010 max 3987 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 5985.25 ave 6025 max 5959 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 187304 ave 188092 max 186449 min +Histogram: 1 0 0 0 0 2 0 0 0 1 + +Total # of neighbors = 749216 +Ave neighs/atom = 46.826 +Neighbor list builds = 38 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:29 diff --git a/src/Makefile b/src/Makefile index 3b67d2284f..91d65a11c5 100644 --- a/src/Makefile +++ b/src/Makefile @@ -59,7 +59,8 @@ PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \ PACKUSER = user-atc user-awpmd user-cgdna user-cgsdk user-colvars \ user-diffraction user-dpd user-drude user-eff user-fep user-h5md \ - user-intel user-lb user-manifold user-meamc user-mgpt user-misc user-molfile \ + user-intel user-lb user-manifold user-meamc user-meso \ + user-mgpt user-misc user-molfile \ user-netcdf user-omp user-phonon user-qmmm user-qtb \ user-quip user-reaxc user-smd user-smtbq user-sph user-tally \ user-vtk diff --git a/src/USER-MESO/README b/src/USER-MESO/README new file mode 100644 index 0000000000..0119fdb9f8 --- /dev/null +++ b/src/USER-MESO/README @@ -0,0 +1,50 @@ +This package implements three extensions of the dissipative particle +dynamics (DPD) method, i.e., energy-conserving DPD (eDPD) that can +model non-isothermal processes, many-body DPD (mDPD) for simulating +vapor-liquid coexistence, and transport DPD (tDPD) for modeling +advection-diffuion-reaction systems. The equations of motion of these +DPD extensions are integrated through the modified velocity-Verlet +(MVV) algorithm. + +Currently, the package has the following features: + +* Three new atom styles (eDPD, mDPD, tDPD) for tracking the particles + with internal temperature, local mass density, and chemical + concentration. + +* Three set commands (edpd/temp, edpd/cv, cc) for setting internal + temperature (edpd/temp) and heat capacity (edpd/cv) for eDPD + particles and for setting chemical concentration (cc) for tDPD + particles. + +* Two compute commands (edpd/temp/atom, tdpd/cc/atom) for accessing + the internal temperature of eDPD particles and the chemical + concentration of tDPD particles. + +* Three fix commands (mvv/dpd, mvv/edpd, mvv/tdpd) for integrating the + shochastic ODEs using the modified velocity-Verlet (MVV) algorithm. + +* Two fix commands (edpd/source, tdpd/source) for adding additional + heat source/sink or chemical concentration source/sink to eDPD and + tDPD particles. + +* One pair style (edpd) for modeling a eDPD fluid. + +* Two pair styles (mdpd/rhosum, mdpd) for modeling a mDPD fluid. + +* One pair style (tdpd) for modeling a tDPD fluid. + +See the doc pages for "atom style edpd", "atom style mdpd", "atom +style tdpd", "set edpd/temp", "set edpd/cv", "set tdpd/cc", "compute +edpd/temp/atom", "compute tdpd/cc/atom", "fix mvv/dpd", "fix +mvv/edpd", "fix mvv/tdpd", "fix edpd/source", "fix tdpd/source", "pair +edpd", "pair mdpd/rhosum", "pair mdpd", "pair tdpd" commands to get +started. At the bottom of the doc pages are many links to additional +documentation contained in the doc/USER/meso directory. + +There are example scripts for using this package in +examples/USER/meso. + +The person who created this package is Zhen Li (zhen_li at brown.edu) +at Division of Applied Mathematics, Brown University, USA. Contact him +directly if you have questions. diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp new file mode 100644 index 0000000000..635743cc9e --- /dev/null +++ b/src/USER-MESO/atom_vec_edpd.cpp @@ -0,0 +1,844 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +#include +#include +#include "atom_vec_edpd.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "update.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecEDPD::AtomVecEDPD(LAMMPS *lmp) : AtomVec(lmp) +{ + if(strcmp(update->unit_style,"lj") != 0) + error->all(FLERR,"Atom style edpd requires lj units"); + + molecular = 0; + mass_type = 1; + forceclearflag = 1; + + comm_x_only = comm_f_only = 0; + comm->ghost_velocity = 1; + + size_forward = 3 + 5; // edpd_temp + vest[4] + size_reverse = 3 + 1; // edpd_flux + size_border = 6 + 6; // edpd_temp + edpd_cv + vest[4] + size_velocity = 3; + size_data_atom = 5 + 2; // we read id + type + edpd_temp + edpd_cv + xyz[3] + size_data_vel = 4; + xcol_data = 5; + + atom->edpd_flag = 1; + atom->vest_flag = 1; +} + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by a chunk + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecEDPD::grow(int n) +{ + if (n == 0) grow_nmax(); + else nmax = n; + atom->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + tag = memory->grow(atom->tag,nmax,"atom:tag"); + type = memory->grow(atom->type,nmax,"atom:type"); + mask = memory->grow(atom->mask,nmax,"atom:mask"); + image = memory->grow(atom->image,nmax,"atom:image"); + x = memory->grow(atom->x,nmax,3,"atom:x"); + v = memory->grow(atom->v,nmax,3,"atom:v"); + f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f"); + edpd_cv= memory->grow(atom->edpd_cv, nmax, "atom:edpd_cv"); + edpd_temp = memory->grow(atom->edpd_temp, nmax, "atom:edpd_temp"); + edpd_flux = memory->grow(atom->edpd_flux, nmax*comm->nthreads,"atom:edpd_flux"); + vest = memory->grow(atom->vest, nmax, 4, "atom:vest"); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecEDPD::grow_reset() +{ + tag = atom->tag; type = atom->type; + mask = atom->mask; image = atom->image; + x = atom->x; v = atom->v; f = atom->f; + edpd_cv = atom->cv; edpd_temp = atom->edpd_temp; edpd_flux = atom->edpd_flux; + vest = atom->vest; +} + +/* ---------------------------------------------------------------------- + copy atom I info to atom J +------------------------------------------------------------------------- */ + +void AtomVecEDPD::copy(int i, int j, int delflag) +{ + tag[j] = tag[i]; + type[j] = type[i]; + mask[j] = mask[i]; + image[j] = image[i]; + x[j][0] = x[i][0]; + x[j][1] = x[i][1]; + x[j][2] = x[i][2]; + v[j][0] = v[i][0]; + v[j][1] = v[i][1]; + v[j][2] = v[i][2]; + + edpd_temp[j] = edpd_temp[i]; + edpd_flux[j] = edpd_flux[i]; + edpd_cv[j] = edpd_cv[i]; + vest[j][0] = vest[i][0]; + vest[j][1] = vest[i][1]; + vest[j][2] = vest[i][2]; + vest[j][3] = vest[i][3]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + + +void AtomVecEDPD::force_clear(int n, size_t nbytes) +{ + memset(&edpd_flux[n],0,nbytes); +} + + +/* ---------------------------------------------------------------------- */ + +int AtomVecEDPD::pack_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = edpd_temp[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + buf[m++] = vest[j][3]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = edpd_temp[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + buf[m++] = vest[j][3]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecEDPD::pack_comm_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + buf[m++] = edpd_temp[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + buf[m++] = vest[j][3]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + buf[m++] = edpd_temp[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + buf[m++] = vest[j][3]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + buf[m++] = edpd_temp[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + buf[m++] = vest[j][3]; + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecEDPD::unpack_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + edpd_temp[i] = buf[m++]; + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + vest[i][3] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecEDPD::unpack_comm_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + edpd_temp[i] = buf[m++]; + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + vest[i][3] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecEDPD::pack_reverse(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = f[i][0]; + buf[m++] = f[i][1]; + buf[m++] = f[i][2]; + buf[m++] = edpd_flux[i]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecEDPD::unpack_reverse(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + f[j][0] += buf[m++]; + f[j][1] += buf[m++]; + f[j][2] += buf[m++]; + edpd_flux[j] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecEDPD::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = edpd_temp[j]; + buf[m++] = edpd_cv[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + buf[m++] = vest[j][3]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = edpd_temp[j]; + buf[m++] = edpd_cv[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + buf[m++] = vest[j][3]; + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecEDPD::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = edpd_temp[j]; + buf[m++] = edpd_cv[j]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + buf[m++] = vest[j][3]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = edpd_temp[j]; + buf[m++] = edpd_cv[j]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + buf[m++] = vest[j][3]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = edpd_temp[j]; + buf[m++] = edpd_cv[j]; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + buf[m++] = vest[j][0] + dvx; + buf[m++] = vest[j][1] + dvy; + buf[m++] = vest[j][2] + dvz; + buf[m++] = vest[j][3]; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + buf[m++] = vest[j][3]; + } + } + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecEDPD::unpack_border(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + edpd_temp[i] = buf[m++]; + edpd_cv[i] = buf[m++]; + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + vest[i][3] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecEDPD::unpack_border_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + edpd_temp[i] = buf[m++]; + edpd_cv[i] = buf[m++]; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + vest[i][3] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- + pack data for atom I for sending to another proc + xyz must be 1st 3 values, so comm::exchange() can test on them +------------------------------------------------------------------------- */ + +int AtomVecEDPD::pack_exchange(int i, double *buf) +{ + int m = 1; + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + buf[m++] = edpd_temp[i]; + buf[m++] = edpd_cv[i]; + buf[m++] = vest[i][0]; + buf[m++] = vest[i][1]; + buf[m++] = vest[i][2]; + buf[m++] = vest[i][3]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecEDPD::unpack_exchange(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + edpd_temp[nlocal] = buf[m++]; + edpd_cv[nlocal] = buf[m++]; + vest[nlocal][0] = buf[m++]; + vest[nlocal][1] = buf[m++]; + vest[nlocal][2] = buf[m++]; + vest[nlocal][3] = buf[m++]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecEDPD::size_restart() +{ + int i; + + int nlocal = atom->nlocal; + int n = (11 + 6) * nlocal; // 11 + edpd_temp + edpd_cv + vest[4] + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + molecular types may be negative, but write as positive +------------------------------------------------------------------------- */ + +int AtomVecEDPD::pack_restart(int i, double *buf) +{ + int m = 1; + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + buf[m++] = edpd_temp[i]; + buf[m++] = edpd_cv[i]; + buf[m++] = vest[i][0]; + buf[m++] = vest[i][1]; + buf[m++] = vest[i][2]; + buf[m++] = vest[i][3]; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities +------------------------------------------------------------------------- */ + +int AtomVecEDPD::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + + edpd_temp[nlocal] = buf[m++]; + edpd_cv[nlocal]= buf[m++]; + vest[nlocal][0] = buf[m++]; + vest[nlocal][1] = buf[m++]; + vest[nlocal][2] = buf[m++]; + vest[nlocal][3] = buf[m++]; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (buf[0]) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + set other values to defaults +------------------------------------------------------------------------- */ + +void AtomVecEDPD::create_atom(int itype, double *coord) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = 0; + type[nlocal] = itype; + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + mask[nlocal] = 1; + image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + edpd_temp[nlocal] = 1.0; + edpd_flux[nlocal] = 0.0; + edpd_cv[nlocal]= 1.0E5; + vest[nlocal][0] = 0.0; + vest[nlocal][1] = 0.0; + vest[nlocal][2] = 0.0; + vest[nlocal][3] = edpd_temp[nlocal]; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecEDPD::data_atom(double *coord, imageint imagetmp, char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = ATOTAGINT(values[0]); + type[nlocal] = atoi(values[1]); + if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom type in Atoms section of data file"); + + edpd_temp[nlocal] = atof(values[2]); + edpd_cv[nlocal] = atof(values[3]); + + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + + image[nlocal] = imagetmp; + + mask[nlocal] = 1; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + vest[nlocal][0] = 0.0; + vest[nlocal][1] = 0.0; + vest[nlocal][2] = 0.0; + vest[nlocal][3] = edpd_temp[nlocal]; + edpd_flux[nlocal] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecEDPD::pack_data(double **buf) +{ + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(tag[i]).d; + buf[i][1] = ubuf(type[i]).d; + buf[i][2] = edpd_temp[i]; + buf[i][3] = edpd_cv[i]; + buf[i][4] = x[i][0]; + buf[i][5] = x[i][1]; + buf[i][6] = x[i][2]; + buf[i][7] = ubuf((image[i] & IMGMASK) - IMGMAX).d; + buf[i][8] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; + buf[i][9] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; + } +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecEDPD::write_data(FILE *fp, int n, double **buf) +{ + for (int i = 0; i < n; i++) + fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4],buf[i][5],buf[i][6], + (int) ubuf(buf[i][7]).i,(int) ubuf(buf[i][8]).i,(int) ubuf(buf[i][9]).i); +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecEDPD::memory_usage() +{ + bigint bytes = 0; + + if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); + if (atom->memcheck("type")) bytes += memory->usage(type,nmax); + if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); + if (atom->memcheck("image")) bytes += memory->usage(image,nmax); + if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); + if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); + if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); + if (atom->memcheck("edpd_temp")) bytes += memory->usage(edpd_temp,nmax); + if (atom->memcheck("edpd_flux")) bytes += memory->usage(edpd_flux,nmax*comm->nthreads); + if (atom->memcheck("edpd_cv")) bytes += memory->usage(edpd_cv,nmax); + if (atom->memcheck("vest")) bytes += memory->usage(vest,nmax,4); + + return bytes; +} diff --git a/src/USER-MESO/atom_vec_edpd.h b/src/USER-MESO/atom_vec_edpd.h new file mode 100644 index 0000000000..36a4cae97b --- /dev/null +++ b/src/USER-MESO/atom_vec_edpd.h @@ -0,0 +1,68 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(edpd,AtomVecEDPD) + +#else + +#ifndef LMP_ATOM_VEC_EDPD_H +#define LMP_ATOM_VEC_EDPD_H + +#include "atom_vec.h" + +namespace LAMMPS_NS { + +class AtomVecEDPD : public AtomVec { + public: + AtomVecEDPD(class LAMMPS *); + virtual ~AtomVecEDPD() {} + void grow(int); + void grow_reset(); + void copy(int, int, int); + void force_clear(int, size_t); + virtual int pack_comm(int, int *, double *, int, int *); + virtual int pack_comm_vel(int, int *, double *, int, int *); + virtual void unpack_comm(int, int, double *); + virtual void unpack_comm_vel(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + virtual int pack_border(int, int *, double *, int, int *); + virtual int pack_border_vel(int, int *, double *, int, int *); + virtual void unpack_border(int, int, double *); + virtual void unpack_border_vel(int, int, double *); + virtual int pack_exchange(int, double *); + virtual int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + void data_atom(double *, imageint, char **); + void pack_data(double **); + void write_data(FILE *, int, double **); + bigint memory_usage(); + + protected: + tagint *tag; + int *type,*mask; + imageint *image; + double **x,**v,**f; + double **vest; // store intermediate velocity for using mvv integrator + double *edpd_temp,*edpd_flux,*edpd_cv; // temperature, heat flux, and heat capacity +}; + +} + +#endif +#endif diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp new file mode 100644 index 0000000000..0a4d302c36 --- /dev/null +++ b/src/USER-MESO/atom_vec_mdpd.cpp @@ -0,0 +1,951 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +#include +#include +#include "atom_vec_mdpd.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "update.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecMDPD::AtomVecMDPD(LAMMPS *lmp) : AtomVec(lmp) +{ + if(strcmp(update->unit_style,"lj") != 0) + error->all(FLERR,"Atom style mdpd requires lj units"); + + molecular = 0; + mass_type = 1; + forceclearflag = 1; + + comm_x_only = comm_f_only = 0; + comm->ghost_velocity = 1; + + size_forward = 3 + 4; // 3 + rho + vest[3], that means we may only communicate 4 in hybrid + size_reverse = 3 + 1; // 3 + drho + size_border = 6 + 4; // 6 + rho + vest[3] + size_velocity = 3; + size_data_atom = 5; + size_data_vel = 4; + xcol_data = 3; + + atom->rho_flag = 1; + atom->vest_flag = 1; +} + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by a chunk + n > 0 allocates arrays to size n + ------------------------------------------------------------------------- */ + +void AtomVecMDPD::grow(int n) +{ + if (n == 0) grow_nmax(); + else nmax = n; + atom->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + tag = memory->grow(atom->tag, nmax, "atom:tag"); + type = memory->grow(atom->type, nmax, "atom:type"); + mask = memory->grow(atom->mask, nmax, "atom:mask"); + image = memory->grow(atom->image, nmax, "atom:image"); + x = memory->grow(atom->x, nmax, 3, "atom:x"); + v = memory->grow(atom->v, nmax, 3, "atom:v"); + f = memory->grow(atom->f, nmax*comm->nthreads, 3, "atom:f"); + + rho = memory->grow(atom->rho, nmax, "atom:rho"); + drho = memory->grow(atom->drho, nmax*comm->nthreads, "atom:drho"); + vest = memory->grow(atom->vest, nmax, 3, "atom:vest"); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs + ------------------------------------------------------------------------- */ + +void AtomVecMDPD::grow_reset() { + tag = atom->tag; + type = atom->type; + mask = atom->mask; + image = atom->image; + x = atom->x; + v = atom->v; + f = atom->f; + rho = atom->rho; + drho = atom->drho; + vest = atom->vest; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecMDPD::copy(int i, int j, int delflag) { + //printf("in AtomVecMDPD::copy\n"); + tag[j] = tag[i]; + type[j] = type[i]; + mask[j] = mask[i]; + image[j] = image[i]; + x[j][0] = x[i][0]; + x[j][1] = x[i][1]; + x[j][2] = x[i][2]; + v[j][0] = v[i][0]; + v[j][1] = v[i][1]; + v[j][2] = v[i][2]; + + rho[j] = rho[i]; + drho[j] = drho[i]; + vest[j][0] = vest[i][0]; + vest[j][1] = vest[i][1]; + vest[j][2] = vest[i][2]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i, j,delflag); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecMDPD::force_clear(int n, size_t nbytes) +{ + memset(&drho[n],0,nbytes); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecMDPD::pack_comm_hybrid(int n, int *list, double *buf) { + //printf("in AtomVecMDPD::pack_comm_hybrid\n"); + int i, j, m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = rho[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecMDPD::unpack_comm_hybrid(int n, int first, double *buf) { + //printf("in AtomVecMDPD::unpack_comm_hybrid\n"); + int i, m, last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + rho[i] = buf[m++]; + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecMDPD::pack_border_hybrid(int n, int *list, double *buf) { + //printf("in AtomVecMDPD::pack_border_hybrid\n"); + int i, j, m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = rho[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecMDPD::unpack_border_hybrid(int n, int first, double *buf) { + //printf("in AtomVecMDPD::unpack_border_hybrid\n"); + int i, m, last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + rho[i] = buf[m++]; + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecMDPD::pack_reverse_hybrid(int n, int first, double *buf) { + //printf("in AtomVecMDPD::pack_reverse_hybrid\n"); + int i, m, last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = drho[i]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecMDPD::unpack_reverse_hybrid(int n, int *list, double *buf) { + //printf("in AtomVecMDPD::unpack_reverse_hybrid\n"); + int i, j, m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + drho[j] += buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecMDPD::pack_comm(int n, int *list, double *buf, int pbc_flag, + int *pbc) { + //printf("in AtomVecMDPD::pack_comm\n"); + int i, j, m; + double dx, dy, dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = rho[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0] * domain->xprd; + dy = pbc[1] * domain->yprd; + dz = pbc[2] * domain->zprd; + } else { + dx = pbc[0] * domain->xprd + pbc[5] * domain->xy + pbc[4] * domain->xz; + dy = pbc[1] * domain->yprd + pbc[3] * domain->yz; + dz = pbc[2] * domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = rho[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecMDPD::pack_comm_vel(int n, int *list, double *buf, int pbc_flag, + int *pbc) { + //printf("in AtomVecMDPD::pack_comm_vel\n"); + int i, j, m; + double dx, dy, dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + buf[m++] = rho[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0] * domain->xprd; + dy = pbc[1] * domain->yprd; + dz = pbc[2] * domain->zprd; + } else { + dx = pbc[0] * domain->xprd + pbc[5] * domain->xy + pbc[4] * domain->xz; + dy = pbc[1] * domain->yprd + pbc[3] * domain->yz; + dz = pbc[2] * domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + buf[m++] = rho[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecMDPD::unpack_comm(int n, int first, double *buf) { + //printf("in AtomVecMDPD::unpack_comm\n"); + int i, m, last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + rho[i] = buf[m++]; + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecMDPD::unpack_comm_vel(int n, int first, double *buf) { + //printf("in AtomVecMDPD::unpack_comm_vel\n"); + int i, m, last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + rho[i] = buf[m++]; + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecMDPD::pack_reverse(int n, int first, double *buf) { + //printf("in AtomVecMDPD::pack_reverse\n"); + int i, m, last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = f[i][0]; + buf[m++] = f[i][1]; + buf[m++] = f[i][2]; + buf[m++] = drho[i]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecMDPD::unpack_reverse(int n, int *list, double *buf) { + //printf("in AtomVecMDPD::unpack_reverse\n"); + int i, j, m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + f[j][0] += buf[m++]; + f[j][1] += buf[m++]; + f[j][2] += buf[m++]; + drho[j] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecMDPD::pack_border(int n, int *list, double *buf, int pbc_flag, + int *pbc) { + //printf("in AtomVecMDPD::pack_border\n"); + int i, j, m; + double dx, dy, dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = rho[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0] * domain->xprd; + dy = pbc[1] * domain->yprd; + dz = pbc[2] * domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = rho[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecMDPD::pack_border_vel(int n, int *list, double *buf, int pbc_flag, + int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + buf[m++] = rho[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0] * domain->xprd; + dy = pbc[1] * domain->yprd; + dz = pbc[2] * domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + buf[m++] = rho[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } else { + dvx = pbc[0] * h_rate[0] + pbc[5] * h_rate[5] + pbc[4] * h_rate[4]; + dvy = pbc[1] * h_rate[1] + pbc[3] * h_rate[3]; + dvz = pbc[2] * h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + buf[m++] = rho[j]; + buf[m++] = vest[j][0] + dvx; + buf[m++] = vest[j][1] + dvy; + buf[m++] = vest[j][2] + dvz; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + buf[m++] = rho[j]; + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecMDPD::unpack_border(int n, int first, double *buf) { + //printf("in AtomVecMDPD::unpack_border\n"); + int i, m, last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) + grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + rho[i] = buf[m++]; + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecMDPD::unpack_border_vel(int n, int first, double *buf) { + //printf("in AtomVecMDPD::unpack_border_vel\n"); + int i, m, last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) + grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + rho[i] = buf[m++]; + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- + pack data for atom I for sending to another proc + xyz must be 1st 3 values, so comm::exchange() can test on them + ------------------------------------------------------------------------- */ + +int AtomVecMDPD::pack_exchange(int i, double *buf) { + //printf("in AtomVecMDPD::pack_exchange\n"); + int m = 1; + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + buf[m++] = rho[i]; + buf[m++] = vest[i][0]; + buf[m++] = vest[i][1]; + buf[m++] = vest[i][2]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i, &buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecMDPD::unpack_exchange(double *buf) { + //printf("in AtomVecMDPD::unpack_exchange\n"); + int nlocal = atom->nlocal; + if (nlocal == nmax) + grow(0); + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + rho[nlocal] = buf[m++]; + vest[nlocal][0] = buf[m++]; + vest[nlocal][1] = buf[m++]; + vest[nlocal][2] = buf[m++]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> unpack_exchange(nlocal, + &buf[m]); + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes + ------------------------------------------------------------------------- */ + +int AtomVecMDPD::size_restart() { + int i; + + int nlocal = atom->nlocal; + int n = 15 * nlocal; // 11 + rho + vest[3] + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + molecular types may be negative, but write as positive + ------------------------------------------------------------------------- */ + +int AtomVecMDPD::pack_restart(int i, double *buf) { + int m = 1; + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + buf[m++] = rho[i]; + buf[m++] = vest[i][0]; + buf[m++] = vest[i][1]; + buf[m++] = vest[i][2]; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i, &buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities + ------------------------------------------------------------------------- */ + +int AtomVecMDPD::unpack_restart(double *buf) { + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra, nmax, atom->nextra_store, "atom:extra"); + } + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + rho[nlocal] = buf[m++]; + vest[nlocal][0] = buf[m++]; + vest[nlocal][1] = buf[m++]; + vest[nlocal][2] = buf[m++]; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (buf[0]) - m; + for (int i = 0; i < size; i++) + extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + set other values to defaults + ------------------------------------------------------------------------- */ + +void AtomVecMDPD::create_atom(int itype, double *coord) { + int nlocal = atom->nlocal; + if (nlocal == nmax) + grow(0); + + tag[nlocal] = 0; + type[nlocal] = itype; + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + mask[nlocal] = 1; + image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + rho[nlocal] = 0.0; + vest[nlocal][0] = 0.0; + vest[nlocal][1] = 0.0; + vest[nlocal][2] = 0.0; + drho[nlocal] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + initialize other atom quantities + ------------------------------------------------------------------------- */ + +void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = ATOTAGINT(values[0]); + type[nlocal] = atoi(values[1]); + if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom type in Atoms section of data file"); + + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + + image[nlocal] = imagetmp; + + mask[nlocal] = 1; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + vest[nlocal][0] = 0.0; + vest[nlocal][1] = 0.0; + vest[nlocal][2] = 0.0; + + rho[nlocal] = 0.0; + drho[nlocal] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack hybrid quantities from one line in Atoms section of data file + initialize other atom quantities for this sub-style + ------------------------------------------------------------------------- */ + +int AtomVecMDPD::data_atom_hybrid(int nlocal, char **values) +{ + rho[nlocal] = atof(values[0]); + return 3; +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecMDPD::pack_data(double **buf) +{ + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(tag[i]).d; + buf[i][1] = ubuf(type[i]).d; + buf[i][2] = rho[i]; + buf[i][3] = x[i][0]; + buf[i][4] = x[i][1]; + buf[i][5] = x[i][2]; + buf[i][6] = ubuf((image[i] & IMGMASK) - IMGMAX).d; + buf[i][7] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; + buf[i][8] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; + } +} + +/* ---------------------------------------------------------------------- + pack hybrid atom info for data file +------------------------------------------------------------------------- */ + +int AtomVecMDPD::pack_data_hybrid(int i, double *buf) +{ + buf[0] = rho[i]; + return 3; +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecMDPD::write_data(FILE *fp, int n, double **buf) +{ + for (int i = 0; i < n; i++) + fprintf(fp,TAGINT_FORMAT + " %d %-1.16e %-1.16e %-1.16e %-1.16e " + "%d %d %d\n", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4],buf[i][5], + (int) ubuf(buf[i][6]).i,(int) ubuf(buf[i][7]).i, + (int) ubuf(buf[i][8]).i); +} + +/* ---------------------------------------------------------------------- + write hybrid atom info to data file +------------------------------------------------------------------------- */ + +int AtomVecMDPD::write_data_hybrid(FILE *fp, double *buf) +{ + fprintf(fp," %-1.16e",buf[0]); + return 3; +} + +/* ---------------------------------------------------------------------- + assign an index to named atom property and return index + return -1 if name is unknown to this atom style +------------------------------------------------------------------------- */ + +int AtomVecMDPD::property_atom(char *name) +{ + if (strcmp(name,"rho") == 0) return 0; + if (strcmp(name,"drho") == 0) return 1; + return -1; +} + +/* ---------------------------------------------------------------------- + pack per-atom data into buf for ComputePropertyAtom + index maps to data specific to this atom style +------------------------------------------------------------------------- */ + +void AtomVecMDPD::pack_property_atom(int index, double *buf, + int nvalues, int groupbit) +{ + int *mask = atom->mask; + int nlocal = atom->nlocal; + int n = 0; + + if (index == 0) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = rho[i]; + else buf[n] = 0.0; + n += nvalues; + } + } else if (index == 1) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = drho[i]; + else buf[n] = 0.0; + n += nvalues; + } + } +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory + ------------------------------------------------------------------------- */ + +bigint AtomVecMDPD::memory_usage() { + bigint bytes = 0; + + if (atom->memcheck("tag")) bytes += memory->usage(tag, nmax); + if (atom->memcheck("type")) bytes += memory->usage(type, nmax); + if (atom->memcheck("mask")) bytes += memory->usage(mask, nmax); + if (atom->memcheck("image")) bytes += memory->usage(image, nmax); + if (atom->memcheck("x")) bytes += memory->usage(x, nmax, 3); + if (atom->memcheck("v")) bytes += memory->usage(v, nmax, 3); + if (atom->memcheck("f")) bytes += memory->usage(f, nmax*comm->nthreads, 3); + if (atom->memcheck("rho")) bytes += memory->usage(rho, nmax); + if (atom->memcheck("drho")) bytes += memory->usage(drho, nmax*comm->nthreads); + if (atom->memcheck("vest")) bytes += memory->usage(vest, nmax, 3); + + return bytes; +} diff --git a/src/USER-MESO/atom_vec_mdpd.h b/src/USER-MESO/atom_vec_mdpd.h new file mode 100644 index 0000000000..9e9ffcdcf2 --- /dev/null +++ b/src/USER-MESO/atom_vec_mdpd.h @@ -0,0 +1,79 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(mdpd,AtomVecMDPD) + +#else + +#ifndef LMP_ATOM_VEC_MDPD_H +#define LMP_ATOM_VEC_MDPD_H + +#include "atom_vec.h" + +namespace LAMMPS_NS { + +class AtomVecMDPD : public AtomVec { + public: + AtomVecMDPD(class LAMMPS *); + ~AtomVecMDPD() {} + void grow(int); + void grow_reset(); + void copy(int, int, int); + void force_clear(int, size_t); + int pack_comm(int, int *, double *, int, int *); + int pack_comm_vel(int, int *, double *, int, int *); + void unpack_comm(int, int, double *); + void unpack_comm_vel(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + int pack_comm_hybrid(int, int *, double *); + int unpack_comm_hybrid(int, int, double *); + int pack_border_hybrid(int, int *, double *); + int unpack_border_hybrid(int, int, double *); + int pack_reverse_hybrid(int, int, double *); + int unpack_reverse_hybrid(int, int *, double *); + int pack_border(int, int *, double *, int, int *); + int pack_border_vel(int, int *, double *, int, int *); + void unpack_border(int, int, double *); + void unpack_border_vel(int, int, double *); + int pack_exchange(int, double *); + int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + void data_atom(double *, imageint, char **); + int data_atom_hybrid(int, char **); + void pack_data(double **); + int pack_data_hybrid(int, double *); + void write_data(FILE *, int, double **); + int write_data_hybrid(FILE *, double *); + int property_atom(char *); + void pack_property_atom(int, double *, int, int); + bigint memory_usage(); + + private: + tagint *tag; + int *type,*mask; + imageint *image; + double **x,**v,**f; + double *rho, *drho; + double **vest; // estimated velocity during force computation +}; + +} + +#endif +#endif diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp new file mode 100644 index 0000000000..ce9e492029 --- /dev/null +++ b/src/USER-MESO/atom_vec_tdpd.cpp @@ -0,0 +1,879 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "atom_vec_tdpd.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "update.h" +#include "memory.h" +#include "error.h" +#include "input.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecTDPD::AtomVecTDPD(LAMMPS *lmp) : AtomVec(lmp) +{ + if(strcmp(update->unit_style,"lj") != 0) + error->all(FLERR,"Atom style edpd requires lj units"); + + molecular = 0; + mass_type = 1; + forceclearflag = 1; + + comm_x_only = comm_f_only = 0; + comm->ghost_velocity = 1; + + cc_species = 0; // for now, reset in process_args() + + size_forward = 3 + cc_species + 3; //vest[3] + size_reverse = 3 + cc_species; + size_border = 6 + cc_species + 3; //vest[3] + size_velocity = 3; + // for data_atom, we read id + type + xyz[3] + cc[i] where i=1,cc_species + size_data_atom = 5 + cc_species; + size_data_vel = 4; + xcol_data = 3; + + atom->tdpd_flag = 1; + atom->vest_flag = 1; +} + +/* ---------------------------------------------------------------------- + process additional args + single arg = number of cc_species +------------------------------------------------------------------------- */ + +void AtomVecTDPD::process_args(int narg, char **arg) +{ + if (narg < 1) error->all(FLERR,"Invalid atom_style tdpd command"); + + atom->cc_species = force->inumeric(FLERR,arg[0]); + cc_species = atom->cc_species; + + // reset sizes that depend on cc_species + + size_forward = 3 + cc_species + 3; + size_reverse = 3 + cc_species; + size_border = 6 + cc_species + 3; + size_data_atom = 5 + cc_species; +} + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by a chunk + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecTDPD::grow(int n) +{ + if (n == 0) grow_nmax(); + else nmax = n; + atom->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + tag = memory->grow(atom->tag,nmax,"atom:tag"); + type = memory->grow(atom->type,nmax,"atom:type"); + mask = memory->grow(atom->mask,nmax,"atom:mask"); + image = memory->grow(atom->image,nmax,"atom:image"); + x = memory->grow(atom->x,nmax,3,"atom:x"); + v = memory->grow(atom->v,nmax,3,"atom:v"); + f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f"); + cc = memory->grow(atom->cc,nmax*comm->nthreads,cc_species,"atom:cc"); + cc_flux = memory->grow(atom->cc_flux,nmax*comm->nthreads,cc_species, + "atom:cc_flux"); + vest = memory->grow(atom->vest, nmax, 3, "atom:vest"); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecTDPD::grow_reset() +{ + tag = atom->tag; type = atom->type; + mask = atom->mask; image = atom->image; + x = atom->x; v = atom->v; f = atom->f; + cc = atom->cc; cc_flux = atom->cc_flux; + vest = atom->vest; +} + +/* ---------------------------------------------------------------------- + copy atom I info to atom J +------------------------------------------------------------------------- */ + +void AtomVecTDPD::copy(int i, int j, int delflag) +{ + tag[j] = tag[i]; + type[j] = type[i]; + mask[j] = mask[i]; + image[j] = image[i]; + x[j][0] = x[i][0]; + x[j][1] = x[i][1]; + x[j][2] = x[i][2]; + v[j][0] = v[i][0]; + v[j][1] = v[i][1]; + v[j][2] = v[i][2]; + + for(int k = 0; k < cc_species; k++) + cc[j][k] = cc[i][k]; + + vest[j][0] = vest[i][0]; + vest[j][1] = vest[i][1]; + vest[j][2] = vest[i][2]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + + +void AtomVecTDPD::force_clear(int n, size_t nbytes) +{ + memset(&cc_flux[n][0],0,cc_species*nbytes); +} + + +/* ---------------------------------------------------------------------- */ + +int AtomVecTDPD::pack_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + + for(k = 0; k < cc_species; k++) + buf[m++] = cc[j][k]; + + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + + for(k = 0; k < cc_species; k++) + buf[m++] = cc[j][k]; + + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecTDPD::pack_comm_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + + for(k = 0; k < cc_species; k++) + buf[m++] = cc[j][k]; + + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + + for(k = 0; k < cc_species; k++) + buf[m++] = cc[j][k]; + + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + for(k = 0; k < cc_species; k++) + buf[m++] = cc[j][k]; + + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecTDPD::unpack_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + + for(int k = 0; k < cc_species; k++) + cc[i][k] = buf[m++]; + + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecTDPD::unpack_comm_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + for(int k = 0; k < cc_species; k++) + cc[i][k] = buf[m++]; + + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecTDPD::pack_reverse(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = f[i][0]; + buf[m++] = f[i][1]; + buf[m++] = f[i][2]; + for(int k = 0; k < cc_species; k++) + buf[m++] = cc_flux[i][k]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecTDPD::unpack_reverse(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + f[j][0] += buf[m++]; + f[j][1] += buf[m++]; + f[j][2] += buf[m++]; + for(int k = 0; k < cc_species; k++) + cc_flux[j][k] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecTDPD::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + for(int k = 0; k < cc_species; k++) + buf[m++] = cc[j][k]; + + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + for(int k = 0; k < cc_species; k++) + buf[m++] = cc[j][k]; + + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecTDPD::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + for(int k = 0; k < cc_species; k++) + buf[m++] = cc[j][k]; + + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + for(int k = 0; k < cc_species; k++) + buf[m++] = cc[j][k]; + + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + for(int k = 0; k < cc_species; k++) + buf[m++] = cc[j][k]; + + buf[m++] = vest[j][0]; + buf[m++] = vest[j][1]; + buf[m++] = vest[j][2]; + } + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecTDPD::unpack_border(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + for(int k = 0; k < cc_species; k++) + cc[i][k] = buf[m++]; + + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecTDPD::unpack_border_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + for(int k = 0; k < cc_species; k++) + cc[i][k] = buf[m++]; + + vest[i][0] = buf[m++]; + vest[i][1] = buf[m++]; + vest[i][2] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- + pack data for atom I for sending to another proc + xyz must be 1st 3 values, so comm::exchange() can test on them +------------------------------------------------------------------------- */ + +int AtomVecTDPD::pack_exchange(int i, double *buf) +{ + int m = 1; + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + for(int k = 0; k < cc_species; k++) + buf[m++] = cc[i][k]; + + buf[m++] = vest[i][0]; + buf[m++] = vest[i][1]; + buf[m++] = vest[i][2]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecTDPD::unpack_exchange(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + for(int k = 0; k < cc_species; k++) + cc[nlocal][k] = buf[m++]; + + vest[nlocal][0] = buf[m++]; + vest[nlocal][1] = buf[m++]; + vest[nlocal][2] = buf[m++]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecTDPD::size_restart() +{ + int i; + + int nlocal = atom->nlocal; + int n = (11 + cc_species + 3) * nlocal; // 11 + cc[i] + vest[3] + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + molecular types may be negative, but write as positive +------------------------------------------------------------------------- */ + +int AtomVecTDPD::pack_restart(int i, double *buf) +{ + int m = 1; + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + for(int k = 0; k < cc_species; k++) + buf[m++] = cc[i][k]; + + buf[m++] = vest[i][0]; + buf[m++] = vest[i][1]; + buf[m++] = vest[i][2]; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities +------------------------------------------------------------------------- */ + +int AtomVecTDPD::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + for(int k = 0; k < cc_species; k++) + cc[nlocal][k] = buf[m++]; + + vest[nlocal][0] = buf[m++]; + vest[nlocal][1] = buf[m++]; + vest[nlocal][2] = buf[m++]; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (buf[0]) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + set other values to defaults +------------------------------------------------------------------------- */ + +void AtomVecTDPD::create_atom(int itype, double *coord) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = 0; + type[nlocal] = itype; + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + mask[nlocal] = 1; + image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + for(int k = 0; k < cc_species; k++) + cc[nlocal][k] = 0.0; + + vest[nlocal][0] = 0.0; + vest[nlocal][1] = 0.0; + vest[nlocal][2] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = ATOTAGINT(values[0]); + type[nlocal] = atoi(values[1]); + if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom type in Atoms section of data file"); + + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + + for(int k = 0; k < cc_species; k++) + cc[nlocal][k] = atof( values[5+k] ); + + image[nlocal] = imagetmp; + + mask[nlocal] = 1; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + vest[nlocal][0] = 0.0; + vest[nlocal][1] = 0.0; + vest[nlocal][2] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecTDPD::pack_data(double **buf) +{ + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(tag[i]).d; + buf[i][1] = ubuf(type[i]).d; + buf[i][2] = x[i][0]; + buf[i][3] = x[i][1]; + buf[i][4] = x[i][2]; + buf[i][5] = ubuf((image[i] & IMGMASK) - IMGMAX).d; + buf[i][6] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; + buf[i][7] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; + for(int k = 0; k < cc_species; k++) + buf[i][8+k] = cc[i][k]; + } +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecTDPD::write_data(FILE *fp, int n, double **buf) +{ + for (int i = 0; i < n; i++){ + fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %d %d %d", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4], + (int) ubuf(buf[i][5]).i,(int) ubuf(buf[i][6]).i, + (int) ubuf(buf[i][7]).i); + for(int k = 0; k < cc_species; k++) + fprintf(fp,TAGINT_FORMAT " %-1.16e",buf[i][8+k]); + fprintf(fp,TAGINT_FORMAT "\n"); + } +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecTDPD::memory_usage() +{ + bigint bytes = 0; + + if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); + if (atom->memcheck("type")) bytes += memory->usage(type,nmax); + if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); + if (atom->memcheck("image")) bytes += memory->usage(image,nmax); + if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); + if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); + if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); + if (atom->memcheck("cc")) bytes += memory->usage(cc,nmax*comm->nthreads,cc_species); + if (atom->memcheck("cc_flux")) bytes += memory->usage(cc_flux,nmax*comm->nthreads,cc_species); + if (atom->memcheck("vest")) bytes += memory->usage(vest, nmax); + + return bytes; +} diff --git a/src/USER-MESO/atom_vec_tdpd.h b/src/USER-MESO/atom_vec_tdpd.h new file mode 100644 index 0000000000..86e9ae4bb8 --- /dev/null +++ b/src/USER-MESO/atom_vec_tdpd.h @@ -0,0 +1,83 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(tdpd,AtomVecTDPD) + +#else + +#ifndef LMP_ATOM_VEC_TDPD_H +#define LMP_ATOM_VEC_TDPD_H + +#include "atom_vec.h" + +namespace LAMMPS_NS { + +class AtomVecTDPD : public AtomVec { + public: + AtomVecTDPD(class LAMMPS *); + virtual ~AtomVecTDPD() {} + void process_args(int, char **); + void grow(int); + void grow_reset(); + void copy(int, int, int); + void force_clear(int, size_t); + virtual int pack_comm(int, int *, double *, int, int *); + virtual int pack_comm_vel(int, int *, double *, int, int *); + virtual void unpack_comm(int, int, double *); + virtual void unpack_comm_vel(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + virtual int pack_border(int, int *, double *, int, int *); + virtual int pack_border_vel(int, int *, double *, int, int *); + virtual void unpack_border(int, int, double *); + virtual void unpack_border_vel(int, int, double *); + virtual int pack_exchange(int, double *); + virtual int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + void data_atom(double *, imageint, char **); + void pack_data(double **); + void write_data(FILE *, int, double **); + bigint memory_usage(); + + protected: + tagint *tag; + int *type,*mask; + imageint *image; + double **x,**v,**f; + double **vest; // store intermediate velocity for using mvv integrator + double **cc,**cc_flux; + int cc_species; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/USER-MESO/compute_edpd_temp_atom.cpp b/src/USER-MESO/compute_edpd_temp_atom.cpp new file mode 100644 index 0000000000..15fdab2a69 --- /dev/null +++ b/src/USER-MESO/compute_edpd_temp_atom.cpp @@ -0,0 +1,97 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include "compute_edpd_temp_atom.h" +#include "atom.h" +#include "update.h" +#include "modify.h" +#include "comm.h" +#include "force.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +ComputeEDPDTempAtom::ComputeEDPDTempAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg) +{ + if (narg != 3) error->all(FLERR,"Number of arguments for compute edpd/temp/atom command != 3"); + if (atom->edpd_flag != 1) error->all(FLERR,"compute edpd/temp/atom command requires atom_style with temperature (e.g. edpd)"); + + peratom_flag = 1; + size_peratom_cols = 0; + + nmax = 0; + temp_vector = NULL; +} + +/* ---------------------------------------------------------------------- */ + +ComputeEDPDTempAtom::~ComputeEDPDTempAtom() +{ + memory->sfree(temp_vector); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeEDPDTempAtom::init() +{ + + int count = 0; + for (int i = 0; i < modify->ncompute; i++) + if (strcmp(modify->compute[i]->style,"temp_vector/atom") == 0) count++; + if (count > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute temp_vector/atom"); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeEDPDTempAtom::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // grow temp_vector array if necessary + + if (atom->nmax > nmax) { + memory->sfree(temp_vector); + nmax = atom->nmax; + temp_vector = (double *) memory->smalloc(nmax*sizeof(double),"temp_vector/atom:temp_vector"); + vector_atom = temp_vector; + } + + double *edpd_temp = atom->edpd_temp; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + temp_vector[i] = edpd_temp[i]; + } + else { + temp_vector[i] = 0.0; + } + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double ComputeEDPDTempAtom::memory_usage() +{ + double bytes = nmax * sizeof(double); + return bytes; +} diff --git a/src/USER-MESO/compute_edpd_temp_atom.h b/src/USER-MESO/compute_edpd_temp_atom.h new file mode 100644 index 0000000000..4c61b664cc --- /dev/null +++ b/src/USER-MESO/compute_edpd_temp_atom.h @@ -0,0 +1,43 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(edpd/temp/atom,ComputeEDPDTempAtom) + +#else + +#ifndef LMP_COMPUTE_EDPD_TEMP_ATOM_H +#define LMP_COMPUTE_EDPD_TEMP_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeEDPDTempAtom : public Compute { + public: + ComputeEDPDTempAtom(class LAMMPS *, int, char **); + ~ComputeEDPDTempAtom(); + void init(); + void compute_peratom(); + double memory_usage(); + + private: + int nmax; + double *temp_vector; +}; + +} + +#endif +#endif diff --git a/src/USER-MESO/compute_tdpd_cc_atom.cpp b/src/USER-MESO/compute_tdpd_cc_atom.cpp new file mode 100644 index 0000000000..b33550f5c1 --- /dev/null +++ b/src/USER-MESO/compute_tdpd_cc_atom.cpp @@ -0,0 +1,98 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include "compute_tdpd_cc_atom.h" +#include "atom.h" +#include "update.h" +#include "modify.h" +#include "comm.h" +#include "force.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +ComputeTDPDCCAtom::ComputeTDPDCCAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg) +{ + if (narg != 4) error->all(FLERR,"Number of arguments for compute tdpd/cc/atom command != 4"); + if (atom->tdpd_flag != 1) error->all(FLERR,"compute tdpd/cc/atom command requires atom_style with concentration (e.g. tdpd)"); + + index = force->inumeric(FLERR,arg[3]); + + peratom_flag = 1; + size_peratom_cols = 0; + + nmax = 0; + cc_vector = NULL; +} + +/* ---------------------------------------------------------------------- */ + +ComputeTDPDCCAtom::~ComputeTDPDCCAtom() +{ + memory->sfree(cc_vector); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeTDPDCCAtom::init() +{ + + int count = 0; + for (int i = 0; i < modify->ncompute; i++) + if (strcmp(modify->compute[i]->style,"cc_vector/atom") == 0) count++; + if (count > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute cc_vector/atom"); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeTDPDCCAtom::compute_peratom() +{ + invoked_peratom = update->ntimestep; + + // grow cc_vector array if necessary + + if (atom->nmax > nmax) { + memory->sfree(cc_vector); + nmax = atom->nmax; + cc_vector = (double *) memory->smalloc(nmax*sizeof(double),"cc_vector/atom:cc_vector"); + vector_atom = cc_vector; + } + + double **cc = atom->cc; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + cc_vector[i] = cc[i][index-1]; + } + else + cc_vector[i] = 0.0; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double ComputeTDPDCCAtom::memory_usage() +{ + double bytes = nmax * sizeof(double); + return bytes; +} diff --git a/src/USER-MESO/compute_tdpd_cc_atom.h b/src/USER-MESO/compute_tdpd_cc_atom.h new file mode 100644 index 0000000000..324cb779a4 --- /dev/null +++ b/src/USER-MESO/compute_tdpd_cc_atom.h @@ -0,0 +1,44 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(tdpd/cc/atom,ComputeTDPDCCAtom) + +#else + +#ifndef LMP_COMPUTE_TDPD_CC_ATOM_H +#define LMP_COMPUTE_TDPD_CC_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeTDPDCCAtom : public Compute { + public: + ComputeTDPDCCAtom(class LAMMPS *, int, char **); + ~ComputeTDPDCCAtom(); + void init(); + void compute_peratom(); + double memory_usage(); + + private: + int nmax; + int index; + double *cc_vector; +}; + +} + +#endif +#endif diff --git a/src/USER-MESO/fix_edpd_source.cpp b/src/USER-MESO/fix_edpd_source.cpp new file mode 100644 index 0000000000..3ee7e8e291 --- /dev/null +++ b/src/USER-MESO/fix_edpd_source.cpp @@ -0,0 +1,120 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_edpd_source.h" +#include "atom.h" +#include "comm.h" +#include "update.h" +#include "modify.h" +#include "domain.h" +#include "lattice.h" +#include "input.h" +#include "variable.h" +#include "error.h" +#include "force.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixEDPDSource::FixEDPDSource(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg) +{ + if (strcmp(style,"edpd/source") != 0 && narg < 4) + error->all(FLERR,"Illegal fix edpd/source command"); + + int iarg = 3; + + if (strcmp(arg[iarg],"sphere") == 0) option = 0; + else if (strcmp(arg[iarg],"cuboid") == 0) option = 1; + else error->all(FLERR,"Illegal fix edpd/source command"); + iarg++; + + if(option == 0){ + if (narg != 9 ) error->all(FLERR,"Illegal fix edpd/source command (5 args for sphere)"); + center[0] = force->numeric(FLERR,arg[iarg++]); + center[1] = force->numeric(FLERR,arg[iarg++]); + center[2] = force->numeric(FLERR,arg[iarg++]); + radius = force->numeric(FLERR,arg[iarg++]); + value = force->numeric(FLERR,arg[iarg++]); + } + else if(option == 1){ + if (narg != 11 ) error->all(FLERR,"Illegal fix edpd/edpd command (7 args for cuboid)"); + center[0] = force->numeric(FLERR,arg[iarg++]); + center[1] = force->numeric(FLERR,arg[iarg++]); + center[2] = force->numeric(FLERR,arg[iarg++]); + dLx = force->numeric(FLERR,arg[iarg++]); + dLy = force->numeric(FLERR,arg[iarg++]); + dLz = force->numeric(FLERR,arg[iarg++]); + value = force->numeric(FLERR,arg[iarg++]); + } + else error->all(FLERR,"Illegal fix edpd/source command"); +} + +/* ---------------------------------------------------------------------- */ + +FixEDPDSource::~FixEDPDSource() +{ +} + +/* ---------------------------------------------------------------------- */ + +int FixEDPDSource::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixEDPDSource::init() +{ +} + +/* ---------------------------------------------------------------------- */ + +void FixEDPDSource::post_force(int vflag) +{ + double **x = atom->x; + double *edpd_flux = atom->edpd_flux; + double *edpd_cv = atom->edpd_cv; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + double drx, dry, drz, rsq; + double radius_sq = radius*radius*radius; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if(option == 0){ + drx = x[i][0] - center[0]; + dry = x[i][1] - center[1]; + drz = x[i][2] - center[2]; + rsq = drx*drx + dry*dry + drz*drz; + if(rsq < radius_sq) + edpd_flux[i] += value*edpd_cv[i]; + } + else if(option == 1){ + drx = x[i][0] - center[0]; + dry = x[i][1] - center[1]; + drz = x[i][2] - center[2]; + if(abs(drx) <= 0.5*dLx && abs(dry) <= 0.5*dLy && abs(drz) <= 0.5*dLz) + edpd_flux[i] += value*edpd_cv[i]; + } + } + } +} diff --git a/src/USER-MESO/fix_edpd_source.h b/src/USER-MESO/fix_edpd_source.h new file mode 100644 index 0000000000..1ea8610ce9 --- /dev/null +++ b/src/USER-MESO/fix_edpd_source.h @@ -0,0 +1,44 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(edpd/source,FixEDPDSource) + +#else + +#ifndef LMP_FIX_EDPDSOURCE_H +#define LMP_FIX_EDPDSOURCE_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixEDPDSource : public Fix { + public: + FixEDPDSource(class LAMMPS *, int, char **); + ~FixEDPDSource(); + int setmask(); + void init(); + void post_force(int); + + protected: + int option; + double center[3], radius, dLx, dLy, dLz; + double value; +}; + +} + +#endif +#endif diff --git a/src/USER-MESO/fix_mvv_dpd.cpp b/src/USER-MESO/fix_mvv_dpd.cpp new file mode 100644 index 0000000000..77a67273f6 --- /dev/null +++ b/src/USER-MESO/fix_mvv_dpd.cpp @@ -0,0 +1,136 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + This is a time integrator for position and velocity (x and v) using the + modified velocity-Verlet (MVV) algorithm. + Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm. + + Contributing author: Zhen Li (Brown University) + Email: zhen_li@brown.edu +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_mvv_dpd.h" +#include "atom.h" +#include "force.h" +#include "update.h" +#include "respa.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixMvvDPD::FixMvvDPD(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg) +{ + if (strcmp(style,"mvv/dpd") != 0 && narg < 3) + error->all(FLERR,"Illegal fix mvv/dpd command"); + + verlet = 0.5; + if(narg > 3) verlet = force->numeric(FLERR,arg[3]); + + dynamic_group_allow = 1; + time_integrate = 1; +} + +/* ---------------------------------------------------------------------- */ + +int FixMvvDPD::setmask() +{ + int mask = 0; + mask |= INITIAL_INTEGRATE; + mask |= FINAL_INTEGRATE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixMvvDPD::init() +{ + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; +} + +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +void FixMvvDPD::initial_integrate(int vflag) +{ + double dtfm; + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double **vest = atom->vest; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + + vest[i][0] = v[i][0] + dtfm * f[i][0]; + vest[i][1] = v[i][1] + dtfm * f[i][1]; + vest[i][2] = v[i][2] + dtfm * f[i][2]; + + x[i][0] += dtv * vest[i][0]; + x[i][1] += dtv * vest[i][1]; + x[i][2] += dtv * vest[i][2]; + v[i][0] += 2.0 * verlet * dtfm * f[i][0]; + v[i][1] += 2.0 * verlet * dtfm * f[i][1]; + v[i][2] += 2.0 * verlet * dtfm * f[i][2]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMvvDPD::final_integrate() +{ + double dtfm; + double **v = atom->v; + double **f = atom->f; + double **vest = atom->vest; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + + v[i][0] = vest[i][0] + dtfm * f[i][0]; + v[i][1] = vest[i][1] + dtfm * f[i][1]; + v[i][2] = vest[i][2] + dtfm * f[i][2]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMvvDPD::reset_dt() +{ + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; +} diff --git a/src/USER-MESO/fix_mvv_dpd.h b/src/USER-MESO/fix_mvv_dpd.h new file mode 100644 index 0000000000..86cc79485f --- /dev/null +++ b/src/USER-MESO/fix_mvv_dpd.h @@ -0,0 +1,45 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(mvv/dpd,FixMvvDPD) + +#else + +#ifndef LMP_FIX_MVV_DPD_H +#define LMP_FIX_MVV_DPD_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixMvvDPD : public Fix { + public: + FixMvvDPD(class LAMMPS *, int, char **); + virtual ~FixMvvDPD() {} + int setmask(); + virtual void init(); + virtual void initial_integrate(int); + virtual void final_integrate(); + virtual void reset_dt(); + + protected: + double dtv, dtf; + double verlet; +}; + +} + +#endif +#endif diff --git a/src/USER-MESO/fix_mvv_edpd.cpp b/src/USER-MESO/fix_mvv_edpd.cpp new file mode 100644 index 0000000000..fe801d6d36 --- /dev/null +++ b/src/USER-MESO/fix_mvv_edpd.cpp @@ -0,0 +1,163 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + This is a time integrator for position, velocity and temperature (x, + v and edpd_T) using the modified velocity-Verlet (MVV) algorithm. + Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm. + + Contributing author: Zhen Li (Brown University) + Email: zhen_li@brown.edu + + Please cite the related publication: + Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. "Energy- + conserving dissipative particle dynamics with temperature-dependent + properties". Journal of Computational Physics, 2014, 265: 113-127. + + Z. Li, Y.-H. Tang , X. Li and G.E. Karniadakis. "Mesoscale modeling of + phase transition dynamics of thermoresponsive polymers". Chemical + Communications, 2015, 51: 11038-11040. +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_mvv_edpd.h" +#include "atom.h" +#include "force.h" +#include "update.h" +#include "respa.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixMvvEDPD::FixMvvEDPD(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg) +{ + if (strcmp(style,"mvv/edpd") != 0 && narg < 3) + error->all(FLERR,"Illegal fix mvv/edpd command"); + + verlet = 0.5; + if(narg > 3) verlet = force->numeric(FLERR,arg[3]); + + dynamic_group_allow = 1; + time_integrate = 1; +} + +/* ---------------------------------------------------------------------- */ + +int FixMvvEDPD::setmask() +{ + int mask = 0; + mask |= INITIAL_INTEGRATE; + mask |= FINAL_INTEGRATE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixMvvEDPD::init() +{ + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; +} + +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +void FixMvvEDPD::initial_integrate(int vflag) +{ + double dtfm,dtT; + // update v and x and cc of atoms in group + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double *edpd_temp = atom->edpd_temp; + double *edpd_flux = atom->edpd_flux; + double *edpd_cv = atom->edpd_cv; + double **vest = atom->vest; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + + dtT = 0.5 * dtv / edpd_cv[i]; + + vest[i][0] = v[i][0] + dtfm * f[i][0]; + vest[i][1] = v[i][1] + dtfm * f[i][1]; + vest[i][2] = v[i][2] + dtfm * f[i][2]; + vest[i][3] = edpd_temp[i] + dtT * edpd_flux[i]; + + x[i][0] += dtv * vest[i][0]; + x[i][1] += dtv * vest[i][1]; + x[i][2] += dtv * vest[i][2]; + v[i][0] += 2.0 * verlet * dtfm * f[i][0]; + v[i][1] += 2.0 * verlet * dtfm * f[i][1]; + v[i][2] += 2.0 * verlet * dtfm * f[i][2]; + edpd_temp[i] += 2.0 * verlet * dtT * edpd_flux[i]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMvvEDPD::final_integrate() +{ + double dtfm, dtT; + + // update v and edpd_temp of atoms in group + + double **v = atom->v; + double **f = atom->f; + double *edpd_temp = atom->edpd_temp; + double *edpd_flux = atom->edpd_flux; + double *edpd_cv = atom->edpd_cv; + double **vest = atom->vest; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + + dtT = 0.5 * dtv / edpd_cv[i]; + + v[i][0] = vest[i][0] + dtfm * f[i][0]; + v[i][1] = vest[i][1] + dtfm * f[i][1]; + v[i][2] = vest[i][2] + dtfm * f[i][2]; + edpd_temp[i] = vest[i][3] + dtT * edpd_flux[i]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMvvEDPD::reset_dt() +{ + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; +} diff --git a/src/USER-MESO/fix_mvv_edpd.h b/src/USER-MESO/fix_mvv_edpd.h new file mode 100644 index 0000000000..0d9c5f195a --- /dev/null +++ b/src/USER-MESO/fix_mvv_edpd.h @@ -0,0 +1,45 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(mvv/edpd,FixMvvEDPD) + +#else + +#ifndef LMP_FIX_MVV_EDPD_H +#define LMP_FIX_MVV_EDPD_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixMvvEDPD : public Fix { + public: + FixMvvEDPD(class LAMMPS *, int, char **); + virtual ~FixMvvEDPD() {} + int setmask(); + virtual void init(); + virtual void initial_integrate(int); + virtual void final_integrate(); + virtual void reset_dt(); + + protected: + double dtv, dtf; + double verlet; +}; + +} + +#endif +#endif diff --git a/src/USER-MESO/fix_mvv_tdpd.cpp b/src/USER-MESO/fix_mvv_tdpd.cpp new file mode 100644 index 0000000000..382ce9033a --- /dev/null +++ b/src/USER-MESO/fix_mvv_tdpd.cpp @@ -0,0 +1,156 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + This is a time integrator for position, velocity and concentration (x, + v and cc) using the modified velocity-Verlet (MVV) algorithm. + Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm. + + Contributing author: Zhen Li (Brown University) + Email: zhen_li@brown.edu + + Please cite the related publication: + Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. "Transport + dissipative particle dynamics model for mesoscopic advection-diffusion + -reaction problems". The Journal of Chemical Physics, 2015, 143: 014101. +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_mvv_tdpd.h" +#include "atom.h" +#include "force.h" +#include "update.h" +#include "respa.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixMvvTDPD::FixMvvTDPD(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg) +{ + if (strcmp(style,"tdpd/verlet") != 0 && narg < 3) + error->all(FLERR,"Illegal fix mvv/tdpd command"); + + verlet = 0.5; + if(narg > 3) verlet = force->numeric(FLERR,arg[3]); + + cc_species = atom->cc_species; + + dynamic_group_allow = 1; + time_integrate = 1; +} + +/* ---------------------------------------------------------------------- */ + +int FixMvvTDPD::setmask() +{ + int mask = 0; + mask |= INITIAL_INTEGRATE; + mask |= FINAL_INTEGRATE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixMvvTDPD::init() +{ + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; +} + +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +void FixMvvTDPD::initial_integrate(int vflag) +{ + double dtfm; + // update v and x and cc of atoms in group + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double **cc = atom->cc; + double **cc_flux = atom->cc_flux; + double **vest = atom->vest; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + + vest[i][0] = v[i][0] + dtfm * f[i][0]; + vest[i][1] = v[i][1] + dtfm * f[i][1]; + vest[i][2] = v[i][2] + dtfm * f[i][2]; + + x[i][0] += dtv * vest[i][0]; + x[i][1] += dtv * vest[i][1]; + x[i][2] += dtv * vest[i][2]; + v[i][0] += 2.0 * verlet * dtfm * f[i][0]; + v[i][1] += 2.0 * verlet * dtfm * f[i][1]; + v[i][2] += 2.0 * verlet * dtfm * f[i][2]; + for(int k = 0; k < cc_species; k++) + cc[i][k] += 0.5 * dtv * cc_flux[i][k]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMvvTDPD::final_integrate() +{ + double dtfm; + + // update v of atoms in group + + double **v = atom->v; + double **f = atom->f; + double **cc = atom->cc; + double **cc_flux = atom->cc_flux; + double **vest = atom->vest; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + + v[i][0] = vest[i][0] + dtfm * f[i][0]; + v[i][1] = vest[i][1] + dtfm * f[i][1]; + v[i][2] = vest[i][2] + dtfm * f[i][2]; + for(int k = 0; k < cc_species; k++) + cc[i][k] += 0.5 * dtv * cc_flux[i][k]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMvvTDPD::reset_dt() +{ + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; +} diff --git a/src/USER-MESO/fix_mvv_tdpd.h b/src/USER-MESO/fix_mvv_tdpd.h new file mode 100644 index 0000000000..7adb23af69 --- /dev/null +++ b/src/USER-MESO/fix_mvv_tdpd.h @@ -0,0 +1,46 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(mvv/tdpd,FixMvvTDPD) + +#else + +#ifndef LMP_FIX_MVV_TDPD_H +#define LMP_FIX_MVV_TDPD_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixMvvTDPD : public Fix { + public: + FixMvvTDPD(class LAMMPS *, int, char **); + virtual ~FixMvvTDPD() {} + int setmask(); + virtual void init(); + virtual void initial_integrate(int); + virtual void final_integrate(); + virtual void reset_dt(); + + protected: + double dtv, dtf; + double verlet; + int cc_species; +}; + +} + +#endif +#endif diff --git a/src/USER-MESO/fix_tdpd_source.cpp b/src/USER-MESO/fix_tdpd_source.cpp new file mode 100644 index 0000000000..3dfeba4787 --- /dev/null +++ b/src/USER-MESO/fix_tdpd_source.cpp @@ -0,0 +1,120 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_tdpd_source.h" +#include "atom.h" +#include "comm.h" +#include "update.h" +#include "modify.h" +#include "domain.h" +#include "lattice.h" +#include "input.h" +#include "variable.h" +#include "error.h" +#include "force.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixTDPDSource::FixTDPDSource(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg) +{ + if (strcmp(style,"tdpd/source") != 0 && narg < 4) + error->all(FLERR,"Illegal fix tdpd/source command"); + + int iarg = 3; + cc_index = force->inumeric(FLERR,arg[iarg++]); + + if (strcmp(arg[iarg],"sphere") == 0) option = 0; + else if (strcmp(arg[iarg],"cuboid") == 0) option = 1; + else error->all(FLERR,"Illegal fix tdpd/source command"); + iarg++; + + if(option == 0){ + if (narg != 10 ) error->all(FLERR,"Illegal fix tdpd/source command (5 args for sphere)"); + center[0] = force->numeric(FLERR,arg[iarg++]); + center[1] = force->numeric(FLERR,arg[iarg++]); + center[2] = force->numeric(FLERR,arg[iarg++]); + radius = force->numeric(FLERR,arg[iarg++]); + value = force->numeric(FLERR,arg[iarg++]); + } + else if(option == 1){ + if (narg != 12 ) error->all(FLERR,"Illegal fix tdpd/edpd command (7 args for cuboid)"); + center[0] = force->numeric(FLERR,arg[iarg++]); + center[1] = force->numeric(FLERR,arg[iarg++]); + center[2] = force->numeric(FLERR,arg[iarg++]); + dLx = force->numeric(FLERR,arg[iarg++]); + dLy = force->numeric(FLERR,arg[iarg++]); + dLz = force->numeric(FLERR,arg[iarg++]); + value = force->numeric(FLERR,arg[iarg++]); + } + else error->all(FLERR,"Illegal fix tdpd/source command"); +} + +/* ---------------------------------------------------------------------- */ + +FixTDPDSource::~FixTDPDSource() +{ +} + +/* ---------------------------------------------------------------------- */ + +int FixTDPDSource::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixTDPDSource::init() +{ +} + +/* ---------------------------------------------------------------------- */ + +void FixTDPDSource::post_force(int vflag) +{ + double **x = atom->x; + double **cc_flux = atom->cc_flux; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + double drx, dry, drz, rsq; + double radius_sq = radius*radius*radius; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if(option == 0){ + drx = x[i][0] - center[0]; + dry = x[i][1] - center[1]; + drz = x[i][2] - center[2]; + rsq = drx*drx + dry*dry + drz*drz; + if(rsq < radius_sq) + cc_flux[i][cc_index-1] += value; + } + else if(option == 1){ + drx = x[i][0] - center[0]; + dry = x[i][1] - center[1]; + drz = x[i][2] - center[2]; + if(abs(drx) <= 0.5*dLx && abs(dry) <= 0.5*dLy && abs(drz) <= 0.5*dLz) + cc_flux[i][cc_index-1] += value; + } + } + } +} diff --git a/src/USER-MESO/fix_tdpd_source.h b/src/USER-MESO/fix_tdpd_source.h new file mode 100644 index 0000000000..302fe82090 --- /dev/null +++ b/src/USER-MESO/fix_tdpd_source.h @@ -0,0 +1,45 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(tdpd/source,FixTDPDSource) + +#else + +#ifndef LMP_FIX_TDPDSOURCE_H +#define LMP_FIX_TDPDSOURCE_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixTDPDSource : public Fix { + public: + FixTDPDSource(class LAMMPS *, int, char **); + ~FixTDPDSource(); + int setmask(); + void init(); + void post_force(int); + + protected: + int option; + int cc_index; + double center[3], radius, dLx, dLy, dLz; + double value; +}; + +} + +#endif +#endif diff --git a/src/USER-MESO/pair_edpd.cpp b/src/USER-MESO/pair_edpd.cpp new file mode 100644 index 0000000000..c1c100db43 --- /dev/null +++ b/src/USER-MESO/pair_edpd.cpp @@ -0,0 +1,551 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Zhen Li (Brown University) + Email: zhen_li@brown.edu +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "pair_edpd.h" +#include "atom.h" +#include "atom_vec.h" +#include "comm.h" +#include "update.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "random_mars.h" +#include "citeme.h" +#include "memory.h" +#include "error.h" +#include +#include + +using namespace LAMMPS_NS; + +#define MIN(A,B) ((A) < (B) ? (A) : (B)) +#define MAX(A,B) ((A) > (B) ? (A) : (B)) + +#define EPSILON 1.0e-10 + +static const char cite_pair_edpd[] = + "pair edpd command:\n\n" + "@Article{ZLi2014_JCP,\n" + " author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G.E.},\n" + " title = {Energy-conserving dissipative particle dynamics with temperature-dependent properties},\n" + " journal = {Journal of Computational Physics},\n" + " year = {2014},\n" + " volume = {265},\n" + " pages = {113--127}\n" + "}\n\n" + "@Article{ZLi2015_CC,\n" + " author = {Li, Z. and Tang, Y.-H. and Li, X. and Karniadakis, G.E.},\n" + " title = {Mesoscale modeling of phase transition dynamics of thermoresponsive polymers},\n" + " journal = {Chemical Communications},\n" + " year = {2015},\n" + " volume = {51},\n" + " pages = {11038--11040}\n" + "}\n\n"; +; + +/* ---------------------------------------------------------------------- */ + +PairEDPD::PairEDPD(LAMMPS *lmp) : Pair(lmp) +{ + if (lmp->citeme) lmp->citeme->add(cite_pair_edpd); + writedata = 1; + random = NULL; + randomT = NULL; +} + +/* ---------------------------------------------------------------------- */ + +PairEDPD::~PairEDPD() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut); + memory->destroy(cutT); + + memory->destroy(a0); + memory->destroy(gamma); + memory->destroy(power); + memory->destroy(kappa); + memory->destroy(powerT); + } + if (power_flag) memory->destroy(sc); + if (kappa_flag) memory->destroy(kc); + + if (random) delete random; + if (randomT) delete randomT; +} + +/* ---------------------------------------------------------------------- */ + +void PairEDPD::compute(int eflag, int vflag) +{ + double evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double *T = atom->edpd_temp; + double *Q = atom->edpd_flux; + double *cv = atom->edpd_cv; + int *type = atom->type; + double *mass = atom->mass; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double dtinvsqrt = 1.0/sqrt(update->dt); + double kboltz = 1.0; + + int inum = list->inum; + int *ilist = list->ilist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + double xtmp = x[i][0]; + double ytmp = x[i][1]; + double ztmp = x[i][2]; + double vxtmp = v[i][0]; + double vytmp = v[i][1]; + double vztmp = v[i][2]; + int itype = type[i]; + int *jlist = firstneigh[i]; + int jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + double factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + double delx = xtmp - x[j][0]; + double dely = ytmp - x[j][1]; + double delz = ztmp - x[j][2]; + double rsq = delx*delx + dely*dely + delz*delz; + int jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + double r = sqrt(rsq); + if (r < EPSILON) continue; + double rinv = 1.0/r; + double delvx = vxtmp - v[j][0]; + double delvy = vytmp - v[j][1]; + double delvz = vztmp - v[j][2]; + double dot = delx*delvx + dely*delvy + delz*delvz; + double vijeij = dot*rinv; + double randnum = random->gaussian(); + + double T_ij=0.5*(T[i]+T[j]); + double T_pow[4]; + T_pow[0] = T_ij - 1.0; + T_pow[1] = T_pow[0]*T_pow[0]; + T_pow[2] = T_pow[0]*T_pow[1]; + T_pow[3] = T_pow[0]*T_pow[2]; + + double power_d = power[itype][jtype]; + if(power_flag){ + double factor = 1.0; + for(int k = 0; k < 4; k++) + factor += sc[itype][jtype][k]*T_pow[k]; + power_d *= factor; + } + + power_d = MAX(0.01,power_d); + double wc = 1.0 - r/cut[itype][jtype]; + wc = MAX(0.0,MIN(1.0,wc)); + double wr = pow(wc, 0.5*power_d); + + double GammaIJ = gamma[itype][jtype]; + double SigmaIJ = 4.0*GammaIJ*kboltz*T[i]*T[j]/(T[i]+T[j]); + SigmaIJ = sqrt(SigmaIJ); + + double fpair = a0[itype][jtype]*T_ij*wc; + fpair -= GammaIJ *wr*wr *dot*rinv; + fpair += SigmaIJ * wr *randnum * dtinvsqrt; + fpair *= factor_dpd*rinv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + + // heat transfer + double dQc,dQd,dQr; + if( r < cutT[itype][jtype]) { + double wrT = 1.0 - r/cutT[itype][jtype]; + wrT = MAX(0.0,MIN(1.0,wrT)); + wrT = pow(wrT, 0.5*powerT[itype][jtype]); + double randnumT = randomT->gaussian(); + randnumT = MAX(-5.0,MIN(randnum,5.0)); + + double kappaT = kappa[itype][jtype]; + if(kappa_flag) { + double factor = 1.0; + for(int k = 0; k < 4; k++) + factor += kc[itype][jtype][k]*T_pow[k]; + kappaT *= factor; + } + + double kij = cv[i]*cv[j]*kappaT * T_ij*T_ij; + double alphaij = sqrt(2.0*kboltz*kij); + + dQc = kij * wrT*wrT * ( T[j] - T[i] )/(T[i]*T[j]); + dQd = wr*wr*( GammaIJ * vijeij*vijeij - SigmaIJ*SigmaIJ/mass[itype] ) - SigmaIJ * wr *vijeij *randnum; + dQd /= (cv[i]+cv[j]); + dQr = alphaij * wrT * dtinvsqrt * randnumT; + Q[i] += (dQc + dQd + dQr ); + } + //----------------------------------------------------------- + + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + Q[j] -= ( dQc - dQd + dQr ); + } + + if (eflag) { + evdwl = 0.5*a0[itype][jtype]*T_ij*cut[itype][jtype] * wc*wc; + evdwl *= factor_dpd; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairEDPD::allocate() +{ + int i,j; + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (i = 1; i <= n; i++) + for (j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(cutT,n+1,n+1,"pair:cutT"); + memory->create(a0,n+1,n+1,"pair:a0"); + memory->create(gamma,n+1,n+1,"pair:gamma"); + memory->create(power,n+1,n+1,"pair:power"); + memory->create(kappa,n+1,n+1,"pair:kappa"); + memory->create(powerT,n+1,n+1,"pair:powerT"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairEDPD::settings(int narg, char **arg) +{ + if (narg != 2) error->all(FLERR,"Illegal pair_style command"); + + cut_global = force->numeric(FLERR,arg[0]); + seed = force->inumeric(FLERR,arg[1]); + + // initialize Marsaglia RNG with processor-unique seed + + if (seed <= 0 ) { + struct timespec time; + clock_gettime( CLOCK_REALTIME, &time ); + seed = time.tv_nsec; // if seed is non-positive, get the current time as the seed + } + delete random; + random = new RanMars(lmp,(seed + comm->me) % 900000000); + randomT = new RanMars(lmp,(2*seed + comm->me) % 900000000); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) + cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairEDPD::coeff(int narg, char **arg) +{ + if (narg < 9) + error->all(FLERR,"Incorrect args for pair edpd coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double a0_one = force->numeric(FLERR,arg[2]); + double gamma_one = force->numeric(FLERR,arg[3]); + double power_one = force->numeric(FLERR,arg[4]); + double cut_one = force->numeric(FLERR,arg[5]); + double kappa_one = force->numeric(FLERR,arg[6]); + double powerT_one= force->numeric(FLERR,arg[7]); + double cutT_one = force->numeric(FLERR,arg[8]); + + int iarg = 9; + power_flag = kappa_flag = 0; + double sc_one[4], kc_one[4]; + int n = atom->ntypes; + while (iarg < narg) { + if (strcmp(arg[iarg],"power") == 0) { + if (iarg+5 > narg) error->all(FLERR,"Illegal pair edpd coefficients"); + for (int i = 0; i < 4; i++) + sc_one[i] = force->numeric(FLERR,arg[iarg+i+1]); + iarg += 5; + power_flag = 1; + memory->create(sc,n+1,n+1,4,"pair:sc"); + } else if (strcmp(arg[iarg],"kappa") == 0) { + if (iarg+5 > narg) error->all(FLERR,"Illegal pair edpd coefficients"); + for (int i = 0; i < 4; i++) + kc_one[i] = force->numeric(FLERR,arg[iarg+i+1]); + iarg += 5; + kappa_flag = 1; + memory->create(kc,n+1,n+1,4,"pair:kc"); + } else error->all(FLERR,"Illegal pair edpd coefficients"); + } + + int count = 0; + for (int i = ilo; i <= ihi; i++) + for (int j = MAX(jlo,i); j <= jhi; j++) { + a0[i][j] = a0_one; + gamma[i][j] = gamma_one; + power[i][j] = power_one; + cut[i][j] = cut_one; + kappa[i][j] = kappa_one; + powerT[i][j]= powerT_one; + cutT[i][j] = cutT_one; + + if(power_flag) + for (int k = 0; k < 4; k++) + sc[i][j][k] = sc_one[k]; + + if(kappa_flag) + for (int k = 0; k < 4; k++) + kc[i][j][k] = kc_one[k]; + + setflag[i][j] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairEDPD::init_style() +{ + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair edpd requires ghost atoms store velocity"); + + // if newton off, forces between atoms ij will be double computed + // using different random numbers + + if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, + "Pair tdpd needs newton pair on for momentum conservation"); + + neighbor->request(this,instance_me); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairEDPD::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + cut[j][i] = cut[i][j]; + cutT[j][i] = cutT[i][j]; + a0[j][i] = a0[i][j]; + gamma[j][i] = gamma[i][j]; + power[j][i] = power[i][j]; + kappa[j][i] = kappa[i][j]; + powerT[j][i]= powerT[i][j]; + + if(power_flag) + for (int k = 0; k < 4; k++) + sc[j][i][k] = sc[i][j][k]; + + if(kappa_flag) + for (int k = 0; k < 4; k++) + kc[j][i][k] = kc[i][j][k]; + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairEDPD::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&a0[i][j],sizeof(double),1,fp); + fwrite(&gamma[i][j],sizeof(double),1,fp); + fwrite(&power[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + fwrite(&kappa[i][j],sizeof(double),1,fp); + fwrite(&powerT[i][j],sizeof(double),1,fp); + fwrite(&cutT[i][j],sizeof(double),1,fp); + if(power_flag) + for (int k = 0; k < 4; k++) + fwrite(&sc[i][j][k],sizeof(double),1,fp); + + if(kappa_flag) + for (int k = 0; k < 4; k++) + fwrite(&kc[i][j][k],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairEDPD::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int me = comm->me; + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&a0[i][j],sizeof(double),1,fp); + fread(&gamma[i][j],sizeof(double),1,fp); + fread(&power[i][j],sizeof(double),1,fp); + fread(&cut[i][j],sizeof(double),1,fp); + fread(&kappa[i][j],sizeof(double),1,fp); + fread(&powerT[i][j],sizeof(double),1,fp); + fread(&cutT[i][j],sizeof(double),1,fp); + if(power_flag) + for (int k = 0; k < 4; k++) + fread(&sc[i][j][k],sizeof(double),1,fp); + + if(kappa_flag) + for (int k = 0; k < 4; k++) + fread(&kc[i][j][k],sizeof(double),1,fp); + } + MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&power[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&kappa[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&powerT[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutT[i][j],1,MPI_DOUBLE,0,world); + if(power_flag) + for (int k = 0; k < 4; k++) + MPI_Bcast(&sc[i][j][k],1,MPI_DOUBLE,0,world); + + if(kappa_flag) + for (int k = 0; k < 4; k++) + MPI_Bcast(&kc[i][j][k],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairEDPD::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&seed,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairEDPD::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_global,sizeof(double),1,fp); + fread(&seed,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&seed,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + + // initialize Marsaglia RNG with processor-unique seed + // same seed that pair_style command initially specified + + if (random) delete random; + random = new RanMars(lmp,seed + comm->me); + if (randomT) delete randomT; + randomT = new RanMars(lmp,seed + comm->me); +} + +/* ---------------------------------------------------------------------- */ + +double PairEDPD::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_dpd, double &fforce) +{ + double r,rinv,wc,phi; + double *T = atom->edpd_temp; + + r = sqrt(rsq); + if (r < EPSILON) { + fforce = 0.0; + return 0.0; + } + double T_ij = 0.5*(T[i]+T[j]); + rinv = 1.0/r; + wc = 1.0 - r/cut[itype][jtype]; + fforce = a0[itype][jtype]*T_ij*wc*factor_dpd*rinv; + + phi = 0.5*a0[itype][jtype]*T_ij*cut[itype][jtype]*wc*wc; + return factor_dpd*phi; +} diff --git a/src/USER-MESO/pair_edpd.h b/src/USER-MESO/pair_edpd.h new file mode 100644 index 0000000000..9ab0ad9670 --- /dev/null +++ b/src/USER-MESO/pair_edpd.h @@ -0,0 +1,85 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(edpd,PairEDPD) + +#else + +#ifndef LMP_PAIR_EDPD_H +#define LMP_PAIR_EDPD_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairEDPD : public Pair { + public: + PairEDPD(class LAMMPS *); + virtual ~PairEDPD(); + virtual void compute(int, int); + virtual void settings(int, char **); + virtual void coeff(int, char **); + void init_style(); + double init_one(int, int); + virtual void write_restart(FILE *); + virtual void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + double single(int, int, int, int, double, double, double, double &); + + protected: + double cut_global; + int seed; + double **cut,**cutT; + double **a0,**gamma; + double **power; + double **slope; + double **kappa; + double **powerT; + int power_flag, kappa_flag; + double ***sc,***kc; + class RanMars *random; + class RanMars *randomT; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +W: Pair tdpd needs newton pair on for momentum conservation + +Self-explanatory. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/USER-MESO/pair_mdpd.cpp b/src/USER-MESO/pair_mdpd.cpp new file mode 100644 index 0000000000..bf78ea5af7 --- /dev/null +++ b/src/USER-MESO/pair_mdpd.cpp @@ -0,0 +1,425 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Zhen Li (Brown University) + Email: zhen_li@brown.edu +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "pair_mdpd.h" +#include "atom.h" +#include "atom_vec.h" +#include "comm.h" +#include "update.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "random_mars.h" +#include "citeme.h" +#include "memory.h" +#include "error.h" +#include + +using namespace LAMMPS_NS; + +#define EPSILON 1.0e-10 + +static const char cite_pair_mdpd[] = + "pair mdpd command:\n\n" + "@Article{ZLi2013_POF,\n" + " author = {Li, Z. and Hu, G.H. and Wang, Z.L. and Ma Y.B. and Zhou, Z.W.},\n" + " title = {Three dimensional flow structures in a moving droplet on substrate: a dissipative particle dynamics study},\n" + " journal = {Physics of Fluids},\n" + " year = {2013},\n" + " volume = {25},\n" + " pages = {072103}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +PairMDPD::PairMDPD(LAMMPS *lmp) : Pair(lmp) +{ + if (lmp->citeme) lmp->citeme->add(cite_pair_mdpd); + + writedata = 1; + random = NULL; +} + +/* ---------------------------------------------------------------------- */ + +PairMDPD::~PairMDPD() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut); + memory->destroy(cut_r); + memory->destroy(A_att); + memory->destroy(B_rep); + memory->destroy(gamma); + memory->destroy(sigma); + } + if (random) delete random; +} + +/* ---------------------------------------------------------------------- */ + +void PairMDPD::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double rsq,r,rinv,dot,wc,wc_r, wr,randnum,factor_dpd; + int *ilist,*jlist,*numneigh,**firstneigh; + double rhoi, rhoj; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double *rho= atom->rho; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double dtinvsqrt = 1.0/sqrt(update->dt); + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + vxtmp = v[i][0]; + vytmp = v[i][1]; + vztmp = v[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + rhoi = rho[i]; + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in MDPD systems + rinv = 1.0/r; + delvx = vxtmp - v[j][0]; + delvy = vytmp - v[j][1]; + delvz = vztmp - v[j][2]; + dot = delx*delvx + dely*delvy + delz*delvz; + + wc = 1.0 - r/cut[itype][jtype]; + wc_r = 1.0 - r/cut_r[itype][jtype]; + wc_r = MAX(wc_r,0.0); + wr = wc; + + rhoj = rho[j]; + randnum = random->gaussian(); + + // conservative force = A_att * wc + B_rep*(rhoi+rhoj)*wc_r + // drag force = -gamma * wr^2 * (delx dot delv) / r + // random force = sigma * wr * rnd * dtinvsqrt; + + fpair = A_att[itype][jtype]*wc + B_rep[itype][jtype]*(rhoi+rhoj)*wc_r; + fpair -= gamma[itype][jtype]*wr*wr*dot*rinv; + fpair += sigma[itype][jtype]*wr*randnum*dtinvsqrt; + fpair *= factor_dpd*rinv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + // unshifted eng of conservative term: + // eng shifted to 0.0 at cutoff + evdwl = 0.5*A_att[itype][jtype]*cut[itype][jtype] * wr*wr + 0.5*B_rep[itype][jtype]*cut_r[itype][jtype]*(rhoi+rhoj)*wc_r*wc_r; + evdwl *= factor_dpd; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz); + } + } + } + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairMDPD::allocate() +{ + int i,j; + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (i = 1; i <= n; i++) + for (j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(cut_r,n+1,n+1,"pair:cut_r"); + memory->create(A_att,n+1,n+1,"pair:A_att"); + memory->create(B_rep,n+1,n+1,"pair:B_rep"); + memory->create(gamma,n+1,n+1,"pair:gamma"); + memory->create(sigma,n+1,n+1,"pair:sigma"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairMDPD::settings(int narg, char **arg) +{ + if (narg != 3) error->all(FLERR,"Illegal pair_style command"); + + temperature = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); + seed = force->inumeric(FLERR,arg[2]); + + // initialize Marsaglia RNG with processor-unique seed + + if (seed <= 0 ) { + struct timespec time; + clock_gettime( CLOCK_REALTIME, &time ); + seed = time.tv_nsec; // if seed is non-positive, get the current time as the seed + } + delete random; + random = new RanMars(lmp,(seed + comm->me) % 900000000); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairMDPD::coeff(int narg, char **arg) +{ + if(narg != 7 ) error->all(FLERR,"Incorrect args for pair coefficients\n itype jtype A B gamma cutA cutB"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double A_one = force->numeric(FLERR,arg[2]); + double B_one = force->numeric(FLERR,arg[3]); + double gamma_one = force->numeric(FLERR,arg[4]); + double cut_one = force->numeric(FLERR,arg[5]); + double cut_two = force->numeric(FLERR,arg[6]); + + if(cut_one < cut_two) error->all(FLERR,"Incorrect args for pair coefficients\n cutA should be larger than cutB."); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + A_att[i][j] = A_one; + B_rep[i][j] = B_one; + gamma[i][j] = gamma_one; + cut[i][j] = cut_one; + cut_r[i][j] = cut_two; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairMDPD::init_style() +{ + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair mdpd requires ghost atoms store velocity"); + + // if newton off, forces between atoms ij will be double computed + // using different random numbers + + if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, + "Pair mdpd needs newton pair on for momentum conservation"); + + neighbor->request(this,instance_me); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairMDPD::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + sigma[i][j] = sqrt(2.0*force->boltz*temperature*gamma[i][j]); + + cut[j][i] = cut[i][j]; + cut_r[j][i] = cut_r[i][j]; + A_att[j][i] = A_att[i][j]; + B_rep[j][i] = B_rep[i][j]; + gamma[j][i] = gamma[i][j]; + sigma[j][i] = sigma[i][j]; + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairMDPD::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&A_att[i][j],sizeof(double),1,fp); + fwrite(&B_rep[i][j],sizeof(double),1,fp); + fwrite(&gamma[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + fwrite(&cut_r[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairMDPD::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&A_att[i][j],sizeof(double),1,fp); + fread(&B_rep[i][j],sizeof(double),1,fp); + fread(&gamma[i][j],sizeof(double),1,fp); + fread(&cut[i][j],sizeof(double),1,fp); + fread(&cut_r[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&A_att[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&B_rep[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_r[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairMDPD::write_restart_settings(FILE *fp) +{ + fwrite(&temperature,sizeof(double),1,fp); + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&seed,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairMDPD::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&temperature,sizeof(double),1,fp); + fread(&cut_global,sizeof(double),1,fp); + fread(&seed,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&seed,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + + // initialize Marsaglia RNG with processor-unique seed + // same seed that pair_style command initially specified + + if (random) delete random; + random = new RanMars(lmp,seed + comm->me); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairMDPD::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g\n",i,A_att[i][i],B_rep[i][i],gamma[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairMDPD::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g %g\n",i,j,A_att[i][j],B_rep[i][j],gamma[i][j],cut[i][j],cut_r[i][j]); +} + diff --git a/src/USER-MESO/pair_mdpd.h b/src/USER-MESO/pair_mdpd.h new file mode 100644 index 0000000000..ea0389c7fe --- /dev/null +++ b/src/USER-MESO/pair_mdpd.h @@ -0,0 +1,84 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(mdpd,PairMDPD) + +#else + +#ifndef LMP_PAIR_MDPD_H +#define LMP_PAIR_MDPD_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairMDPD : public Pair { + public: + PairMDPD(class LAMMPS *); + virtual ~PairMDPD(); + virtual void compute(int, int); + virtual void settings(int, char **); + virtual void coeff(int, char **); + void init_style(); + double init_one(int, int); + virtual void write_restart(FILE *); + virtual void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + virtual void write_data(FILE *); + virtual void write_data_all(FILE *); + + protected: + double cut_global,temperature; + int seed; + double **cut, **cut_r; + double **A_att,**B_rep; + double **gamma,**sigma; + class RanMars *random; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair dpd requires ghost atoms store velocity + +Use the comm_modify vel yes command to enable this. + +W: Pair dpd needs newton pair on for momentum conservation + +Self-explanatory. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/USER-MESO/pair_mdpd_rhosum.cpp b/src/USER-MESO/pair_mdpd_rhosum.cpp new file mode 100644 index 0000000000..9c4d6f804f --- /dev/null +++ b/src/USER-MESO/pair_mdpd_rhosum.cpp @@ -0,0 +1,267 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +/*----------------------------------------------------------------------- + This is a Child Class PairMDPD for taking care of density summation + before the force calculation. + The code uses 3D Lucy kernel, it can be modified for other kernels. + + Contributing author: Zhen Li (Brown University) +------------------------------------------------------------------------- */ + +#include +#include +#include "pair_mdpd_rhosum.h" +#include "atom.h" +#include "force.h" +#include "comm.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "memory.h" +#include "error.h" +#include "neighbor.h" +#include "update.h" +#include "domain.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairMDPDRhoSum::PairMDPDRhoSum(LAMMPS *lmp) : Pair(lmp) +{ + restartinfo = 0; + + // set comm size needed by this Pair + + comm_forward = 1; + first = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairMDPDRhoSum::~PairMDPDRhoSum() { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut); + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style + ------------------------------------------------------------------------- */ + +void PairMDPDRhoSum::init_style() { + // need a full neighbor list + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; +} + +/* ---------------------------------------------------------------------- */ + +void PairMDPDRhoSum::compute(int eflag, int vflag) { + int i, j, ii, jj, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz; + double r, rsq, h, ih, ihsq; + int *jlist; + double wf; + // neighbor list variables + int inum, *ilist, *numneigh, **firstneigh; + + if (eflag || vflag) + ev_setup(eflag, vflag); + else + evflag = vflag_fdotr = 0; + + double **x = atom->x; + double *rho = atom->rho; + int *type = atom->type; + double *mass = atom->mass; + + // check consistency of pair coefficients + if (first) { + for (i = 1; i <= atom->ntypes; i++) + for (j = 1; i <= atom->ntypes; i++) + if (cutsq[i][j] > 0.0) + if (!setflag[i][i] || !setflag[j][j]) + if (comm->me == 0) + printf("mDPD particle types %d and %d interact, but not all of their single particle properties are set.\n", i, j); + + first = 0; + } + + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // recompute density + // we use a full neighborlist here + + // initialize density with zero self-contribution, + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itype = type[i]; + + h = cut[itype][itype]; + // Lucy kernel, 3d + wf = 2.0889086280811262819e0 / (h * h * h); + rho[i] = 0; + } + + // add density at each atom via kernel function overlap + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + jtype = type[j]; + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + + if (rsq < cutsq[itype][jtype]) { + h = cut[itype][jtype]; + ih = 1.0 / h; + ihsq = ih * ih; + + // Lucy kernel, 3d + r = sqrt(rsq); + wf = (h - r) * ihsq; + wf = 2.0889086280811262819e0 * (h + 3. * r) * wf * wf * wf * ih; + rho[i] += mass[jtype]*wf; + } + } + } + + // communicate densities + comm->forward_comm_pair(this); +} + +/* ---------------------------------------------------------------------- + allocate all arrays + ------------------------------------------------------------------------- */ + +void PairMDPDRhoSum::allocate() { + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag, n + 1, n + 1, "pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); + + memory->create(cut, n + 1, n + 1, "pair:cut"); +} + +/* ---------------------------------------------------------------------- + global settings + ------------------------------------------------------------------------- */ + +void PairMDPDRhoSum::settings(int narg, char **arg) { + if (narg != 0) + error->all(FLERR,"Illegal number of setting arguments for pair_style mdpd/rhosum"); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs + ------------------------------------------------------------------------- */ + +void PairMDPDRhoSum::coeff(int narg, char **arg) { + if (narg != 3) + error->all(FLERR,"Incorrect number of args for mdpd/rhosum coefficients"); + if (!allocated) + allocate(); + + int ilo, ihi, jlo, jhi; + force->bounds(FLERR,arg[0], atom->ntypes, ilo, ihi); + force->bounds(FLERR,arg[1], atom->ntypes, jlo, jhi); + + double cut_one = force->numeric(FLERR,arg[2]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) + error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i + ------------------------------------------------------------------------- */ + +double PairMDPDRhoSum::init_one(int i, int j) { + if (setflag[i][j] == 0) { + error->all(FLERR,"All pair mdpd/rhosum coeffs are not set"); + } + + cut[j][i] = cut[i][j]; + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- */ + +double PairMDPDRhoSum::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, double &fforce) { + fforce = 0.0; + + return 0.0; +} + +/* ---------------------------------------------------------------------- */ + +int PairMDPDRhoSum::pack_forward_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) { + int i, j, m; + double *rho = atom->rho; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = rho[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void PairMDPDRhoSum::unpack_forward_comm(int n, int first, double *buf) { + int i, m, last; + double *rho = atom->rho; + + m = 0; + last = first + n; + for (i = first; i < last; i++) + rho[i] = buf[m++]; +} diff --git a/src/USER-MESO/pair_mdpd_rhosum.h b/src/USER-MESO/pair_mdpd_rhosum.h new file mode 100644 index 0000000000..a972ec7ccf --- /dev/null +++ b/src/USER-MESO/pair_mdpd_rhosum.h @@ -0,0 +1,50 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(mdpd/rhosum,PairMDPDRhoSum) + +#else + +#ifndef LMP_PAIR_MDPD_RHOSUM_H +#define LMP_PAIR_MDPD_RHOSUM_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairMDPDRhoSum : public Pair { + public: + PairMDPDRhoSum(class LAMMPS *); + virtual ~PairMDPDRhoSum(); + void init_style(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + virtual double init_one(int, int); + virtual double single(int, int, int, int, double, double, double, double &); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + + protected: + double **cut; + int first; + + void allocate(); +}; + +} + +#endif +#endif diff --git a/src/USER-MESO/pair_tdpd.cpp b/src/USER-MESO/pair_tdpd.cpp new file mode 100644 index 0000000000..22c856ee3f --- /dev/null +++ b/src/USER-MESO/pair_tdpd.cpp @@ -0,0 +1,477 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Zhen Li (Brown University) + Email: zhen_li@brown.edu +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "pair_tdpd.h" +#include "atom.h" +#include "atom_vec.h" +#include "comm.h" +#include "update.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "random_mars.h" +#include "citeme.h" +#include "memory.h" +#include "error.h" +#include + +using namespace LAMMPS_NS; + +#define MIN(A,B) ((A) < (B) ? (A) : (B)) +#define MAX(A,B) ((A) > (B) ? (A) : (B)) + +#define EPSILON 1.0e-10 + +static const char cite_pair_tdpd[] = + "pair tdpd command:\n\n" + "@Article{ZLi2015_JCP,\n" + " author = {Li, Z. and Yazdani, A. and Tartakovsky, A. and Karniadakis, G.E.},\n" + " title = {Transport dissipative particle dynamics model for mesoscopic advection-diffusion-reaction problems},\n" + " journal = {The Journal of Chemical Physics},\n" + " year = {2015},\n" + " volume = {143},\n" + " pages = {014101}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +PairTDPD::PairTDPD(LAMMPS *lmp) : Pair(lmp) +{ + if (lmp->citeme) lmp->citeme->add(cite_pair_tdpd); + cc_species = atom->cc_species; + + writedata = 1; + random = NULL; +} + +/* ---------------------------------------------------------------------- */ + +PairTDPD::~PairTDPD() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut); + memory->destroy(cutcc); + + memory->destroy(a0); + memory->destroy(gamma); + memory->destroy(sigma); + + memory->destroy(power); + memory->destroy(kappa); + memory->destroy(epsilon); + memory->destroy(powercc); + } + + if (random) delete random; +} + +/* ---------------------------------------------------------------------- */ + +void PairTDPD::compute(int eflag, int vflag) +{ + double evdwl = 0.0; + double fpair; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double **cc = atom->cc; + double **cc_flux = atom->cc_flux; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double dtinvsqrt = 1.0/sqrt(update->dt); + + int inum = list->inum; + int *ilist = list->ilist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + double xtmp = x[i][0]; + double ytmp = x[i][1]; + double ztmp = x[i][2]; + double vxtmp = v[i][0]; + double vytmp = v[i][1]; + double vztmp = v[i][2]; + int itype = type[i]; + int *jlist = firstneigh[i]; + int jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + double factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + double delx = xtmp - x[j][0]; + double dely = ytmp - x[j][1]; + double delz = ztmp - x[j][2]; + double rsq = delx*delx + dely*dely + delz*delz; + int jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + double r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + double rinv = 1.0/r; + double delvx = vxtmp - v[j][0]; + double delvy = vytmp - v[j][1]; + double delvz = vztmp - v[j][2]; + double dot = delx*delvx + dely*delvy + delz*delvz; + double wc = 1.0 - r/cut[itype][jtype]; + wc = MAX(0,MIN(1.0,wc)); + double wr = pow(wc, 0.5*power[itype][jtype]); + double randnum = random->gaussian(); + + // conservative force = a0 * wc + // drag force = -gamma * wr^2 * (delx dot delv) / r + // random force = sigma * wr^(power/2) * rnd * dtinvsqrt; + + double fpair = a0[itype][jtype]*wc; + fpair -= gamma[itype][jtype]*wr*wr*dot*rinv; + fpair += sigma[itype][jtype]*wr*randnum*dtinvsqrt; + fpair *= factor_dpd*rinv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + + // chemical concentration transport + if( r < cutcc[itype][jtype]) { + for(int k=0; kgaussian(); + randnum = MAX(-5.0,MIN(randnum,5.0)); + double dQc = -kappa[itype][jtype][k] * wcr*wcr *(cc[i][k]-cc[j][k]); + double dQr = epsilon[itype][jtype][k] *wcr* (cc[i][k]+cc[j][k]) *randnum*dtinvsqrt; + cc_flux[i][k] += (dQc + dQr); + if (newton_pair || j < nlocal) + cc_flux[j][k] -= ( dQc + dQr ); + } + } + //----------------------------------------------------------- + + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wc*wc; + evdwl *= factor_dpd; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairTDPD::allocate() +{ + int i,j; + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (i = 1; i <= n; i++) + for (j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(cutcc,n+1,n+1,"pair:cutcc"); + memory->create(a0,n+1,n+1,"pair:a0"); + memory->create(gamma,n+1,n+1,"pair:gamma"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(power,n+1,n+1,"pair:power"); + memory->create(kappa,n+1,n+1,cc_species,"pair:kappa"); + memory->create(epsilon,n+1,n+1,cc_species,"pair:epsilon"); + memory->create(powercc,n+1,n+1,cc_species,"pair:powercc"); + + for (i = 0; i <= atom->ntypes; i++) + for (j = 0; j <= atom->ntypes; j++) + sigma[i][j] = gamma[i][j] = 0.0; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairTDPD::settings(int narg, char **arg) +{ + if (narg != 3) error->all(FLERR,"Illegal pair_style command"); + + temperature = force->numeric(FLERR,arg[0]); + cut_global = force->numeric(FLERR,arg[1]); + seed = force->inumeric(FLERR,arg[2]); + + // initialize Marsaglia RNG with processor-unique seed + + if (seed <= 0 ) { + struct timespec time; + clock_gettime( CLOCK_REALTIME, &time ); + seed = time.tv_nsec; // if seed is non-positive, get the current time as the seed + } + delete random; + random = new RanMars(lmp,(seed + comm->me) % 900000000); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) + cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairTDPD::coeff(int narg, char **arg) +{ + if (narg != 7 + 3*cc_species) + error->all(FLERR,"Incorrect args for pair tdpd coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double a0_one = force->numeric(FLERR,arg[2]); + double gamma_one = force->numeric(FLERR,arg[3]); + double power_one = force->numeric(FLERR,arg[4]); + double cut_one = force->numeric(FLERR,arg[5]); + double cutcc_one = force->numeric(FLERR,arg[6]); + double kappa_one[cc_species],epsilon_one[cc_species],powercc_one[cc_species]; + for(int k=0; knumeric(FLERR,arg[7+3*k]); + epsilon_one[k] = force->numeric(FLERR,arg[8+3*k]); + powercc_one[k] = force->numeric(FLERR,arg[9+3*k]); + } + + int count = 0; + for (int i = ilo; i <= ihi; i++) + for (int j = MAX(jlo,i); j <= jhi; j++) { + a0[i][j] = a0_one; + gamma[i][j] = gamma_one; + power[i][j] = power_one; + cut[i][j] = cut_one; + cutcc[i][j] = cutcc_one; + for(int k=0; kall(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairTDPD::init_style() +{ + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair tdpd requires ghost atoms store velocity"); + + // if newton off, forces between atoms ij will be double computed + // using different random numbers + + if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, + "Pair tdpd needs newton pair on for momentum conservation"); + + neighbor->request(this,instance_me); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairTDPD::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + sigma[i][j] = sqrt(2.0*force->boltz*temperature*gamma[i][j]); + + cut[j][i] = cut[i][j]; + cutcc[j][i] = cutcc[i][j]; + a0[j][i] = a0[i][j]; + gamma[j][i] = gamma[i][j]; + sigma[j][i] = sigma[i][j]; + power[j][i] = power[i][j]; + for(int k=0; kntypes; i++) + for (int j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&a0[i][j],sizeof(double),1,fp); + fwrite(&gamma[i][j],sizeof(double),1,fp); + fwrite(&power[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + fwrite(&cutcc[i][j],sizeof(double),1,fp); + for(int k=0; kme; + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&a0[i][j],sizeof(double),1,fp); + fread(&gamma[i][j],sizeof(double),1,fp); + fread(&power[i][j],sizeof(double),1,fp); + fread(&cut[i][j],sizeof(double),1,fp); + fread(&cutcc[i][j],sizeof(double),1,fp); + for(int k=0; kme == 0) { + fread(&temperature,sizeof(double),1,fp); + fread(&cut_global,sizeof(double),1,fp); + fread(&seed,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&seed,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + + // initialize Marsaglia RNG with processor-unique seed + // same seed that pair_style command initially specified + + if (random) delete random; + random = new RanMars(lmp,seed + comm->me); +} + +/* ---------------------------------------------------------------------- */ + +double PairTDPD::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_dpd, double &fforce) +{ + double r,rinv,wc,phi; + + r = sqrt(rsq); + if (r < EPSILON) { + fforce = 0.0; + return 0.0; + } + + rinv = 1.0/r; + wc = 1.0 - r/cut[itype][jtype]; + fforce = a0[itype][jtype]*wc*factor_dpd*rinv; + + phi = 0.5*a0[itype][jtype]*cut[itype][jtype]*wc*wc; + return factor_dpd*phi; +} diff --git a/src/USER-MESO/pair_tdpd.h b/src/USER-MESO/pair_tdpd.h new file mode 100644 index 0000000000..9245308d38 --- /dev/null +++ b/src/USER-MESO/pair_tdpd.h @@ -0,0 +1,81 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(tdpd,PairTDPD) + +#else + +#ifndef LMP_PAIR_TDPD_H +#define LMP_PAIR_TDPD_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairTDPD : public Pair { + public: + PairTDPD(class LAMMPS *); + virtual ~PairTDPD(); + virtual void compute(int, int); + virtual void settings(int, char **); + virtual void coeff(int, char **); + void init_style(); + double init_one(int, int); + virtual void write_restart(FILE *); + virtual void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + double single(int, int, int, int, double, double, double, double &); + + protected: + double cut_global,temperature; + int seed,cc_species; + double **cut,**cutcc; + double **a0,**gamma,**sigma; + double **power; + double ***kappa,***epsilon; + double ***powercc; + class RanMars *random; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +W: Pair tdpd needs newton pair on for momentum conservation + +Self-explanatory. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/atom.cpp b/src/atom.cpp index e46b1a7242..d4c00bc0a5 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -105,6 +105,11 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) dpdTheta = NULL; ssaAIR = NULL; + // USER-MESO + + cc = cc_flux = NULL; + edpd_temp = edpd_flux = edpd_cv = NULL; + // USER-SMD contact_radius = NULL; @@ -169,7 +174,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) cs_flag = csforce_flag = vforce_flag = etag_flag = 0; rho_flag = e_flag = cv_flag = vest_flag = 0; - dpd_flag = 0; + dpd_flag = edpd_flag = tdpd_flag = 0; // USER-SMD @@ -302,6 +307,12 @@ Atom::~Atom() memory->destroy(duChem); memory->destroy(ssaAIR); + memory->destroy(cc); + memory->destroy(cc_flux); + memory->destroy(edpd_temp); + memory->destroy(edpd_flux); + memory->destroy(edpd_cv); + memory->destroy(nspecial); memory->destroy(special); @@ -2194,6 +2205,7 @@ void *Atom::extract(char *name) if (strcmp(name, "damage") == 0) return (void *) damage; if (strcmp(name,"dpdTheta") == 0) return (void *) dpdTheta; + if (strcmp(name,"edpd_temp") == 0) return (void *) edpd_temp; return NULL; } diff --git a/src/atom.h b/src/atom.h index 0f84c8242f..29a1c5d69e 100644 --- a/src/atom.h +++ b/src/atom.h @@ -95,6 +95,13 @@ class Atom : protected Pointers { int nspecies_dpd; int *ssaAIR; // Shardlow Splitting Algorithm Active Interaction Region number + // USER-MESO package + + double **cc, **cc_flux; // cc = chemical concentration + double *edpd_temp,*edpd_flux; // temperature and heat flux + double *edpd_cv; // heat capacity + int cc_species; + // molecular info int **nspecial; // 0,1,2 = cumulative # of 1-2,1-3,1-4 neighs @@ -138,7 +145,7 @@ class Atom : protected Pointers { int vfrac_flag,spin_flag,eradius_flag,ervel_flag,erforce_flag; int cs_flag,csforce_flag,vforce_flag,ervelforce_flag,etag_flag; int rho_flag,e_flag,cv_flag,vest_flag; - int dpd_flag; + int dpd_flag,edpd_flag,tdpd_flag; // USER-SMD package diff --git a/src/set.cpp b/src/set.cpp index 59625b7e6c..2b1c0edee2 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -41,11 +41,12 @@ using namespace LAMMPS_NS; using namespace MathConst; enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT}; + enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,LENGTH,TRI, DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA, DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER, - MESO_E,MESO_CV,MESO_RHO,SMD_MASS_DENSITY,SMD_CONTACT_RADIUS,DPDTHETA, - INAME,DNAME}; + MESO_E,MESO_CV,MESO_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY, + SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME}; #define BIG INT_MAX @@ -419,6 +420,46 @@ void Set::command(int narg, char **arg) set(MESO_RHO); iarg += 2; + } else if (strcmp(arg[iarg],"edpd/temp") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0; + else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1); + else { + dvalue = force->numeric(FLERR,arg[iarg+1]); + if (dvalue < 0.0) error->all(FLERR,"Illegal set command"); + } + if (!atom->edpd_flag) + error->all(FLERR,"Cannot set edpd/temp for this atom style"); + set(EDPD_TEMP); + iarg += 2; + + } else if (strcmp(arg[iarg],"edpd/cv") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0; + else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1); + else { + dvalue = force->numeric(FLERR,arg[iarg+1]); + if (dvalue < 0.0) error->all(FLERR,"Illegal set command"); + } + if (!atom->edpd_flag) + error->all(FLERR,"Cannot set edpd/cv for this atom style"); + set(EDPD_CV); + iarg += 2; + + } else if (strcmp(arg[iarg],"cc") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal set command"); + if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0; + else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1); + else { + cc_index = force->inumeric(FLERR,arg[iarg+1]); + dvalue = force->numeric(FLERR,arg[iarg+2]); + if (cc_index < 1) error->all(FLERR,"Illegal set command"); + } + if (!atom->tdpd_flag) + error->all(FLERR,"Cannot set cc for this atom style"); + set(CC); + iarg += 3; + } else if (strcmp(arg[iarg],"smd/mass/density") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1); @@ -476,14 +517,28 @@ void Set::command(int narg, char **arg) } else error->all(FLERR,"Illegal set command"); // statistics + // for CC option, include species index MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world); if (comm->me == 0) { - if (screen) fprintf(screen," %d settings made for %s\n", - allcount,arg[origarg]); - if (logfile) fprintf(logfile," %d settings made for %s\n", - allcount,arg[origarg]); + + if (screen) { + if (strcmp(arg[origarg],"cc") == 0) + fprintf(screen," %d settings made for %s index %s\n", + allcount,arg[origarg],arg[origarg+1]); + else + fprintf(screen," %d settings made for %s\n", + allcount,arg[origarg]); + } + if (logfile) { + if (strcmp(arg[origarg],"cc") == 0) + fprintf(logfile," %d settings made for %s index %s\n", + allcount,arg[origarg],arg[origarg+1]); + else + fprintf(logfile," %d settings made for %s\n", + allcount,arg[origarg]); + } } } @@ -663,6 +718,11 @@ void Set::set(int keyword) else if (keyword == MESO_E) atom->e[i] = dvalue; else if (keyword == MESO_CV) atom->cv[i] = dvalue; else if (keyword == MESO_RHO) atom->rho[i] = dvalue; + + else if (keyword == EDPD_TEMP) atom->edpd_temp[i] = dvalue; + else if (keyword == EDPD_CV) atom->edpd_cv[i] = dvalue; + else if (keyword == CC) atom->cc[i][cc_index-1] = dvalue; + else if (keyword == SMD_MASS_DENSITY) { // set mass from volume and supplied mass density atom->rmass[i] = atom->vfrac[i] * dvalue; diff --git a/src/set.h b/src/set.h index dfb06a2e12..5584e228ba 100644 --- a/src/set.h +++ b/src/set.h @@ -35,7 +35,8 @@ class Set : protected Pointers { int style,ivalue,newtype,count,index_custom; int ximage,yimage,zimage,ximageflag,yimageflag,zimageflag; double dvalue,xvalue,yvalue,zvalue,wvalue,fraction; - + int cc_index; + int varflag,varflag1,varflag2,varflag3,varflag4; int ivar1,ivar2,ivar3,ivar4; double *vec1,*vec2,*vec3,*vec4; -- GitLab From aa1ce09b126414f3292a00992420511a8777fde7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Aug 2017 20:03:47 -0400 Subject: [PATCH 272/337] more cleanup, checks and generalization of QEQ parameter file parsing --- src/QEQ/fix_qeq.cpp | 39 ++++++++++++++++++++++----------------- 1 file changed, 22 insertions(+), 17 deletions(-) diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 38bfec8b96..757eae5dd2 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -692,11 +692,13 @@ void FixQEq::vector_add( double* dest, double c, double* v, int k ) void FixQEq::read_file(char *file) { - int itype,ntypes; + int i; int params_per_line = 6; char **words = new char*[params_per_line+1]; - ntypes = atom->ntypes; + int ntypes = atom->ntypes; + int *setflag = new int[ntypes+1]; + for (i=0; i < params_per_line; ++i) setflag[i] = 0; memory->create(chi,ntypes+1,"qeq:chi"); memory->create(eta,ntypes+1,"qeq:eta"); @@ -719,10 +721,10 @@ void FixQEq::read_file(char *file) // read each line out of file, skipping blank lines or leading '#' // store line of params if all 3 element tags are in element list - int n,nwords,ielement,eof; + int n,nwords,eof,nlo,nhi; char line[MAXLINE],*ptr; - eof = ielement = 0; + eof = 0; while (1) { if (comm->me == 0) { @@ -737,10 +739,6 @@ void FixQEq::read_file(char *file) MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - ielement ++; - if (ielement > ntypes) - error->all(FLERR,"Invalid fix qeq parameter file"); - // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; @@ -752,21 +750,28 @@ void FixQEq::read_file(char *file) if (nwords < 6) error->all(FLERR,"Invalid fix qeq parameter file"); - // words = ptrs to first 6 words in line for (n=0, words[n] = strtok(line," \t\n\r\f"); n < 6; words[++n] = strtok(NULL," \t\n\r\f")); - itype = force->inumeric(FLERR,words[0]); - if ((itype < 1) || (itype > atom->ntypes)) - error->all(FLERR,"Invalid fix qeq parameter file"); - chi[itype] = force->numeric(FLERR,words[1]); - eta[itype] = force->numeric(FLERR,words[2]); - gamma[itype] = force->numeric(FLERR,words[3]); - zeta[itype] = force->numeric(FLERR,words[4]); - zcore[itype] = force->numeric(FLERR,words[5]); + force->bounds(FLERR,words[0],ntypes,nlo,nhi); + for (n=nlo; n <=nhi; ++n) { + chi[n] = force->numeric(FLERR,words[1]); + eta[n] = force->numeric(FLERR,words[2]); + gamma[n] = force->numeric(FLERR,words[3]); + zeta[n] = force->numeric(FLERR,words[4]); + zcore[n] = force->numeric(FLERR,words[5]); + setflag[n] = 1; + } } + + // check if all types are set + for (n=1; n <= ntypes; ++n) + if (setflag[n] == 0) + error->all(FLERR,"Invalid fix qeq parameter file"); + delete [] words; + delete [] setflag; } -- GitLab From c5ce3ffe60e40f186cb8b63b4233ccfed7d229dd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Aug 2017 09:18:04 -0400 Subject: [PATCH 273/337] use list of bonds per atom instead of bondlist, as that will work with shake as well --- src/compute_fragment_atom.cpp | 29 ++++++++++------------------- 1 file changed, 10 insertions(+), 19 deletions(-) diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index 02a0b8e7dc..5024ada4f4 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -90,9 +90,6 @@ void ComputeFragmentAtom::compute_peratom() vector_atom = fragmentID; } - int nbondlist = neighbor->nbondlist; - int **bondlist = neighbor->bondlist; - // if group is dynamic, insure ghost atom masks are current if (group->dynamic[igroup]) { @@ -100,21 +97,17 @@ void ComputeFragmentAtom::compute_peratom() comm->forward_comm_compute(this); } - // every bond starts in its own fragment, - // with fragmentID = MIN(b1atomID,b2atomID) - // only bonds wholly contained in the group are considered + // each atom starts in its own fragment, + int nlocal = atom->nlocal; tagint *tag = atom->tag; int *mask = atom->mask; + int *num_bond = atom->num_bond; + tagint **bond_atom = atom->bond_atom; - for (i = 0; i < nbondlist; i++) { - const int b1 = bondlist[i][0]; - const int b2 = bondlist[i][1]; - - if ((mask[b1] & groupbit) && (mask[b2] & groupbit)) - fragmentID[b1] = fragmentID[b2] = MIN(tag[b1],tag[b2]); - else fragmentID[b1] = fragmentID[b2] = 0; - } + for (i = 0; i < nlocal + atom->nghost; i++) + if (mask[i] & groupbit) fragmentID[i] = tag[i]; + else fragmentID[i] = 0; // loop until no more changes on any proc: // acquire fragmentIDs of ghost atoms @@ -124,9 +117,6 @@ void ComputeFragmentAtom::compute_peratom() // then check if any proc made changes commflag = 1; - int nlocal = atom->nlocal; - int *num_bond = atom->num_bond; - tagint **bond_atom = atom->bond_atom; int change,done,anychange; @@ -138,9 +128,10 @@ void ComputeFragmentAtom::compute_peratom() done = 1; for (i = 0; i < nlocal; i++) { if (!(mask[i] & groupbit)) continue; - + for (j = 0; j < num_bond[i]; j++) { - k = bond_atom[i][j]; + k = atom->map(bond_atom[i][j]); + if (k < 0) continue; if (!(mask[k] & groupbit)) continue; if (fragmentID[i] == fragmentID[k]) continue; -- GitLab From 35fd82b602828463dfa151325086b2e2d67309b2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Aug 2017 09:19:04 -0400 Subject: [PATCH 274/337] trim unneeded includes --- src/compute_fragment_atom.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index 5024ada4f4..7417c26831 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -21,9 +21,7 @@ #include "atom_vec.h" #include "update.h" #include "modify.h" -#include "neighbor.h" #include "force.h" -#include "pair.h" #include "comm.h" #include "memory.h" #include "error.h" -- GitLab From 4dc1195cd8511cb08b203eef1da0ac3c5a10fd49 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Aug 2017 09:41:49 -0400 Subject: [PATCH 275/337] add docs for compute fragment/atom --- doc/src/Section_commands.txt | 1 + doc/src/compute_cluster_atom.txt | 40 +++++++++++++++++++++----------- 2 files changed, 27 insertions(+), 14 deletions(-) diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index 571c6c4920..0211bbe055 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -775,6 +775,7 @@ KOKKOS, o = USER-OMP, t = OPT. "erotate/sphere"_compute_erotate_sphere.html, "erotate/sphere/atom"_compute_erotate_sphere_atom.html, "event/displace"_compute_event_displace.html, +"fragment/atom"_compute_cluster_atom.html, "global/atom"_compute_global_atom.html, "group/group"_compute_group_group.html, "gyration"_compute_gyration.html, diff --git a/doc/src/compute_cluster_atom.txt b/doc/src/compute_cluster_atom.txt index 147d06c2a8..c01c2010c5 100644 --- a/doc/src/compute_cluster_atom.txt +++ b/doc/src/compute_cluster_atom.txt @@ -7,37 +7,49 @@ :line compute cluster/atom command :h3 +compute fragment/atom command :h3 [Syntax:] -compute ID group-ID cluster/atom cutoff :pre +compute ID group-ID cluster/atom cutoff +compute ID group-ID fragment/atom :pre ID, group-ID are documented in "compute"_compute.html command -cluster/atom = style name of this compute command -cutoff = distance within which to label atoms as part of same cluster (distance units) :ul +{cluster/atom} or {fragment/atom} = style name of this compute command +cutoff = distance within which to label atoms as part of same cluster (distance units, cluster/atom only) :ul [Examples:] -compute 1 all cluster/atom 1.0 :pre +compute 1 all cluster/atom 3.5 +compute 1 all fragment/atom :pre [Description:] -Define a computation that assigns each atom a cluster ID. +Define a computation that assigns each atom a cluster ID or fragment ID. A cluster is defined as a set of atoms, each of which is within the cutoff distance from one or more other atoms in the cluster. If an atom has no neighbors within the cutoff distance, then it is a 1-atom -cluster. The ID of every atom in the cluster will be the smallest -atom ID of any atom in the cluster. +cluster. A fragment is similarly define as a set of atoms, each of +which has an explicit bond (i.e. defined via a "data file"_read_data.html, +the "create_bonds"_create_bonds.html command, or through fixes like +"fix bond/create"_fix_bond_create.html, "fix bond/swap"_fix_bond_swap.html, +or "fix bond/break"_fix_bond_break.html). The cluster ID or fragment ID +of every atom in the cluster will be set to the smallest atom ID of any atom +in the cluster or fragment, respectively. Only atoms in the compute group are clustered and assigned cluster -IDs. Atoms not in the compute group are assigned a cluster ID = 0. - -The neighbor list needed to compute this quantity is constructed each -time the calculation is performed (i.e. each time a snapshot of atoms -is dumped). Thus it can be inefficient to compute/dump this quantity -too frequently or to have multiple compute/dump commands, each of a -{cluster/atom} style. +IDs. Atoms not in the compute group are assigned a cluster ID = 0. +For fragments, only bonds where [both] atoms of the bond are included +in the compute group are assigned to fragments, so that only fragmets +are detected where [all] atoms are in the compute group. Thus atoms +may be included in the compute group, yes still have a fragment ID of 0. + +For compute {cluster/atom} the neighbor list needed to compute this quantity +is constructed each time the calculation is performed (i.e. each time a +snapshot of atoms is dumped). Thus it can be inefficient to compute/dump +this quantity too frequently or to have multiple compute/dump commands, +each of a {cluster/atom} style. NOTE: If you have a bonded system, then the settings of "special_bonds"_special_bonds.html command can remove pairwise -- GitLab From c895df73d624570703d2c56256c87abe92421ccf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Aug 2017 09:47:51 -0400 Subject: [PATCH 276/337] skip over disabled bonds --- src/compute_fragment_atom.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index 7417c26831..2dfb20a570 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -101,6 +101,7 @@ void ComputeFragmentAtom::compute_peratom() tagint *tag = atom->tag; int *mask = atom->mask; int *num_bond = atom->num_bond; + int **bond_type = atom->bond_type; tagint **bond_atom = atom->bond_atom; for (i = 0; i < nlocal + atom->nghost; i++) @@ -128,6 +129,7 @@ void ComputeFragmentAtom::compute_peratom() if (!(mask[i] & groupbit)) continue; for (j = 0; j < num_bond[i]; j++) { + if (bond_type[i][j] == 0) continue; k = atom->map(bond_atom[i][j]); if (k < 0) continue; if (!(mask[k] & groupbit)) continue; -- GitLab From 39e51df2c0045078591fc58d7ac6364ed06eaa6b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Aug 2017 10:02:11 -0400 Subject: [PATCH 277/337] add missing entry in pdf manual --- doc/src/lammps.book | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 76b6743657..c444a6bb69 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -21,6 +21,7 @@ Section_python.html Section_errors.html Section_history.html +tutorial_bash_on_windows.html tutorial_drude.html tutorial_github.html tutorial_pylammps.html -- GitLab From f5b8f722eee363909877e0120529520ace068e5d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Aug 2017 10:09:21 -0400 Subject: [PATCH 278/337] remove non-portable non-ascii blanks from fix wall/ees docs --- doc/src/fix_wall_ees.txt | 33 +++++++++++++++++---------------- 1 file changed, 17 insertions(+), 16 deletions(-) diff --git a/doc/src/fix_wall_ees.txt b/doc/src/fix_wall_ees.txt index a8688e8e41..f141a19405 100644 --- a/doc/src/fix_wall_ees.txt +++ b/doc/src/fix_wall_ees.txt @@ -50,17 +50,17 @@ fix ees_cube all wall/region/ees myCube 1.0 1.0 2.5 :pre Fix {wall/ees} bounds the simulation domain on one or more of its faces with a flat wall that interacts with the ellipsoidal atoms in the group by generating a force on the atom in a direction perpendicular to -the wall and a torque parallel with the wall.  The energy of +the wall and a torque parallel with the wall. The energy of wall-particle interactions E is given by: :c,image(Eqs/fix_wall_ees.jpg) Introduced by Babadi and Ejtehadi in "(Babadi)"_#BabadiEjtehadi. Here, {r} is the distance from the particle to the wall at position {coord}, -and Rc is the {cutoff} distance at which the  particle and wall no -longer interact. Also,  sigma_n is the distance between center of -ellipsoid and the nearest point of its surface to the wall  The energy -of the wall (see the image below). +and Rc is the {cutoff} distance at which the particle and wall no +longer interact. Also, sigma_n is the distance between center of +ellipsoid and the nearest point of its surface to the wall. The energy +of the wall is: :c,image(JPG/fix_wall_ees_image.jpg) @@ -68,21 +68,22 @@ Details of using this command and specifications are the same as fix/wall command. You can also find an example in USER/ees/ under examples/ directory. -The prefactor {epsilon} can be thought of as an -effective Hamaker constant with energy units for the strength of the -ellipsoid-wall interaction.  More specifically, the {epsilon} pre-factor -= 8 * pi^2 * rho_wall * rho_ellipsoid * epsilon -* sigma_a * sigma_b * sigma_c, where epsilon is the LJ parameters for -the constituent LJ particles and sigma_a, sigma_b, and sigma_c are radii -of ellipsoidal particles. Rho_wall and rho_ellipsoid are the number +The prefactor {epsilon} can be thought of as an +effective Hamaker constant with energy units for the strength of the +ellipsoid-wall interaction. More specifically, the {epsilon} pre-factor += 8 * pi^2 * rho_wall * rho_ellipsoid * epsilon +* sigma_a * sigma_b * sigma_c, where epsilon is the LJ parameters for +the constituent LJ particles and sigma_a, sigma_b, and sigma_c are radii +of ellipsoidal particles. Rho_wall and rho_ellipsoid are the number density of the constituent particles, in the wall and ellipsoid respectively, in units of 1/volume. NOTE: You must insure that r is always bigger than sigma_n for -all particles in the group, or LAMMPS will generate an error.  This +all particles in the group, or LAMMPS will generate an error. This means you cannot start your simulation with particles touching the wall -position {coord} (r = sigma_n) or with particles penetrating the wall (0 =< r < sigma_n) or with particles on the wrong side of the -wall (r < 0). +position {coord} (r = sigma_n) or with particles penetrating the wall +(0 =< r < sigma_n) or with particles on the wrong side of the +wall (r < 0). Fix {wall/region/ees} treats the surface of the geometric region defined @@ -93,7 +94,7 @@ Other details of this command are the same as for the "fix wall/region"_fix_wall_region.html command. One may also find an example of using this fix in the examples/USER/misc/ees/ directory. -[Restrictions:] +[Restrictions:] This fix is part of the USER-MISC package. It is only enabled if LAMMPS was built with that package. See the "Making -- GitLab From d1a0c040c9f8cb9da218cfe5ae11fea15ac9fcf5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Aug 2017 23:28:13 -0400 Subject: [PATCH 279/337] add initializers for nmatch/nwant variables in molecule file parser --- src/molecule.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index b0fec4bcbc..ff209fda21 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -1219,7 +1219,7 @@ void Molecule::shakeflag_read(char *line) void Molecule::shakeatom_read(char *line) { - int tmp, nmatch, nwant; + int tmp, nmatch=0, nwant=0; for (int i = 0; i < natoms; i++) { readline(line); if (shake_flag[i] == 1) { @@ -1262,7 +1262,7 @@ void Molecule::shakeatom_read(char *line) void Molecule::shaketype_read(char *line) { - int tmp,nmatch,nwant; + int tmp, nmatch=0, nwant=0; for (int i = 0; i < natoms; i++) { readline(line); if (shake_flag[i] == 1) { -- GitLab From 5a0c3aea8ac1413ae026e011171a70b37378ec28 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 21 Aug 2017 13:12:43 -0400 Subject: [PATCH 280/337] add a compute aggregate/atom, that combines the rules for compute cluster/atom and fragment/atom --- doc/src/compute_cluster_atom.txt | 33 ++-- src/compute_aggregate_atom.cpp | 270 +++++++++++++++++++++++++++++++ src/compute_aggregate_atom.h | 70 ++++++++ 3 files changed, 363 insertions(+), 10 deletions(-) create mode 100644 src/compute_aggregate_atom.cpp create mode 100644 src/compute_aggregate_atom.h diff --git a/doc/src/compute_cluster_atom.txt b/doc/src/compute_cluster_atom.txt index c01c2010c5..0aa38ae590 100644 --- a/doc/src/compute_cluster_atom.txt +++ b/doc/src/compute_cluster_atom.txt @@ -8,29 +8,35 @@ compute cluster/atom command :h3 compute fragment/atom command :h3 +compute aggregate/atom command :h3 [Syntax:] compute ID group-ID cluster/atom cutoff -compute ID group-ID fragment/atom :pre +compute ID group-ID fragment/atom +compute ID group-ID aggregate/atom cutoff :pre ID, group-ID are documented in "compute"_compute.html command -{cluster/atom} or {fragment/atom} = style name of this compute command -cutoff = distance within which to label atoms as part of same cluster (distance units, cluster/atom only) :ul +{cluster/atom} or {fragment/atom} or {aggregate/atom} = style name of this compute command +cutoff = distance within which to label atoms as part of same cluster (distance units) :ul [Examples:] compute 1 all cluster/atom 3.5 compute 1 all fragment/atom :pre +compute 1 all aggregate/atom 3.5 :pre [Description:] -Define a computation that assigns each atom a cluster ID or fragment ID. +Define a computation that assigns each atom a cluster, fragement, +or aggregate ID. A cluster is defined as a set of atoms, each of which is within the cutoff distance from one or more other atoms in the cluster. If an atom has no neighbors within the cutoff distance, then it is a 1-atom -cluster. A fragment is similarly define as a set of atoms, each of +cluster. + +A fragment is similarly defined as a set of atoms, each of which has an explicit bond (i.e. defined via a "data file"_read_data.html, the "create_bonds"_create_bonds.html command, or through fixes like "fix bond/create"_fix_bond_create.html, "fix bond/swap"_fix_bond_swap.html, @@ -38,6 +44,12 @@ or "fix bond/break"_fix_bond_break.html). The cluster ID or fragment ID of every atom in the cluster will be set to the smallest atom ID of any atom in the cluster or fragment, respectively. +An aggregate is defined by combining the rules for clusters and +fragments, i.e. a set of atoms, where each of it is within the cutoff +distance from one or more atoms within a fragment that is part of +the same cluster. This measure can be used to track molecular assemblies +like micelles. + Only atoms in the compute group are clustered and assigned cluster IDs. Atoms not in the compute group are assigned a cluster ID = 0. For fragments, only bonds where [both] atoms of the bond are included @@ -45,11 +57,12 @@ in the compute group are assigned to fragments, so that only fragmets are detected where [all] atoms are in the compute group. Thus atoms may be included in the compute group, yes still have a fragment ID of 0. -For compute {cluster/atom} the neighbor list needed to compute this quantity -is constructed each time the calculation is performed (i.e. each time a -snapshot of atoms is dumped). Thus it can be inefficient to compute/dump -this quantity too frequently or to have multiple compute/dump commands, -each of a {cluster/atom} style. +For computes {cluster/atom} and {aggregate/atom} the neighbor list needed +to compute this quantity is constructed each time the calculation is +performed (i.e. each time a snapshot of atoms is dumped). Thus it can be +inefficient to compute/dump this quantity too frequently or to have +multiple compute/dump commands, each of a {cluster/atom} or +{aggregate/atom} style. NOTE: If you have a bonded system, then the settings of "special_bonds"_special_bonds.html command can remove pairwise diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp new file mode 100644 index 0000000000..1155ac437a --- /dev/null +++ b/src/compute_aggregate_atom.cpp @@ -0,0 +1,270 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include +#include "compute_aggregate_atom.h" +#include "atom.h" +#include "atom_vec.h" +#include "update.h" +#include "modify.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "pair.h" +#include "force.h" +#include "comm.h" +#include "memory.h" +#include "error.h" + +#include "group.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +ComputeAggregateAtom::ComputeAggregateAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), + aggregateID(NULL) +{ + if (narg != 4) error->all(FLERR,"Illegal compute aggregate/atom command"); + + double cutoff = force->numeric(FLERR,arg[3]); + cutsq = cutoff*cutoff; + + if (atom->avec->bonds_allow == 0) + error->all(FLERR,"Compute aggregate/atom used when bonds are not allowed"); + + peratom_flag = 1; + size_peratom_cols = 0; + comm_forward = 1; + + nmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +ComputeAggregateAtom::~ComputeAggregateAtom() +{ + memory->destroy(aggregateID); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeAggregateAtom::init() +{ + if (atom->tag_enable == 0) + error->all(FLERR,"Cannot use compute aggregate/atom unless atoms have IDs"); + if (force->bond == NULL) + error->all(FLERR,"Compute aggregate/atom requires a bond style to be defined"); + + if (force->pair == NULL) + error->all(FLERR,"Compute cluster/atom requires a pair style to be defined"); + if (sqrt(cutsq) > force->pair->cutforce) + error->all(FLERR, + "Compute cluster/atom cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + // full required so that pair of atoms on 2 procs both set their clusterID + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->compute = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->occasional = 1; + + int count = 0; + for (int i = 0; i < modify->ncompute; i++) + if (strcmp(modify->compute[i]->style,"aggregate/atom") == 0) count++; + if (count > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute aggregate/atom"); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeAggregateAtom::init_list(int id, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeAggregateAtom::compute_peratom() +{ + int i,j,k; + + invoked_peratom = update->ntimestep; + + // grow aggregateID array if necessary + + if (atom->nmax > nmax) { + memory->destroy(aggregateID); + nmax = atom->nmax; + memory->create(aggregateID,nmax,"aggregate/atom:aggregateID"); + vector_atom = aggregateID; + } + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + // if group is dynamic, insure ghost atom masks are current + + if (group->dynamic[igroup]) { + commflag = 0; + comm->forward_comm_compute(this); + } + + // each atom starts in its own aggregate, + + int nlocal = atom->nlocal; + int inum = list->inum; + tagint *tag = atom->tag; + int *mask = atom->mask; + int *num_bond = atom->num_bond; + int **bond_type = atom->bond_type; + tagint **bond_atom = atom->bond_atom; + int *ilist = list->ilist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + double **x = atom->x; + + for (i = 0; i < nlocal + atom->nghost; i++) + if (mask[i] & groupbit) aggregateID[i] = tag[i]; + else aggregateID[i] = 0; + + // loop until no more changes on any proc: + // acquire aggregateIDs of ghost atoms + // loop over my atoms, and check atoms bound to it + // if both atoms are in aggregate, assign lowest aggregateID to both + // then loop over my atoms, checking distance to neighbors + // if both atoms are in cluster, assign lowest clusterID to both + // iterate until no changes in my atoms + // then check if any proc made changes + + commflag = 1; + + int change,done,anychange; + + while (1) { + comm->forward_comm_compute(this); + + change = 0; + while (1) { + done = 1; + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & groupbit)) continue; + + for (j = 0; j < num_bond[i]; j++) { + if (bond_type[i][j] == 0) continue; + k = atom->map(bond_atom[i][j]); + if (k < 0) continue; + if (!(mask[k] & groupbit)) continue; + if (aggregateID[i] == aggregateID[k]) continue; + + aggregateID[i] = aggregateID[k] = MIN(aggregateID[i],aggregateID[k]); + done = 0; + } + } + + for (int ii = 0; ii < inum; ii++) { + i = ilist[ii]; + if (!(mask[i] & groupbit)) continue; + + const double xtmp = x[i][0]; + const double ytmp = x[i][1]; + const double ztmp = x[i][2]; + int *jlist = firstneigh[i]; + const int jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + if (!(mask[j] & groupbit)) continue; + if (aggregateID[i] == aggregateID[j]) continue; + + const double delx = xtmp - x[j][0]; + const double dely = ytmp - x[j][1]; + const double delz = ztmp - x[j][2]; + const double rsq = delx*delx + dely*dely + delz*delz; + if (rsq < cutsq) { + aggregateID[i] = aggregateID[j] + = MIN(aggregateID[i],aggregateID[j]); + done = 0; + } + } + } + if (!done) change = 1; + if (done) break; + } + + // stop if all procs are done + + MPI_Allreduce(&change,&anychange,1,MPI_INT,MPI_MAX,world); + if (!anychange) break; + } +} + +/* ---------------------------------------------------------------------- */ + +int ComputeAggregateAtom::pack_forward_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + + m = 0; + if (commflag) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = aggregateID[j]; + } + } else { + int *mask = atom->mask; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = ubuf(mask[j]).d; + } + } + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeAggregateAtom::unpack_forward_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + if (commflag) + for (i = first; i < last; i++) aggregateID[i] = buf[m++]; + else { + int *mask = atom->mask; + for (i = first; i < last; i++) mask[i] = (int) ubuf(buf[m++]).i; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double ComputeAggregateAtom::memory_usage() +{ + double bytes = nmax * sizeof(double); + return bytes; +} diff --git a/src/compute_aggregate_atom.h b/src/compute_aggregate_atom.h new file mode 100644 index 0000000000..8170aabc7f --- /dev/null +++ b/src/compute_aggregate_atom.h @@ -0,0 +1,70 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(aggregate/atom,ComputeAggregateAtom) + +#else + +#ifndef LMP_COMPUTE_AGGREGATE_ATOM_H +#define LMP_COMPUTE_AGGREGATE_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeAggregateAtom : public Compute { + public: + ComputeAggregateAtom(class LAMMPS *, int, char **); + ~ComputeAggregateAtom(); + void init(); + void init_list(int, class NeighList *); + void compute_peratom(); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + double memory_usage(); + + private: + int nmax,commflag; + double cutsq; + class NeighList *list; + double *aggregateID; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Cannot use compute aggregate/atom unless atoms have IDs + +Atom IDs are used to identify aggregates. + +E: Compute aggregate/atom requires a bond style to be defined + +This is so that a bond list is generated which is used to find aggregates. + +W: More than one compute aggregate/atom + +It is not efficient to use compute aggregate/atom more than once. + +*/ -- GitLab From 24c00b1f7a202b45100eb59f94843b484bcc5c3a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 21 Aug 2017 13:12:48 -0400 Subject: [PATCH 281/337] fix typo --- src/compute_cluster_atom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp index 80c002d39f..5ee6368504 100644 --- a/src/compute_cluster_atom.cpp +++ b/src/compute_cluster_atom.cpp @@ -63,7 +63,7 @@ void ComputeClusterAtom::init() if (atom->tag_enable == 0) error->all(FLERR,"Cannot use compute cluster/atom unless atoms have IDs"); if (force->pair == NULL) - error->all(FLERR,"Compute cluster/atom requires a pair style be defined"); + error->all(FLERR,"Compute cluster/atom requires a pair style to be defined"); if (sqrt(cutsq) > force->pair->cutforce) error->all(FLERR, "Compute cluster/atom cutoff is longer than pairwise cutoff"); -- GitLab From 090c792d9070f4687931131df26043f8f4a04d58 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 22 Aug 2017 13:42:02 -0600 Subject: [PATCH 282/337] Update Kokkos library to v2.04.00 --- lib/kokkos/CHANGELOG.md | 17 + lib/kokkos/Makefile.kokkos | 101 +- lib/kokkos/Makefile.targets | 11 + lib/kokkos/README | 22 + lib/kokkos/config/kokkos-promotion.txt | 140 ++ lib/kokkos/config/master_history.txt | 1 + lib/kokkos/config/test_all_sandia | 1 - lib/kokkos/core/cmake/KokkosCore_config.h.in | 22 +- lib/kokkos/core/src/CMakeLists.txt | 24 - lib/kokkos/core/src/Kokkos_Array.hpp | 12 +- lib/kokkos/core/src/Kokkos_Atomic.hpp | 18 + lib/kokkos/core/src/Kokkos_Complex.hpp | 19 +- lib/kokkos/core/src/Kokkos_Core.hpp | 4 + lib/kokkos/core/src/Kokkos_Core_fwd.hpp | 11 + lib/kokkos/core/src/Kokkos_Crs.hpp | 102 +- lib/kokkos/core/src/Kokkos_Macros.hpp | 61 +- lib/kokkos/core/src/Kokkos_MemoryPool.hpp | 14 +- .../core/src/Kokkos_Parallel_Reduce.hpp | 4 +- lib/kokkos/core/src/Kokkos_ROCm.hpp | 220 +++ lib/kokkos/core/src/Kokkos_ROCmSpace.hpp | 622 ++++++++ lib/kokkos/core/src/Kokkos_TaskScheduler.hpp | 61 + lib/kokkos/core/src/Kokkos_View.hpp | 1 + .../core/src/ROCm/Kokkos_ROCm_Atomic.hpp | 439 ++++++ .../core/src/ROCm/Kokkos_ROCm_Config.hpp | 51 + lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp | 133 ++ lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp | 137 ++ lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp | 753 ++++++++++ .../core/src/ROCm/Kokkos_ROCm_Invoke.hpp | 138 ++ lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp | 72 + .../core/src/ROCm/Kokkos_ROCm_Parallel.hpp | 1265 +++++++++++++++++ .../core/src/ROCm/Kokkos_ROCm_Reduce.hpp | 193 +++ .../core/src/ROCm/Kokkos_ROCm_ReduceScan.hpp | 605 ++++++++ lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp | 157 ++ .../core/src/ROCm/Kokkos_ROCm_Space.cpp | 726 ++++++++++ lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp | 174 +++ lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp | 458 ++++++ lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp | 518 +++++++ .../src/ROCm/Kokkos_ROCm_Vectorization.hpp | 346 +++++ lib/kokkos/core/src/ROCm/hc_math_std.hpp | 367 +++++ .../Kokkos_Atomic_Compare_Exchange_Strong.hpp | 2 + .../core/src/impl/Kokkos_Atomic_Fetch_Add.hpp | 2 + .../core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp | 3 + .../core/src/impl/Kokkos_Atomic_Generic.hpp | 4 +- lib/kokkos/core/src/impl/Kokkos_BitOps.hpp | 8 + lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp | 4 + lib/kokkos/core/src/impl/Kokkos_Core.cpp | 27 +- lib/kokkos/core/src/impl/Kokkos_Error.hpp | 2 +- .../core/src/impl/Kokkos_HostThreadTeam.cpp | 4 +- .../core/src/impl/Kokkos_Memory_Fence.hpp | 2 + lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp | 6 - .../core/src/impl/Kokkos_TaskQueue_impl.hpp | 4 +- .../core/src/impl/Kokkos_ViewMapping.hpp | 36 +- lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp | 2 +- lib/kokkos/core/unit_test/CMakeLists.txt | 4 + lib/kokkos/core/unit_test/Makefile | 68 + .../core/unit_test/TestCompilerMacros.hpp | 13 + lib/kokkos/core/unit_test/TestComplex.hpp | 6 +- lib/kokkos/core/unit_test/TestCrs.hpp | 98 ++ lib/kokkos/core/unit_test/TestRange.hpp | 6 +- lib/kokkos/core/unit_test/TestScan.hpp | 4 +- .../core/unit_test/TestTaskScheduler.hpp | 36 +- lib/kokkos/core/unit_test/TestViewAPI.hpp | 20 +- .../unit_test/TestViewCtorPropEmbeddedDim.hpp | 1 + .../core/unit_test/TestViewMapping_a.hpp | 3 +- .../core/unit_test/TestViewMapping_b.hpp | 84 +- .../core/unit_test/cuda/TestCuda_Crs.cpp | 45 + .../default/TestDefaultDeviceType_c.cpp | 2 + .../core/unit_test/openmp/TestOpenMP_Crs.cpp | 45 + .../rocm/TestROCmHostPinned_Category.hpp | 65 + .../rocm/TestROCmHostPinned_SharedAlloc.cpp | 55 + .../rocm/TestROCmHostPinned_ViewAPI.cpp | 45 + .../rocm/TestROCmHostPinned_ViewMapping_a.cpp | 46 + .../rocm/TestROCmHostPinned_ViewMapping_b.cpp | 46 + ...TestROCmHostPinned_ViewMapping_subview.cpp | 46 + .../core/unit_test/rocm/TestROCm_All.cpp | 33 + .../rocm/TestROCm_AtomicOperations.cpp | 46 + .../unit_test/rocm/TestROCm_AtomicViews.cpp | 47 + .../core/unit_test/rocm/TestROCm_Atomics.cpp | 46 + .../core/unit_test/rocm/TestROCm_Category.hpp | 65 + .../core/unit_test/rocm/TestROCm_Complex.cpp | 47 + .../core/unit_test/rocm/TestROCm_Init.cpp | 50 + .../core/unit_test/rocm/TestROCm_Other.cpp | 52 + .../unit_test/rocm/TestROCm_RangePolicy.cpp | 47 + .../unit_test/rocm/TestROCm_Reductions.cpp | 48 + .../core/unit_test/rocm/TestROCm_Scan.cpp | 47 + .../unit_test/rocm/TestROCm_SharedAlloc.cpp | 55 + .../core/unit_test/rocm/TestROCm_Spaces.cpp | 196 +++ .../unit_test/rocm/TestROCm_SubView_a.cpp | 104 ++ .../unit_test/rocm/TestROCm_SubView_b.cpp | 63 + .../unit_test/rocm/TestROCm_SubView_c01.cpp | 54 + .../unit_test/rocm/TestROCm_SubView_c02.cpp | 54 + .../unit_test/rocm/TestROCm_SubView_c03.cpp | 54 + .../unit_test/rocm/TestROCm_SubView_c04.cpp | 54 + .../unit_test/rocm/TestROCm_SubView_c05.cpp | 54 + .../unit_test/rocm/TestROCm_SubView_c06.cpp | 54 + .../unit_test/rocm/TestROCm_SubView_c07.cpp | 54 + .../unit_test/rocm/TestROCm_SubView_c08.cpp | 54 + .../unit_test/rocm/TestROCm_SubView_c09.cpp | 54 + .../unit_test/rocm/TestROCm_SubView_c10.cpp | 54 + .../unit_test/rocm/TestROCm_SubView_c11.cpp | 54 + .../unit_test/rocm/TestROCm_SubView_c12.cpp | 54 + .../core/unit_test/rocm/TestROCm_Team.cpp | 75 + .../rocm/TestROCm_TeamReductionScan.cpp | 82 ++ .../unit_test/rocm/TestROCm_TeamScratch.cpp | 83 ++ .../unit_test/rocm/TestROCm_ViewAPI_b.cpp | 45 + .../unit_test/rocm/TestROCm_ViewMapping_a.cpp | 46 + .../unit_test/rocm/TestROCm_ViewMapping_b.cpp | 46 + .../rocm/TestROCm_ViewMapping_subview.cpp | 46 + .../unit_test/rocm/TestROCm_ViewOfClass.cpp | 46 + .../core/unit_test/serial/TestSerial_Crs.cpp | 45 + .../unit_test/threads/TestThreads_Crs.cpp | 45 + lib/kokkos/generate_makefile.bash | 22 +- 112 files changed, 10885 insertions(+), 154 deletions(-) create mode 100644 lib/kokkos/config/kokkos-promotion.txt create mode 100644 lib/kokkos/core/src/Kokkos_ROCm.hpp create mode 100644 lib/kokkos/core/src/Kokkos_ROCmSpace.hpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Atomic.hpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Config.hpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Invoke.hpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Reduce.hpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_ReduceScan.hpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp create mode 100644 lib/kokkos/core/src/ROCm/hc_math_std.hpp create mode 100644 lib/kokkos/core/unit_test/TestCrs.hpp create mode 100644 lib/kokkos/core/unit_test/cuda/TestCuda_Crs.cpp create mode 100644 lib/kokkos/core/unit_test/openmp/TestOpenMP_Crs.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_Category.hpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_SharedAlloc.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewAPI.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_a.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_b.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_subview.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_All.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_AtomicOperations.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_AtomicViews.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Atomics.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Category.hpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Complex.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Init.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Other.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_RangePolicy.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Reductions.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Scan.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SharedAlloc.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_b.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c01.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c02.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c03.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c04.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c05.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c06.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c07.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c08.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c09.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c10.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c11.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c12.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Team.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_TeamReductionScan.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_TeamScratch.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_ViewAPI_b.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_a.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_b.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_subview.cpp create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_ViewOfClass.cpp create mode 100644 lib/kokkos/core/unit_test/serial/TestSerial_Crs.cpp create mode 100644 lib/kokkos/core/unit_test/threads/TestThreads_Crs.cpp diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index 3fe9e46111..43d3f17d63 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,22 @@ # Change Log +## [2.04.00](https://github.com/kokkos/kokkos/tree/2.04.00) (2017-08-16) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.03.13...2.04.00) + +**Implemented enhancements:** + +- Added ROCm backend to support AMD GPUs +- Kokkos::complex\ behaves slightly differently from std::complex\ [\#1011](https://github.com/kokkos/kokkos/issues/1011) +- Kokkos::Experimental::Crs constructor arguments were in the wrong order [\#992](https://github.com/kokkos/kokkos/issues/992) +- Work graph construction ease-of-use (one lambda for count and fill) [\#991](https://github.com/kokkos/kokkos/issues/991) +- when\_all returns pointer of futures (improved interface) [\#990](https://github.com/kokkos/kokkos/issues/990) +- Allow assignment of LayoutLeft to LayoutRight or vice versa for rank-0 Views [\#594](https://github.com/kokkos/kokkos/issues/594) +- Changed the meaning of Kokkos\_ENABLE\_CXX11\_DISPATCH\_LAMBDA [\#1035](https://github.com/kokkos/kokkos/issues/1035) + +**Fixed bugs:** + +- memory pool default constructor does not properly set member variables. [\#1007](https://github.com/kokkos/kokkos/issues/1007) + ## [2.03.13](https://github.com/kokkos/kokkos/tree/2.03.13) (2017-07-27) [Full Changelog](https://github.com/kokkos/kokkos/compare/2.03.05...2.03.13) diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index d2967cf9a3..b8236e8fd1 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -4,10 +4,16 @@ KOKKOS_PATH=../../lib/kokkos CXXFLAGS=$(CCFLAGS) -# Options: Cuda,OpenMP,Pthreads,Qthreads,Serial +# Options: Cuda,ROCm,OpenMP,Pthreads,Qthreads,Serial KOKKOS_DEVICES ?= "OpenMP" #KOKKOS_DEVICES ?= "Pthreads" -# Options: KNC,SNB,HSW,Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,ARMv80,ARMv81,ARMv8-ThunderX,BGQ,Power7,Power8,Power9,KNL,BDW,SKX +# Options: +# Intel: KNC,KNL,SNB,HSW,BDW,SKX +# NVIDIA: Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61 +# ARM: ARMv80,ARMv81,ARMv8-ThunderX +# IBM: BGQ,Power7,Power8,Power9 +# AMD-GPUS: Kaveri,Carrizo,Fiji,Vega +# AMD-CPUS: AMDAVX,Ryzen,Epyc KOKKOS_ARCH ?= "" # Options: yes,no KOKKOS_DEBUG ?= "no" @@ -43,8 +49,8 @@ KOKKOS_INTERNAL_CUDA_USE_UVM := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | gr KOKKOS_INTERNAL_CUDA_USE_RELOC := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "rdc" | wc -l)) KOKKOS_INTERNAL_CUDA_USE_LAMBDA := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "enable_lambda" | wc -l)) + # Check for Kokkos Host Execution Spaces one of which must be on. -KOKKOS_INTERNAL_USE_OPENMPTARGET := $(strip $(shell echo $(KOKKOS_DEVICES) | grep OpenMPTarget | wc -l)) KOKKOS_INTERNAL_USE_OPENMP := $(strip $(shell echo $(subst OpenMPTarget,,$(KOKKOS_DEVICES)) | grep OpenMP | wc -l)) KOKKOS_INTERNAL_USE_PTHREADS := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Pthread | wc -l)) KOKKOS_INTERNAL_USE_QTHREADS := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Qthreads | wc -l)) @@ -60,6 +66,8 @@ endif # Check for other Execution Spaces. KOKKOS_INTERNAL_USE_CUDA := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Cuda | wc -l)) +KOKKOS_INTERNAL_USE_ROCM := $(strip $(shell echo $(KOKKOS_DEVICES) | grep ROCm | wc -l)) +KOKKOS_INTERNAL_USE_OPENMPTARGET := $(strip $(shell echo $(KOKKOS_DEVICES) | grep OpenMPTarget | wc -l)) ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc) @@ -87,6 +95,7 @@ ifneq ($(MPICH_CXX),) endif KOKKOS_INTERNAL_COMPILER_CLANG := $(strip $(shell $(CXX) --version 2>&1 | grep clang | wc -l)) KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(strip $(shell $(CXX) --version 2>&1 | grep "apple-darwin" | wc -l)) +KOKKOS_INTERNAL_COMPILER_HCC := $(strip $(shell $(CXX) --version 2>&1 | grep HCC | wc -l)) ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 2) KOKKOS_INTERNAL_COMPILER_CLANG = 1 @@ -99,6 +108,10 @@ endif ifeq ($(KOKKOS_INTERNAL_COMPILER_APPLE_CLANG), 1) KOKKOS_INTERNAL_COMPILER_CLANG = 0 endif +# AMD HCC passes both clang and hcc test so turn off clang +ifeq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1) + KOKKOS_INTENAL_COMPILER_CLANG = 0 +endif ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) KOKKOS_INTERNAL_COMPILER_CLANG_VERSION := $(shell clang --version | grep version | cut -d ' ' -f3 | tr -d '.') @@ -183,8 +196,12 @@ else ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) KOKKOS_INTERNAL_CXX11_FLAG := -hstd=c++11 else - KOKKOS_INTERNAL_CXX11_FLAG := --std=c++11 - KOKKOS_INTERNAL_CXX1Z_FLAG := --std=c++1z + ifeq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1) + KOKKOS_INTERNAL_CXX11_FLAG := + else + KOKKOS_INTERNAL_CXX11_FLAG := --std=c++11 + KOKKOS_INTERNAL_CXX1Z_FLAG := --std=c++1z + endif endif endif endif @@ -259,6 +276,13 @@ KOKKOS_INTERNAL_USE_ARCH_IBM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ # AMD based. KOKKOS_INTERNAL_USE_ARCH_AMDAVX := $(strip $(shell echo $(KOKKOS_ARCH) | grep AMDAVX | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_RYZEN := $(strip $(shell echo $(KOKKOS_ARCH) | grep Ryzen | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_EPYC := $(strip $(shell echo $(KOKKOS_ARCH) | grep Epyc | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_KAVERI := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kaveri | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_CARRIZO := $(strip $(shell echo $(KOKKOS_ARCH) | grep Carrizo | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_FIJI := $(strip $(shell echo $(KOKKOS_ARCH) | grep Fiji | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_VEGA := $(strip $(shell echo $(KOKKOS_ARCH) | grep Vega | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_GFX901 := $(strip $(shell echo $(KOKKOS_ARCH) | grep gfx901 | wc -l)) # Any AVX? KOKKOS_INTERNAL_USE_ARCH_SSE42 := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_WSM) | bc )) @@ -271,6 +295,7 @@ KOKKOS_INTERNAL_USE_ARCH_AVX512XEON := $(strip $(shell echo $(KOKKOS_INTERNAL_US KOKKOS_INTERNAL_USE_ISA_X86_64 := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_WSM)+$(KOKKOS_INTERNAL_USE_ARCH_SNB)+$(KOKKOS_INTERNAL_USE_ARCH_HSW)+$(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_KNL)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc )) KOKKOS_INTERNAL_USE_ISA_KNC := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KNC) | bc )) KOKKOS_INTERNAL_USE_ISA_POWERPCLE := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_POWER8)+$(KOKKOS_INTERNAL_USE_ARCH_POWER9) | bc )) +KOKKOS_INTERNAL_USE_ISA_POWERPCBE := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_POWER7) | bc )) # Decide whether we can support transactional memory KOKKOS_INTERNAL_USE_TM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc )) @@ -319,8 +344,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) tmp := $(shell echo "\#define KOKKOS_HAVE_CUDA 1" >> KokkosCore_config.tmp ) endif +ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) + tmp := $(shell echo '\#define KOKKOS_ENABLE_ROCM 1' >> KokkosCore_config.tmp) +endif + ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) - tmp := $(shell echo '\#define KOKKOS_ENABLE_OPENMPTARGET 1' >> KokkosCore_config.tmp) + tmp := $(shell echo '\#define KOKKOS_ENABLE_OPENMPTARGET 1' >> KokkosCore_config.tmp) endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) @@ -363,6 +392,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_ISA_POWERPCLE), 1) tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp ) endif +ifeq ($(KOKKOS_INTERNAL_USE_ISA_POWERPCBE), 1) + tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp ) + tmp := $(shell echo "\#define KOKKOS_USE_ISA_POWERPCBE" >> KokkosCore_config.tmp ) + tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp ) +endif + tmp := $(shell echo "/* General Settings */" >> KokkosCore_config.tmp) ifeq ($(KOKKOS_INTERNAL_ENABLE_CXX11), 1) KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_CXX11_FLAG) @@ -561,6 +596,18 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER7), 1) + tmp := $(shell echo "\#define KOKKOS_ARCH_POWER7 1" >> KokkosCore_config.tmp ) + + ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) + + else + # Assume that this is a really a GNU compiler or it could be XL on P8. + KOKKOS_CXXFLAGS += -mcpu=power7 -mtune=power7 + KOKKOS_LDFLAGS += -mcpu=power7 -mtune=power7 + endif +endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER8), 1) tmp := $(shell echo "\#define KOKKOS_ARCH_POWER8 1" >> KokkosCore_config.tmp ) @@ -742,7 +789,49 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) endif endif +# Figure out the architecture flag for ROCm. +ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) + # Lets start with adding architecture defines + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KAVERI), 1) + tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 701" >> KokkosCore_config.tmp ) + tmp := $(shell echo "\#define KOKKOS_ARCH_KAVERI 1" >> KokkosCore_config.tmp ) + KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx701 + endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_CARRIZO), 1) + tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 801" >> KokkosCore_config.tmp ) + tmp := $(shell echo "\#define KOKKOS_ARCH_CARRIZO 1" >> KokkosCore_config.tmp ) + KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx801 + endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_FIJI), 1) + tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 803" >> KokkosCore_config.tmp ) + tmp := $(shell echo "\#define KOKKOS_ARCH_FIJI 1" >> KokkosCore_config.tmp ) + KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx803 + endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VEGA), 1) + tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 900" >> KokkosCore_config.tmp ) + tmp := $(shell echo "\#define KOKKOS_ARCH_VEGA 1" >> KokkosCore_config.tmp ) + KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx900 + endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_GFX901), 1) + tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 901" >> KokkosCore_config.tmp ) + tmp := $(shell echo "\#define KOKKOS_ARCH_GFX901 1" >> KokkosCore_config.tmp ) + KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx901 + endif + + + KOKKOS_INTERNAL_HCC_PATH := $(shell which $(CXX)) + ROCM_HCC_PATH ?= $(KOKKOS_INTERNAL_HCC_PATH:/bin/clang++=) + + KOKKOS_CXXFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --cxxflags) + KOKKOS_LDFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --ldflags) -lhc_am -lm + KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_ROCM_ARCH_FLAG) + + KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.cpp) + KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.hpp) +endif + KOKKOS_INTERNAL_LS_CONFIG := $(shell ls KokkosCore_config.h 2>&1) + ifeq ($(KOKKOS_INTERNAL_LS_CONFIG), KokkosCore_config.h) KOKKOS_INTERNAL_NEW_CONFIG := $(strip $(shell diff KokkosCore_config.h KokkosCore_config.tmp | grep define | wc -l)) else diff --git a/lib/kokkos/Makefile.targets b/lib/kokkos/Makefile.targets index a9341a907c..964ec966d5 100644 --- a/lib/kokkos/Makefile.targets +++ b/lib/kokkos/Makefile.targets @@ -42,6 +42,17 @@ Kokkos_Cuda_Locks.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_C $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Locks.cpp endif +ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) +Kokkos_ROCm_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Exec.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Exec.cpp +Kokkos_ROCm_Space.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Space.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Space.cpp +Kokkos_ROCm_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Task.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Task.cpp +Kokkos_ROCm_Impl.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Impl.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Impl.cpp +endif + ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) Kokkos_ThreadsExec_base.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Threads/Kokkos_ThreadsExec_base.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Threads/Kokkos_ThreadsExec_base.cpp diff --git a/lib/kokkos/README b/lib/kokkos/README index 257a2e5db4..e5ed39ef53 100644 --- a/lib/kokkos/README +++ b/lib/kokkos/README @@ -80,6 +80,9 @@ Other compilers working: X86: Cygwin 2.1.0 64bit with gcc 4.9.3 +Limited testing of the following compilers on POWER7+ systems: + GCC 4.8.5 (on RHEL7.1 POWER7+) + Known non-working combinations: Power8: Pthreads backend @@ -171,3 +174,22 @@ Contributions to Kokkos are welcome. In order to do so, please open an issue where a feature request or bug can be discussed. Then issue a pull request with your contribution. Pull requests must be issued against the develop branch. +=========================================================================== +====Citing Kokkos========================================================== +=========================================================================== + +If you publish work which mentions Kokkos, please cite the following paper: + +@article{CarterEdwards20143202, +title = "Kokkos: Enabling manycore performance portability through polymorphic memory access patterns ", +journal = "Journal of Parallel and Distributed Computing ", +volume = "74", +number = "12", +pages = "3202 - 3216", +year = "2014", +note = "Domain-Specific Languages and High-Level Frameworks for High-Performance Computing ", +issn = "0743-7315", +doi = "https://doi.org/10.1016/j.jpdc.2014.07.003", +url = "http://www.sciencedirect.com/science/article/pii/S0743731514001257", +author = "H. Carter Edwards and Christian R. Trott and Daniel Sunderland" +} diff --git a/lib/kokkos/config/kokkos-promotion.txt b/lib/kokkos/config/kokkos-promotion.txt new file mode 100644 index 0000000000..d56298b416 --- /dev/null +++ b/lib/kokkos/config/kokkos-promotion.txt @@ -0,0 +1,140 @@ +Summary: + +- Step 1: Testing Kokkos itself using test_all_sandia + +- Step 2: Testing of Kokkos integrated into Trilinos (config/trilinos-integration/*.sh) + +- Step 3: Locally update CHANGELOG, merge into master, edit config/master_history.txt + +- Step 4: Locally snapshot new master into corresponding Trilinos branch (develop or temporary), push with checking-test-sems.sh + +- Step 5: Push local Kokkos master to GitHub (need Owner approval) + +Steps 1, 2, and 4 include testing that may fail. These failures must be fixed either by pull requests to Kokkos develop, or by creating a new Trilinos branch for parts of Trilinos that must be updated. This is what usually takes the most time. + + +// -------------------------------------------------------------------------------- // + + +Step 1: The following should be repeated on enough machines to cover all +supported compilers. Those machines are: + + kokkos-dev + ??? <- TODO: identify other machines + + 1.1. Clone kokkos develop branch (or just switch to it) + + git clone -b develop git@github.com:kokkos/kokkos.git + cd kokkos + + 1.2. Create a testing directory + + mkdir testing + cd testing + + 1.3. Run the test_all_sandia script with no options to test all compilers + + nohup ../config/test_all_sandia & + tail -f nohup.out # to watch progress + +// -------------------------------------------------------------------------------- // + +Step 2: + 2.1. Build and test Trilinos with 4 different configurations; Run scripts for white and shepard that are provided in kokkos/config/trilinos-integration. These scripts load their own modules/environment, so don't require preparation. You can run all four at the same time, use separate directories for each. + + mkdir serial + cd serial + nohup KOKKOS_PATH/config/trilinos-integration/shepard_jenkins_run_script_serial_intel & + + 2.2. Compare the compile errors and test failures between updated and pristine versions. There may be compile failures that happen in both, tests that fail in both, and there may be tests that only fail some times (thus, rerun tests manually as needed). + +// -------------------------------------------------------------------------------- // + +Step 3: This step should be run on kokkos-dev + + 3.1. If you don't have a GitHub token already, generate one for yourself (this will give you TOKEN): + + https://github.com/settings/tokens + + 3.2. Get a clean copy of the Kokkos develop branch + + git clone -b develop git@github.com:kokkos/kokkos.git + cd kokkos + + 3.3. Generate the initial changelog. Use the most recent tag as OLDTAG (`git tag -l` can show you all tags). The NEWTAG is the new version number, e.g. "2.04.00". RUN THIS OUTSIDE THE KOKKOS SOURCE TREE! + + module load ruby/2.3.1/gcc/5.3.0 + gitthub_changelog_generator kokkos/kokkos --token TOKEN --no-pull-requests --include-labels 'InDevelop' --enhancement-labels 'enhancement,Feature Request' --future-release 'NEWTAG' --between-tags 'NEWTAG,OLDTAG' + cat CHANGELOG.md + + 3.4. Manually cleanup and commit the change log. Pushing to develop requires Owner permission. + (Copy the new section from the generated CHANGELOG.md to KOKKOS_PATH/CHANGELOG.md) + (Make desired changes to CHANGELOG.md to enhance clarity (remove issues not noteworthy)) + (Commit and push the CHANGELOG.md to develop) + + 3.5. Merge develop into master. DO NOT FAST-FORWARD THE MERGE!!!! + + (From kokkos directory): + git checkout master + git merge --no-ff origin/develop + + 3.6. Update the tag in kokkos/config/master_history.txt + + Tag description: MajorNumber.MinorNumber.WeeksSinceMinorNumberUpdate + Tag field widths: #.#.## + date description: month:day:year + date field widths: ##:##:#### + master description: SHA1 of previous master commit (use `git log`?) + develop description: SHA1 of merged develop branch + SHA1 field width: ######## (8 chars) + + # Append to config/master_history.txt: + + tag: 2.03.13 date: 07:27:2017 master: da314444 develop: 29ccb58a + + git commit --amend -a + + + 3.7. Create the new tag: + + git tag -a #.#.## + + (type the following into the tag message (same as for step 4.3)) + tag: #.#.## + date: mm/dd/yyyy + master: sha1 + develop: sha1 + + 3.8. DO NOT PUSH YET !!! + + +// -------------------------------------------------------------------------------- // + +Step 4: This step can be done on any SEMS machine (e.g. kokkos-dev). Actually, the checkin step requires lots of disk space and RAM. Use ceerws1113 if you have access to it. + + 4.1 Clone the Trilinos corresponding branch (or just switch to it) + + git clone -b develop git@github.com:trilinos/Trilinos.git + TRILINOS_PATH=$PWD/Trilinos + + 4.2 Snapshot Kokkos into Trilinos - this requires python/2.7.9 and that both Trilinos and Kokkos be clean - no untracked or modified files. Run the following outside of the Kokkos and Trilinos source trees. + + module load sems-python/2.7.9 + python KOKKOS_PATH/config/snapshot.py KOKKOS_PATH TRILINOS_PATH/packages + + 4.3. Run checkin-test to push to trilinos using the CI build modules (gcc/4.9.3) + + cd TRILINOS_PATH + mkdir CHECKIN + cd CHECKIN + nohup ../cmake/std/sems/checkin-test-sems.sh --do-all --push & + + 4.4. If there are failures, fix and backtrack. Otherwise, go to next step + +// -------------------------------------------------------------------------------- // + +Step 5: Push Kokkos master to GitHub (requires Owner permission). + + cd KOKKOS_PATH + git push --follow-tags origin master + diff --git a/lib/kokkos/config/master_history.txt b/lib/kokkos/config/master_history.txt index 0447db4b2b..96b05c02e1 100644 --- a/lib/kokkos/config/master_history.txt +++ b/lib/kokkos/config/master_history.txt @@ -8,3 +8,4 @@ tag: 2.02.15 date: 02:10:2017 master: 8c64cd93 develop: 28dea8b6 tag: 2.03.00 date: 04:25:2017 master: 120d9ce7 develop: 015ba641 tag: 2.03.05 date: 05:27:2017 master: 36b92f43 develop: 79073186 tag: 2.03.13 date: 07:27:2017 master: da314444 develop: 29ccb58a +tag: 2.04.00 date: 08:16:2017 master: 54eb75c0 develop: 32fb8ee1 diff --git a/lib/kokkos/config/test_all_sandia b/lib/kokkos/config/test_all_sandia index 005cd20721..e6fcaad261 100755 --- a/lib/kokkos/config/test_all_sandia +++ b/lib/kokkos/config/test_all_sandia @@ -167,7 +167,6 @@ if [ "$MACHINE" = "sems" ]; then "intel/15.0.2 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" "intel/16.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" "intel/16.0.3 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" - "intel/17.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS" "clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" "clang/3.7.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" "clang/3.8.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS" diff --git a/lib/kokkos/core/cmake/KokkosCore_config.h.in b/lib/kokkos/core/cmake/KokkosCore_config.h.in index 621cd54e1c..599c6b0224 100644 --- a/lib/kokkos/core/cmake/KokkosCore_config.h.in +++ b/lib/kokkos/core/cmake/KokkosCore_config.h.in @@ -1,15 +1,15 @@ -#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) -#error "Don't include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." -#else -#define KOKKOS_CORE_CONFIG_H -#endif - /* The trivial 'src/build_common.sh' creates a config * that must stay in sync with this file. */ #cmakedefine KOKKOS_FOR_SIERRA -#ifndef KOKKOS_FOR_SIERRA +#if !defined(KOKKOS_FOR_SIERRA) + +#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H) +#error "Don't include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead." +#else +#define KOKKOS_CORE_CONFIG_H +#endif #cmakedefine KOKKOS_HAVE_CUDA #cmakedefine KOKKOS_HAVE_OPENMP @@ -93,12 +93,6 @@ #cmakedefine KOKKOS_ARCH_PASCAL60 1 #cmakedefine KOKKOS_ARCH_PASCAL61 1 -// Don't forbid users from defining this macro on the command line, -// but still make sure that CMake logic can control its definition. -#ifndef KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA -#cmakedefine KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA 1 -#endif - // TODO: These are currently not used in Kokkos. Should they be removed? #cmakedefine KOKKOS_HAVE_MPI #cmakedefine KOKKOS_HAVE_CUSPARSE @@ -107,4 +101,4 @@ #cmakedefine KOKKOS_USING_DEPRECATED_VIEW #cmakedefine KOKKOS_HAVE_CXX11 -#endif // KOKKOS_FOR_SIERRA +#endif // !defined(KOKKOS_FOR_SIERRA) diff --git a/lib/kokkos/core/src/CMakeLists.txt b/lib/kokkos/core/src/CMakeLists.txt index 492470d05d..0d5d97a829 100644 --- a/lib/kokkos/core/src/CMakeLists.txt +++ b/lib/kokkos/core/src/CMakeLists.txt @@ -9,30 +9,6 @@ TRIBITS_ADD_OPTION_AND_DEFINE( ASSERT_DEFINED(${PROJECT_NAME}_ENABLE_CXX11) ASSERT_DEFINED(${PACKAGE_NAME}_ENABLE_CUDA) -# Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA governs whether Kokkos allows -# use of lambdas at the outer level of parallel dispatch (that is, as -# the argument to an outer parallel_for, parallel_reduce, or -# parallel_scan). This works with non-CUDA execution spaces if C++11 -# is enabled. It does not currently work with public releases of -# CUDA. If that changes, please change the default here to ON if CUDA -# and C++11 are ON. -IF (${PROJECT_NAME}_ENABLE_CXX11) - IF (${PACKAGE_NAME}_ENABLE_CUDA) - SET(Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA_DEFAULT OFF) - ELSE () - SET(Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA_DEFAULT ON) - ENDIF () -ELSE () - SET(Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA_DEFAULT OFF) -ENDIF () - -TRIBITS_ADD_OPTION_AND_DEFINE( - Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA - KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA - "Whether Kokkos allows use of lambdas at the outer level of parallel dispatch (that is, as the argument to an outer parallel_for, parallel_reduce, or parallel_scan). This requires C++11. It also does not currently work with public releases of CUDA. As a result, even if C++11 is enabled, this will be OFF by default if CUDA is enabled. If this option is ON, the macro KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA will be defined. For compatibility with Kokkos' Makefile build system, it is also possible to define that macro on the command line." - ${Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA_DEFAULT} - ) - TRIBITS_CONFIGURE_FILE(${PACKAGE_NAME}_config.h) INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR}) diff --git a/lib/kokkos/core/src/Kokkos_Array.hpp b/lib/kokkos/core/src/Kokkos_Array.hpp index abb263b7cc..43e6386b54 100644 --- a/lib/kokkos/core/src/Kokkos_Array.hpp +++ b/lib/kokkos/core/src/Kokkos_Array.hpp @@ -152,10 +152,10 @@ public: KOKKOS_INLINE_FUNCTION pointer data() { return pointer(0) ; } KOKKOS_INLINE_FUNCTION const_pointer data() const { return const_pointer(0); } - ~Array() = default ; - Array() = default ; - Array( const Array & ) = default ; - Array & operator = ( const Array & ) = default ; + KOKKOS_FUNCTION_DEFAULTED ~Array() = default ; + KOKKOS_FUNCTION_DEFAULTED Array() = default ; + KOKKOS_FUNCTION_DEFAULTED Array( const Array & ) = default ; + KOKKOS_FUNCTION_DEFAULTED Array & operator = ( const Array & ) = default ; // Some supported compilers are not sufficiently C++11 compliant // for default move constructor and move assignment operator. @@ -209,7 +209,7 @@ public: KOKKOS_INLINE_FUNCTION pointer data() { return m_elem ; } KOKKOS_INLINE_FUNCTION const_pointer data() const { return m_elem ; } - ~Array() = default ; + KOKKOS_FUNCTION_DEFAULTED ~Array() = default ; Array() = delete ; Array( const Array & rhs ) = delete ; @@ -278,7 +278,7 @@ public: KOKKOS_INLINE_FUNCTION pointer data() { return m_elem ; } KOKKOS_INLINE_FUNCTION const_pointer data() const { return m_elem ; } - ~Array() = default ; + KOKKOS_FUNCTION_DEFAULTED ~Array() = default ; Array() = delete ; Array( const Array & ) = delete ; diff --git a/lib/kokkos/core/src/Kokkos_Atomic.hpp b/lib/kokkos/core/src/Kokkos_Atomic.hpp index 3c8673c66a..54a97a16c1 100644 --- a/lib/kokkos/core/src/Kokkos_Atomic.hpp +++ b/lib/kokkos/core/src/Kokkos_Atomic.hpp @@ -80,6 +80,11 @@ // Compiling NVIDIA device code, must use Cuda atomics: #define KOKKOS_ENABLE_CUDA_ATOMICS + +#elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_ROCM_GPU) + +#define KOKKOS_ENABLE_ROCM_ATOMICS + #endif #if ! defined( KOKKOS_ENABLE_GNU_ATOMICS ) && \ @@ -154,6 +159,19 @@ const char * atomic_query_version() } // namespace Kokkos +#if defined( KOKKOS_ENABLE_ROCM ) +#include +namespace Kokkos { +namespace Impl { +extern KOKKOS_INLINE_FUNCTION +bool lock_address_rocm_space(void* ptr); + +extern KOKKOS_INLINE_FUNCTION +void unlock_address_rocm_space(void* ptr); +} +} +#endif + #ifdef _WIN32 #include "impl/Kokkos_Atomic_Windows.hpp" #else diff --git a/lib/kokkos/core/src/Kokkos_Complex.hpp b/lib/kokkos/core/src/Kokkos_Complex.hpp index 1fe964a6d2..26b47a8b74 100644 --- a/lib/kokkos/core/src/Kokkos_Complex.hpp +++ b/lib/kokkos/core/src/Kokkos_Complex.hpp @@ -107,6 +107,11 @@ public: re_ (val), im_ (0.0) {} + // BUG HCC WORKAROUND + KOKKOS_INLINE_FUNCTION complex( const RealType& re, const RealType& im): + re_ (re), im_ (im) + {} + //! Constructor that takes the real and imaginary parts. template KOKKOS_INLINE_FUNCTION complex (const RealType1& re, const RealType2& im) : @@ -227,6 +232,16 @@ public: return re_; } + //! Set the imaginary part of this complex number. + KOKKOS_INLINE_FUNCTION void imag (RealType v) { + im_ = v; + } + + //! Set the real part of this complex number. + KOKKOS_INLINE_FUNCTION void real (RealType v) { + re_ = v; + } + KOKKOS_INLINE_FUNCTION complex& operator += (const complex& src) { re_ += src.re_; @@ -299,7 +314,7 @@ public: // Scale (by the "1-norm" of y) to avoid unwarranted overflow. // If the real part is +/-Inf and the imaginary part is -/+Inf, // this won't change the result. - const RealType s = ::fabs (y.real ()) + ::fabs (y.imag ()); + const RealType s = std::fabs (y.real ()) + std::fabs (y.imag ()); // If s is 0, then y is zero, so x/y == real(x)/0 + i*imag(x)/0. // In that case, the relation x/y == (x/s) / (y/s) doesn't hold, @@ -537,7 +552,7 @@ operator / (const complex& x, const complex& y) { // Scale (by the "1-norm" of y) to avoid unwarranted overflow. // If the real part is +/-Inf and the imaginary part is -/+Inf, // this won't change the result. - const RealType s = ::fabs (real (y)) + ::fabs (imag (y)); + const RealType s = std::fabs (real (y)) + std::fabs (imag (y)); // If s is 0, then y is zero, so x/y == real(x)/0 + i*imag(x)/0. // In that case, the relation x/y == (x/s) / (y/s) doesn't hold, diff --git a/lib/kokkos/core/src/Kokkos_Core.hpp b/lib/kokkos/core/src/Kokkos_Core.hpp index ddb11d2894..3748c35eb0 100644 --- a/lib/kokkos/core/src/Kokkos_Core.hpp +++ b/lib/kokkos/core/src/Kokkos_Core.hpp @@ -74,6 +74,10 @@ #include #endif +#if defined( KOKKOS_ENABLE_ROCM ) +#include +#endif + #include #include #include diff --git a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp index 8c080f7a8f..29001e19ed 100644 --- a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp +++ b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp @@ -122,6 +122,13 @@ class CudaHostPinnedSpace; ///< Memory space on Host accessible to Cuda GPU class Cuda; ///< Execution space for Cuda GPU #endif +#if defined( KOKKOS_ENABLE_ROCM ) +namespace Experimental { +class ROCmSpace ; ///< Memory space on ROCm GPU +class ROCm ; ///< Execution space for ROCm GPU +} +#endif + template struct Device; @@ -140,6 +147,8 @@ namespace Kokkos { typedef Cuda DefaultExecutionSpace; #elif defined ( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET ) typedef Experimental::OpenMPTarget DefaultExecutionSpace ; +#elif defined ( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM ) + typedef Experimental::ROCm DefaultExecutionSpace ; #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP ) typedef OpenMP DefaultExecutionSpace; #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) @@ -185,6 +194,8 @@ namespace Impl { #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA ) && defined( KOKKOS_ENABLE_CUDA ) typedef Kokkos::CudaSpace ActiveExecutionMemorySpace; +#elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_ROCM_GPU ) +typedef Kokkos::HostSpace ActiveExecutionMemorySpace ; #elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) typedef Kokkos::HostSpace ActiveExecutionMemorySpace; #else diff --git a/lib/kokkos/core/src/Kokkos_Crs.hpp b/lib/kokkos/core/src/Kokkos_Crs.hpp index 93b3fa5ca9..f089c16ad2 100644 --- a/lib/kokkos/core/src/Kokkos_Crs.hpp +++ b/lib/kokkos/core/src/Kokkos_Crs.hpp @@ -98,18 +98,18 @@ public: typedef View row_map_type; typedef View entries_type; - entries_type entries; row_map_type row_map; + entries_type entries; //! Construct an empty view. - Crs () : entries(), row_map() {} + Crs() : row_map(), entries() {} //! Copy constructor (shallow copy). - Crs (const Crs& rhs) : entries (rhs.entries), row_map (rhs.row_map) + Crs(const Crs& rhs) : row_map(rhs.row_map), entries(rhs.entries) {} template - Crs (const EntriesType& entries_,const RowMapType& row_map_) : entries (entries_), row_map (row_map_) + Crs(const RowMapType& row_map_, const EntriesType& entries_) : row_map(row_map_), entries(entries_) {} /** \brief Assign to a view of the rhs array. @@ -117,8 +117,8 @@ public: * then allocated memory is deallocated. */ Crs& operator= (const Crs& rhs) { - entries = rhs.entries; row_map = rhs.row_map; + entries = rhs.entries; return *this; } @@ -151,7 +151,7 @@ void get_crs_transpose_counts( template< class OutCounts, class InCrs> -void get_crs_row_map_from_counts( +typename OutCounts::value_type get_crs_row_map_from_counts( OutCounts& out, InCrs const& in, std::string const& name = "row_map"); @@ -204,18 +204,20 @@ class CrsRowMapFromCounts { using execution_space = typename InCounts::execution_space; using value_type = typename OutRowMap::value_type; using index_type = typename InCounts::size_type; + using last_value_type = Kokkos::View; private: - InCounts in; - OutRowMap out; + InCounts m_in; + OutRowMap m_out; + last_value_type m_last_value; public: KOKKOS_INLINE_FUNCTION void operator()(index_type i, value_type& update, bool final_pass) const { - update += in(i); - if (final_pass) { - out(i + 1) = update; - if (i == 0) { - out(0) = 0; - } + if (i < m_in.size()) { + update += m_in(i); + if (final_pass) m_out(i + 1) = update; + } else if (final_pass) { + m_out(0) = 0; + m_last_value() = update; } } KOKKOS_INLINE_FUNCTION @@ -226,12 +228,16 @@ class CrsRowMapFromCounts { } using self_type = CrsRowMapFromCounts; CrsRowMapFromCounts(InCounts const& arg_in, OutRowMap const& arg_out): - in(arg_in),out(arg_out) { + m_in(arg_in), m_out(arg_out), m_last_value("last_value") { + } + value_type execute() { using policy_type = RangePolicy; using closure_type = Kokkos::Impl::ParallelScan; - closure_type closure(*this, policy_type(0, in.size())); + closure_type closure(*this, policy_type(0, m_in.size() + 1)); closure.execute(); - execution_space::fence(); + auto last_value = Kokkos::create_mirror_view(m_last_value); + Kokkos::deep_copy(last_value, m_last_value); + return last_value(); } }; @@ -297,13 +303,14 @@ void get_crs_transpose_counts( template< class OutRowMap, class InCounts> -void get_crs_row_map_from_counts( +typename OutRowMap::value_type get_crs_row_map_from_counts( OutRowMap& out, InCounts const& in, std::string const& name) { out = OutRowMap(ViewAllocateWithoutInitializing(name), in.size() + 1); Kokkos::Impl::Experimental:: CrsRowMapFromCounts functor(in, out); + return functor.execute(); } template< class DataType, @@ -328,6 +335,65 @@ void transpose_crs( FillCrsTransposeEntries entries_functor(in, out); } +template< class CrsType, + class Functor> +struct CountAndFill { + using data_type = typename CrsType::size_type; + using size_type = typename CrsType::size_type; + using row_map_type = typename CrsType::row_map_type; + using entries_type = typename CrsType::entries_type; + using counts_type = row_map_type; + CrsType m_crs; + Functor m_functor; + counts_type m_counts; + struct Count {}; + KOKKOS_INLINE_FUNCTION void operator()(Count, size_type i) const { + m_counts(i) = m_functor(i, nullptr); + } + struct Fill {}; + KOKKOS_INLINE_FUNCTION void operator()(Fill, size_type i) const { + auto j = m_crs.row_map(i); + data_type* fill = &(m_crs.entries(j)); + m_functor(i, fill); + } + using self_type = CountAndFill; + CountAndFill(CrsType& crs, size_type nrows, Functor const& f): + m_crs(crs), + m_functor(f) + { + using execution_space = typename CrsType::execution_space; + m_counts = counts_type("counts", nrows); + { + using count_policy_type = RangePolicy; + using count_closure_type = + Kokkos::Impl::ParallelFor; + const count_closure_type closure(*this, count_policy_type(0, nrows)); + closure.execute(); + } + auto nentries = Kokkos::Experimental:: + get_crs_row_map_from_counts(m_crs.row_map, m_counts); + m_counts = counts_type(); + m_crs.entries = entries_type("entries", nentries); + { + using fill_policy_type = RangePolicy; + using fill_closure_type = + Kokkos::Impl::ParallelFor; + const fill_closure_type closure(*this, fill_policy_type(0, nrows)); + closure.execute(); + } + crs = m_crs; + } +}; + +template< class CrsType, + class Functor> +void count_and_fill_crs( + CrsType& crs, + typename CrsType::size_type nrows, + Functor const& f) { + Kokkos::Experimental::CountAndFill(crs, nrows, f); +} + }} // namespace Kokkos::Experimental #endif /* #define KOKKOS_CRS_HPP */ diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp index 250ef6630a..7137eaae4b 100644 --- a/lib/kokkos/core/src/Kokkos_Macros.hpp +++ b/lib/kokkos/core/src/Kokkos_Macros.hpp @@ -96,6 +96,14 @@ //---------------------------------------------------------------------------- +#if defined(KOKKOS_ENABLE_SERIAL) || defined(KOKKOS_ENABLE_THREADS) || \ + defined(KOKKOS_ENABLE_OPENMP) || defined(KOKKOS_ENABLE_QTHREADS) || \ + defined(KOKKOS_ENABLE_ROCM) || defined(KOKKOS_ENABLE_OPENMPTARGET) + #define KOKKOS_INTERNAL_ENABLE_NON_CUDA_BACKEND +#endif + +#define KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA + #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ ) // Compiling with a CUDA compiler. // @@ -133,6 +141,9 @@ #if ( CUDA_VERSION < 8000 ) && defined( __NVCC__ ) #define KOKKOS_LAMBDA [=]__device__ + #if defined( KOKKOS_INTERNAL_ENABLE_NON_CUDA_BACKEND ) + #undef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA + #endif #else #define KOKKOS_LAMBDA [=]__host__ __device__ @@ -141,16 +152,13 @@ #endif #endif - #define KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA 1 - #endif -#endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ ) - -#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA ) - // Cuda version 8.0 still needs the functor wrapper - #if /* ( CUDA_VERSION < 8000 ) && */ defined( __NVCC__ ) + #if defined( __NVCC__ ) #define KOKKOS_IMPL_NEED_FUNCTOR_WRAPPER - #endif -#endif + #endif + #else // !defined(KOKKOS_ENABLE_CUDA_LAMBDA) + #undef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA + #endif // !defined(KOKKOS_ENABLE_CUDA_LAMBDA) +#endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ ) //---------------------------------------------------------------------------- // Language info: C++, CUDA, OPENMP @@ -161,8 +169,20 @@ #define KOKKOS_FORCEINLINE_FUNCTION __device__ __host__ __forceinline__ #define KOKKOS_INLINE_FUNCTION __device__ __host__ inline #define KOKKOS_FUNCTION __device__ __host__ + #ifdef KOKKOS_COMPILER_CLANG + #define KOKKOS_FUNCTION_DEFAULTED KOKKOS_FUNCTION + #endif #endif // #if defined( __CUDA_ARCH__ ) +#if defined( KOKKOS_ENABLE_ROCM ) && defined( __HCC__ ) + + #define KOKKOS_FORCEINLINE_FUNCTION __attribute__((amp,cpu)) inline + #define KOKKOS_INLINE_FUNCTION __attribute__((amp,cpu)) inline + #define KOKKOS_FUNCTION __attribute__((amp,cpu)) + #define KOKKOS_LAMBDA [=] __attribute__((amp,cpu)) + #define KOKKOS_FUNCTION_DEFAULTED KOKKOS_FUNCTION +#endif + #if defined( _OPENMP ) // Compiling with OpenMP. // The value of _OPENMP is an integer value YYYYMM @@ -179,15 +199,6 @@ // Host code is compiled again with another compiler. // Device code is compile to 'ptx'. #define KOKKOS_COMPILER_NVCC __NVCC__ -#else - #if !defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA ) - #if !defined( KOKKOS_ENABLE_CUDA ) // Compiling with clang for Cuda does not work with LAMBDAs either - // CUDA (including version 6.5) does not support giving lambdas as - // arguments to global functions. Thus its not currently possible - // to dispatch lambdas from the host. - #define KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA 1 - #endif - #endif #endif // #if defined( __NVCC__ ) #if !defined( KOKKOS_LAMBDA ) @@ -321,6 +332,10 @@ //#define KOKKOS_ENABLE_PRAGMA_LOOPCOUNT 1 //#define KOKKOS_ENABLE_PRAGMA_VECTOR 1 //#define KOKKOS_ENABLE_PRAGMA_SIMD 1 + + #if ! defined( KOKKOS_ENABLE_ASM ) + #define KOKKOS_ENABLE_ASM 1 + #endif #endif //---------------------------------------------------------------------------- @@ -397,6 +412,10 @@ #define KOKKOS_FUNCTION /**/ #endif +#if !defined( KOKKOS_FUNCTION_DEFAULTED ) + #define KOKKOS_FUNCTION_DEFAULTED /**/ +#endif + //---------------------------------------------------------------------------- // Define empty macro for restrict if necessary: @@ -424,6 +443,7 @@ // There is zero or one default execution space specified. #if 1 < ( ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA ) ? 1 : 0 ) + \ + ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM ) ? 1 : 0 ) + \ ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET ) ? 1 : 0 ) + \ ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP ) ? 1 : 0 ) + \ ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) ? 1 : 0 ) + \ @@ -435,6 +455,7 @@ // If default is not specified then chose from enabled execution spaces. // Priority: CUDA, OPENMP, THREADS, QTHREADS, SERIAL #if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA ) +#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) @@ -442,6 +463,8 @@ #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL ) #elif defined( KOKKOS_ENABLE_CUDA ) #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA +#elif defined( KOKKOS_ENABLE_ROCM ) + #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM #elif defined( KOKKOS_ENABLE_OPENMPTARGET ) #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET #elif defined( KOKKOS_ENABLE_OPENMP ) @@ -459,6 +482,8 @@ #if defined( __CUDACC__ ) && defined( __CUDA_ARCH__ ) && defined( KOKKOS_ENABLE_CUDA ) #define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA +#elif defined( __HCC__ ) && defined( __HCC_ACCELERATOR__ ) && defined( KOKKOS_ENABLE_ROCM ) + #define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_ROCM_GPU #else #define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST #endif diff --git a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp index 1da936067d..4ba5812f9e 100644 --- a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp +++ b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp @@ -233,12 +233,24 @@ public: //-------------------------------------------------------------------------- - MemoryPool() = default ; MemoryPool( MemoryPool && ) = default ; MemoryPool( const MemoryPool & ) = default ; MemoryPool & operator = ( MemoryPool && ) = default ; MemoryPool & operator = ( const MemoryPool & ) = default ; + MemoryPool() + : m_tracker() + , m_sb_state_array(0) + , m_sb_state_size(0) + , m_sb_size_lg2(0) + , m_max_block_size_lg2(0) + , m_min_block_size_lg2(0) + , m_sb_count(0) + , m_hint_offset(0) + , m_data_offset(0) + , m_unused_padding(0) + {} + /**\brief Allocate a memory pool from 'memspace'. * * The memory pool will have at least 'min_total_alloc_size' bytes diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp index 9df6d4ba09..c392fc5b9a 100644 --- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp +++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp @@ -1016,7 +1016,7 @@ parallel_reduce( std::string const & arg_label //------------------------------ - #if (KOKKOS_ENABLE_PROFILING) + #if defined(KOKKOS_ENABLE_PROFILING) uint64_t kpID = 0; if(Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::beginParallelReduce(arg_label, 0, &kpID); @@ -1042,7 +1042,7 @@ parallel_reduce( std::string const & arg_label //------------------------------ - #if (KOKKOS_ENABLE_PROFILING) + #if defined(KOKKOS_ENABLE_PROFILING) if(Kokkos::Profiling::profileLibraryLoaded()) { Kokkos::Profiling::endParallelReduce(kpID); } diff --git a/lib/kokkos/core/src/Kokkos_ROCm.hpp b/lib/kokkos/core/src/Kokkos_ROCm.hpp new file mode 100644 index 0000000000..b13b0b01de --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_ROCm.hpp @@ -0,0 +1,220 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_ROCM_HPP +#define KOKKOS_ROCM_HPP + +#include + +#if defined( KOKKOS_ENABLE_ROCM ) +#include +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#include +#include +#include +#include +#include +#include +#include +#include +#include + +/*--------------------------------------------------------------------------*/ + +#include +#include +#include + +#if defined( __HCC_ACCELERATOR__ ) + +using namespace ::Concurrency::precise_math ; + +#endif + +/*--------------------------------------------------------------------------*/ + +namespace Kokkos { +namespace Impl { +class ROCmExec ; +} // namespace Impl +} // namespace Kokkos + +/*--------------------------------------------------------------------------*/ + +namespace Kokkos { +namespace Experimental { +/// \class ROCm +/// \brief Kokkos device for multicore processors in the host memory space. +class ROCm { +public: + //------------------------------------ + //! \name Type declarations that all Kokkos devices must provide. + //@{ + + //! Tag this class as a kokkos execution space + typedef ROCm execution_space ; + typedef ROCmSpace memory_space ; + typedef Kokkos::Device device_type; + + typedef LayoutLeft array_layout ; + typedef HostSpace::size_type size_type ; + + typedef ScratchMemorySpace< ROCm > scratch_memory_space ; + + ~ROCm() {} + ROCm(); +// explicit ROCm( const int instance_id ); + + ROCm( ROCm && ) = default ; + ROCm( const ROCm & ) = default ; + ROCm & operator = ( ROCm && ) = default ; + ROCm & operator = ( const ROCm & ) = default ; + + + //@} + //------------------------------------ + //! \name Functions that all Kokkos devices must implement. + //@{ + + KOKKOS_INLINE_FUNCTION static int in_parallel() { +#if defined( __HCC_ACCELERATOR__ ) + return true; +#else + return false; +#endif + } + + /** \brief Set the device in a "sleep" state. */ + static bool sleep() ; + + /** \brief Wake the device from the 'sleep' state. A noop for OpenMP. */ + static bool wake() ; + + /** \brief Wait until all dispatched functors complete. A noop for OpenMP. */ + static void fence() ; + + /// \brief Print configuration information to the given output stream. + static void print_configuration( std::ostream & , const bool detail = false ); + + /// \brief Free any resources being consumed by the device. + static void finalize() ; + + /** \brief Initialize the device. + * + */ + struct SelectDevice { + int rocm_device_id ; + SelectDevice() : rocm_device_id(1) {} + explicit SelectDevice( int id ) : rocm_device_id( id+1 ) {} + }; + + int rocm_device() const { return m_device ; } + bool isAPU(); + bool isAPU(int device); + + static void initialize( const SelectDevice = SelectDevice()); + + static int is_initialized(); + +// static size_type device_arch(); + +// static size_type detect_device_count(); + + + static int concurrency() ; + static const char* name(); +private: + int m_device ; + +}; +} +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { + +template<> +struct MemorySpaceAccess + < Kokkos::Experimental::ROCmSpace + , Kokkos::Experimental::ROCm::scratch_memory_space + > +{ + enum { assignable = false }; + enum { accessible = true }; + enum { deepcopy = false }; +}; + +template<> +struct VerifyExecutionCanAccessMemorySpace + < Kokkos::Experimental::ROCm::memory_space + , Kokkos::Experimental::ROCm::scratch_memory_space + > +{ + enum { value = true }; + KOKKOS_INLINE_FUNCTION static void verify( void ) { } + KOKKOS_INLINE_FUNCTION static void verify( const void * ) { } +}; + +template<> +struct VerifyExecutionCanAccessMemorySpace + < Kokkos::HostSpace + , Kokkos::Experimental::ROCm::scratch_memory_space + > +{ + enum { value = false }; + inline static void verify( void ) { Experimental::ROCmSpace::access_error(); } + inline static void verify( const void * p ) { Experimental::ROCmSpace::access_error(p); } +}; +} // namespace Experimental +} // namespace Kokkos + + +#include +#include + +#endif +#endif + + diff --git a/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp b/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp new file mode 100644 index 0000000000..dce6a3cb3f --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp @@ -0,0 +1,622 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_ROCMSPACE_HPP +#define KOKKOS_ROCMSPACE_HPP + +#include + +#if defined( KOKKOS_ENABLE_ROCM ) + +#include +#include +#include + +#include + + +/*--------------------------------------------------------------------------*/ + +namespace Kokkos { +namespace Experimental { +/** \brief ROCm on-device memory management */ + +class ROCmSpace { +public: + + //! Tag this class as a kokkos memory space + typedef ROCmSpace memory_space ; + typedef Kokkos::Experimental::ROCm execution_space ; + typedef Kokkos::Device device_type; + + typedef unsigned int size_type ; + + /*--------------------------------*/ + + ROCmSpace(); + ROCmSpace( ROCmSpace && rhs ) = default ; + ROCmSpace( const ROCmSpace & rhs ) = default ; + ROCmSpace & operator = ( ROCmSpace && rhs ) = default ; + ROCmSpace & operator = ( const ROCmSpace & rhs ) = default ; + ~ROCmSpace() = default ; + + /**\brief Allocate untracked memory in the rocm space */ + void * allocate( const size_t arg_alloc_size ) const ; + + /**\brief Deallocate untracked memory in the rocm space */ + void deallocate( void * const arg_alloc_ptr + , const size_t arg_alloc_size ) const ; + + /**\brief Return Name of the MemorySpace */ + static constexpr const char* name() { return m_name; }; + + /*--------------------------------*/ + /** \brief Error reporting for HostSpace attempt to access ROCmSpace */ + static void access_error(); + static void access_error( const void * const ); + +private: + + int m_device ; ///< Which ROCm device + + static constexpr const char* m_name = "ROCm"; + friend class Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > ; +}; + +} // namespace Experimental + +namespace Impl { + +void * rocm_device_allocate(int); +void * rocm_hostpinned_allocate(int); +void rocm_device_free(void * ); + +/// \brief Initialize lock array for arbitrary size atomics. +/// +/// Arbitrary atomics are implemented using a hash table of locks +/// where the hash value is derived from the address of the +/// object for which an atomic operation is performed. +/// This function initializes the locks to zero (unset). +void init_lock_arrays_rocm_space(); + +/// \brief Retrieve the pointer to the lock array for arbitrary size atomics. +/// +/// Arbitrary atomics are implemented using a hash table of locks +/// where the hash value is derived from the address of the +/// object for which an atomic operation is performed. +/// This function retrieves the lock array pointer. +/// If the array is not yet allocated it will do so. +int* atomic_lock_array_rocm_space_ptr(bool deallocate = false); + +/// \brief Retrieve the pointer to the scratch array for team and thread private global memory. +/// +/// Team and Thread private scratch allocations in +/// global memory are aquired via locks. +/// This function retrieves the lock array pointer. +/// If the array is not yet allocated it will do so. +int* scratch_lock_array_rocm_space_ptr(bool deallocate = false); + +/// \brief Retrieve the pointer to the scratch array for unique identifiers. +/// +/// Unique identifiers in the range 0-ROCm::concurrency +/// are provided via locks. +/// This function retrieves the lock array pointer. +/// If the array is not yet allocated it will do so. +int* threadid_lock_array_rocm_space_ptr(bool deallocate = false); +} +} // namespace Kokkos + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ + + +namespace Kokkos { +namespace Experimental { +/** \brief Host memory that is accessible to ROCm execution space + * through ROCm's host-pinned memory allocation. + */ +class ROCmHostPinnedSpace { +public: + + //! Tag this class as a kokkos memory space + /** \brief Memory is in HostSpace so use the HostSpace::execution_space */ + typedef HostSpace::execution_space execution_space ; + typedef ROCmHostPinnedSpace memory_space ; + typedef Kokkos::Device device_type; + typedef unsigned int size_type ; + + /*--------------------------------*/ + + ROCmHostPinnedSpace(); + ROCmHostPinnedSpace( ROCmHostPinnedSpace && rhs ) = default ; + ROCmHostPinnedSpace( const ROCmHostPinnedSpace & rhs ) = default ; + ROCmHostPinnedSpace & operator = ( ROCmHostPinnedSpace && rhs ) = default ; + ROCmHostPinnedSpace & operator = ( const ROCmHostPinnedSpace & rhs ) = default ; + ~ROCmHostPinnedSpace() = default ; + + /**\brief Allocate untracked memory in the space */ + void * allocate( const size_t arg_alloc_size ) const ; + + /**\brief Deallocate untracked memory in the space */ + void deallocate( void * const arg_alloc_ptr + , const size_t arg_alloc_size ) const ; + + /**\brief Return Name of the MemorySpace */ + static constexpr const char* name() { return m_name; }; + +private: + + static constexpr const char* m_name = "ROCmHostPinned"; + + /*--------------------------------*/ +}; +} // namespace Experimental +} // namespace Kokkos + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ + +namespace Kokkos { +namespace Impl { + +static_assert( Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmSpace >::assignable , "" ); + +//---------------------------------------- + +template<> +struct MemorySpaceAccess< Kokkos::HostSpace , Kokkos::Experimental::ROCmSpace > { + enum { assignable = false }; + enum { accessible = false }; + enum { deepcopy = true }; +}; + +template<> +struct MemorySpaceAccess< Kokkos::HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace > { + // HostSpace::execution_space == ROCmHostPinnedSpace::execution_space + enum { assignable = true }; + enum { accessible = true }; + enum { deepcopy = true }; +}; + +//---------------------------------------- + +template<> +struct MemorySpaceAccess< Kokkos::Experimental::ROCmSpace , Kokkos::HostSpace > { + enum { assignable = false }; + enum { accessible = false }; + enum { deepcopy = true }; +}; + +template<> +struct MemorySpaceAccess< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmHostPinnedSpace > { + // ROCmSpace::execution_space != ROCmHostPinnedSpace::execution_space + enum { assignable = false }; + enum { accessible = true }; // ROCmSpace::execution_space + enum { deepcopy = true }; +}; + + +//---------------------------------------- +// ROCmHostPinnedSpace::execution_space == HostSpace::execution_space +// ROCmHostPinnedSpace accessible to both ROCm and Host + +template<> +struct MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::HostSpace > { + enum { assignable = false }; // Cannot access from ROCm + enum { accessible = true }; // ROCmHostPinnedSpace::execution_space + enum { deepcopy = true }; +}; + +template<> +struct MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmSpace > { + enum { assignable = false }; // Cannot access from Host + enum { accessible = false }; + enum { deepcopy = true }; +}; + +}; +//---------------------------------------- + +} // namespace Kokkos::Impl + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ + +namespace Kokkos { +namespace Impl { + +hc::completion_future DeepCopyAsyncROCm( void * dst , const void * src , size_t n); + +template<> struct DeepCopy< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm> +{ + DeepCopy( void * dst , const void * src , size_t ); + DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t ); +}; + +template<> struct DeepCopy< Kokkos::Experimental::ROCmSpace , HostSpace , Kokkos::Experimental::ROCm > +{ + DeepCopy( void * dst , const void * src , size_t ); + DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t ); +}; + +template<> struct DeepCopy< HostSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm > +{ + DeepCopy( void * dst , const void * src , size_t ); + DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t ); +}; + +template struct DeepCopy< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmSpace , ExecutionSpace > +{ + inline + DeepCopy( void * dst , const void * src , size_t n ) + { (void) DeepCopy< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm >( dst , src , n ); } + + inline + DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) + { + exec.fence(); + hc::completion_future fut = DeepCopyAsyncROCm (dst,src,n); + fut.wait(); +// DeepCopy (dst,src,n); + } +}; + +template struct DeepCopy< Kokkos::Experimental::ROCmSpace , HostSpace , ExecutionSpace > +{ + inline + DeepCopy( void * dst , const void * src , size_t n ) + { (void) DeepCopy< Kokkos::Experimental::ROCmSpace , HostSpace , Kokkos::Experimental::ROCm>( dst , src , n ); } + + inline + DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) + { + exec.fence(); + DeepCopy (dst,src,n); + } +}; + +template +struct DeepCopy< HostSpace , Kokkos::Experimental::ROCmSpace , ExecutionSpace > +{ + inline + DeepCopy( void * dst , const void * src , size_t n ) + { (void) DeepCopy< HostSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm >( dst , src , n ); } + + inline + DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) + { + exec.fence(); + DeepCopy (dst,src,n); + } +}; + +template<> struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCm> +{ + DeepCopy( void * dst , const void * src , size_t ); + DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t ); +}; + +template<> struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , HostSpace , Kokkos::Experimental::ROCm > +{ + DeepCopy( void * dst , const void * src , size_t ); + DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t ); +}; + +template<> struct DeepCopy< HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCm > +{ + DeepCopy( void * dst , const void * src , size_t ); + DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t ); +}; + +template +struct DeepCopy< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmHostPinnedSpace , ExecutionSpace> +{ + inline + DeepCopy( void * dst , const void * src , size_t n ) + { (void) DeepCopy< Kokkos::Experimental::ROCmSpace , HostSpace , Kokkos::Experimental::ROCm >( dst , src , n ); } + + inline + DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) + { + exec.fence(); + hc::completion_future fut = DeepCopyAsyncROCm (dst,src,n); + fut.wait(); +// DeepCopyROCm (dst,src,n); + } +}; + +template struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmSpace , ExecutionSpace > +{ + inline + DeepCopy( void * dst , const void * src , size_t n ) + { (void) DeepCopy< HostSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm >( dst , src , n ); } + + inline + DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) + { + exec.fence(); + hc::completion_future fut = DeepCopyAsyncROCm (dst,src,n); + fut.wait(); +// DeepCopyROCm (dst,src,n); + } +}; + + + +template struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmHostPinnedSpace , ExecutionSpace > +{ + inline + DeepCopy( void * dst , const void * src , size_t n ) + { (void) DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCm >( dst , src , n ); } + + inline + DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) + { + exec.fence(); +// hc::completion_future fut = DeepCopyAsyncROCm (dst,src,n); +// fut.wait(); +// DeepCopyAsyncROCm (dst,src,n); + DeepCopy (dst,src,n); + } +}; + +template struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , HostSpace , ExecutionSpace > +{ + inline + DeepCopy( void * dst , const void * src , size_t n ) + { (void) DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , HostSpace , Kokkos::Experimental::ROCm>( dst , src , n ); } + + inline + DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) + { + exec.fence(); + DeepCopy (dst,src,n); + } +}; + +template +struct DeepCopy< HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace , ExecutionSpace > +{ + inline + DeepCopy( void * dst , const void * src , size_t n ) + { (void) DeepCopy< HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCm >( dst , src , n ); } + + inline + DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n ) + { + exec.fence(); + DeepCopy (dst,src,n); + } +}; +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +/** Running in ROCmSpace attempting to access HostSpace: error */ +template<> +struct VerifyExecutionCanAccessMemorySpace< Kokkos::Experimental::ROCmSpace , Kokkos::HostSpace > +{ + enum { value = false }; + KOKKOS_INLINE_FUNCTION static void verify( void ) + { Kokkos::abort("ROCm code attempted to access HostSpace memory"); } + + KOKKOS_INLINE_FUNCTION static void verify( const void * ) + { Kokkos::abort("ROCm code attempted to access HostSpace memory"); } +}; + +/** Running in ROCmSpace accessing ROCmHostPinnedSpace: ok */ +template<> +struct VerifyExecutionCanAccessMemorySpace< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmHostPinnedSpace > +{ + enum { value = true }; + KOKKOS_INLINE_FUNCTION static void verify( void ) { } + KOKKOS_INLINE_FUNCTION static void verify( const void * ) { } +}; + +/** Running in ROCmSpace attempting to access an unknown space: error */ +template< class OtherSpace > +struct VerifyExecutionCanAccessMemorySpace< + typename enable_if< ! is_same::value , Kokkos::Experimental::ROCmSpace >::type , + OtherSpace > +{ + enum { value = false }; + KOKKOS_INLINE_FUNCTION static void verify( void ) + { Kokkos::abort("ROCm code attempted to access unknown Space memory"); } + + KOKKOS_INLINE_FUNCTION static void verify( const void * ) + { Kokkos::abort("ROCm code attempted to access unknown Space memory"); } +}; + +//---------------------------------------------------------------------------- +/** Running in HostSpace attempting to access ROCmSpace */ +template<> +struct VerifyExecutionCanAccessMemorySpace< Kokkos::HostSpace , Kokkos::Experimental::ROCmSpace > +{ + enum { value = false }; + inline static void verify( void ) { Kokkos::Experimental::ROCmSpace::access_error(); } + inline static void verify( const void * p ) { Kokkos::Experimental::ROCmSpace::access_error(p); } +}; + +/** Running in HostSpace accessing ROCmHostPinnedSpace is OK */ +template<> +struct VerifyExecutionCanAccessMemorySpace< Kokkos::HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace > +{ + enum { value = true }; + KOKKOS_INLINE_FUNCTION static void verify( void ) {} + KOKKOS_INLINE_FUNCTION static void verify( const void * ) {} +}; +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template<> +class SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > + : public SharedAllocationRecord< void , void > +{ +private: + + + typedef SharedAllocationRecord< void , void > RecordBase ; + + SharedAllocationRecord( const SharedAllocationRecord & ) = delete ; + SharedAllocationRecord & operator = ( const SharedAllocationRecord & ) = delete ; + + static void deallocate( RecordBase * ); + + static RecordBase s_root_record ; + + const Kokkos::Experimental::ROCmSpace m_space ; + +protected: + + ~SharedAllocationRecord(); + + SharedAllocationRecord( const Kokkos::Experimental::ROCmSpace & arg_space + , const std::string & arg_label + , const size_t arg_alloc_size + , const RecordBase::function_type arg_dealloc = & deallocate + ); + +public: + + std::string get_label() const ; + + static SharedAllocationRecord * allocate( const Kokkos::Experimental::ROCmSpace & arg_space + , const std::string & arg_label + , const size_t arg_alloc_size ); + + /**\brief Allocate tracked memory in the space */ + static + void * allocate_tracked( const Kokkos::Experimental::ROCmSpace & arg_space + , const std::string & arg_label + , const size_t arg_alloc_size ); + + /**\brief Reallocate tracked memory in the space */ + static + void * reallocate_tracked( void * const arg_alloc_ptr + , const size_t arg_alloc_size ); + + /**\brief Deallocate tracked memory in the space */ + static + void deallocate_tracked( void * const arg_alloc_ptr ); + + static SharedAllocationRecord * get_record( void * arg_alloc_ptr ); + + static void print_records( std::ostream & , const Kokkos::Experimental::ROCmSpace & , bool detail = false ); +}; + +template<> +class SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void > + : public SharedAllocationRecord< void , void > +{ +private: + + typedef SharedAllocationRecord< void , void > RecordBase ; + + SharedAllocationRecord( const SharedAllocationRecord & ) = delete ; + SharedAllocationRecord & operator = ( const SharedAllocationRecord & ) = delete ; + + static void deallocate( RecordBase * ); + + static RecordBase s_root_record ; + + const Kokkos::Experimental::ROCmHostPinnedSpace m_space ; + +protected: + + ~SharedAllocationRecord(); + SharedAllocationRecord() : RecordBase(), m_space() {} + + SharedAllocationRecord( const Kokkos::Experimental::ROCmHostPinnedSpace & arg_space + , const std::string & arg_label + , const size_t arg_alloc_size + , const RecordBase::function_type arg_dealloc = & deallocate + ); + +public: + + std::string get_label() const ; + + static SharedAllocationRecord * allocate( const Kokkos::Experimental::ROCmHostPinnedSpace & arg_space + , const std::string & arg_label + , const size_t arg_alloc_size + ); + /**\brief Allocate tracked memory in the space */ + static + void * allocate_tracked( const Kokkos::Experimental::ROCmHostPinnedSpace & arg_space + , const std::string & arg_label + , const size_t arg_alloc_size ); + + /**\brief Reallocate tracked memory in the space */ + static + void * reallocate_tracked( void * const arg_alloc_ptr + , const size_t arg_alloc_size ); + + /**\brief Deallocate tracked memory in the space */ + static + void deallocate_tracked( void * const arg_alloc_ptr ); + + + static SharedAllocationRecord * get_record( void * arg_alloc_ptr ); + + static void print_records( std::ostream & , const Kokkos::Experimental::ROCmHostPinnedSpace & , bool detail = false ); +}; +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_ROCM ) */ +#endif /* #define KOKKOS_ROCMSPACE_HPP */ + diff --git a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp index fcfc91a4ee..079f80f556 100644 --- a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp +++ b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp @@ -681,6 +681,67 @@ public: return f ; } + template < class F > + KOKKOS_FUNCTION + Future< execution_space > + when_all( int narg , F const func ) + { + using input_type = decltype( func(0) ); + using future_type = Future< execution_space > ; + using task_base = Kokkos::Impl::TaskBase< void , void , void > ; + + static_assert( is_future< input_type >::value + , "Functor must return a Kokkos::Future" ); + + future_type f ; + + if ( 0 == narg ) return f ; + + size_t const alloc_size = m_queue->when_all_allocation_size( narg ); + + f.m_task = + reinterpret_cast< task_base * >( m_queue->allocate( alloc_size ) ); + + if ( f.m_task ) { + + // Reference count starts at two: + // +1 to match decrement when task completes + // +1 for the future + + new( f.m_task ) task_base(); + + f.m_task->m_queue = m_queue ; + f.m_task->m_ref_count = 2 ; + f.m_task->m_alloc_size = alloc_size ; + f.m_task->m_dep_count = narg ; + f.m_task->m_task_type = task_base::Aggregate ; + + // Assign dependences, reference counts were already incremented + + task_base * volatile * const dep = + f.m_task->aggregate_dependences(); + + for ( int i = 0 ; i < narg ; ++i ) { + const input_type arg_f = func(i); + if ( 0 != arg_f.m_task ) { + + if ( m_queue != static_cast< queue_type * >( arg_f.m_task->m_queue ) ) { + Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" ); + } + // Increment reference count to track subsequent assignment. + Kokkos::atomic_increment( &(arg_f.m_task->m_ref_count) ); + dep[i] = arg_f.m_task ; + } + } + + Kokkos::memory_fence(); + + m_queue->schedule_aggregate( f.m_task ); + // this when_all may be processed at any moment + } + return f ; + } + //---------------------------------------- KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp index 1754e4a8fb..47b105cfdc 100644 --- a/lib/kokkos/core/src/Kokkos_View.hpp +++ b/lib/kokkos/core/src/Kokkos_View.hpp @@ -2429,6 +2429,7 @@ template < class ValueType > struct CommonViewAllocProp< void, ValueType > { using value_type = ValueType; + using scalar_array_type = ValueType; template < class ... Views > CommonViewAllocProp( const Views & ... ) {} diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Atomic.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Atomic.hpp new file mode 100644 index 0000000000..a93f488203 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Atomic.hpp @@ -0,0 +1,439 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +//#include + +#ifdef KOKKOS_ENABLE_ROCM_ATOMICS +namespace Kokkos { + //ROCm can do: + //Types int/unsigned int + //variants: atomic_exchange/compare_exchange/fetch_add/fetch_sub/fetch_max/fetch_min/fetch_and/fetch_or/fetch_xor/fetch_inc/fetch_dec + + + KOKKOS_INLINE_FUNCTION + int atomic_exchange(int* dest, const int& val) { + return hc::atomic_exchange_int(dest, val); + } + + KOKKOS_INLINE_FUNCTION + unsigned int atomic_exchange(unsigned int* dest, const unsigned int& val) { + return hc::atomic_exchange_unsigned(dest, val); + } + + KOKKOS_INLINE_FUNCTION + int64_t atomic_exchange(int64_t* dest, const int64_t& val) { + return (int64_t)hc::atomic_exchange_uint64((uint64_t*)dest, (const uint64_t&)val); + } + + KOKKOS_INLINE_FUNCTION + uint64_t atomic_exchange(uint64_t* dest, const uint64_t& val) { + return hc::atomic_exchange_uint64(dest, val); + } + + KOKKOS_INLINE_FUNCTION + long long atomic_exchange(long long* dest, const long long& val) { + return (long long)hc::atomic_exchange_uint64((uint64_t*)dest, (const uint64_t&)val); + } + + KOKKOS_INLINE_FUNCTION + unsigned long long atomic_exchange(unsigned long long* dest, const unsigned long long& val) { + return (unsigned long long)hc::atomic_exchange_uint64((uint64_t*)dest, (const uint64_t&)val); + } + + KOKKOS_INLINE_FUNCTION + float atomic_exchange(float* dest, const float& val) { + union U { + int i ; + float f ; + KOKKOS_INLINE_FUNCTION U() {}; + } idest,ival; + idest.f = *dest; + ival.f = val; + idest.i = hc::atomic_exchange_int((int*)dest, ival.i); + return idest.f; + } + + KOKKOS_INLINE_FUNCTION + double atomic_exchange(double* dest, const double& val) { + union U { + uint64_t i ; + double d ; + KOKKOS_INLINE_FUNCTION U() {}; + } idest,ival; + idest.d = *dest; + ival.d = val; + idest.i = hc::atomic_exchange_uint64((uint64_t*)dest, ival.i); + return idest.d; + } + + KOKKOS_INLINE_FUNCTION + int atomic_compare_exchange(int* dest, int compare, const int& val); + + KOKKOS_INLINE_FUNCTION + int64_t atomic_compare_exchange(int64_t* dest, int64_t compare, const int64_t& val); + + template + KOKKOS_INLINE_FUNCTION + T atomic_exchange(T* dest, typename std::enable_if::type val) { + union U { + int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {}; + } assume , oldval , newval ; + + oldval.t = *dest ; + assume.i = oldval.i ; + newval.t = val ; + atomic_compare_exchange( reinterpret_cast(dest) , assume.i, newval.i ); + + return oldval.t ; + } + + template + KOKKOS_INLINE_FUNCTION + T atomic_exchange(T* dest, typename std::enable_if::type val) { + union U { + uint64_t i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {}; + } assume , oldval , newval ; + + oldval.t = *dest ; + + assume.i = oldval.i ; + newval.t = val ; + atomic_compare_exchange( (int64_t*)(dest) , assume.i, newval.i ); + + return oldval.t ; + } + + template + KOKKOS_INLINE_FUNCTION + T atomic_exchange(T* dest, typename std::enable_if::type val) { + return val; + } + + KOKKOS_INLINE_FUNCTION + int atomic_compare_exchange(int* dest, int compare, const int& val) { + return hc::atomic_compare_exchange_int(dest, compare, val); + } + + KOKKOS_INLINE_FUNCTION + unsigned int atomic_compare_exchange(unsigned int* dest, unsigned int compare, const unsigned int& val) { + return hc::atomic_compare_exchange_unsigned(dest, compare, val); + } + + KOKKOS_INLINE_FUNCTION + int64_t atomic_compare_exchange(int64_t* dest, int64_t compare, const int64_t& val) { + return (int64_t) hc::atomic_compare_exchange_uint64((uint64_t*)dest, (uint64_t)compare, (const uint64_t&)val); + } + + KOKKOS_INLINE_FUNCTION + uint64_t atomic_compare_exchange(uint64_t* dest, uint64_t compare, const uint64_t& val) { + return hc::atomic_compare_exchange_uint64(dest, compare, val); + } + + KOKKOS_INLINE_FUNCTION + long long atomic_compare_exchange(long long* dest, long long compare, const long long& val) { + return (long long)hc::atomic_compare_exchange_uint64((uint64_t*)(dest), (uint64_t)(compare), (const uint64_t&)(val)); + } + + KOKKOS_INLINE_FUNCTION + float atomic_compare_exchange(float* dest, float compare, const float& val) { + union U { + int i ; + float f ; + KOKKOS_INLINE_FUNCTION U() {}; + } idest,icompare,ival; + idest.f = *dest; + icompare.f = compare; + ival.f = val; + idest.i = hc::atomic_compare_exchange_int(reinterpret_cast(dest), icompare.i, ival.i); + return idest.f; + } + + KOKKOS_INLINE_FUNCTION + double atomic_compare_exchange(double* dest, double compare, const double& val) { + union U { + uint64_t i ; + double d ; + KOKKOS_INLINE_FUNCTION U() {}; + } idest,icompare,ival; + idest.d = *dest; + icompare.d = compare; + ival.d = val; + idest.i = hc::atomic_compare_exchange_uint64(reinterpret_cast(dest), icompare.i, ival.i); + return idest.d; + } + + template + KOKKOS_INLINE_FUNCTION + T atomic_compare_exchange(volatile T* dest, T compare, typename std::enable_if::type val) { + union U { + int i ; + T f ; + KOKKOS_INLINE_FUNCTION U() {}; + } idest,icompare,ival; + idest.f = *dest; + icompare.f = compare; + ival.f = val; + idest.i = hc::atomic_compare_exchange_int((int*)(dest), icompare.i, ival.i); + return idest.f; + } + + template + KOKKOS_INLINE_FUNCTION + T atomic_compare_exchange(volatile T* dest, T compare, typename std::enable_if::type val) { + union U { + uint64_t i ; + T f ; + KOKKOS_INLINE_FUNCTION U() {}; + } idest,icompare,ival; + idest.f = *dest; + icompare.f = compare; + ival.f = val; + idest.i = hc::atomic_compare_exchange_uint64((uint64_t*)(dest), icompare.i, ival.i); + return idest.f; + } + + template + KOKKOS_INLINE_FUNCTION + T atomic_compare_exchange(volatile T* dest, T compare, typename std::enable_if<(sizeof(T) != sizeof(int32_t)) && (sizeof(T) != sizeof(int64_t)), const T&>::type val) { + return val; + } + + KOKKOS_INLINE_FUNCTION + int atomic_fetch_add (volatile int * dest, const int& val) { + return hc::atomic_fetch_add((int *)dest, val); + } + + KOKKOS_INLINE_FUNCTION + unsigned int atomic_fetch_add(unsigned int* dest, const unsigned int& val) { + return hc::atomic_fetch_add(dest, val); + } + + KOKKOS_INLINE_FUNCTION + unsigned long atomic_fetch_add(volatile unsigned long* dest, const unsigned long& val) { + return (unsigned long)hc::atomic_fetch_add((uint64_t *)dest, (const uint64_t)val); + } + + KOKKOS_INLINE_FUNCTION + int64_t atomic_fetch_add(volatile int64_t* dest, const int64_t& val) { + return (int64_t)hc::atomic_fetch_add((uint64_t *)dest, (const uint64_t&)val); + } + + KOKKOS_INLINE_FUNCTION + char atomic_fetch_add(volatile char * dest, const char& val) { + unsigned int oldval,newval,assume; + oldval = *(int *)dest ; + + do { + assume = oldval ; + newval = assume&0x7fffff00 + ((assume&0xff)+val)&0xff ; + oldval = hc::atomic_compare_exchange_unsigned((unsigned int*)dest, assume,newval); + } while ( assume != oldval ); + + return oldval ; + } + + + KOKKOS_INLINE_FUNCTION + short atomic_fetch_add(volatile short * dest, const short& val) { + unsigned int oldval,newval,assume; + oldval = *(int *)dest ; + + do { + assume = oldval ; + newval = assume&0x7fff0000 + ((assume&0xffff)+val)&0xffff ; + oldval = hc::atomic_compare_exchange_unsigned((unsigned int*)dest, assume,newval); + } while ( assume != oldval ); + + return oldval ; + } + + KOKKOS_INLINE_FUNCTION + long long atomic_fetch_add(volatile long long * dest, const long long& val) { + return (long long)hc::atomic_fetch_add((uint64_t*)dest, (const uint64_t&)val); + } + + + + KOKKOS_INLINE_FUNCTION + int atomic_fetch_sub (volatile int * dest, const int& val) { + return hc::atomic_fetch_sub((int *)dest, val); + } + + KOKKOS_INLINE_FUNCTION + unsigned int atomic_fetch_sub(volatile unsigned int* dest, const unsigned int& val) { + return hc::atomic_fetch_sub((unsigned int *)dest, val); + } + + KOKKOS_INLINE_FUNCTION + int64_t atomic_fetch_sub(int64_t* dest, const int64_t& val) { + return (int64_t)hc::atomic_fetch_add((uint64_t *)dest, -(const uint64_t&)val); +// return (int64_t)hc::atomic_fetch_sub_uint64((uint64_t*)dest, (const uint64_t&)val); + } + + KOKKOS_INLINE_FUNCTION + char atomic_fetch_sub(volatile char * dest, const char& val) { + unsigned int oldval,newval,assume; + oldval = *(int *)dest ; + + do { + assume = oldval ; + newval = assume&0x7fffff00 + ((assume&0xff)-val)&0xff ; + oldval = hc::atomic_compare_exchange_unsigned((unsigned int*)dest, assume,newval); + } while ( assume != oldval ); + + return oldval ; + } + + KOKKOS_INLINE_FUNCTION + short atomic_fetch_sub(volatile short * dest, const short& val) { + unsigned int oldval,newval,assume; + oldval = *(int *)dest ; + + do { + assume = oldval ; + newval = assume&0x7fff0000 + ((assume&0xffff)-val)&0xffff; + oldval = hc::atomic_compare_exchange_unsigned((unsigned int*)dest, assume,newval); + } while ( assume != oldval ); + + return oldval ; + } + + KOKKOS_INLINE_FUNCTION + long long atomic_fetch_sub(volatile long long * dest, const long long& val) { + return (long long)hc::atomic_fetch_add((uint64_t*)dest, -(const uint64_t&)val); + } + + template + KOKKOS_INLINE_FUNCTION + T atomic_fetch_add(volatile T* dest, typename std::enable_if::type val) { + union U { + unsigned int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {}; + } assume , oldval , newval ; + + oldval.t = *dest ; + + do { + assume.i = oldval.i ; + newval.t = assume.t + val ; + oldval.i = atomic_compare_exchange( (unsigned int*)(dest) , assume.i , newval.i ); + } while ( assume.i != oldval.i ); + + return oldval.t ; + } + + template + KOKKOS_INLINE_FUNCTION + T atomic_fetch_add(volatile T* dest, typename std::enable_if::type val) { + union U { + uint64_t i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {}; + } assume , oldval , newval ; + + oldval.t = *dest ; + + do { + assume.i = oldval.i ; + newval.t = assume.t + val ; + oldval.i = atomic_compare_exchange( (uint64_t*)dest , assume.i , newval.i ); + } while ( assume.i != oldval.i ); + + return oldval.t ; + } + + + //WORKAROUND + template + KOKKOS_INLINE_FUNCTION + T atomic_fetch_add(volatile T* dest, typename std::enable_if::type val) { + return val ; + } + + template + KOKKOS_INLINE_FUNCTION + T atomic_fetch_sub(volatile T* dest, typename std::enable_if::type & val) { + union U { + int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {}; + } assume , oldval , newval ; + + oldval.t = *dest ; + + do { + assume.i = oldval.i ; + newval.t = assume.t - val ; + oldval.i = Kokkos::atomic_compare_exchange( (int*)dest , assume.i , newval.i ); + } while ( assume.i != oldval.i ); + + return oldval.t ; + } + + template + KOKKOS_INLINE_FUNCTION + T atomic_fetch_sub(volatile T* dest, typename std::enable_if::type val) { + union U { + int64_t i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {}; + } assume , oldval , newval ; + + oldval.t = *dest ; + + do { + assume.i = oldval.i ; + newval.t = assume.t - val ; + oldval.i = atomic_compare_exchange( (int64_t*)dest , assume.i , newval.i ); + } while ( assume.i != oldval.i ); + + return oldval.t ; + } +} +#endif diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Config.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Config.hpp new file mode 100644 index 0000000000..83b5792a64 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Config.hpp @@ -0,0 +1,51 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef GUARD_CORE_KOKKOS_ROCM_CONFIG_HPP +#define GUARD_CORE_KOKKOS_ROCM_CONFIG_HPP + +#ifndef KOKKOS_ROCM_HAS_WORKAROUNDS +#define KOKKOS_ROCM_HAS_WORKAROUNDS 1 +#endif + +#endif diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp new file mode 100644 index 0000000000..e919d35903 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp @@ -0,0 +1,133 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ +#ifndef KOKKOS_ROCMEXEC_HPP +#define KOKKOS_ROCMEXEC_HPP + +#include +#include +#include +//#include +#include + +#define ROCM_SPACE_ATOMIC_MASK 0x1FFFF +#define ROCM_SPACE_ATOMIC_XOR_MASK 0x15A39 +#define ROCM_CONCURRENCY 20480 +//#define ROCM_CONCURRENCY 81920 # for fiji + +namespace Kokkos { + static int rocm_space_atomic_locks[ROCM_SPACE_ATOMIC_MASK+1]; + static int rocm_space_scratch_locks[ROCM_CONCURRENCY]; + static int rocm_space_threadid_locks[ROCM_CONCURRENCY]; +namespace Impl { +// TODO: mimic cuda implemtation, add dgpu capability + + void init_rocm_atomic_lock_array() { + static int is_initialized = 0; + if(!is_initialized) + { + for(int i = 0; i < ROCM_SPACE_ATOMIC_MASK+1; i++) + rocm_space_atomic_locks[i] = 0; + is_initialized = 1; + } + } + + void init_rocm_scratch_lock_array() { + static int is_initialized = 0; + if(!is_initialized) + { + for(int i = 0; i < ROCM_CONCURRENCY; i++) + rocm_space_scratch_locks[i] = 0; + is_initialized = 1; + } + } + + void init_rocm_threadid_lock_array() { + static int is_initialized = 0; + if(!is_initialized) + { + for(int i = 0; i < ROCM_CONCURRENCY; i++) + rocm_space_threadid_locks[i] = 0; + is_initialized = 1; + } + } + + void init_lock_arrays_rocm_space() { + init_rocm_atomic_lock_array(); +// init_rocm_scratch_lock_array(); +// init_rocm_threadid_lock_array(); + } +} + +} // namespace Kokkos +#if 0 +namespace Kokkos { +namespace Impl { +KOKKOS_INLINE_FUNCTION +bool lock_address_rocm_space(void* ptr) { +#if 0 +return(Kokkos::Impl::lock_address_host_space(ptr)); +#else + size_t offset = size_t(ptr); + offset = offset >> 2; + offset = offset & ROCM_SPACE_ATOMIC_MASK; + return (0 == hc::atomic_compare_exchange(&rocm_space_atomic_locks[offset],0,1)); +#endif +} + +KOKKOS_INLINE_FUNCTION +void unlock_address_rocm_space(void* ptr) { +#if 0 +Kokkos::Impl::unlock_address_host_space(ptr) ; +#else + size_t offset = size_t(ptr); + offset = offset >> 2; + offset = offset & ROCM_SPACE_ATOMIC_MASK; + hc::atomic_exchange( &rocm_space_atomic_locks[ offset ], 0); +#endif +} + +} +} // namespace Kokkos +#endif + +#endif /* #ifndef KOKKOS_ROCMEXEC_HPP */ diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp new file mode 100644 index 0000000000..48a27eb11d --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp @@ -0,0 +1,137 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ +#ifndef KOKKOS_ROCMEXEC_HPP +#define KOKKOS_ROCMEXEC_HPP + +#include +#include + +#if defined(__HCC_ACCELERATOR__) +#define printf(...) +#endif + +namespace Kokkos { +namespace Impl { +struct ROCmTraits { +// TODO: determine if needed + enum { WavefrontSize = 64 /* 64 */ }; + enum { WorkgroupSize = 64 /* 64 */ }; + enum { WavefrontIndexMask = 0x001f /* Mask for warpindex */ }; + enum { WavefrontIndexShift = 5 /* WarpSize == 1 << WarpShift */ }; + + enum { SharedMemoryBanks = 32 /* Compute device 2.0 */ }; + enum { SharedMemoryCapacity = 0x0C000 /* 48k shared / 16k L1 Cache */ }; + enum { SharedMemoryUsage = 0x04000 /* 16k shared / 48k L1 Cache */ }; + + enum { UpperBoundExtentCount = 65535 /* Hard upper bound */ }; +#if 0 + KOKKOS_INLINE_FUNCTION static + ROCmSpace::size_type wavefront_count( ROCmSpace::size_type i ) + { return ( i + WavefrontIndexMask ) >> WavefrontIndexShift ; } + + KOKKOS_INLINE_FUNCTION static + ROCmSpace::size_type wavefront_align( ROCmSpace::size_type i ) + { + enum { Mask = ~ROCmSpace::size_type( WavefrontIndexMask ) }; + return ( i + WavefrontIndexMask ) & Mask ; + } +#endif +}; +size_t rocm_internal_cu_count(); +size_t rocm_internal_maximum_workgroup_count(); + +size_t * rocm_internal_scratch_flags( const size_t size ); +size_t * rocm_internal_scratch_space( const size_t size ); + +} +} // namespace Kokkos +#define ROCM_SPACE_ATOMIC_MASK 0x1FFFF +#define ROCM_SPACE_ATOMIC_XOR_MASK 0x15A39 +//int rocm_space_atomic_locks[ROCM_SPACE_ATOMIC_MASK+1]; +extern int + *rocm_space_atomic_locks; + +namespace Kokkos { +namespace Impl { + void init_lock_arrays_rocm_space(); + + void* rocm_resize_scratch_space(size_t bytes, bool force_shrink = false); + +// TODO: determine if needed +KOKKOS_INLINE_FUNCTION +bool lock_address_rocm_space(void* ptr) { +#if 0 +return(Kokkos::Impl::lock_address_host_space(ptr)); +#else + size_t offset = size_t(ptr); + offset = offset >> 2; + offset = offset & ROCM_SPACE_ATOMIC_MASK; + return (0 == hc::atomic_compare_exchange(&rocm_space_atomic_locks[offset],0,1)); +#endif +} +KOKKOS_INLINE_FUNCTION +void unlock_address_rocm_space(void* ptr) { +#if 0 +Kokkos::Impl::unlock_address_host_space(ptr) ; +#else + size_t offset = size_t(ptr); + offset = offset >> 2; + offset = offset & ROCM_SPACE_ATOMIC_MASK; + hc::atomic_exchange( &rocm_space_atomic_locks[ offset ], 0); +#endif +} + +} +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { +//extern +//KOKKOS_INLINE_FUNCTION +//void init_lock_arrays_rocm_space(); + + +} +} // namespace Kokkos + +#endif /* #ifndef KOKKOS_ROCMEXEC_HPP */ diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp new file mode 100644 index 0000000000..1322391d92 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp @@ -0,0 +1,753 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +/*--------------------------------------------------------------------------*/ +/* Kokkos interfaces */ + +#include + +/* only compile this file if ROCM is enabled for Kokkos */ +#ifdef KOKKOS_ENABLE_ROCM + +//#include +#include +#include +#include + +/*--------------------------------------------------------------------------*/ +/* Standard 'C' libraries */ +#include + +/* Standard 'C++' libraries */ +#include +#include +#include +#include + + + +//KOKKOS_INLINE_FUNCTION +// Kokkos::Impl::ROCmLockArraysStruct kokkos_impl_rocm_lock_arrays ; + + +/*--------------------------------------------------------------------------*/ +namespace Kokkos { +namespace Impl { + +#if 0 +namespace { +__global__ +void query_rocm_kernel_arch( int * d_arch ) +{ +#if defined( __HCC_ACCELERATOR__ ) + *d_arch = OCM_ARCH__ ; +#else + *d_arch = 0 ; +#endif +} + +/** Query what compute capability is actually launched to the device: */ +int rocm_kernel_arch() +{ + int * d_arch = 0 ; + rocmMalloc( (void **) & d_arch , sizeof(int) ); + query_rocm_kernel_arch<<<1,1>>>( d_arch ); + int arch = 0 ; + rocmMemcpy( & arch , d_arch , sizeof(int) , rocmMemcpyDefault ); + rocmFree( d_arch ); + return arch ; +} +bool rocm_launch_blocking() +{ + const char * env = getenv("ROCM_LAUNCH_BLOCKING"); + + if (env == 0) return false; + + return atoi(env); +} + +} +#endif + +// true device memory allocation, not visible from host +void * rocm_device_allocate(int size) +{ + void * ptr; + hc::accelerator acc; + ptr = hc::am_alloc(size,acc,0); + return ptr; +} + +// host pinned allocation +// flag = 1, non-coherent, host resident, but with gpu address space pointer +// flag = 2, coherent, host resident, but with host address space pointer +void * rocm_hostpinned_allocate(int size) +{ + void * ptr; + hc::accelerator acc; + ptr = hc::am_alloc(size,acc,2); + return ptr; +} +// same free used by all rocm memory allocations +void rocm_device_free(void * ptr) +{ + hc::am_free(ptr); +} + + +KOKKOS_INLINE_FUNCTION +void rocm_device_synchronize() +{ + hc::accelerator_view av = hc::accelerator().get_default_view(); + hc::completion_future fut = av.create_marker(); + fut.wait(); +} + +void rocm_internal_error_throw( const char * name, const char * file, const int line ) +{ +#if 0 + std::ostringstream out ; + out << name << " error( " << rocmGetErrorName(e) << "): " << rocmGetErrorString(e); + if (file) { + out << " " << file << ":" << line; + } + throw_runtime_exception( out.str() ); +#endif +} + +//---------------------------------------------------------------------------- +// Some significant rocm device properties: +// +// rocmDeviceProp::name : Text label for device +// rocmDeviceProp::major : Device major number +// rocmDeviceProp::minor : Device minor number +// rocmDeviceProp::workgroupSize : number of threads per workgroup +// rocmDeviceProp::multiProcessorCount : number of multiprocessors +// rocmDeviceProp::sharedMemPerBlock : capacity of shared memory per wavefront +// rocmDeviceProp::totalConstMem : capacity of constant memory +// rocmDeviceProp::totalGlobalMem : capacity of global memory +// rocmDeviceProp::maxGridSize[3] : maximum grid size + +// +// +// the data we have available from a ROCm accelerator +// std::wstring get_device_path() +// std::wstring get_description() +// unsigned int get_version() +// bool get_has_display() +// size_t get_dedicated_memory() +// bool get_supports_double_precision() +// bool get_supports_limited_double_precision() +// bool get_is_debug() +// bool get_supports_cpu_shared_memory() +// size_t get_max_tile_static_size() +// unsigned int get_cu_count() +// bool has_cpu_accessible_am() +struct rocmDeviceProp { + char name[256]; + char description[256]; + unsigned int version; + int device_type; + int device_ordinal; + int major; + int minor; + size_t totalGlobalMem; + size_t sharedMemPerWavefront; + int WavefrontSize; + int WorkgroupSize; + int MaxTileCount; + int maxThreadsPerWorkgroup; + int multiProcessorCount; + int canMapHostMemory; + bool APU; +}; + + + +void rocmGetDeviceProperties(struct rocmDeviceProp* devProp, int device) +{ + std::wstring s; + int i,n; + hc::accelerator acc; + std::vector accv = acc.get_all() ; + + hc::accelerator a = accv[device]; + + s=a.get_device_path(); + i = 0; + for(wchar_t c: s) + if((n=std::wctomb(&devProp->name[i],c))>0) + i+=n; + + /* assume a CPU */ + devProp->version = a.get_version(); + devProp->major = a.get_version()>>16; // for CPU, these are meaningless + devProp->minor = a.get_version()&0xff; + devProp->device_ordinal = 0; + + /* is this an AMD graphics card */ + if((devProp->name[0]=='g') && (devProp->name[1]=='f') + && (devProp->name[2]=='x')) { + /* for AMD cards, the name has the format gfxMmmO */ + + devProp->device_type = ((devProp->name[3]-0x30)<<16) + + ((devProp->name[4]-0x30)<<8) + + (devProp->name[5]-0x30); + devProp->device_ordinal = devProp->name[6]-0x30; + devProp->major = devProp->name[3]-0x30; + devProp->minor = devProp->name[5]-0x30; + } + + s=a.get_description(); + i = 0; + for(wchar_t c: s) + if((n=std::wctomb(&devProp->description[i],c))>0) + i+=n; + devProp->totalGlobalMem = a.get_dedicated_memory(); + devProp->sharedMemPerWavefront = a.get_max_tile_static_size(); + devProp->WavefrontSize = 64; + devProp->WorkgroupSize = 256; // preferred + devProp->MaxTileCount = 409600; // as defined in /opt/rocm/hcc-lc/include/hsa_new.h + devProp->maxThreadsPerWorkgroup = 1024; + devProp->multiProcessorCount = a.get_cu_count(); + devProp->canMapHostMemory = a.get_supports_cpu_shared_memory(); +// Kaveri has 64KB L2 per CU, 16KB L1, 64KB Vector Regs/SIMD, or 128 regs/thread +// GCN has 64KB LDS per CU + +//Kaveri APU is 7:0:0 +//Carrizo APU is 8:0:1 + devProp->APU = (((devProp->major==7)&&(devProp->minor==0))| + ((devProp->major==8)&&(devProp->minor==1)))?true:false; +} + +namespace { + + + +class ROCmInternalDevices { +public: + enum { MAXIMUM_DEVICE_COUNT = 64 }; + struct rocmDeviceProp m_rocmProp[ MAXIMUM_DEVICE_COUNT ] ; + int m_rocmDevCount ; + + ROCmInternalDevices(); + + static const ROCmInternalDevices & singleton(); +}; + +ROCmInternalDevices::ROCmInternalDevices() +{ + hc::accelerator acc; + std::vector accv = acc.get_all() ; + m_rocmDevCount = accv.size(); + + if(m_rocmDevCount > MAXIMUM_DEVICE_COUNT) { + Kokkos::abort("Sorry, you have more GPUs per node than we thought anybody would ever have. Please report this to github.com/kokkos/kokkos."); + } + for ( int i = 0 ; i < m_rocmDevCount ; ++i ) { + rocmGetDeviceProperties( m_rocmProp + i , i ); + } +} + +const ROCmInternalDevices & ROCmInternalDevices::singleton() +{ + static ROCmInternalDevices* self = nullptr; + if (!self) { + self = new ROCmInternalDevices(); + } + return *self; + +} + +} + +//---------------------------------------------------------------------------- + +class ROCmInternal { +private: + + ROCmInternal( const ROCmInternal & ); + ROCmInternal & operator = ( const ROCmInternal & ); + + +public: + + typedef Kokkos::Experimental::ROCm::size_type size_type ; + + int m_rocmDev ; + int m_rocmArch ; + unsigned m_multiProcCount ; + unsigned m_maxWorkgroup ; + unsigned m_maxSharedWords ; + size_type m_scratchSpaceCount ; + size_type m_scratchFlagsCount ; + size_type * m_scratchSpace ; + size_type * m_scratchFlags ; + + static int was_finalized; + + static ROCmInternal & singleton(); + + int verify_is_initialized( const char * const label ) const ; + + int is_initialized() const + { return 0 != m_scratchSpace && 0 != m_scratchFlags ; } + + void initialize( int rocm_device_id ); + void finalize(); + + void print_configuration( std::ostream & ) const ; + + + ~ROCmInternal(); + + ROCmInternal() + : m_rocmDev( -1 ) + , m_rocmArch( -1 ) + , m_multiProcCount( 0 ) + , m_maxWorkgroup( 0 ) + , m_maxSharedWords( 0 ) + , m_scratchSpaceCount( 0 ) + , m_scratchFlagsCount( 0 ) + , m_scratchSpace( 0 ) + , m_scratchFlags( 0 ) + {} + + size_type * scratch_space( const size_type size ); + size_type * scratch_flags( const size_type size ); +}; + +int ROCmInternal::was_finalized = 0; +//---------------------------------------------------------------------------- + + +void ROCmInternal::print_configuration( std::ostream & s ) const +{ + const ROCmInternalDevices & dev_info = ROCmInternalDevices::singleton(); + +#if defined( KOKKOS_ENABLE_ROCM ) + s << "macro KOKKOS_ENABLE_ROCM : defined" << std::endl ; +#endif +#if defined( __hcc_version__ ) + s << "macro __hcc_version__ = " << __hcc_version__ + << std::endl ; +#endif + + for ( int i = 0 ; i < dev_info.m_rocmDevCount ; ++i ) { + s << "Kokkos::Experimental::ROCm[ " << i << " ] " + << dev_info.m_rocmProp[i].name + << " version " << (dev_info.m_rocmProp[i].major) << "." << dev_info.m_rocmProp[i].minor + << ", Total Global Memory: " << human_memory_size(dev_info.m_rocmProp[i].totalGlobalMem) + << ", Shared Memory per Wavefront: " << human_memory_size(dev_info.m_rocmProp[i].sharedMemPerWavefront); + if ( m_rocmDev == i ) s << " : Selected" ; + s << std::endl ; + } +} + +//---------------------------------------------------------------------------- + +ROCmInternal::~ROCmInternal() +{ + if ( m_scratchSpace || + m_scratchFlags ) { + std::cerr << "Kokkos::Experimental::ROCm ERROR: Failed to call Kokkos::Experimental::ROCm::finalize()" + << std::endl ; + std::cerr.flush(); + } + + m_rocmDev = -1 ; + m_rocmArch = -1 ; + m_multiProcCount = 0 ; + m_maxWorkgroup = 0 ; + m_maxSharedWords = 0 ; + m_scratchSpaceCount = 0 ; + m_scratchFlagsCount = 0 ; + m_scratchSpace = 0 ; + m_scratchFlags = 0 ; +} + +int ROCmInternal::verify_is_initialized( const char * const label ) const +{ + if ( m_rocmDev < 0 ) { + std::cerr << "Kokkos::Experimental::ROCm::" << label << " : ERROR device not initialized" << std::endl ; + } + return 0 <= m_rocmDev ; +} + +ROCmInternal & ROCmInternal::singleton() +{ + static ROCmInternal* self = nullptr ; + if (!self) { + self = new ROCmInternal(); + } + return *self ; + +} + +void ROCmInternal::initialize( int rocm_device_id ) +{ + if ( was_finalized ) Kokkos::abort("Calling ROCm::initialize after ROCm::finalize is illegal\n"); + + if ( is_initialized() ) return; + + enum { WordSize = sizeof(size_type) }; + + if ( ! HostSpace::execution_space::is_initialized() ) { + const std::string msg("ROCm::initialize ERROR : HostSpace::execution_space is not initialized"); + throw_runtime_exception( msg ); + } + + const ROCmInternalDevices & dev_info = ROCmInternalDevices::singleton(); + + const bool ok_init = 0 == m_scratchSpace || 0 == m_scratchFlags ; + + const bool ok_id = 1 <= rocm_device_id && + rocm_device_id < dev_info.m_rocmDevCount ; + + // Need at least a GPU device + + const bool ok_dev = ok_id && + ( 1 <= dev_info.m_rocmProp[ rocm_device_id ].major && + 0 <= dev_info.m_rocmProp[ rocm_device_id ].minor ); + if ( ok_init && ok_dev ) { + + const struct rocmDeviceProp & rocmProp = + dev_info.m_rocmProp[ rocm_device_id ]; + + m_rocmDev = rocm_device_id ; + +// rocmSetDevice( m_rocmDev ) ); + Kokkos::Impl::rocm_device_synchronize(); + +/* + // Query what compute capability architecture a kernel executes: + m_rocmArch = rocm_kernel_arch(); + if ( m_rocmArch != rocmProp.major * 100 + rocmProp.minor * 10 ) { + std::cerr << "Kokkos::Experimental::ROCm::initialize WARNING: running kernels compiled for compute capability " + << ( m_rocmArch / 100 ) << "." << ( ( m_rocmArch % 100 ) / 10 ) + << " on device with compute capability " + << rocmProp.major << "." << rocmProp.minor + << " , this will likely reduce potential performance." + << std::endl ; + } +*/ + // number of multiprocessors + + m_multiProcCount = rocmProp.multiProcessorCount ; + + //---------------------------------- + // Maximum number of wavefronts, + // at most one workgroup per thread in a workgroup for reduction. + + + m_maxSharedWords = rocmProp.sharedMemPerWavefront/ WordSize ; + + //---------------------------------- + // Maximum number of Workgroups: + + m_maxWorkgroup = 5*rocmProp.multiProcessorCount; //TODO: confirm usage and value + + //---------------------------------- + // Multiblock reduction uses scratch flags for counters + // and scratch space for partial reduction values. + // Allocate some initial space. This will grow as needed. + + { + const unsigned reduce_block_count = m_maxWorkgroup * Impl::ROCmTraits::WorkgroupSize ; + + (void) scratch_flags( reduce_block_count * 2 * sizeof(size_type) ); + (void) scratch_space( reduce_block_count * 16 * sizeof(size_type) ); + } + //---------------------------------- + + } + else { + + std::ostringstream msg ; + msg << "Kokkos::Experimental::ROCm::initialize(" << rocm_device_id << ") FAILED" ; + + if ( ! ok_init ) { + msg << " : Already initialized" ; + } + if ( ! ok_id ) { + msg << " : Device identifier out of range " + << "[0.." << (dev_info.m_rocmDevCount-1) << "]" ; + } + else if ( ! ok_dev ) { + msg << " : Device " ; + msg << dev_info.m_rocmProp[ rocm_device_id ].major ; + msg << "." ; + msg << dev_info.m_rocmProp[ rocm_device_id ].minor ; + msg << " Need at least a GPU" ; + msg << std::endl; + } + Kokkos::Impl::throw_runtime_exception( msg.str() ); + } + + + // Init the array for used for arbitrarily sized atomics + Kokkos::Impl::init_lock_arrays_rocm_space(); + +// Kokkos::Impl::ROCmLockArraysStruct locks; +// locks.atomic = atomic_lock_array_rocm_space_ptr(false); +// locks.scratch = scratch_lock_array_rocm_space_ptr(false); +// locks.threadid = threadid_lock_array_rocm_space_ptr(false); +// rocmMemcpyToSymbol( kokkos_impl_rocm_lock_arrays , & locks , sizeof(ROCmLockArraysStruct) ); +} + +//---------------------------------------------------------------------------- + +typedef Kokkos::Experimental::ROCm::size_type ScratchGrain[ Impl::ROCmTraits::WorkgroupSize ] ; +enum { sizeScratchGrain = sizeof(ScratchGrain) }; + +void rocmMemset( Kokkos::Experimental::ROCm::size_type * ptr , Kokkos::Experimental::ROCm::size_type value , Kokkos::Experimental::ROCm::size_type size) +{ +char * mptr = (char * ) ptr; +#if 0 + parallel_for_each(hc::extent<1>(size), + [=, &ptr] + (hc::index<1> idx) __HC__ + { + int i = idx[0]; + ptr[i] = value; + }).wait(); +#else + for (int i= 0; i Record ; + + Record * const r = Record::allocate( Kokkos::HostSpace() + , "InternalScratchFlags" + , ( sizeScratchGrain * m_scratchFlagsCount ) ); + + Record::increment( r ); + + m_scratchFlags = reinterpret_cast( r->data() ); + + rocmMemset( m_scratchFlags , 0 , m_scratchFlagsCount * sizeScratchGrain ); + } + + return m_scratchFlags ; +} + +Kokkos::Experimental::ROCm::size_type * +ROCmInternal::scratch_space( const Kokkos::Experimental::ROCm::size_type size ) +{ + if ( verify_is_initialized("scratch_space") && m_scratchSpaceCount * sizeScratchGrain < size ) { + + m_scratchSpaceCount = ( size + sizeScratchGrain - 1 ) / sizeScratchGrain ; + + typedef Kokkos::Experimental::Impl::SharedAllocationRecord< Kokkos::HostSpace , void > Record ; + + Record * const r = Record::allocate( Kokkos::HostSpace() + , "InternalScratchSpace" + , ( sizeScratchGrain * m_scratchSpaceCount ) ); + + Record::increment( r ); + + m_scratchSpace = reinterpret_cast( r->data() ); + } + + return m_scratchSpace ; +} + +//---------------------------------------------------------------------------- + +void ROCmInternal::finalize() +{ + was_finalized = 1; + if ( 0 != m_scratchSpace || 0 != m_scratchFlags ) { + +// atomic_lock_array_rocm_space_ptr(false); +// scratch_lock_array_rocm_space_ptr(false); +// threadid_lock_array_rocm_space_ptr(false); + + typedef Kokkos::Experimental::Impl::SharedAllocationRecord< HostSpace > RecordROCm ; + typedef Kokkos::Experimental::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace > RecordHost ; + + RecordROCm::decrement( RecordROCm::get_record( m_scratchFlags ) ); + RecordROCm::decrement( RecordROCm::get_record( m_scratchSpace ) ); + + m_rocmDev = -1 ; + m_multiProcCount = 0 ; + m_maxWorkgroup = 0 ; + m_maxSharedWords = 0 ; + m_scratchSpaceCount = 0 ; + m_scratchFlagsCount = 0 ; + m_scratchSpace = 0 ; + m_scratchFlags = 0 ; + } +} + +//---------------------------------------------------------------------------- + +Kokkos::Experimental::ROCm::size_type rocm_internal_cu_count() +{ return ROCmInternal::singleton().m_multiProcCount ; } + +Kokkos::Experimental::ROCm::size_type rocm_internal_maximum_extent_size() +{ return ROCmInternal::singleton().m_maxWorkgroup ; } + +Kokkos::Experimental::ROCm::size_type rocm_internal_maximum_shared_words() +{ return ROCmInternal::singleton().m_maxSharedWords ; } + +Kokkos::Experimental::ROCm::size_type * rocm_internal_scratch_space( const Kokkos::Experimental::ROCm::size_type size ) +{ return ROCmInternal::singleton().scratch_space( size ); } + +Kokkos::Experimental::ROCm::size_type * rocm_internal_scratch_flags( const Kokkos::Experimental::ROCm::size_type size ) +{ return ROCmInternal::singleton().scratch_flags( size ); } + + + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Experimental { + +//ROCm::size_type ROCm::detect_device_count() +//{ return Impl::ROCmInternalDevices::singleton().m_rocmDevCount ; } + +int ROCm::concurrency() { +#if defined(KOKKOS_ARCH_KAVERI) + return 8*64*40; // 20480 kaveri +#else + return 32*8*40; // 81920 fiji and hawaii +#endif +} +int ROCm::is_initialized() +{ return Kokkos::Impl::ROCmInternal::singleton().is_initialized(); } + +void ROCm::initialize( const ROCm::SelectDevice config ) +{ + Kokkos::Impl::ROCmInternal::singleton().initialize( config.rocm_device_id ); + + #if defined(KOKKOS_ENABLE_PROFILING) + Kokkos::Profiling::initialize(); + #endif +} + +#if 0 +std::vector +ROCm::detect_device_arch() +{ + const Impl::ROCmInternalDevices & s = Impl::ROCmInternalDevices::singleton(); + + std::vector output( s.m_rocmDevCount ); + + for ( int i = 0 ; i < s.m_rocmDevCount ; ++i ) { + output[i] = s.m_rocmProp[i].major * 100 + s.m_rocmProp[i].minor ; + } + + return output ; +} + +ROCm::size_type ROCm::device_arch() +{ + return 1 ; +} +#endif + +void ROCm::finalize() +{ + Kokkos::Impl::ROCmInternal::singleton().finalize(); + + #if defined(KOKKOS_ENABLE_PROFILING) + Kokkos::Profiling::finalize(); + #endif +} + +ROCm::ROCm() + : m_device( Kokkos::Impl::ROCmInternal::singleton().m_rocmDev ) +{ + Kokkos::Impl::ROCmInternal::singleton().verify_is_initialized( "ROCm instance constructor" ); +} + +bool ROCm::isAPU(int device) { + const Kokkos::Impl::ROCmInternalDevices & dev_info = + Kokkos::Impl::ROCmInternalDevices::singleton(); + return (dev_info.m_rocmProp[device].APU); +} + +bool ROCm::isAPU() { + return ROCm::isAPU(rocm_device()); +} + +//ROCm::ROCm( const int instance_id ) +// : m_device( Impl::ROCmInternal::singleton().m_rocmDev ) +//{} + +void ROCm::print_configuration( std::ostream & s , const bool ) +{ Kokkos::Impl::ROCmInternal::singleton().print_configuration( s ); } + +bool ROCm::sleep() { return false ; } + +bool ROCm::wake() { return true ; } + +void ROCm::fence() +{ + Kokkos::Impl::rocm_device_synchronize(); +} + +const char* ROCm::name() { return "ROCm"; } + +} // namespace Experimental +} // namespace Kokkos + +#endif // KOKKOS_ENABLE_ROCM +//---------------------------------------------------------------------------- + diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Invoke.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Invoke.hpp new file mode 100644 index 0000000000..481e7df3a4 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Invoke.hpp @@ -0,0 +1,138 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +#if !defined( KOKKOS_ROCM_INVOKE_H ) +#define KOKKOS_ROCM_INVOKE_H + +namespace Kokkos { +namespace Impl { + +template()), int>::type = 0> +KOKKOS_INLINE_FUNCTION void rocm_invoke(F&& f, Ts&&... xs) +{ + f(Tag(), static_cast(xs)...); +} + +template()), int>::type = 0> +KOKKOS_INLINE_FUNCTION void rocm_invoke(F&& f, Ts&&... xs) +{ + f(static_cast(xs)...); +} + + +template +struct rocm_invoke_fn +{ + F* f; + rocm_invoke_fn(F& f_) : f(&f_) + {} + + template + KOKKOS_INLINE_FUNCTION void operator()(Ts&&... xs) const + { + rocm_invoke(*f, static_cast(xs)...); + } +}; + +template +KOKKOS_INLINE_FUNCTION rocm_invoke_fn make_rocm_invoke_fn(F& f) +{ + return {f}; +} + +template +KOKKOS_INLINE_FUNCTION T& rocm_unwrap(T& x) +{ + return x; +} + +template +KOKKOS_INLINE_FUNCTION T& rocm_unwrap(std::reference_wrapper x) +{ + return x; +} + +template +struct rocm_capture_fn +{ + F f; + T data; + + KOKKOS_INLINE_FUNCTION rocm_capture_fn(F f_, T x) + : f(f_), data(x) + {} + + template + KOKKOS_INLINE_FUNCTION void operator()(Ts&&... xs) const + { + f(rocm_unwrap(data), static_cast(xs)...); + } +}; + +template +KOKKOS_INLINE_FUNCTION rocm_capture_fn rocm_capture(F f, T x) +{ + return {f, x}; +} + +template +KOKKOS_INLINE_FUNCTION auto rocm_capture(F f, T x, U y, Ts... xs) -> decltype(rocm_capture(rocm_capture(f, x), y, xs...)) +{ + return rocm_capture(rocm_capture(f, x), y, xs...); +} + +struct rocm_apply_op +{ + template + KOKKOS_INLINE_FUNCTION void operator()(F&& f, Ts&&... xs) const + { + f(static_cast(xs)...); + } +}; + +}} + +#endif diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp new file mode 100644 index 0000000000..d3d150703e --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp @@ -0,0 +1,72 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#if !defined( KOKKOS_ROCM_JOIN_H ) +#define KOKKOS_ROCM_JOIN_H + +namespace Kokkos { +namespace Impl { + + +// Adaptor to use ValueJoin with standard algorithms +template +struct join_operator +{ + const F* fp; + template + T operator()(T x, const U& y) const + { + Joiner::join(*fp, &x, &y); + return x; + } +}; + +template +join_operator make_join_operator(const F& f) +{ + return join_operator{&f}; +} + +}} + +#endif diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp new file mode 100644 index 0000000000..14ab52a1c2 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp @@ -0,0 +1,1265 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include +#include +#include +#include + + +namespace Kokkos { +namespace Impl { + +struct ROCmTeamMember ; + +template< class ... Properties > +class TeamPolicyInternal< Kokkos::Experimental::ROCm, Properties ... >: public PolicyTraits { +private: + int m_league_size ; + int m_team_size ; + int m_vector_length ; + int m_team_scratch_size[2] ; + int m_thread_scratch_size[2] ; + int m_chunk_size ; + + +public: + + using execution_policy = TeamPolicyInternal ; + using execution_space = Kokkos::Experimental::ROCm ; + typedef PolicyTraits traits; + + TeamPolicyInternal& operator = (const TeamPolicyInternal& p) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_vector_length = p.m_vector_length; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + return *this; + } + + TeamPolicyInternal() + : m_league_size( 0 ) + , m_team_size( 0 ) + , m_vector_length( 0 ) + , m_team_scratch_size {0,0} + , m_thread_scratch_size {0,0} + , m_chunk_size ( 64 ) + {} + + TeamPolicyInternal( const int arg_league_size + , const int arg_team_size ) + : m_league_size( arg_league_size ), + m_team_size( arg_team_size ) + , m_team_scratch_size {0,0} + , m_thread_scratch_size {0,0} + , m_chunk_size ( 64 ) + {} + + TeamPolicyInternal( const int arg_league_size + , const int arg_team_size + , const int vector_length_request=1) + : m_league_size( arg_league_size ), + m_team_size( arg_team_size ), + m_vector_length (vector_length_request) + , m_team_scratch_size {0,0} + , m_thread_scratch_size {0,0} + , m_chunk_size ( 64 ) + {} + + TeamPolicyInternal( const int arg_league_size + , const Kokkos::AUTO_t ) + : m_league_size( arg_league_size ), m_team_size( -1 ) + , m_team_scratch_size {0,0} + , m_thread_scratch_size {0,0} + , m_chunk_size ( 64 ) + {} + + TeamPolicyInternal( const int arg_league_size + , const Kokkos::AUTO_t + , const int vector_length_request) + : m_league_size( arg_league_size ), + m_team_size( -1 ), + m_vector_length (vector_length_request) + , m_team_scratch_size {0,0} + , m_thread_scratch_size {0,0} + , m_chunk_size ( 64 ) + {} + + inline int chunk_size() const { return m_chunk_size ; } + + /** \brief set chunk_size to a discrete value*/ + KOKKOS_INLINE_FUNCTION TeamPolicyInternal set_chunk_size(typename traits::index_type chunk_size_) const { + TeamPolicyInternal p = *this; + p.m_chunk_size = chunk_size_; + return p; + } + + /** \brief set per team scratch size for a specific level of the scratch hierarchy */ + inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team) const { + TeamPolicyInternal p = *this; + p.m_team_scratch_size[level] = per_team.value; + return p; + }; + + /** \brief set per thread scratch size for a specific level of the scratch hierarchy */ + inline TeamPolicyInternal set_scratch_size(const int& level, const PerThreadValue& per_thread) const { + TeamPolicyInternal p = *this; + p.m_thread_scratch_size[level] = per_thread.value; + return p; + }; + + /** \brief set per thread and per team scratch size for a specific level of the scratch hierarchy */ + inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team, const PerThreadValue& per_thread) const { + TeamPolicyInternal p = *this; + p.m_team_scratch_size[level] = per_team.value; + p.m_thread_scratch_size[level] = per_thread.value; + return p; + }; + +// TODO: evaluate proper team_size_max requirements + template< class Functor_Type> + KOKKOS_INLINE_FUNCTION static + int team_size_max( const Functor_Type & functor) + { + typedef typename Kokkos::Impl::FunctorValueTraits::value_type value_type; + return team_size_recommended(functor); + // return std::min(Kokkos::Impl::get_max_tile_size() / sizeof(value_type), Kokkos::Impl::get_max_tile_thread()); + } + + template< class Functor_Type> + KOKKOS_INLINE_FUNCTION static int team_size_recommended(const Functor_Type & functor) + { return Kokkos::Impl::get_tile_size::value_type>(); } + + template< class Functor_Type > + KOKKOS_INLINE_FUNCTION static int team_size_recommended(const Functor_Type &functor, const int vector_length) + { + int max = team_size_recommended( functor )/vector_length; + if(max < 1) max = 1; + return(max); + } + + template + KOKKOS_INLINE_FUNCTION int team_size(const F& f) const { return (m_team_size > 0) ? m_team_size : team_size_recommended(f); } + KOKKOS_INLINE_FUNCTION int team_size() const { return (m_team_size > 0) ? m_team_size : Impl::get_max_tile_thread(); ; } + KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; } + + + inline int vector_length() const { return m_vector_length ; } + inline int scratch_size(int level, int team_size_ = -1) const { + if(team_size_<0) team_size_ = m_team_size; + return m_team_scratch_size[level] + team_size_*m_thread_scratch_size[level]; + } + inline size_t team_scratch_size(int level) const { + return m_team_scratch_size[level]; + } + inline size_t thread_scratch_size(int level) const { + return m_thread_scratch_size[level]; + } + + typedef Impl::ROCmTeamMember member_type; +}; + + struct ROCmTeamMember { + typedef Kokkos::Experimental::ROCm execution_space ; + typedef Kokkos::ScratchMemorySpace scratch_memory_space ; + + KOKKOS_INLINE_FUNCTION + const scratch_memory_space & team_shmem() const + { return m_team_shared.set_team_thread_mode(0,1,0); } + KOKKOS_INLINE_FUNCTION + const execution_space::scratch_memory_space & team_scratch(const int& level) const + { return m_team_shared.set_team_thread_mode(level,1,0) ; } + KOKKOS_INLINE_FUNCTION + const execution_space::scratch_memory_space & thread_scratch(const int& level) const + { return m_team_shared.set_team_thread_mode(level, + team_size(), + team_rank()) ; } + + + /* Rank of this team within the league of teams */ + KOKKOS_INLINE_FUNCTION int league_rank() const { return m_idx.tile[0]; } + /* Number of teams in the league */ + KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size; } + /* Rank of this thread within this team */ + KOKKOS_INLINE_FUNCTION int team_rank() const { return m_idx.local[0] / m_vector_length; } + /* Rank of this thread within this thread */ + KOKKOS_INLINE_FUNCTION int vector_rank() const { return m_idx.local[0] % m_vector_length; } + KOKKOS_INLINE_FUNCTION int lindex() const { return m_idx.local[0]; } + KOKKOS_INLINE_FUNCTION int gindex() const { return m_idx.global[0]; } + KOKKOS_INLINE_FUNCTION int tindex() const { return m_idx.tile[0]; } + KOKKOS_INLINE_FUNCTION int tile_dim() const { return m_idx.tile_dim[0]; } + KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size; } + KOKKOS_INLINE_FUNCTION int vector_length() const { return m_vector_length; } + + + KOKKOS_INLINE_FUNCTION + ROCmTeamMember( const hc::tiled_index< 1 > & arg_idx, int league_size_,int team_size_ ) + : m_league_size( league_size_ ) + , m_team_size( team_size_ ) + , m_team_shared( nullptr, 0 ) + , m_vector_length( 1 ) + , m_idx( arg_idx ) + {} + + KOKKOS_INLINE_FUNCTION + ROCmTeamMember( const hc::tiled_index< 1 > & arg_idx, int league_size_,int team_size_, char * shared, std::size_t shsize, std::size_t scratch_size0, char * scratch_ptr, std::size_t scratch_size1, std::size_t vector_length) + : m_league_size( league_size_ ) + , m_team_size( team_size_ ) + , m_team_shared( shared + + arg_idx.tile[0]*(shsize+scratch_size0), + (shsize+scratch_size0)*league_size_, + scratch_ptr + arg_idx.tile[0]*scratch_size1, + scratch_size1*league_size_) + , m_vector_length( vector_length ) + , m_idx( arg_idx ) + {} + + KOKKOS_INLINE_FUNCTION + void team_barrier() const { + m_idx.barrier.wait(); + } + + template + KOKKOS_INLINE_FUNCTION + void team_broadcast(const ValueType& value, const int& thread_id ) const + { + static_assert(std::is_trivially_default_constructible(), "Only trivial constructible types can be broadcasted"); + tile_static ValueType local_value; + zero_init(local_value); + if (this->team_rank() == thread_id) { + local_value = value; + } + this->team_barrier(); + value = local_value; + } +// Reduce accross a team of threads. +// +// Each thread has vector_length elements. +// This reduction is for TeamThreadRange operations, where the range +// is spread across threads. Effectively, there are vector_length +// independent reduction operations. +// This is different from a reduction across the elements of a thread, +// which reduces every vector element. + + template< class ValueType, class JoinOp > + KOKKOS_INLINE_FUNCTION + ValueType team_reduce( const ValueType & value , const JoinOp & op_in) const + { + typedef JoinLambdaAdapter JoinOpFunctor ; + const JoinOpFunctor op(op_in); + + tile_static ValueType buffer[512]; + const auto local = lindex(); + const auto team = team_rank(); + auto vector_rank = local%m_vector_length; + auto thread_base = team*m_vector_length; + + const std::size_t size = next_pow_2(m_team_size+1)/2; +#if defined(ROCM15) + buffer[local] = value; +#else + // ROCM 1.5 handles address spaces better, previous version didn't + lds_for(buffer[local], [&](ValueType& x) + { + x = value; + }); +#endif + m_idx.barrier.wait(); + + for(std::size_t s = 1; s < size; s *= 2) + { + const std::size_t index = 2 * s * team; + if (index < size) + { +#if defined(ROCM15) + op.join(buffer[vector_rank+index*m_vector_length], + buffer[vector_rank+(index+s)*m_vector_length]); +#else + lds_for(buffer[vector_rank+index*m_vector_length], [&](ValueType& x) + { + lds_for(buffer[vector_rank+(index+s)*m_vector_length], + [&](ValueType& y) + { + op.join(x, y); + }); + }); +#endif + } + m_idx.barrier.wait(); + } + + if (local == 0) + { + for(int i=size*m_vector_length; i + KOKKOS_INLINE_FUNCTION + ValueType thread_reduce( const ValueType & value , const JoinOp & op_in) const + { + typedef JoinLambdaAdapter JoinOpFunctor ; + const JoinOpFunctor op(op_in); + + const auto local = m_idx.local[0]; + tile_static ValueType buffer[512]; + const std::size_t size = m_vector_length; //vector length must be power of 2 + auto vector_rank = local%m_vector_length; + auto thread_base = team_rank()*m_vector_length; + lds_for(buffer[local], [&](ValueType& x) + { + x = value; + }); + m_idx.barrier.wait(); + for(std::size_t s = 1; s < size; s *= 2) + { + const std::size_t index = 2 * s * vector_rank; + if (index < size) + { +#if defined(ROCM15) + op.join(buffer[thread_base+index], buffer[thread_base+index+s]); +#else + + lds_for(buffer[thread_base+index], [&](ValueType& x) + { + lds_for(buffer[thread_base+index+s], [&](ValueType& y) + { + op.join(x, y); + }); + }); +#endif + } + m_idx.barrier.wait(); + } + + m_idx.barrier.wait(); + return buffer[thread_base]; + } + + /** \brief Intra-team exclusive prefix sum with team_rank() ordering + * with intra-team non-deterministic ordering accumulation. + * + * The global inter-team accumulation value will, at the end of the + * league's parallel execution, be the scan's total. + * Parallel execution ordering of the league's teams is non-deterministic. + * As such the base value for each team's scan operation is similarly + * non-deterministic. + */ + template< typename Type > + KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value , Type * const global_accum = nullptr ) const + { + #if 0 + const auto local = m_idx.local[0]; + const auto last = m_team_size - 1; + const auto init = 0; + tile_static Type buffer[256]; + + if (local == last) buffer[0] = init; + else buffer[local] = value; + + m_idx.barrier.wait(); + + for(std::size_t s = 1; s < m_team_size; s *= 2) + { + if (local >= s) buffer[local] += buffer[local - s]; + m_idx.barrier.wait(); + } + + if ( global_accum ) + { + if(local == last) + { + atomic_fetch_add(global_accum, buffer[local] + value); + } + m_idx.barrier.wait(); + buffer[local] += *global_accum; + } + m_idx.barrier.wait(); + return buffer[local]; +#else + tile_static Type sarray[2][256+1]; + int lid = m_idx.local[0]; + int lp1 = lid+1; + + int toggle = 1; + int _toggle = 0; + m_idx.barrier.wait(); + + if(lid == 0) + { + sarray[1][0] = 0; + sarray[0][0] = 0; + } + sarray[1][lp1] = value; + + m_idx.barrier.wait(); + for(int stride = 1; stride < m_team_size; stride*=2) + { + if(lid >= stride) + { + sarray[_toggle][lp1] = + sarray[toggle][lp1]+sarray[toggle][lp1-stride]; + } + else + { + sarray[_toggle][lp1] = sarray[toggle][lp1]; + } + toggle = _toggle; + _toggle = 1-toggle; + m_idx.barrier.wait(); + } + + if ( global_accum ) + { + if(m_team_size == lp1) + { + sarray[toggle][m_team_size] = atomic_fetch_add(global_accum,sarray[toggle][m_team_size]); + } + m_idx.barrier.wait(); + sarray[toggle][lid] += sarray[toggle][m_team_size]; + } + m_idx.barrier.wait(); + return sarray[toggle][lid]; +#endif + } + + private: + int m_league_size ; + int m_team_size ; + const scratch_memory_space m_team_shared; + + public: + int m_vector_length; + hc::tiled_index<1> m_idx; + }; +} +} // namespace Kokkos +#include + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- + +template< class FunctorType , class... Traits > +class ParallelFor< FunctorType + , Kokkos::RangePolicy< Traits... >, Kokkos::Experimental::ROCm > +{ +private: + + typedef Kokkos::RangePolicy< Traits... > Policy ; + +public: + + inline + ParallelFor( const FunctorType & f + , const Policy & policy ) + { + + + const auto len = policy.end()-policy.begin(); + const auto offset = policy.begin(); + if(len == 0) return; +// define a lambda to work around a compiler issue. The compiler does not +// properly dereference f inside the pfe. +auto foo = [=](size_t i){rocm_invoke(f, i);}; + +#if __hcc_workweek__ > 16600 + hc::parallel_for_each(hc::extent<1>(len) , [=](const hc::index<1> & idx) [[hc]] [[hc_max_workgroup_dim(1024,1,1)]] +#else + hc::parallel_for_each(hc::extent<1>(len).tile(256) , [=](const hc::index<1> & idx) [[hc]] +#endif + { + if(idx[0] +class ParallelFor< F + , Kokkos::TeamPolicy< Traits... > + , Kokkos::Experimental::ROCm > +{ + using Policy = Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::ROCm, Traits... >; + typedef Kokkos::Impl::FunctorValueTraits ValueTraits; + +public: + inline + ParallelFor( const F & f + , const Policy & policy ) + { + const auto league_size = policy.league_size(); + const auto team_size = policy.team_size(); + const int vector_length = policy.vector_length(); + const auto total_size = league_size * team_size * vector_length; + const int scratch_size0 = policy.scratch_size(0,team_size); + const int scratch_size1 = policy.scratch_size(1,team_size); + + if(total_size == 0) return; + + const auto shared_size = FunctorTeamShmemSize< F >::value( f , team_size ); + char * scratch = NULL; + char * shared = (char *)rocm_device_allocate(shared_size * league_size + + scratch_size0*league_size); + if(0 flat_extent( total_size ); + + hc::tiled_extent< 1 > team_extent = flat_extent.tile(team_size*vector_length); + hc::parallel_for_each( team_extent , [=](hc::tiled_index<1> idx) [[hc]] + { + rocm_invoke(f, typename Policy::member_type(idx, league_size, team_size, shared, shared_size, scratch_size0, scratch, scratch_size1,vector_length)); + }).wait(); + + if(0 +class ParallelReduce< + FunctorType , Kokkos::RangePolicy< Traits... >, ReducerType, Kokkos::Experimental::ROCm > +{ +public: + + typedef Kokkos::RangePolicy< Traits... > Policy ; + + // TODO: Use generic lambdas instead + struct invoke_fn + { + template + KOKKOS_INLINE_FUNCTION void operator()(std::size_t size, F&& f, hc::tiled_index<1> idx, tile_desc td, Ts&&... xs) const + { + auto global = idx.global[0]; + if (global < size) f(idx.global[0], static_cast(xs)...); + } + }; + + template< class ViewType > + inline + ParallelReduce( const FunctorType & f, + const Policy & policy, + const ViewType & result_view, + typename std::enable_if< + Kokkos::is_view< ViewType >::value && + !Kokkos::is_reducer_type::value + ,void*>::type = NULL) + { + typedef typename Policy::work_tag Tag; + typedef Kokkos::Impl::FunctorValueTraits< FunctorType , Tag > ValueTraits; + typedef Kokkos::Impl::FunctorValueInit< FunctorType , Tag > ValueInit; + typedef typename ValueTraits::reference_type reference_type; + + const auto total_size = policy.end() - policy.begin(); + + if(total_size==0) { + if (result_view.data()) { + ValueInit::init( f , result_view.data() ); + } + return; + } + + Kokkos::Impl::reduce_enqueue< Tag > + ( total_size + , f + , InvalidType{} + , rocm_capture(invoke_fn{}, total_size) + , result_view.data() + , result_view.extent(0) + ); + } + + inline + ParallelReduce( const FunctorType & f, + Policy policy, + const ReducerType& reducer ) + { + typedef typename Policy::work_tag Tag; + + typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional; + typedef typename ReducerConditional::type ReducerTypeFwd; + typedef Kokkos::Impl::FunctorValueTraits< FunctorType , Tag > ValueTraits; + typedef Kokkos::Impl::FunctorValueInit< ReducerType, Tag > ValueInit ; + + typedef typename ValueTraits::reference_type reference_type; + + const auto total_size = policy.end() - policy.begin(); + + if(total_size==0) { + if (reducer.view().data()) { + ValueInit::init( ReducerConditional::select(f,reducer), + reducer.view().data() ); + } + return; + } + + Kokkos::Impl::reduce_enqueue< Tag > + ( total_size + , f + , reducer + , rocm_capture(invoke_fn{}, total_size) + , reducer.view().data() + , reducer.view().extent(0) + ); + } + + KOKKOS_INLINE_FUNCTION + void execute() const {} + +}; + +template< class FunctorType, class ReducerType, class... Traits > +class ParallelReduce< + FunctorType , Kokkos::TeamPolicy< Traits... >, ReducerType, Kokkos::Experimental::ROCm > +{ + using Policy = Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::ROCm, Traits... >; + typedef Kokkos::Impl::FunctorValueTraits ValueTraits; + +public: + + struct invoke_fn + { + template + KOKKOS_INLINE_FUNCTION void operator()(Create&& create, F&& f, hc::tiled_index<1> idx, tile_desc td, Ts&&... xs) const + { + f(create(idx, td), static_cast(xs)...); + } + }; + + template< class ViewType > + inline + ParallelReduce( const FunctorType & f, + const Policy & policy, + const ViewType & result_view, + typename std::enable_if< + Kokkos::is_view< ViewType >::value && + !Kokkos::is_reducer_type::value + ,void*>::type = NULL) + { + const int league_size = policy.league_size(); + const int team_size = policy.team_size(f); + const int vector_length = policy.vector_length(); + const int scratch_size0 = policy.scratch_size(0,team_size); + const int scratch_size1 = policy.scratch_size(1,team_size); + const int total_size = league_size * team_size ; + + if(total_size == 0) return; + + const int reduce_size = ValueTraits::value_size( f ); + const int shared_size = FunctorTeamShmemSize< FunctorType >::value( f , team_size ); + + char * shared; + char * scratch = NULL; + + shared = (char *)rocm_device_allocate(league_size * + (shared_size + scratch_size0)); + if(0 idx, tile_desc td) + { + + return typename Policy::member_type(idx, league_size, td.team_size, + shared, shared_size, scratch_size0, + scratch, scratch_size1, + vector_length); + }; + + Kokkos::Impl::reduce_enqueue< typename Policy::work_tag > + ( total_size*vector_length + , f + , InvalidType{} + , rocm_capture(invoke_fn{}, create_team_member) + , result_view.ptr_on_device() + , result_view.dimension_0() + , team_size + , vector_length + , shared_size + ); + + if(0::value( f , team_size ); + const int scratch_size0 = policy.scratch_size(0,team_size); + const int scratch_size1 = policy.scratch_size(1,team_size); + + char * shared; + char * scratch = NULL; + shared = (char *)rocm_device_allocate((shared_size + scratch_size0) * + league_size); + if(0 idx, tile_desc td) + { + return typename Policy::member_type(idx, league_size, td.tile_size, shared, shared_size, scratch_size0, scratch, scratch_size1, vector_length); + }; + + Kokkos::Impl::reduce_enqueue< typename Policy::work_tag > + ( league_size + , f + , reducer + , rocm_capture(invoke_fn{}, create_team_member) + , reducer.view().data() + , reducer.view().extent(0),team_size,vector_length + , shared_size + ); + + if(0 +class ParallelScan< FunctorType , Kokkos::RangePolicy< Traits... >, Kokkos::Experimental::ROCm > +{ +private: + + typedef Kokkos::RangePolicy< Traits... > Policy; + typedef typename Policy::work_tag Tag; + typedef Kokkos::Impl::FunctorValueTraits< FunctorType, Tag> ValueTraits; + +public: + + //---------------------------------------- + + inline + ParallelScan( const FunctorType & f + , const Policy & policy ) + { + const auto len = policy.end()-policy.begin(); + + + if(len==0) return; + + scan_enqueue(len, f, [](hc::tiled_index<1> idx, int, int) { return idx.global[0]; }); + } + + KOKKOS_INLINE_FUNCTION + void execute() const {} + + //---------------------------------------- +}; + +template< class FunctorType , class... Traits> +class ParallelScan< FunctorType , Kokkos::TeamPolicy< Traits... >, Kokkos::Experimental::ROCm > +{ +private: + + using Policy = Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::ROCm, Traits... >; + typedef typename Policy::work_tag Tag; + typedef Kokkos::Impl::FunctorValueTraits< FunctorType, Tag> ValueTraits; + +public: + + //---------------------------------------- + + inline + ParallelScan( const FunctorType & f + , const Policy & policy ) + { + const auto league_size = policy.league_size(); + const auto team_size = policy.team_size(f); + const auto len = league_size * team_size; + + if(len == 0) return; + + scan_enqueue(len, f, [&](hc::tiled_index<1> idx, int n_teams, int n_leagues) { return typename Policy::member_type(idx,n_leagues,n_teams); }); + } + + KOKKOS_INLINE_FUNCTION + void execute() const {} + + //---------------------------------------- +}; + +} +} + +namespace Kokkos { +namespace Impl { + template + struct TeamThreadRangeBoundariesStruct { + typedef iType index_type; + const iType start; + const iType end; + const iType increment; + const ROCmTeamMember& thread; + +#if defined( __HCC_ACCELERATOR__ ) + KOKKOS_INLINE_FUNCTION + TeamThreadRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& count): + start( thread_.team_rank() ), + end( count ), + increment( thread_.team_size() ), + thread(thread_) + {} + KOKKOS_INLINE_FUNCTION + TeamThreadRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& begin_, const iType& end_): + start( begin_ + thread_.team_rank() ), + end( end_ ), + increment( thread_.team_size() ), + thread(thread_) + {} +#else + KOKKOS_INLINE_FUNCTION + TeamThreadRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& count): + start( 0 ), + end( count ), + increment( 1 ), + thread(thread_) + {} + KOKKOS_INLINE_FUNCTION + TeamThreadRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& begin_, const iType& end_): + start( begin_ ), + end( end_ ), + increment( 1 ), + thread(thread_) + {} +#endif + }; + template + struct ThreadVectorRangeBoundariesStruct { + typedef iType index_type; + const iType start; + const iType end; + const iType increment; + const ROCmTeamMember& thread; + +#if defined( __HCC_ACCELERATOR__ ) + KOKKOS_INLINE_FUNCTION + ThreadVectorRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& count): + start( thread_.lindex()%thread_.vector_length() ), + end( count ), + increment( thread_.vector_length() ), + thread(thread_) + {} + +// KOKKOS_INLINE_FUNCTION +// ThreadVectorRangeBoundariesStruct (const iType& count): +// start( 0 ), +// end( count ), +// increment( 1 ) +// {} +#else + KOKKOS_INLINE_FUNCTION + ThreadVectorRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& count): + start( 0 ), + end( count ), + increment( 1 ), + thread(thread_) + {} + KOKKOS_INLINE_FUNCTION + ThreadVectorRangeBoundariesStruct (const iType& count): + start( 0 ), + end( count ), + increment( 1 ) + {} +#endif + }; + +} +} + +namespace Kokkos { + +template +KOKKOS_INLINE_FUNCTION +Impl::TeamThreadRangeBoundariesStruct + TeamThreadRange(const Impl::ROCmTeamMember& thread, const iType& count) { + return Impl::TeamThreadRangeBoundariesStruct(thread,count); +} + +template +KOKKOS_INLINE_FUNCTION +Impl::TeamThreadRangeBoundariesStruct::type,Impl::ROCmTeamMember> + TeamThreadRange(const Impl::ROCmTeamMember& thread, const iType1& begin, const iType2& end) { + typedef typename std::common_type< iType1, iType2 >::type iType; + return Impl::TeamThreadRangeBoundariesStruct(thread,begin,end); +} + +template +KOKKOS_INLINE_FUNCTION +Impl::ThreadVectorRangeBoundariesStruct + ThreadVectorRange(const Impl::ROCmTeamMember& thread, const iType& count) { + return Impl::ThreadVectorRangeBoundariesStruct(thread,count); +} + +KOKKOS_INLINE_FUNCTION +Impl::ThreadSingleStruct PerTeam(const Impl::ROCmTeamMember& thread) { + return Impl::ThreadSingleStruct(thread); +} + +KOKKOS_INLINE_FUNCTION +Impl::VectorSingleStruct PerThread(const Impl::ROCmTeamMember& thread) { + return Impl::VectorSingleStruct(thread); +} + +template +KOKKOS_INLINE_FUNCTION +void single(const Impl::VectorSingleStruct& single_struct, const FunctorType& lambda) { + if(single_struct.team_member.vector_rank()==0) lambda(); +} + +template +KOKKOS_INLINE_FUNCTION +void single(const Impl::ThreadSingleStruct& single_struct, const FunctorType& lambda) { + if((single_struct.team_member.lindex()==0)) lambda(); +} + +template +KOKKOS_INLINE_FUNCTION +void single(const Impl::VectorSingleStruct& single_struct, const FunctorType& lambda, ValueType& val) { +#if defined(ROCM15) + // 1.5 needs this more proper restriction on which work units run + if( single_struct.team_member.vector_rank()==0) lambda(val); + val = shfl(val,0,single_struct.team_member.vector_length()); +#else + // but older compilers are fine with this (TestTeamVector::Test< Kokkos::Experimental::ROCm >(4)) + lambda(val); +#endif +} + +template +KOKKOS_INLINE_FUNCTION +void single(const Impl::ThreadSingleStruct& single_struct, const FunctorType& lambda, ValueType& val) { + if(single_struct.team_member.lindex()==0) lambda(val); + single_struct.team_member.team_broadcast(val,0); +} + +} + +namespace Kokkos { + + /** \brief Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all threads of the the calling thread team. + * This functionality requires C++11 support.*/ +template +KOKKOS_INLINE_FUNCTION +void parallel_for(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries, const Lambda& lambda) { + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) + lambda(i); +} + +/** \brief Inter-thread thread range parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all threads of the the calling thread team and a summation of + * val is performed and put into result. This functionality requires C++11 support.*/ +template< typename iType, class Lambda, typename ValueType > +KOKKOS_INLINE_FUNCTION +void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries, + const Lambda & lambda, ValueType& result) { + + result = ValueType(); + + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { + ValueType tmp = ValueType(); + lambda(i,tmp); + result+=tmp; + } + result = loop_boundaries.thread.team_reduce(result, + Impl::JoinAdd()); +// Impl::rocm_intra_workgroup_reduction( loop_boundaries.thread, result, +// Impl::JoinAdd()); +// Impl::rocm_inter_workgroup_reduction( loop_boundaries.thread, result, +// Impl::JoinAdd()); +} + +/** \brief Intra-thread thread range parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of + * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result. + * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore + * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or + * '1 for *'). This functionality requires C++11 support.*/ +template< typename iType, class Lambda, typename ValueType, class JoinType > +KOKKOS_INLINE_FUNCTION +void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries, + const Lambda & lambda, const JoinType& join, ValueType& result) { + +#if defined(ROCM15) + ValueType tmp = result; + // Simpler code works with ROCM1.5 + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { + lambda(i,tmp); + } + result = loop_boundaries.thread.team_reduce(tmp,join); +#else + // this workaround freezes up with ROCM1.5, but needed for earlier compilers + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { + ValueType tmp = ValueType(); + lambda(i,tmp); + join(result,tmp); + } + result = loop_boundaries.thread.team_reduce(result,join); +#endif +// Impl::rocm_intra_workgroup_reduction( loop_boundaries.thread, result,join); +// Impl::rocm_inter_workgroup_reduction( loop_boundaries.thread, result,join); +} + +} //namespace Kokkos + + +namespace Kokkos { +/** \brief Intra-thread vector parallel_for. Executes lambda(iType i) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all vector lanes of the the calling thread. + * This functionality requires C++11 support.*/ +template +KOKKOS_INLINE_FUNCTION +void parallel_for(const Impl::ThreadVectorRangeBoundariesStruct& + loop_boundaries, const Lambda& lambda) { + + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) + lambda(i); +} + +/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a summation of + * val is performed and put into result. This functionality requires C++11 support.*/ +template< typename iType, class Lambda, typename ValueType > +KOKKOS_INLINE_FUNCTION +void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct& + loop_boundaries, const Lambda & lambda, ValueType& result) { + result = ValueType(); + + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { + ValueType tmp = ValueType(); + lambda(i,tmp); + result+=tmp; + } + result = loop_boundaries.thread.thread_reduce(result,Impl::JoinAdd()); +} + +/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of + * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result. + * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore + * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or + * '1 for *'). This functionality requires C++11 support.*/ +template< typename iType, class Lambda, typename ValueType, class JoinType > +KOKKOS_INLINE_FUNCTION +void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct& + loop_boundaries, const Lambda & lambda, const JoinType& join, ValueType& result) { + + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { + lambda(i,result); + loop_boundaries.thread.team_barrier(); + } + result = loop_boundaries.thread.thread_reduce(result,join); +} + +/** \brief Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final) + * for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan operation is performed. + * Depending on the target execution space the operator might be called twice: once with final=false + * and once with final=true. When final==true val contains the prefix sum value. The contribution of this + * "i" needs to be added to val no matter whether final==true or not. In a serial execution + * (i.e. team_size==1) the operator is only called once with final==true. Scan_val will be set + * to the final sum value over all vector lanes. + * This functionality requires C++11 support.*/ +template< typename iType, class FunctorType > +KOKKOS_INLINE_FUNCTION +void parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct& + loop_boundaries, const FunctorType & lambda) { + + typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void > ValueTraits ; + typedef typename ValueTraits::value_type value_type ; + + value_type scan_val = value_type(); +#if (__ROCM_ARCH__ >= 800) +// adopt the cuda vector shuffle method + const int VectorLength = loop_boundaries.increment; + int lid = loop_boundaries.thread.lindex(); + int vector_rank = lid%VectorLength; + + iType loop_bound = ((loop_boundaries.end+VectorLength-1)/VectorLength) * VectorLength; + value_type val ; + for(int _i = vector_rank; _i < loop_bound; _i += VectorLength) { + val = value_type(); + if(_i 1) { + const value_type tmp2 = shfl_up(tmp, 1,VectorLength); + if(vector_rank > 0) + tmp+=tmp2; + } + if(vector_rank == 1) + result_i = tmp; + if (VectorLength > 3) { + const value_type tmp2 = shfl_up(tmp, 2,VectorLength); + if(vector_rank > 1) + tmp+=tmp2; + } + if ((vector_rank >= 2) && + (vector_rank < 4)) + result_i = tmp; + if (VectorLength > 7) { + const value_type tmp2 = shfl_up(tmp, 4,VectorLength); + if(vector_rank > 3) + tmp+=tmp2; + } + if ((vector_rank >= 4) && + (vector_rank < 8)) + result_i = tmp; + if (VectorLength > 15) { + const value_type tmp2 = shfl_up(tmp, 8,VectorLength); + if(vector_rank > 7) + tmp+=tmp2; + } + if ((vector_rank >= 8) && + (vector_rank < 16)) + result_i = tmp; + if (VectorLength > 31) { + const value_type tmp2 = shfl_up(tmp, 16,VectorLength); + if(vector_rank > 15) + tmp+=tmp2; + } + if ((vector_rank >=16) && + (vector_rank < 32)) + result_i = tmp; + if (VectorLength > 63) { + const value_type tmp2 = shfl_up(tmp, 32,VectorLength); + if(vector_rank > 31) + tmp+=tmp2; + } + + if (vector_rank >= 32) + result_i = tmp; + + val = scan_val + result_i - val; + scan_val += shfl(tmp,VectorLength-1,VectorLength); + if(_i + +#include +#include +#include +#include +#include +#include +#include + +////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// + +namespace Kokkos { +namespace Impl { + +template +T* reduce_value(T* x, std::true_type) [[hc]] +{ + return x; +} + +template +T& reduce_value(T* x, std::false_type) [[hc]] +{ + return *x; +} + +#if KOKKOS_ROCM_HAS_WORKAROUNDS +struct always_true +{ + template + bool operator()(Ts&&...) const + { + return true; + } +}; +#endif + +template< class Tag, class F, class ReducerType, class Invoker, class T > +void reduce_enqueue( + const int szElements, // size of the extent + const F & f, + const ReducerType& reducer, + Invoker invoke, + T * const output_result, + int const output_length, + const int team_size=64, + const int vector_size=1, + int const shared_size=0) +{ + using namespace hc ; + + typedef Kokkos::Impl::if_c< std::is_same::value, F, ReducerType> ReducerConditional; + typedef typename ReducerConditional::type ReducerTypeFwd; + + typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , Tag > ValueTraits ; + typedef Kokkos::Impl::FunctorValueInit< ReducerTypeFwd , Tag > ValueInit ; + typedef Kokkos::Impl::FunctorValueJoin< ReducerTypeFwd , Tag > ValueJoin ; + typedef Kokkos::Impl::FunctorFinal< ReducerTypeFwd , Tag > ValueFinal ; + + typedef typename ValueTraits::pointer_type pointer_type ; + typedef typename ValueTraits::reference_type reference_type ; + + if (output_length < 1) return; + + assert(output_result != nullptr); + const auto td = get_tile_desc(szElements,output_length,team_size,vector_size, shared_size); + + // allocate host and device memory for the results from each team + std::vector result_cpu(td.num_tiles*output_length); + hc::array result(td.num_tiles*output_length); + + auto fut = tile_for(td, [=,&result](hc::tiled_index<1> t_idx, tile_buffer buffer) [[hc]] + { + const auto local = t_idx.local[0]; + const auto global = t_idx.global[0]; + const auto tile = t_idx.tile[0]; + + buffer.action_at(local, [&](T* state) + { + ValueInit::init(ReducerConditional::select(f, reducer), state); + invoke(make_rocm_invoke_fn(f), t_idx, td, reduce_value(state, std::is_pointer())); + }); + t_idx.barrier.wait(); + + // Reduce within a tile using multiple threads. +// even though buffer.size is always 64, the value 64 must be hard coded below +// due to a compiler bug +// for(std::size_t s = 1; s < buffer.size(); s *= 2) + for(std::size_t s = 1; s < 64; s *= 2) + { + const std::size_t index = 2 * s * local; +// if (index < buffer.size()) + if (index < 64) + { + buffer.action_at(index, index + s, [&](T* x, T* y) + { + ValueJoin::join(ReducerConditional::select(f, reducer), x, y); + }); + } + t_idx.barrier.wait(); + } + + // Store the tile result in the global memory. + if (local == 0) + { +#if KOKKOS_ROCM_HAS_WORKAROUNDS + // Workaround for assigning from LDS memory: std::copy should work + // directly + buffer.action_at(0, [&](T* x) + { +#if ROCM15 +// new ROCM 15 address space changes aren't implemented in std algorithms yet + auto * src = reinterpret_cast(x); + auto * dest = reinterpret_cast(result.data()+tile*output_length); + for(int i=0; i + +/* only compile this file if ROCM is enabled for Kokkos */ +#if defined( __HCC__ ) && defined( KOKKOS_ENABLE_ROCM ) + +//#include + +#include +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- + +template< typename T > +KOKKOS_INLINE_FUNCTION +void rocm_shfl( T & out , T const & in , int lane , + typename std::enable_if< sizeof(int) == sizeof(T) , int >::type width ) +{ + *reinterpret_cast(&out) = + __shfl( *reinterpret_cast(&in) , lane , width ); +} + +template< typename T > +KOKKOS_INLINE_FUNCTION +void rocm_shfl( T & out , T const & in , int lane , + typename std::enable_if + < ( sizeof(int) < sizeof(T) ) && ( 0 == ( sizeof(T) % sizeof(int) ) ) + , int >::type width ) +{ + enum : int { N = sizeof(T) / sizeof(int) }; + + for ( int i = 0 ; i < N ; ++i ) { + reinterpret_cast(&out)[i] = + __shfl( reinterpret_cast(&in)[i] , lane , width ); + } +} + +//---------------------------------------------------------------------------- + +template< typename T > +KOKKOS_INLINE_FUNCTION +void rocm_shfl_down( T & out , T const & in , int delta , + typename std::enable_if< sizeof(int) == sizeof(T) , int >::type width ) +{ + *reinterpret_cast(&out) = + __shfl_down( *reinterpret_cast(&in) , delta , width ); +} + +template< typename T > +KOKKOS_INLINE_FUNCTION +void rocm_shfl_down( T & out , T const & in , int delta , + typename std::enable_if + < ( sizeof(int) < sizeof(T) ) && ( 0 == ( sizeof(T) % sizeof(int) ) ) + , int >::type width ) +{ + enum : int { N = sizeof(T) / sizeof(int) }; + + for ( int i = 0 ; i < N ; ++i ) { + reinterpret_cast(&out)[i] = + __shfl_down( reinterpret_cast(&in)[i] , delta , width ); + } +} + +//---------------------------------------------------------------------------- + +template< typename T > +KOKKOS_INLINE_FUNCTION +void rocm_shfl_up( T & out , T const & in , int delta , + typename std::enable_if< sizeof(int) == sizeof(T) , int >::type width ) +{ + *reinterpret_cast(&out) = + __shfl_up( *reinterpret_cast(&in) , delta , width ); +} + +template< typename T > +KOKKOS_INLINE_FUNCTION +void rocm_shfl_up( T & out , T const & in , int delta , + typename std::enable_if + < ( sizeof(int) < sizeof(T) ) && ( 0 == ( sizeof(T) % sizeof(int) ) ) + , int >::type width ) +{ + enum : int { N = sizeof(T) / sizeof(int) }; + + for ( int i = 0 ; i < N ; ++i ) { + reinterpret_cast(&out)[i] = + __shfl_up( reinterpret_cast(&in)[i] , delta , width ); + } +} +#if 0 +//---------------------------------------------------------------------------- +/** \brief Reduce within a workgroup over team.vector_length(), the "vector" dimension. + * + * This will be called within a nested, intra-team parallel operation. + * Use shuffle operations to avoid conflicts with shared memory usage. + * + * Requires: + * team.vector_length() is power of 2 + * team.vector_length() <= 32 (one workgroup) + * + * Cannot use "butterfly" pattern because floating point + * addition is non-associative. Therefore, must broadcast + * the final result. + */ +template< class Reducer > +KOKKOS_INLINE_FUNCTION +void rocm_intra_workgroup_vector_reduce( Reducer const & reducer ) +{ + static_assert( + std::is_reference< typename Reducer::reference_type >::value , "" ); + + if ( 1 < team.vector_length() ) { + + typename Reducer::value_type tmp ; + + for ( int i = team.vector_length() ; ( i >>= 1 ) ; ) { + + rocm_shfl_down( tmp , reducer.reference() , i , team.vector_length() ); + + if ( team.vector_rank() < i ) { reducer.join( reducer.data() , & tmp ); } + } + + // Broadcast from root "lane" to all other "lanes" + + rocm_shfl( reducer.reference() , reducer.reference() , 0 , team.vector_length() ); + } +} + +/** \brief Inclusive scan over team.vector_length(), the "vector" dimension. + * + * This will be called within a nested, intra-team parallel operation. + * Use shuffle operations to avoid conflicts with shared memory usage. + * + * Algorithm is concurrent bottom-up reductions in triangular pattern + * where each ROCM thread is the root of a reduction tree from the + * zeroth ROCM thread to itself. + * + * Requires: + * team.vector_length() is power of 2 + * team.vector_length() <= 32 (one workgroup) + */ +template< typename ValueType > +KOKKOS_INLINE_FUNCTION +void rocm_intra_workgroup_vector_inclusive_scan( ValueType & local ) +{ + ValueType tmp ; + + // Bottom up: + // [t] += [t-1] if t >= 1 + // [t] += [t-2] if t >= 2 + // [t] += [t-4] if t >= 4 + // ... + + for ( int i = 1 ; i < team.vector_length() ; i <<= 1 ) { + + rocm_shfl_up( tmp , local , i , team.vector_length() ); + + if ( i <= team.vector_rank() ) { local += tmp ; } + } +} +#endif + +//---------------------------------------------------------------------------- +/* + * Algorithmic constraints: + * (a) threads with same team.team_rank() have same value + * (b) team.vector_length() == power of two + * (c) blockDim.z == 1 + */ + +template< class ValueType , class JoinOp> +KOKKOS_INLINE_FUNCTION +void rocm_intra_workgroup_reduction( const ROCmTeamMember& team, + ValueType& result, + const JoinOp& join) { + + unsigned int shift = 1; + int max_active_thread = team.team_size(); + + //Reduce over values from threads with different team.team_rank() + while(team.vector_length() * shift < 32 ) { + const ValueType tmp = shfl_down(result, team.vector_length()*shift,32u); + //Only join if upper thread is active (this allows non power of two for team.team_size() + if(team.team_rank() + shift < max_active_thread) + join(result , tmp); + shift*=2; + } + + result = shfl(result,0,32); +} + +template< class ValueType , class JoinOp> +KOKKOS_INLINE_FUNCTION +void rocm_inter_workgroup_reduction( const ROCmTeamMember& team, + ValueType& value, + const JoinOp& join) { + + #define STEP_WIDTH 4 + + tile_static ValueType sh_result[256]; + int max_active_thread = team.team_size(); + ValueType* result = (ValueType*) & sh_result; + const unsigned step = 256 / team.vector_length(); + unsigned shift = STEP_WIDTH; + const int id = team.team_rank()%step==0?team.team_rank()/step:65000; + if(id < STEP_WIDTH ) { + result[id] = value; + } + team.team_barrier(); + + while (shift<=max_active_thread/step) { + if(shift<=id && shift+STEP_WIDTH>id && team.vector_rank()==0) { + join(result[id%STEP_WIDTH],value); + } + team.team_barrier(); + shift+=STEP_WIDTH; + } + + + value = result[0]; + for(int i = 1; (i*step +KOKKOS_INLINE_FUNCTION +void rocm_intra_block_reduction( ROCmTeamMember& team, + ValueType& value, + const JoinOp& join, + const int max_active_thread) { + rocm_intra_workgroup_reduction(team,value,join,max_active_thread); + rocm_inter_workgroup_reduction(team,value,join,max_active_thread); +} + +template< class FunctorType , class JoinOp , class ArgTag = void > +KOKKOS_INLINE_FUNCTION +bool rocm_inter_block_reduction( ROCmTeamMember& team, + typename FunctorValueTraits< FunctorType , ArgTag >::reference_type value, + typename FunctorValueTraits< FunctorType , ArgTag >::reference_type neutral, + const JoinOp& join, + ROCm::size_type * const m_scratch_space, + typename FunctorValueTraits< FunctorType , ArgTag >::pointer_type const result, + ROCm::size_type * const m_scratch_flags, + const int max_active_thread) { +#ifdef __ROCM_ARCH__ + typedef typename FunctorValueTraits< FunctorType , ArgTag >::pointer_type pointer_type; + typedef typename FunctorValueTraits< FunctorType , ArgTag >::value_type value_type; + + //Do the intra-block reduction with shfl operations and static shared memory + rocm_intra_block_reduction(value,join,max_active_thread); + + const unsigned id = team.team_rank()*team.vector_length() + team.vector_rank(); + + //One thread in the block writes block result to global scratch_memory + if(id == 0 ) { + pointer_type global = ((pointer_type) m_scratch_space) + blockIdx.x; + *global = value; + } + + //One workgroup of last block performs inter block reduction through loading the block values from global scratch_memory + bool last_block = false; + + team.team_barrier(); + if ( id < 32 ) { + ROCm::size_type count; + + //Figure out whether this is the last block + if(id == 0) + count = Kokkos::atomic_fetch_add(m_scratch_flags,1); + count = Kokkos::shfl(count,0,32); + + //Last block does the inter block reduction + if( count == gridDim.x - 1) { + //set flag back to zero + if(id == 0) + *m_scratch_flags = 0; + last_block = true; + value = neutral; + + pointer_type const volatile global = (pointer_type) m_scratch_space ; + + //Reduce all global values with splitting work over threads in one workgroup + const int step_size = team.vector_length()*team.team_size() < 32 ? team.vector_length()*team.team_size() : 32; + for(int i=id; i 1) { + value_type tmp = Kokkos::shfl_down(value, 1,32); + if( id + 1 < gridDim.x ) + join(value, tmp); + } + if (team.vector_length()*team.team_size() > 2) { + value_type tmp = Kokkos::shfl_down(value, 2,32); + if( id + 2 < gridDim.x ) + join(value, tmp); + } + if (team.vector_length()*team.team_size() > 4) { + value_type tmp = Kokkos::shfl_down(value, 4,32); + if( id + 4 < gridDim.x ) + join(value, tmp); + } + if (team.vector_length()*team.team_size() > 8) { + value_type tmp = Kokkos::shfl_down(value, 8,32); + if( id + 8 < gridDim.x ) + join(value, tmp); + } + if (team.vector_length()*team.team_size() > 16) { + value_type tmp = Kokkos::shfl_down(value, 16,32); + if( id + 16 < gridDim.x ) + join(value, tmp); + } + } + } + + //The last block has in its thread=0 the global reduction value through "value" + return last_block; +#else + return true; +#endif +} +#endif +#if 0 + +//---------------------------------------------------------------------------- +// See section B.17 of ROCm C Programming Guide Version 3.2 +// for discussion of +// __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor) +// function qualifier which could be used to improve performance. +//---------------------------------------------------------------------------- +// Maximize shared memory and minimize L1 cache: +// rocmFuncSetCacheConfig(MyKernel, rocmFuncCachePreferShared ); +// For 2.0 capability: 48 KB shared and 16 KB L1 +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- +/* + * Algorithmic constraints: + * (a) team.team_size() is a power of two + * (b) team.team_size() <= 512 + * (c) team.vector_length() == blockDim.z == 1 + */ + +template< bool DoScan , class FunctorType , class ArgTag > +KOKKOS_INLINE_FUNCTION +void rocm_intra_block_reduce_scan( const FunctorType & functor , + const typename FunctorValueTraits< FunctorType , ArgTag >::pointer_type base_data ) +{ + typedef FunctorValueTraits< FunctorType , ArgTag > ValueTraits ; + typedef FunctorValueJoin< FunctorType , ArgTag > ValueJoin ; + + typedef typename ValueTraits::pointer_type pointer_type ; + + const unsigned value_count = ValueTraits::value_count( functor ); + const unsigned BlockSizeMask = team.team_size() - 1 ; + + // Must have power of two thread count + + if ( BlockSizeMask & team.team_size() ) { Kokkos::abort("ROCm::rocm_intra_block_scan requires power-of-two blockDim"); } + +#define BLOCK_REDUCE_STEP( R , TD , S ) \ + if ( ! ( R & ((1<<(S+1))-1) ) ) { ValueJoin::join( functor , TD , (TD - (value_count< +KOKKOS_INLINE_FUNCTION +bool rocm_single_inter_block_reduce_scan( const FunctorType & functor , + const ROCm::size_type block_id , + const ROCm::size_type block_count , + ROCm::size_type * const shared_data , + ROCm::size_type * const global_data , + ROCm::size_type * const global_flags ) +{ + typedef ROCm::size_type size_type ; + typedef FunctorValueTraits< FunctorType , ArgTag > ValueTraits ; + typedef FunctorValueJoin< FunctorType , ArgTag > ValueJoin ; + typedef FunctorValueInit< FunctorType , ArgTag > ValueInit ; + typedef FunctorValueOps< FunctorType , ArgTag > ValueOps ; + + typedef typename ValueTraits::pointer_type pointer_type ; + typedef typename ValueTraits::reference_type reference_type ; + typedef typename ValueTraits::value_type value_type ; + + // '__ffs' = position of the least significant bit set to 1. + // 'team.team_size()' is guaranteed to be a power of two so this + // is the integral shift value that can replace an integral divide. + const unsigned BlockSizeShift = __ffs( team.team_size() ) - 1 ; + const unsigned BlockSizeMask = team.team_size() - 1 ; + + // Must have power of two thread count + if ( BlockSizeMask & team.team_size() ) { Kokkos::abort("ROCm::rocm_single_inter_block_reduce_scan requires power-of-two blockDim"); } + + const integral_nonzero_constant< size_type , ValueTraits::StaticValueSize / sizeof(size_type) > + word_count( ValueTraits::value_size( functor ) / sizeof(size_type) ); + + // Reduce the accumulation for the entire block. + rocm_intra_block_reduce_scan( functor , pointer_type(shared_data) ); + + { + // Write accumulation total to global scratch space. + // Accumulation total is the last thread's data. + size_type * const shared = shared_data + word_count.value * BlockSizeMask ; + size_type * const global = global_data + word_count.value * block_id ; + +#if (__ROCM_ARCH__ < 500) + for ( size_type i = team.team_rank() ; i < word_count.value ; i += team.team_size() ) { global[i] = shared[i] ; } +#else + for ( size_type i = 0 ; i < word_count.value ; i += 1 ) { global[i] = shared[i] ; } +#endif + + } + + // Contributing blocks note that their contribution has been completed via an atomic-increment flag + // If this block is not the last block to contribute to this group then the block is done. + team.team_barrier(); + const bool is_last_block = + ! team.team_reduce( team.team_rank() ? 0 : ( 1 + atomicInc( global_flags , block_count - 1 ) < block_count ) ,Impl::JoinAdd()); + + if ( is_last_block ) { + + const size_type b = ( long(block_count) * long(team.team_rank()) ) >> BlockSizeShift ; + const size_type e = ( long(block_count) * long( team.team_rank() + 1 ) ) >> BlockSizeShift ; + + { + void * const shared_ptr = shared_data + word_count.value * team.team_rank() ; + reference_type shared_value = ValueInit::init( functor , shared_ptr ); + + for ( size_type i = b ; i < e ; ++i ) { + ValueJoin::join( functor , shared_ptr , global_data + word_count.value * i ); + } + } + + rocm_intra_block_reduce_scan( functor , pointer_type(shared_data) ); + + if ( DoScan ) { + + size_type * const shared_value = shared_data + word_count.value * ( team.team_rank() ? team.team_rank() - 1 : team.team_size() ); + + if ( ! team.team_rank() ) { ValueInit::init( functor , shared_value ); } + + // Join previous inclusive scan value to each member + for ( size_type i = b ; i < e ; ++i ) { + size_type * const global_value = global_data + word_count.value * i ; + ValueJoin::join( functor , shared_value , global_value ); + ValueOps ::copy( functor , global_value , shared_value ); + } + } + } + + return is_last_block ; +} + +// Size in bytes required for inter block reduce or scan +template< bool DoScan , class FunctorType , class ArgTag > +inline +unsigned rocm_single_inter_block_reduce_scan_shmem( const FunctorType & functor , const unsigned BlockSize ) +{ + return ( BlockSize + 2 ) * Impl::FunctorValueTraits< FunctorType , ArgTag >::value_size( functor ); +} +#endif + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( __ROCMCC__ ) */ +#endif /* KOKKOS_ROCM_REDUCESCAN_HPP */ + diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp new file mode 100644 index 0000000000..acf75f6f13 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp @@ -0,0 +1,157 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Kokkos { +namespace Impl { + +template< class Tag, class F, class TransformIndex> +void scan_enqueue( + const int len, + const F & f, + TransformIndex transform_index) +{ + typedef Kokkos::Impl::FunctorValueTraits< F, Tag> ValueTraits; + typedef Kokkos::Impl::FunctorValueInit< F, Tag> ValueInit; + typedef Kokkos::Impl::FunctorValueJoin< F, Tag> ValueJoin; + typedef Kokkos::Impl::FunctorValueOps< F, Tag> ValueOps; + + typedef typename ValueTraits::value_type value_type; + typedef typename ValueTraits::pointer_type pointer_type; + typedef typename ValueTraits::reference_type reference_type; + + const auto td = get_tile_desc(len); + std::vector result_cpu(td.num_tiles); + hc::array result(td.num_tiles); + hc::array scratch(len); + + tile_for(td, [&,len,td](hc::tiled_index<1> t_idx, tile_buffer buffer) [[hc]] + { + const auto local = t_idx.local[0]; + const auto global = t_idx.global[0]; + const auto tile = t_idx.tile[0]; + + // Join tile buffer elements + const auto join = [&](std::size_t i, std::size_t j) + { + buffer.action_at(i, j, [&](value_type& x, const value_type& y) + { + ValueJoin::join(f, &x, &y); + }); + }; + + // Copy into tile + buffer.action_at(local, [&](value_type& state) + { + ValueInit::init(f, &state); + if (global < len) rocm_invoke(f, transform_index(t_idx, td.tile_size, td.num_tiles), state, false); + }); + t_idx.barrier.wait(); + // Up sweep phase + for(std::size_t d=1;d0;d/=2) + { + auto d2 = 2*d; + auto i = local*d2; + if(i1) +// std::partial_sum(result_cpu.data(), result_cpu.data()+(td.num_tiles-1)*sizeof(value_type), result_cpu.data(), make_join_operator(f)); +// use this implementation instead. + for(int i=1; i(len).tile(td.tile_size), [&,len,td](hc::tiled_index<1> t_idx) [[hc]] + { +// const auto local = t_idx.local[0]; + const auto global = t_idx.global[0]; + const auto tile = t_idx.tile[0]; + + if (global < len) + { + auto final_state = scratch[global]; + +// the join is locking up, at least with 1.6 + if (tile != 0) final_state += result[tile-1]; +// if (tile != 0) ValueJoin::join(f, &final_state, &result[tile-1]); + rocm_invoke(f, transform_index(t_idx, td.tile_size, td.num_tiles), final_state, true); + } + }).wait(); +} + +} // namespace Impl +} // namespace Kokkos diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp new file mode 100644 index 0000000000..e2b6738076 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp @@ -0,0 +1,726 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include +#include +#include +#include +#include +#include + +/* only compile this file if ROCM is enabled for Kokkos */ +#ifdef KOKKOS_ENABLE_ROCM + +#include +#include +#include + +#include + +#if defined(KOKKOS_ENABLE_PROFILING) +#include +#endif + + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ +#define ROCM_SAFE_CALL +namespace Kokkos { +namespace Impl { +using namespace hc; + +DeepCopy::DeepCopy( void * dst , const void * src , size_t n ) +{ + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + av.copy( src , dst , n); +} + + +DeepCopy::DeepCopy( void * dst , const void * src , size_t n ) +{ + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + av.copy( src , dst , n); +} + +DeepCopy::DeepCopy( void * dst , const void * src , size_t n ) +{ + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + av.copy( src , dst , n); +} + +DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n ) +{ + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + av.copy( src , dst , n); +} + +DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n ) +{ + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + av.copy( src , dst , n); +} + +DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n ) +{ + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + av.copy( src , dst , n); +} + + + +DeepCopy::DeepCopy( void * dst , const void * src , size_t n ) +{ + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + av.copy( src , dst , n); +} + + +DeepCopy::DeepCopy( void * dst , const void * src , size_t n ) +{ + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + av.copy( src , dst , n); +} + +DeepCopy::DeepCopy( void * dst , const void * src , size_t n ) +{ + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + av.copy( src , dst , n); +} + +DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n ) +{ + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + av.copy( src , dst , n); +} + +DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n ) +{ + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + av.copy( src , dst , n); +} + +DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n ) +{ + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + av.copy( src , dst , n); +} + + +hc::completion_future DeepCopyAsyncROCm( void * dst , const void * src , size_t n) { + hc::accelerator acc; + hc::accelerator_view av = acc.get_default_view(); + return(av.copy_async( src , dst , n)); +} + +} // namespace Impl +} // namespace Kokkos + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ + + +namespace Kokkos { + +void Experimental::ROCmSpace::access_error() +{ + const std::string msg("Kokkos::Experimental::ROCmSpace::access_error attempt to execute Experimental::ROCm function from non-ROCm space" ); + Kokkos::Impl::throw_runtime_exception( msg ); +} + +void Experimental::ROCmSpace::access_error( const void * const ) +{ + const std::string msg("Kokkos::Experimental::ROCmSpace::access_error attempt to execute Experimental::ROCm function from non-ROCm space" ); + Kokkos::Impl::throw_runtime_exception( msg ); +} + +} // namespace Kokkos + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ + +namespace Kokkos { +namespace Experimental { + +ROCmSpace::ROCmSpace() + : m_device( ROCm().rocm_device() ) +{ +} + +ROCmHostPinnedSpace::ROCmHostPinnedSpace() +{ +} + +void * ROCmSpace::allocate( const size_t arg_alloc_size ) const +{ + void * ptr = Kokkos::Impl::rocm_device_allocate( arg_alloc_size ); + return ptr ; +} + +void * Experimental::ROCmHostPinnedSpace::allocate( const size_t arg_alloc_size ) const +{ + void * ptr = Kokkos::Impl::rocm_hostpinned_allocate( arg_alloc_size ); + return ptr ; +} + +void ROCmSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_alloc_size */ ) const +{ + Kokkos::Impl::rocm_device_free(arg_alloc_ptr); +} + +void Experimental::ROCmHostPinnedSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_alloc_size */ ) const +{ + Kokkos::Impl::rocm_device_free(arg_alloc_ptr); +} + +} // namespace Experimental +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +SharedAllocationRecord< void , void > +SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::s_root_record ; + +SharedAllocationRecord< void , void > +SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::s_root_record ; + + +std::string +SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::get_label() const +{ + SharedAllocationHeader header ; + + Kokkos::Impl::DeepCopy< Kokkos::HostSpace , Kokkos::Experimental::ROCmSpace >( & header , RecordBase::head() , sizeof(SharedAllocationHeader) ); + + return std::string( header.m_label ); +} + +std::string +SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::get_label() const +{ + return std::string( RecordBase::head()->m_label ); +} + +SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > * +SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >:: +allocate( const Kokkos::Experimental::ROCmSpace & arg_space + , const std::string & arg_label + , const size_t arg_alloc_size + ) +{ + return new SharedAllocationRecord( arg_space , arg_label , arg_alloc_size ); +} + +SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void > * +SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >:: +allocate( const Kokkos::Experimental::ROCmHostPinnedSpace & arg_space + , const std::string & arg_label + , const size_t arg_alloc_size + ) +{ + return new SharedAllocationRecord( arg_space , arg_label , arg_alloc_size ); +} + +void +SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >:: +deallocate( SharedAllocationRecord< void , void > * arg_rec ) +{ + delete static_cast(arg_rec); +} + +void +SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >:: +deallocate( SharedAllocationRecord< void , void > * arg_rec ) +{ + delete static_cast(arg_rec); +} + +SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >:: +~SharedAllocationRecord() +{ + #if defined(KOKKOS_ENABLE_PROFILING) + if(Kokkos::Profiling::profileLibraryLoaded()) { + + SharedAllocationHeader header ; + Kokkos::Impl::DeepCopy( & header , RecordBase::m_alloc_ptr , sizeof(SharedAllocationHeader) ); + + Kokkos::Profiling::deallocateData( + Kokkos::Profiling::SpaceHandle(Kokkos::Experimental::ROCmSpace::name()),header.m_label, + data(),size()); + } + #endif + + m_space.deallocate( SharedAllocationRecord< void , void >::m_alloc_ptr + , SharedAllocationRecord< void , void >::m_alloc_size + ); +} + +SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >:: +~SharedAllocationRecord() +{ + #if defined(KOKKOS_ENABLE_PROFILING) + if(Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::deallocateData( + Kokkos::Profiling::SpaceHandle(Kokkos::Experimental::ROCmHostPinnedSpace::name()),RecordBase::m_alloc_ptr->m_label, + data(),size()); + } + #endif + + m_space.deallocate( SharedAllocationRecord< void , void >::m_alloc_ptr + , SharedAllocationRecord< void , void >::m_alloc_size + ); +} + +SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >:: +SharedAllocationRecord( const Kokkos::Experimental::ROCmSpace & arg_space + , const std::string & arg_label + , const size_t arg_alloc_size + , const SharedAllocationRecord< void , void >::function_type arg_dealloc + ) + // Pass through allocated [ SharedAllocationHeader , user_memory ] + // Pass through deallocation function + : SharedAllocationRecord< void , void > + ( & SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::s_root_record + , reinterpret_cast( arg_space.allocate( sizeof(SharedAllocationHeader) + arg_alloc_size ) ) + , sizeof(SharedAllocationHeader) + arg_alloc_size + , arg_dealloc + ) + , m_space( arg_space ) +{ + #if defined(KOKKOS_ENABLE_PROFILING) + if(Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::allocateData(Kokkos::Profiling::SpaceHandle(arg_space.name()),arg_label,data(),arg_alloc_size); + } + #endif + + SharedAllocationHeader header ; + + // Fill in the Header information + header.m_record = static_cast< SharedAllocationRecord< void , void > * >( this ); + + strncpy( header.m_label + , arg_label.c_str() + , SharedAllocationHeader::maximum_label_length + ); + + // Copy to device memory + Kokkos::Impl::DeepCopy( RecordBase::m_alloc_ptr , & header , sizeof(SharedAllocationHeader) ); +} + +SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >:: +SharedAllocationRecord( const Kokkos::Experimental::ROCmHostPinnedSpace & arg_space + , const std::string & arg_label + , const size_t arg_alloc_size + , const SharedAllocationRecord< void , void >::function_type arg_dealloc + ) + // Pass through allocated [ SharedAllocationHeader , user_memory ] + // Pass through deallocation function + : SharedAllocationRecord< void , void > + ( & SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::s_root_record + , reinterpret_cast( arg_space.allocate( sizeof(SharedAllocationHeader) + arg_alloc_size ) ) + , sizeof(SharedAllocationHeader) + arg_alloc_size + , arg_dealloc + ) + , m_space( arg_space ) +{ + #if defined(KOKKOS_ENABLE_PROFILING) + if(Kokkos::Profiling::profileLibraryLoaded()) { + Kokkos::Profiling::allocateData(Kokkos::Profiling::SpaceHandle(arg_space.name()),arg_label,data(),arg_alloc_size); + } + #endif + // Fill in the Header information, directly accessible via host pinned memory + + RecordBase::m_alloc_ptr->m_record = this ; + + strncpy( RecordBase::m_alloc_ptr->m_label + , arg_label.c_str() + , SharedAllocationHeader::maximum_label_length + ); +} + +//---------------------------------------------------------------------------- + +void * SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >:: +allocate_tracked( const Kokkos::Experimental::ROCmSpace & arg_space + , const std::string & arg_alloc_label + , const size_t arg_alloc_size ) +{ + if ( ! arg_alloc_size ) return (void *) 0 ; + + SharedAllocationRecord * const r = + allocate( arg_space , arg_alloc_label , arg_alloc_size ); + + RecordBase::increment( r ); + + return r->data(); +} + +void SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >:: +deallocate_tracked( void * const arg_alloc_ptr ) +{ + if ( arg_alloc_ptr != 0 ) { + SharedAllocationRecord * const r = get_record( arg_alloc_ptr ); + + RecordBase::decrement( r ); + } +} + +void * SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >:: +reallocate_tracked( void * const arg_alloc_ptr + , const size_t arg_alloc_size ) +{ + SharedAllocationRecord * const r_old = get_record( arg_alloc_ptr ); + SharedAllocationRecord * const r_new = allocate( r_old->m_space , r_old->get_label() , arg_alloc_size ); + + Kokkos::Impl::DeepCopy( r_new->data() , r_old->data() + , std::min( r_old->size() , r_new->size() ) ); + + RecordBase::increment( r_new ); + RecordBase::decrement( r_old ); + + return r_new->data(); +} + +#if 0 +void * SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >:: +allocate_tracked( const Kokkos::Experimental::ROCmHostPinnedSpace & arg_space + , const std::string & arg_alloc_label + , const size_t arg_alloc_size ) +{ + if ( ! arg_alloc_size ) return (void *) 0 ; + + SharedAllocationRecord * const r = + allocate( arg_space , arg_alloc_label , arg_alloc_size ); + + RecordBase::increment( r ); + + return r->data(); +} + +void SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >:: +deallocate_tracked( void * const arg_alloc_ptr ) +{ + if ( arg_alloc_ptr != 0 ) { + SharedAllocationRecord * const r = get_record( arg_alloc_ptr ); + + RecordBase::decrement( r ); + } +} + +void * SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >:: +reallocate_tracked( void * const arg_alloc_ptr + , const size_t arg_alloc_size ) +{ + SharedAllocationRecord * const r_old = get_record( arg_alloc_ptr ); + SharedAllocationRecord * const r_new = allocate( r_old->m_space , r_old->get_label() , arg_alloc_size ); + + Kokkos::Impl::DeepCopy( r_new->data() , r_old->data() + , std::min( r_old->size() , r_new->size() ) ); + + RecordBase::increment( r_new ); + RecordBase::decrement( r_old ); + + return r_new->data(); +} +#endif + +//---------------------------------------------------------------------------- + +SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > * +SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::get_record( void * alloc_ptr ) +{ + using Header = SharedAllocationHeader ; + using RecordBase = SharedAllocationRecord< void , void > ; + using RecordROCm = SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > ; + +#if 0 + // Copy the header from the allocation + Header head ; + + Header const * const head_rocm = alloc_ptr ? Header::get_header( alloc_ptr ) : (Header*) 0 ; + + if ( alloc_ptr ) { + Kokkos::Impl::DeepCopy( & head , head_rocm , sizeof(SharedAllocationHeader) ); + } + + RecordROCm * const record = alloc_ptr ? static_cast< RecordROCm * >( head.m_record ) : (RecordROCm *) 0 ; + + if ( ! alloc_ptr || record->m_alloc_ptr != head_rocm ) { + Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::get_record ERROR" ) ); + } + +#else + + // Iterate the list to search for the record among all allocations + // requires obtaining the root of the list and then locking the list. + + RecordROCm * const record = static_cast< RecordROCm * >( RecordBase::find( & s_root_record , alloc_ptr ) ); + + if ( record == 0 ) { + Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::get_record ERROR" ) ); + } + +#endif + + return record ; +} + +#if 0 +SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void > * +SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::get_record( void * alloc_ptr ) +{ + using Header = SharedAllocationHeader ; + using RecordROCm = SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void > ; + + Header * const h = alloc_ptr ? reinterpret_cast< Header * >( alloc_ptr ) - 1 : (Header *) 0 ; + + if ( ! alloc_ptr || h->m_record->m_alloc_ptr != h ) { + Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::get_record ERROR" ) ); + } + + return static_cast< RecordROCm * >( h->m_record ); +} +#endif + +// Iterate records to print orphaned memory ... +void +SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >:: +print_records( std::ostream & s , const Kokkos::Experimental::ROCmSpace & space , bool detail ) +{ + SharedAllocationRecord< void , void > * r = & s_root_record ; + + char buffer[256] ; + + SharedAllocationHeader head ; + + if ( detail ) { + do { + if ( r->m_alloc_ptr ) { + Kokkos::Impl::DeepCopy( & head , r->m_alloc_ptr , sizeof(SharedAllocationHeader) ); + } + else { + head.m_label[0] = 0 ; + } + + //Formatting dependent on sizeof(uintptr_t) + const char * format_string; + + if (sizeof(uintptr_t) == sizeof(unsigned long)) { + format_string = "ROCm addr( 0x%.12lx ) list( 0x%.12lx 0x%.12lx ) extent[ 0x%.12lx + %.8ld ] count(%d) dealloc(0x%.12lx) %s\n"; + } + else if (sizeof(uintptr_t) == sizeof(unsigned long long)) { + format_string = "ROCm addr( 0x%.12llx ) list( 0x%.12llx 0x%.12llx ) extent[ 0x%.12llx + %.8ld ] count(%d) dealloc(0x%.12llx) %s\n"; + } + + snprintf( buffer , 256 + , format_string + , reinterpret_cast( r ) + , reinterpret_cast( r->m_prev ) + , reinterpret_cast( r->m_next ) + , reinterpret_cast( r->m_alloc_ptr ) + , r->m_alloc_size + , r->m_count + , reinterpret_cast( r->m_dealloc ) + , head.m_label + ); + std::cout << buffer ; + r = r->m_next ; + } while ( r != & s_root_record ); + } + else { + do { + if ( r->m_alloc_ptr ) { + + Kokkos::Impl::DeepCopy( & head , r->m_alloc_ptr , sizeof(SharedAllocationHeader) ); + + //Formatting dependent on sizeof(uintptr_t) + const char * format_string; + + if (sizeof(uintptr_t) == sizeof(unsigned long)) { + format_string = "ROCm [ 0x%.12lx + %ld ] %s\n"; + } + else if (sizeof(uintptr_t) == sizeof(unsigned long long)) { + format_string = "ROCm [ 0x%.12llx + %ld ] %s\n"; + } + + snprintf( buffer , 256 + , format_string + , reinterpret_cast< uintptr_t >( r->data() ) + , r->size() + , head.m_label + ); + } + else { + snprintf( buffer , 256 , "ROCm [ 0 + 0 ]\n" ); + } + std::cout << buffer ; + r = r->m_next ; + } while ( r != & s_root_record ); + } +} +#if 0 +void +SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >:: +print_records( std::ostream & s , const Kokkos::Experimental::ROCmHostPinnedSpace & space , bool detail ) +{ + SharedAllocationRecord< void , void >::print_host_accessible_records( s , "ROCmHostPinned" , & s_root_record , detail ); +} +#endif + +} // namespace Impl +} // namespace Kokkos + +/*--------------------------------------------------------------------------*/ +/*--------------------------------------------------------------------------*/ +namespace Kokkos { +namespace { +#if 0 + KOKKOS_INLINE_FUNCTION void init_lock_array_kernel_atomic() { + unsigned i = tindex()*team_size() + lindex(); + + if(i>>(); + init_lock_array_kernel_scratch_threadid<<<(Kokkos::Experimental::ROCm::concurrency()+255)/256,256>>>(Kokkos::Experimental::ROCm::concurrency()); + } +} +#endif + +void* rocm_resize_scratch_space(size_t bytes, bool force_shrink) { + static void* ptr = NULL; + static size_t current_size = 0; + if(current_size == 0) { + current_size = bytes; + ptr = Kokkos::kokkos_malloc("ROCmSpace::ScratchMemory",current_size); + } + if(bytes > current_size) { + current_size = bytes; + ptr = Kokkos::kokkos_realloc(ptr,current_size); + } + if((bytes < current_size) && (force_shrink)) { + current_size = bytes; + Kokkos::kokkos_free(ptr); + ptr = Kokkos::kokkos_malloc("ROCmSpace::ScratchMemory",current_size); + } + return ptr; +} + +} +} + +#endif // KOKKOS_ENABLE_ROCM + diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp new file mode 100644 index 0000000000..317995c4f4 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp @@ -0,0 +1,174 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +#if defined( KOKKOS_ENABLE_ROCM ) && defined( KOKKOS_ENABLE_TASKDAG ) + +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template class TaskQueue< Kokkos::Experimental::ROCm > ; + + +//---------------------------------------------------------------------------- +KOKKOS_INLINE_FUNCTION +void TaskQueueSpecialization< Kokkos::Experimental::ROCm >::driver + ( TaskQueueSpecialization< Kokkos::Experimental::ROCm >::queue_type * const queue, + hc::tiled_index<3> threadIdx ) +{ + using Member = TaskExec< Kokkos::Experimental::ROCm > ; + using Queue = TaskQueue< Kokkos::Experimental::ROCm > ; + using task_root_type = TaskBase< void , void , void > ; + + task_root_type * const end = (task_root_type *) task_root_type::EndTag ; + + Member single_exec( 1, threadIdx ); + Member team_exec( threadIdx.tile_dim[0], threadIdx ); + + const int wavefront_lane = threadIdx.local[0] + threadIdx.local[1]* threadIdx.tile_dim[0] ; + + union { + task_root_type * ptr ; + int raw[2] ; + } task ; + + // Loop until all queues are empty and no tasks in flight + + do { + + // Each team lead attempts to acquire either a thread team task + // or collection of single thread tasks for the team. + + if ( 0 == wavefront_lane ) { + + task.ptr = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ; + + // Loop by priority and then type + for ( int i = 0 ; i < Queue::NumQueue && end == task.ptr ; ++i ) { + for ( int j = 0 ; j < 2 && end == task.ptr ; ++j ) { + task.ptr = Queue::pop_ready_task( & queue->m_ready[i][j] ); + } + } + +#if 0 +printf("TaskQueue::driver(%d,%d) task(%lx)\n",threadIdx.z,blockIdx.x + , uintptr_t(task.ptr)); +#endif + + } + + // shuffle broadcast + + task.raw[0] = hc::__shfl( task.raw[0] , 0 ); + task.raw[1] = hc::__shfl( task.raw[1] , 0 ); + + if ( 0 == task.ptr ) break ; // 0 == queue->m_ready_count + + if ( end != task.ptr ) { + if ( task_root_type::TaskTeam == task.ptr->m_task_type ) { + // Thread Team Task + (*task.ptr->m_apply)( task.ptr , & team_exec ); + } + else if ( 0 == threadIdx.local[1] ) { + // Single Thread Task + (*task.ptr->m_apply)( task.ptr , & single_exec ); + } + + if ( 0 == wavefront_lane ) { + queue->complete( task.ptr ); + } + } + } while(1); +} +#if 0 +namespace { +KOKKOS_INLINE_FUNCTION +void rocm_task_queue_execute( TaskQueue< Kokkos::Experimental::ROCm > * queue, + hc::tiled_index<3> threadIdx ) +{ TaskQueueSpecialization< Kokkos::Experimental::ROCm >::driver( queue, threadIdx ); } + +} +#endif +void TaskQueueSpecialization< Kokkos::Experimental::ROCm >::execute + ( TaskQueue< Kokkos::Experimental::ROCm > * const queue ) +{ + const int workgroups_per_wavefront = 4 ; + const int wavefront_size = Kokkos::Impl::ROCmTraits::WavefrontSize ; + const int cu_count = Kokkos::Impl::rocm_internal_cu_count(); +// const dim3 grid( Kokkos::Impl::rocm_internal_cu_count() , 1 , 1 ); +// const dim3 block( 1 , Kokkos::Impl::ROCmTraits::WorkGroupSize , workgroups_per_wavefront ); + + + + // Query the stack size, in bytes: + // If not large enough then set the stack size, in bytes: + +// adapted from the cuda code. TODO: Not at all sure that this is the proper +// to map the cuda grid/blocks/3D tiling to HCC +#if 0 + hc::extent< 3 > flat_extent( cu_count, + wavefront_size, workgroups_per_wavefront ); + hc::tiled_extent< 3 > team_extent = flat_extent.tile(1, + wavefront_size,workgroups_per_wavefront); + + hc::parallel_for_each( team_extent , [&](hc::tiled_index<3> idx) [[hc]] + { + TaskQueueSpecialization< Kokkos::Experimental::ROCm >::driver( queue,idx ); + }).wait(); +#endif +} + + +}} /* namespace Kokkos::Impl */ + +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_ROCM ) && defined( KOKKOS_ENABLE_TASKDAG ) */ + + diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp new file mode 100644 index 0000000000..16badcc1d4 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp @@ -0,0 +1,458 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_ROCM_TASK_HPP +#define KOKKOS_IMPL_ROCM_TASK_HPP + +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template< class > class TaskExec ; + +template<> +class TaskQueueSpecialization< Kokkos::Experimental::ROCm > +{ +public: + + using execution_space = Kokkos::Experimental::ROCm ; + using queue_type = Kokkos::Impl::TaskQueue< execution_space > ; + using task_base_type = Kokkos::Impl::TaskBase< execution_space , void , void > ; + using member_type = TaskExec< execution_space > ; + + // Must specify memory space + using memory_space = Kokkos::HostSpace ; + + static + void iff_single_thread_recursive_execute( queue_type * const ) {} + + KOKKOS_INLINE_FUNCTION + static void driver( queue_type * const, hc::tiled_index<3> ); + + // Must provide task queue execution function + static void execute( queue_type * const ); + + // Must provide mechanism to set function pointer in + // execution space from the host process. + template< typename FunctorType > + static + void proc_set_apply( typename TaskBase< Kokkos::Experimental::ROCm + , typename FunctorType::value_type + , FunctorType + >::function_type * ptr ) + { + using TaskType = TaskBase< Kokkos::Experimental::ROCm + , typename FunctorType::value_type + , FunctorType + > ; + hc::extent< 1 > flat_extent( 1 ); + hc::tiled_extent< 1 > team_extent = flat_extent.tile( 1); + + hc::parallel_for_each( team_extent , [&](hc::tiled_index<1> idx) [[hc]] + { + *ptr = TaskType::apply ; + }).wait(); + } +}; + +/*template<> +KOKKOS_FUNCTION +void TaskQueue::decrement( typename TaskQueue::task_root_type * +) {} +*/ +extern template class TaskQueue< Kokkos::Experimental::ROCm > ; + +//---------------------------------------------------------------------------- +/**\brief Impl::TaskExec is the TaskScheduler::member_type + * passed to tasks running in a ROCm space. + * + * ROCm thread blocks for tasking are dimensioned: + * idx.tile_dim[0] == vector length + * idx.tile_dim[1] == team size + * idx.tile_dim[2] == number of teams + * where + * idx.tile_dim[0] * idx.tile_dim[1] == WavefrontSize + * + * Both single thread and thread team tasks are run by a full ROCm warp. + * A single thread task is called by warp lane #0 and the remaining + * lanes of the warp are idle. + */ +template<> +class TaskExec< Kokkos::Experimental::ROCm > +{ +private: + + TaskExec( TaskExec && ) = delete ; + TaskExec( TaskExec const & ) = delete ; + TaskExec & operator = ( TaskExec && ) = delete ; + TaskExec & operator = ( TaskExec const & ) = delete ; + + + friend class Kokkos::Impl::TaskQueue< Kokkos::Experimental::ROCm > ; + friend class Kokkos::Impl::TaskQueueSpecialization< Kokkos::Experimental::ROCm > ; + + int m_team_size ; + hc::tiled_index<3> m_idx; + +// KOKKOS_INLINE_FUNCTION TaskExec( int arg_team_size ) //TODO: tile_dim[0] +// : m_team_size( arg_team_size ) {} + + KOKKOS_INLINE_FUNCTION TaskExec( int arg_team_size, + hc::tiled_index<3> tidx) + : m_team_size( arg_team_size), + m_idx( tidx ) {} + +public: +// const auto local = t_idx.local[0]; +// const auto global = t_idx.global[0]; +// const auto tile = t_idx.tile[0]; + + hc::tiled_index<3> idx() const { return m_idx;} + +#if defined( __HCC_ACCELERATOR__ ) + KOKKOS_INLINE_FUNCTION void team_barrier() { /* __threadfence_block(); */ } + KOKKOS_INLINE_FUNCTION int team_rank() const { return m_idx.local[1] ; } // t_idx.tile[0]; + KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size ; } +#else + KOKKOS_INLINE_FUNCTION void team_barrier() {} + KOKKOS_INLINE_FUNCTION int team_rank() const { return 0 ; } + KOKKOS_INLINE_FUNCTION int team_size() const { return 0 ; } +#endif +}; + +}} /* namespace Kokkos::Impl */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- +namespace Kokkos { + +template +KOKKOS_INLINE_FUNCTION +Impl::TeamThreadRangeBoundariesStruct > +TeamThreadRange + ( Impl::TaskExec< Kokkos::Experimental::ROCm > & thread, const iType & count ) +{ + return Impl::TeamThreadRangeBoundariesStruct >(thread,count); +} + +template +KOKKOS_INLINE_FUNCTION +Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type, + Impl::TaskExec< Kokkos::Experimental::ROCm > > +TeamThreadRange + ( Impl:: TaskExec< Kokkos::Experimental::ROCm > & thread, const iType1 & begin, const iType2 & end ) +{ + typedef typename std::common_type::type iType; + return Impl::TeamThreadRangeBoundariesStruct >(thread, begin, end); +} + +template +KOKKOS_INLINE_FUNCTION +Impl::ThreadVectorRangeBoundariesStruct > +ThreadVectorRange + ( Impl::TaskExec< Kokkos::Experimental::ROCm > & thread + , const iType & count ) +{ + return Impl::ThreadVectorRangeBoundariesStruct >(thread,count); +} + +/** \brief Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all threads of the the calling thread team. + * This functionality requires C++11 support. +*/ +template +KOKKOS_INLINE_FUNCTION +void parallel_for + ( const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries + , const Lambda& lambda + ) +{ + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { + lambda(i); + } +} + +// reduce across corresponding lanes between team members within workgroup +// assume stride*team_size == workgroup_size +template< typename ValueType > +KOKKOS_INLINE_FUNCTION +void strided_shfl_workgroup_reduction + (const ValueType& f(), + ValueType& val, + int team_size, + int stride) +{ + for (int lane_delta=(team_size*stride)>>1; lane_delta>=stride; lane_delta>>=1) { + f(val, Kokkos::shfl_down(val, lane_delta, team_size*stride)); + } +} + +template< typename ValueType, class JoinType > +KOKKOS_INLINE_FUNCTION +void strided_shfl_workgroup_reduction + (const JoinType& join, + ValueType& val, + int team_size, + int stride) +{ + for (int lane_delta=(team_size*stride)>>1; lane_delta>=stride; lane_delta>>=1) { + join(val, shfl_down(val, lane_delta, team_size*stride)); + } +} + +// multiple within-workgroup non-strided reductions +template< typename ValueType, class JoinType > +KOKKOS_INLINE_FUNCTION +void multi_shfl_workgroup_reduction + (const JoinType& join, + ValueType& val, + int vec_length) +{ + for (int lane_delta=vec_length>>1; lane_delta; lane_delta>>=1) { + join(val, shfl_down(val, lane_delta, vec_length)); + } +} + +// broadcast within workgroup +template< class ValueType > +KOKKOS_INLINE_FUNCTION +ValueType shfl_workgroup_broadcast + (ValueType& val, + int src_lane, + int width) +{ + return shfl(val, src_lane, width); +} + +// all-reduce across corresponding vector lanes between team members within workgroup +// assume vec_length*team_size == workgroup_size +// blockDim.x == vec_length == stride +// blockDim.y == team_size +// threadIdx.x == position in vec +// threadIdx.y == member number + +template +KOKKOS_INLINE_FUNCTION +void parallel_reduce + ( const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries + , const Lambda& lambda + , ValueType& initialized_result) +{ + int team_rank = loop_boundaries.thread.team_rank(); // member num within the team + ValueType result = initialized_result; + hc::tiled_index<3> idx = loop_boundaries.thread.idx(); + + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { + lambda(i, result); + } + initialized_result = result; + + strided_shfl_workgroup_reduction( + [&] (ValueType& val1, const ValueType& val2) { val1 += val2; }, + initialized_result, + loop_boundaries.thread.team_size(), + idx.tile_dim[0]); + initialized_result = shfl_workgroup_broadcast( initialized_result, idx.local[0], Impl::ROCmTraits::WavefrontSize ); + +} + +template< typename iType, class Lambda, typename ValueType, class JoinType > +KOKKOS_INLINE_FUNCTION +void parallel_reduce + (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, + const Lambda & lambda, + const JoinType & join, + ValueType& initialized_result) +{ + hc::tiled_index<3> idx = loop_boundaries.thread.idx(); + int team_rank = loop_boundaries.thread.team_rank(); // member num within the team + ValueType result = initialized_result; + + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { + lambda(i, result); + } + + strided_shfl_workgroup_reduction( + join, + initialized_result, + loop_boundaries.thread.team_size(), + idx.tile_dim[0]); + initialized_result = shfl_workgroup_broadcast( initialized_result, idx.local[0], Impl::ROCmTraits::WavefrontSize ); +} + +// placeholder for future function +template< typename iType, class Lambda, typename ValueType > +KOKKOS_INLINE_FUNCTION +void parallel_reduce + (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + const Lambda & lambda, + ValueType& initialized_result) +{ + ValueType result = initialized_result; + hc::tiled_index<3> idx = loop_boundaries.thread.idx(); + + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { + lambda(i,result); + } + + initialized_result = result; + + //initialized_result = multi_shfl_workgroup_reduction( + multi_shfl_workgroup_reduction( + [&] (ValueType& val1, const ValueType& val2) { val1 += val2; }, + initialized_result, + idx.tile_dim[0]); + initialized_result = shfl_workgroup_broadcast( initialized_result, 0, idx.tile_dim[0] ); +} + +// placeholder for future function +template< typename iType, class Lambda, typename ValueType, class JoinType > +KOKKOS_INLINE_FUNCTION +void parallel_reduce + (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + const Lambda & lambda, + const JoinType & join, + ValueType& initialized_result) +{ + hc::tiled_index<3> idx = loop_boundaries.thread.idx(); + ValueType result = initialized_result; + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { + lambda(i,result); + } + initialized_result = result; + + multi_shfl_workgroup_reduction(join, initialized_result, idx.tile_dim[0]); + initialized_result = shfl_workgroup_broadcast( initialized_result, 0, idx.tile_dim[0] ); +} + +template< typename ValueType, typename iType, class Lambda > +KOKKOS_INLINE_FUNCTION +void parallel_scan + (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, + const Lambda & lambda) +{ + hc::tiled_index<3> idx = loop_boundaries.thread.idx(); + ValueType accum = 0 ; + ValueType val, y, local_total; + + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { + val = 0; + lambda(i,val,false); + + // intra-idx.tile_dim[0] exclusive scan on 'val' + // accum = accumulated, sum in total for this iteration + + // INCLUSIVE scan + for( int offset = idx.tile_dim[0] ; offset < Impl::ROCmTraits::WavefrontSize ; offset <<= 1 ) { + y = shfl_up(val, offset, Impl::ROCmTraits::WavefrontSize); + if(idx.local[1]*idx.tile_dim[0] >= offset) { val += y; } + } + + // pass accum to all threads + local_total = shfl_workgroup_broadcast(val, + idx.local[0]+Impl::ROCmTraits::WavefrontSize-idx.tile_dim[0], + Impl::ROCmTraits::WavefrontSize); + + // make EXCLUSIVE scan by shifting values over one + val = shfl_up(val, idx.tile_dim[0], Impl::ROCmTraits::WavefrontSize); + if ( idx.local[1] == 0 ) { val = 0 ; } + + val += accum; + lambda(i,val,true); + accum += local_total; + } +} + +// placeholder for future function +template< typename iType, class Lambda, typename ValueType > +KOKKOS_INLINE_FUNCTION +void parallel_scan + (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + const Lambda & lambda) +{ + hc::tiled_index<3> idx = loop_boundaries.thread.idx(); + ValueType accum = 0 ; + ValueType val, y, local_total; + + for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { + val = 0; + lambda(i,val,false); + + // intra-idx.tile_dim[0] exclusive scan on 'val' + // accum = accumulated, sum in total for this iteration + + // INCLUSIVE scan + for( int offset = 1 ; offset < idx.tile_dim[0] ; offset <<= 1 ) { + y = shfl_up(val, offset, idx.tile_dim[0]); + if(idx.local[0] >= offset) { val += y; } + } + + // pass accum to all threads + local_total = shfl_workgroup_broadcast(val, idx.tile_dim[0]-1, + idx.tile_dim[0]); + + // make EXCLUSIVE scan by shifting values over one + val = shfl_up(val, 1, idx.tile_dim[0]); + if ( idx.local[0] == 0 ) { val = 0 ; } + + val += accum; + lambda(i,val,true); + accum += local_total; + } +} + + +} /* namespace Kokkos */ +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_ROCM_TASK_HPP */ + diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp new file mode 100644 index 0000000000..e1a89e3794 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp @@ -0,0 +1,518 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include +#include +#include +#include + +#if !defined( KOKKOS_ROCM_TILE_H ) +#define KOKKOS_ROCM_TILE_H + +// Macro to abstract out the enable_if craziness +#define KOKKOS_ROCM_REQUIRES(...) \ + bool KokkosROCmRequiresBool ## __LINE__ = true, typename std::enable_if::type = 0 + +// This number uniquely identifies the 1.5 release build. +#if __hcc_workweek__ > 17160 +#define ROCM15 1 +#endif + +namespace Kokkos { +namespace Impl { + +template + +#if defined(ROCM15) +using lds_t = T; +#else +// prior to 1.5, needed to decorate LDS addresses +using lds_t = __attribute__((address_space(3))) T; +#endif + +#define KOKKOS_ROCM_TILE_RESTRIC_CPU restrict(cpu, amp) + +// a set of routines to the replace the std::routines +// that will operate on address space 3 types + +#if defined(ROCM15) +// 1.5 can't use std::copy et al for LDS access, so we define our own +// set of routines +template +void rcopy(I first, I last, O out) [[hc]] +{ + while (first != last) *out++ = *first++; +} +template +void rfor_each(I first, I last, F f) [[hc]] +{ + for(;first!=last;++first) f(*first); +} + +template +void rtransform(I first, I last, O out, F f) [[hc]] +{ + while(first!=last) *out++ = f(*first++); +} +#endif + + +inline std::size_t get_max_tile_size() KOKKOS_ROCM_TILE_RESTRIC_CPU +{ + return hc::accelerator().get_max_tile_static_size() - 1024; +} + +inline std::size_t get_max_tile_thread() KOKKOS_ROCM_TILE_RESTRIC_CPU +{ + return 64; +} + +inline int next_pow_2(int x) restrict(cpu, amp) +{ + --x; + x |= x >> 1; + x |= x >> 2; + x |= x >> 4; + x |= x >> 8; + x |= x >> 16; + return x+1; +} + +template +inline std::size_t get_tile_size(std::size_t n = 1, + std::size_t team = 64, + std::size_t vector = 1) + KOKKOS_ROCM_TILE_RESTRIC_CPU +{ + const auto size = sizeof(T) * n; + const auto group_size = get_max_tile_size(); + if (size == 0 || size > group_size) return 0; + // Assume that thread size is a power of 2 + auto thread_size = std::min(team*vector,4*get_max_tile_thread()); + // ensure that we have enough tile static memory to keep + // threadsize * size elements for reductions + while(size > (group_size / thread_size) && thread_size > 2) +{ thread_size /= 2; +} + return thread_size; +} + +template +struct array_view +{ + T* x; + std::size_t n; + + array_view(T* xp, std::size_t np) [[hc]] [[cpu]] + : x(xp), n(np) + {} + + array_view(T* xp, T* yp) [[hc]] [[cpu]] + : x(xp), n(yp-xp) + {} + + T& operator[](std::size_t i) const [[hc]] [[cpu]] + { + return x[i]; + } + + std::size_t size() const [[hc]] [[cpu]] + { + return this->n; + } + + T* data() const [[hc]] [[cpu]] + { + return x; + } + + T* begin() const [[hc]] [[cpu]] + { + return x; + } + + T* end() const [[hc]] [[cpu]] + { + return x+this->size(); + } +}; + +template +struct rocm_char +{ using type=char; }; + +template +struct rocm_char +: std::add_const::type> +{}; +#if !defined(ROCM15) +// earlier compilers required explicit address space decorations +template +struct rocm_char<__attribute__((address_space(3))) T> +{ using type = __attribute__((address_space(3))) typename rocm_char::type; }; + +template +struct rocm_char +{ using type = const __attribute__((address_space(3))) typename rocm_char::type; }; +#endif + +template::type> +Char* rocm_byte_cast(T& x) restrict(cpu, amp) +{ + return reinterpret_cast(&x); +} + +template +void rocm_raw_assign(T& x, const U& y) restrict(cpu, amp) +{ + auto * src = rocm_byte_cast(y); + auto * dest = rocm_byte_cast(x); +#if defined (ROCM15) + rcopy(src, src+sizeof(T), dest); +#else + std::copy(src, src+sizeof(T), dest); +#endif +} + +template +void rocm_assign_impl(T& x, const U& y, std::true_type) restrict(cpu, amp) +{ + rocm_raw_assign(x, y); +} + +template +void rocm_assign_impl(T& x, const U& y, std::false_type) restrict(cpu, amp) +{ + x = y; +} + +// Workaround for assigning in and out of LDS memory +template +void rocm_assign(T& x, const U& y) restrict(cpu, amp) +{ + rocm_assign_impl(x, y, std::integral_constant()); +} + +// Compute the address space of tile +template +struct tile_type +{ +#if defined (ROCM15) + typedef T type; +#else + typedef __attribute__((address_space(3))) T type; +#endif +}; + +#if !defined (ROCM15) +template +void lds_for(__attribute__((address_space(3))) T& value, Body b) [[hc]] +{ + T state = value; + b(state); + value = state; +} +#endif + +template +void lds_for(T& value, Body b) [[hc]] +{ + b(value); +} + + +constexpr std::size_t get_max_tile_array_size() +{ + return 24; +} + +template +struct single_action +{ + template + void action_at(std::size_t i, Action a) [[hc]] + { + auto& value = static_cast(*this)[i]; +#if KOKKOS_ROCM_HAS_WORKAROUNDS + T state = value; + a(state); + value = state; +#else + a(value); +#endif + } + + template + void action_at(std::size_t i, std::size_t j, Action a) [[hc]] + { + static_cast(*this).action_at(i, [&](T& x) + { + static_cast(*this).action_at(j, [&](T& y) + { + a(x, y); + }); + }); + } +}; + +template +struct tile_buffer +: array_view::type>, single_action, T> +{ + typedef typename tile_type::type element_type; + typedef array_view base; + + using base::base; + + tile_buffer(element_type* xp, std::size_t np, std::size_t) [[hc]] [[cpu]] + : base(xp, np) + {} + + tile_buffer(T* xp, T* yp, std::size_t) [[hc]] [[cpu]] + : base(xp, yp) + {} +}; + +template +struct tile_buffer +{ + typedef typename tile_type::type element_type; + typedef typename tile_type::type tchar_type; + element_type* element_data; + std::size_t n, m; + + tile_buffer(element_type* xp, std::size_t np, std::size_t mp) [[hc]] [[cpu]] + : element_data(xp), n(np), m(mp) + {} + + tile_buffer(element_type* xp, element_type* yp, std::size_t mp) [[hc]] [[cpu]] + : element_data(xp), n(yp-xp), m(mp) + {} + + element_type* operator[](std::size_t i) const [[hc]] [[cpu]] + { + return element_data+i*m; + } + + template + typename Impl::enable_if< (sizeof(Q) <= 8) , void >::type + action_at(std::size_t i, Action a) [[hc]] + { + element_type* value = (*this)[i]; +#if defined (ROCM15) + a(value); +#else +#if KOKKOS_ROCM_HAS_WORKAROUNDS + if (m > get_max_tile_array_size()) return; + T state[get_max_tile_array_size()]; + // std::copy(value, value+m, state); + // Workaround for assigning from LDS memory + std::transform(value, value+m, state, [](element_type& x) + { + T result; + rocm_assign(result, x); + return result; + }); + a(state); + std::copy(state, state+m, value); +#endif +#endif + } + + template + typename Impl::enable_if< !(sizeof(Q) <= 8) , void >::type + action_at(std::size_t i, Action a) [[hc]] + { + element_type* value = (*this)[i]; +#if defined (ROCM15) + a(value); +#else +//#if KOKKOS_ROCM_HAS_WORKAROUNDS + if (m > get_max_tile_array_size()) return; + T state[get_max_tile_array_size()]; + // std::copy(value, value+m, state); + // Workaround for assigning from LDS memory + std::transform(value, value+m, state, [](element_type& x) + { + T result; + rocm_assign(result, x); + return result; + }); + a(state); + // this workaround required when T is greater than 8 bytes + tile_static char tv[64*sizeof(T)]; + size_t sT = sizeof(T); + for (int j = 0; j + void action_at(std::size_t i, std::size_t j, Action a) [[hc]] + { + this->action_at(i, [&](T* x) + { + this->action_at(j, [&](T* y) + { + a(x, y); + }); + }); + } + + std::size_t size() const [[hc]] [[cpu]] + { + return this->n; + } + + element_type* data() const [[hc]] [[cpu]] + { + return element_data; + } +}; + +// Zero initialize LDS memory +struct zero_init_f +{ + template +#if defined (ROCM15) + void operator()(T& x, std::size_t=1) const [[hc]] + { + auto * start = reinterpret_cast(&x); + for(int i=0; i(&x); + std::fill(start, start+sizeof(T), 0); + rocm_raw_assign(x, T()); + } +#endif + + template +#if defined (ROCM15) + void operator()(T* x, std::size_t size) const [[hc]] + { + rfor_each(x, x+size, *this); + } +#else + void operator()(__attribute__((address_space(3))) T* x, std::size_t size) const [[hc]] + { + std::for_each(x, x+size, *this); + } +#endif +}; + +static constexpr zero_init_f zero_init = {}; + +struct tile_desc +{ + // Number of work items, or size of extent + std::size_t elements; + // number of threads in team + std::size_t team_size; + // vector length of team + std::size_t vector_length; + // Size of tile + std::size_t tile_size; + // Size of array + std::size_t array_size; + // Number of tiles + std::size_t num_tiles; + // Per team reserved LDS memory, used for reduction + std::size_t reduce_size; + // Per team shared memory in LDS, this in addition to reduce shared mem + std::size_t shared_size; + std::size_t size; +}; + +template +tile_desc get_tile_desc(std::size_t size, + std::size_t array_size=1, + std::size_t team_size=64, + std::size_t vector_size=1, + std::size_t shared_size=0) +{ + tile_desc result; + result.elements = size; + result.array_size = array_size; + result.vector_length = vector_size; + result.team_size = team_size; + result.tile_size = get_tile_size(array_size,team_size,vector_size); + result.num_tiles = std::ceil(1.0 * size / result.tile_size); + result.reduce_size = result.tile_size * sizeof(T) * array_size; + result.shared_size = shared_size; + result.size = result.tile_size * result.num_tiles; + + return result; +} + +template::type> +hc::completion_future tile_for(tile_desc td, F f) +{ + assert(td.array_size <= get_max_tile_array_size() && "Exceed max array size"); + assert(((td.size % td.tile_size) == 0) && "Tile size must be divisible by extent"); + auto grid = hc::extent<1>(td.size).tile_with_dynamic( + td.tile_size, td.reduce_size + td.shared_size); + // grid.set_dynamic_group_segment_size(td.reduce_size + td.shared_size); + return parallel_for_each(grid, [=](hc::tiled_index<1> t_idx) [[hc]] + { +#if defined (ROCM15) + typedef T group_t; +#else + typedef __attribute__((address_space(3))) T group_t; +#endif + group_t * buffer = (group_t *)hc::get_dynamic_group_segment_base_pointer(); + tile_buffer tb(buffer, td.tile_size, td.array_size); + zero_init(tb[t_idx.local[0]], td.array_size); + f(t_idx, tb); + }); +} + +}} + +#endif diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp new file mode 100644 index 0000000000..ac166f9ad8 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp @@ -0,0 +1,346 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ +#ifndef KOKKOS_ROCM_VECTORIZATION_HPP +#define KOKKOS_ROCM_VECTORIZATION_HPP + +#include + +/* only compile this file if ROCM is enabled for Kokkos */ +#ifdef KOKKOS_ENABLE_ROCM + +#include + +namespace Kokkos { +using namespace hc; + +// Shuffle only makes sense on >= Fiji GPUs; it doesn't work on CPUs +// or other GPUs. We provide a generic definition (which is trivial +// and doesn't do what it claims to do) because we don't actually use +// this function unless we are on a suitable GPU, with a suitable +// Scalar type. (For example, in the mat-vec, the "ThreadsPerRow" +// internal parameter depends both on the ExecutionSpace and the Scalar type, +// and it controls whether shfl_down() gets called.) +namespace Impl { + + template< typename Scalar > + struct shfl_union { + enum {n = sizeof(Scalar)/4}; + float fval[n]; + KOKKOS_INLINE_FUNCTION + Scalar value() { + return *(Scalar*) fval; + } + KOKKOS_INLINE_FUNCTION + void operator= (Scalar& value_) { + float* const val_ptr = (float*) &value_; + for(int i=0; i + KOKKOS_INLINE_FUNCTION + Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type& width + ) { + Scalar tmp1 = val; + float tmp = *reinterpret_cast(&tmp1); + tmp = __shfl(tmp,srcLane,width); + return *reinterpret_cast(&tmp); + } + + KOKKOS_INLINE_FUNCTION + double shfl(const double &val, const int& srcLane, const int& width) { + int lo = __double2loint(val); + int hi = __double2hiint(val); + lo = __shfl(lo,srcLane,width); + hi = __shfl(hi,srcLane,width); + return __hiloint2double(hi,lo); + } + + template + KOKKOS_INLINE_FUNCTION + Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) == 8) ,int>::type& width) { + int lo = __double2loint(*reinterpret_cast(&val)); + int hi = __double2hiint(*reinterpret_cast(&val)); + lo = __shfl(lo,srcLane,width); + hi = __shfl(hi,srcLane,width); + const double tmp = __hiloint2double(hi,lo); + return *(reinterpret_cast(&tmp)); + } + + template + KOKKOS_INLINE_FUNCTION + Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) > 8) ,int>::type& width) { + Impl::shfl_union s_val; + Impl::shfl_union r_val; + s_val = val; + + for(int i = 0; i + KOKKOS_INLINE_FUNCTION + Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type & width) { + Scalar tmp1 = val; + float tmp = *reinterpret_cast(&tmp1); + tmp = __shfl_down(tmp,delta,width); + return *reinterpret_cast(&tmp); + } + + KOKKOS_INLINE_FUNCTION + long shfl_down(const long &val, const int& delta, const int& width) { + int lo = __long2loint(val); + int hi = __long2hiint(val); + lo = __shfl_down(lo,delta,width); + hi = __shfl_down(hi,delta,width); + return __hiloint2long(hi,lo); + } + + KOKKOS_INLINE_FUNCTION + double shfl_down(const double &val, const int& delta, const int& width) { + int lo = __double2loint(val); + int hi = __double2hiint(val); + lo = __shfl_down(lo,delta,width); + hi = __shfl_down(hi,delta,width); + return __hiloint2double(hi,lo); + } + + template + KOKKOS_INLINE_FUNCTION + Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 8) , int >::type & width) { + int lo = __double2loint(*reinterpret_cast(&val)); + int hi = __double2hiint(*reinterpret_cast(&val)); + lo = __shfl_down(lo,delta,width); + hi = __shfl_down(hi,delta,width); + const double tmp = __hiloint2double(hi,lo); + return *(reinterpret_cast(&tmp)); + } + + template + KOKKOS_INLINE_FUNCTION + Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) > 8) , int >::type & width) { + Impl::shfl_union s_val; + Impl::shfl_union r_val; + s_val = val; + + for(int i = 0; i + KOKKOS_INLINE_FUNCTION + Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type & width) { + Scalar tmp1 = val; + float tmp = *reinterpret_cast(&tmp1); + tmp = __shfl_up(tmp,delta,width); + return *reinterpret_cast(&tmp); + } + + KOKKOS_INLINE_FUNCTION + double shfl_up(const double &val, const int& delta, const int& width ) { + int lo = __double2loint(val); + int hi = __double2hiint(val); + lo = __shfl_up(lo,delta,width); + hi = __shfl_up(hi,delta,width); + return __hiloint2double(hi,lo); + } + + template + KOKKOS_INLINE_FUNCTION + Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 8) , int >::type & width) { + int lo = __double2loint(*reinterpret_cast(&val)); + int hi = __double2hiint(*reinterpret_cast(&val)); + lo = __shfl_up(lo,delta,width); + hi = __shfl_up(hi,delta,width); + const double tmp = __hiloint2double(hi,lo); + return *(reinterpret_cast(&tmp)); + } + + template + KOKKOS_INLINE_FUNCTION + Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) > 8) , int >::type & width) { + Impl::shfl_union s_val; + Impl::shfl_union r_val; + s_val = val; + + for(int i = 0; i + inline + Scalar shfl(const Scalar &val, const int& srcLane, const int& width) { + if(width > 1) Kokkos::abort("Error: calling shfl from a device with CC<8.0."); + return val; + } + + template + inline + Scalar shfl_down(const Scalar &val, const int& delta, const int& width) { + if(width > 1) Kokkos::abort("Error: calling shfl_down from a device with CC<8.0."); + return val; + } + + template + inline + Scalar shfl_up(const Scalar &val, const int& delta, const int& width) { + if(width > 1) Kokkos::abort("Error: calling shfl_down from a device with CC<8.0."); + return val; + } +#endif + + + +} + +#endif // KOKKOS_ENABLE_ROCM +#endif diff --git a/lib/kokkos/core/src/ROCm/hc_math_std.hpp b/lib/kokkos/core/src/ROCm/hc_math_std.hpp new file mode 100644 index 0000000000..56c2e634e4 --- /dev/null +++ b/lib/kokkos/core/src/ROCm/hc_math_std.hpp @@ -0,0 +1,367 @@ +#pragma once + +#include "hc.hpp" +#include + +// Math functions with integer overloads will be converted to +// this floating point type. +#define HC_IMPLICIT_FLOAT_CONV double + +#ifdef __KALMAR_ACCELERATOR__ + +#define HC_MATH_WRAPPER_1(function, arg1) \ +template \ +inline T function(T arg1) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(arg1); \ +} + +#define KALMAR_MATH_WRAPPER_1(function, arg1) HC_MATH_WRAPPER_1(function, arg1) + +#define HC_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) \ +template \ +inline \ +typename std::enable_if::value,HC_IMPLICIT_FLOAT_CONV>::type \ + function(T arg1) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(static_cast(arg1)); \ +} \ +template \ +inline \ +typename std::enable_if::value,T>::type \ + function(T arg1) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(arg1); \ +} + +#define KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) HC_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) + +#define HC_MATH_WRAPPER_2(function, arg1, arg2) \ +template \ +inline T function(T arg1, T arg2) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(arg1, arg2); \ +} + +#define HC_MATH_ALIAS_2(alias, function, arg1, arg2) \ +template \ +inline T alias(T arg1, T arg2) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(arg1, arg2); \ +} + +#define HC_MATH_WRAPPER_3(function, arg1, arg2, arg3) \ +template \ +inline T function(T arg1, T arg2, T arg3) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(arg1, arg2, arg3); \ +} + +#define HC_MATH_WRAPPER_TQ(function, arg1) \ +template \ +inline T function(Q arg1) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(arg1); \ +} + +#define HC_MATH_WRAPPER_FP_OVERLOAD_TQ(function, T, arg1) \ +template \ +inline \ +typename std::enable_if::value,T>::type \ +function(Q arg1) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(static_cast(arg1)); \ +}\ +template \ +inline \ +typename std::enable_if::value,T>::type \ +function(Q arg1) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(arg1); \ +} + +#define HC_MATH_WRAPPER_TTQ(function, arg1, arg2) \ +template \ +inline T function(T arg1, Q arg2) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(arg1, arg2); \ +} + +#define HC_MATH_WRAPPER_FP_OVERLOAD_TTQ(function, arg1, arg2) \ +template \ +inline \ +typename std::enable_if::value||std::is_integral::value,HC_IMPLICIT_FLOAT_CONV>::type \ +function(T arg1, Q arg2) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(static_cast(arg1),static_cast(arg2)); \ +}\ +template \ +inline \ +typename std::enable_if::value&&std::is_floating_point::value,T>::type \ +function(T arg1, Q arg2) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(arg1,arg2); \ +} + +#define HC_MATH_WRAPPER_TTTQ(function, arg1, arg2, arg3) \ +template \ +inline T function(T arg1, T arg2, Q arg3) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(arg1, arg2, arg3); \ +} + +#define HC_MATH_WRAPPER_VTQQ(function, arg1, arg2, arg3) \ +template \ +inline void function(T arg1, Q arg2, Q arg3) __attribute__((hc,cpu)) { \ + hc::precise_math::function(arg1, arg2, arg3); \ +} + +#else + +#define HC_MATH_WRAPPER_1(function, arg1) \ +template \ +inline T function(T arg1) __attribute__((hc,cpu)) { \ + return std::function(arg1); \ +} + +#define KALMAR_MATH_WRAPPER_1(function, arg1) \ +template \ +inline T function(T arg1) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(arg1); \ +} + +#define HC_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) \ +template \ +inline \ +typename std::enable_if::value,HC_IMPLICIT_FLOAT_CONV>::type \ + function(T arg1) __attribute__((hc,cpu)) { \ + return ::function(static_cast(arg1)); \ +} \ +template \ +inline \ +typename std::enable_if::value,T>::type \ + function(T arg1) __attribute__((hc,cpu)) { \ + return std::function(arg1); \ +} + +#define KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) \ +template \ +inline \ +typename std::enable_if::value,HC_IMPLICIT_FLOAT_CONV>::type \ + function(T arg1) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(static_cast(arg1)); \ +} \ +template \ +inline \ +typename std::enable_if::value,T>::type \ + function(T arg1) __attribute__((hc,cpu)) { \ + return hc::precise_math::function(arg1); \ +} + +#define HC_MATH_WRAPPER_2(function, arg1, arg2) \ +template \ +inline T function(T arg1, T arg2) __attribute__((hc,cpu)) { \ + return std::function(arg1, arg2); \ +} + +#define HC_MATH_ALIAS_2(alias, function, arg1, arg2) \ +template \ +inline T alias(T arg1, T arg2) __attribute__((hc,cpu)) { \ + return std::function(arg1, arg2); \ +} + +#define HC_MATH_WRAPPER_3(function, arg1, arg2, arg3) \ +template \ +inline T function(T arg1, T arg2, T arg3) __attribute__((hc,cpu)) { \ + return std::function(arg1, arg2, arg3); \ +} + +#define HC_MATH_WRAPPER_TQ(function, arg1) \ +template \ +inline T function(Q arg1) __attribute__((hc,cpu)) { \ + return std::function(arg1); \ +} + +#define HC_MATH_WRAPPER_FP_OVERLOAD_TQ(function, T, arg1) \ +template \ +inline \ +typename std::enable_if::value,T>::type \ +function(Q arg1) __attribute__((hc)) { \ + return std::function(static_cast(arg1)); \ +}\ +template \ +inline \ +typename std::enable_if::value,T>::type \ +function(Q arg1) __attribute__((hc)) { \ + return std::function(arg1); \ +} + +#define HC_MATH_WRAPPER_TTQ(function, arg1, arg2) \ +template \ +inline T function(T arg1, Q arg2) __attribute__((hc,cpu)) { \ + return std::function(arg1, arg2); \ +} + +#define HC_MATH_WRAPPER_FP_OVERLOAD_TTQ(function, arg1, arg2) \ +template \ +inline \ +typename std::enable_if::value||std::is_integral::value,HC_IMPLICIT_FLOAT_CONV>::type \ +function(T arg1, Q arg2) __attribute__((hc,cpu)) { \ + return std::function(static_cast(arg1),static_cast(arg2)); \ +}\ +template \ +inline \ +typename std::enable_if::value&&std::is_floating_point::value,T>::type \ +function(T arg1, Q arg2) __attribute__((hc,cpu)) { \ + return std::function(arg1,arg2); \ +} + +#define HC_MATH_WRAPPER_TTTQ(function, arg1, arg2, arg3) \ +template \ +inline T function(T arg1, T arg2, Q arg3) __attribute__((hc,cpu)) { \ + return std::function(arg1, arg2, arg3); \ +} + +#define HC_MATH_WRAPPER_VTQQ(function, arg1, arg2, arg3) \ +template \ +inline void function(T arg1, Q arg2, Q arg3) __attribute__((hc,cpu)) { \ + std::function(arg1, arg2, arg3); \ +} + +#endif + + +// override global math functions +namespace std { + +// following math functions are NOT available because they don't have a GPU implementation +// +// erfinv +// erfcinv +// fpclassify +// +// following math functions are NOT available because they don't have a CPU implementation +// +// cospif +// cospi +// rsqrtf +// rsqrt +// sinpif +// sinpi +// tanpi +// + +HC_MATH_WRAPPER_TQ(ilogbf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_TQ(ilogb, int, x) +HC_MATH_WRAPPER_FP_OVERLOAD_TQ(isfinite, bool, x) +HC_MATH_WRAPPER_FP_OVERLOAD_TQ(isinf, bool, x) +HC_MATH_WRAPPER_FP_OVERLOAD_TQ(isnan, bool, x) +HC_MATH_WRAPPER_FP_OVERLOAD_TQ(isnormal, bool, x) +HC_MATH_WRAPPER_TQ(nanf, tagp) +HC_MATH_WRAPPER_TQ(nan, tagp) +//HC_MATH_WRAPPER_TQ(signbitf, x) +HC_MATH_WRAPPER_TQ(signbit, x) +HC_MATH_WRAPPER_TTQ(frexpf, x, exp) +HC_MATH_WRAPPER_TTQ(frexp, x, exp) +HC_MATH_WRAPPER_TTQ(ldexpf, x, exp) +HC_MATH_WRAPPER_TTQ(ldexp, x, exp) +HC_MATH_WRAPPER_TTQ(lgammaf, x, exp) +HC_MATH_WRAPPER_TTQ(lgamma, x, exp) +HC_MATH_WRAPPER_TTQ(modff, x, exp) +HC_MATH_WRAPPER_TTQ(modf, x, exp) +HC_MATH_WRAPPER_TTQ(scalbnf, x, exp) +HC_MATH_WRAPPER_TTQ(scalbn, x, exp) +HC_MATH_WRAPPER_TTTQ(remquof, x, y, quo) +HC_MATH_WRAPPER_TTTQ(remquo, x, y, quo) +HC_MATH_WRAPPER_VTQQ(sincosf, x, s, c) +HC_MATH_WRAPPER_VTQQ(sincos, x, s, c) + +HC_MATH_WRAPPER_1(acosf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(acos, x) +HC_MATH_WRAPPER_1(acoshf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(acosh, x) +HC_MATH_WRAPPER_1(asinf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(asin, x) +HC_MATH_WRAPPER_1(asinhf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(asinh, x) +HC_MATH_WRAPPER_1(atanf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(atan, x) +HC_MATH_WRAPPER_1(atanhf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(atanh, x) +HC_MATH_WRAPPER_2(atan2f, x, y) +HC_MATH_WRAPPER_2(atan2, x, y) +HC_MATH_WRAPPER_1(cbrtf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(cbrt, x) +HC_MATH_WRAPPER_1(ceilf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(ceil, x) +HC_MATH_WRAPPER_2(copysignf, x, y) +HC_MATH_WRAPPER_2(copysign, x, y) +HC_MATH_WRAPPER_1(cosf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(cos, x) +HC_MATH_WRAPPER_1(coshf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(cosh, x) +KALMAR_MATH_WRAPPER_1(cospif, x) +KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(cospi, x) +HC_MATH_WRAPPER_1(erff, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(erf, x) +HC_MATH_WRAPPER_1(erfcf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(erfc, x) +HC_MATH_WRAPPER_1(expf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(exp, x) +HC_MATH_WRAPPER_1(exp2f, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(exp2, x) +HC_MATH_WRAPPER_1(exp10f, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(exp10, x) +HC_MATH_WRAPPER_1(expm1f, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(expm1, x) +HC_MATH_WRAPPER_1(fabsf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(fabs, x) +HC_MATH_WRAPPER_2(fdimf, x, y) +HC_MATH_WRAPPER_2(fdim, x, y) +HC_MATH_WRAPPER_1(floorf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(floor, x) +HC_MATH_WRAPPER_3(fmaf, x, y, z) +HC_MATH_WRAPPER_3(fma, x, y, z) +HC_MATH_WRAPPER_2(fmaxf, x, y) +HC_MATH_WRAPPER_2(fmax, x, y) +HC_MATH_WRAPPER_2(fminf, x, y) +HC_MATH_WRAPPER_2(fmin, x, y) +HC_MATH_WRAPPER_2(fmodf, x, y) +HC_MATH_WRAPPER_2(fmod, x, y) +HC_MATH_WRAPPER_2(hypotf, x, y) +HC_MATH_WRAPPER_2(hypot, x, y) +HC_MATH_WRAPPER_1(logf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(log, x) +HC_MATH_WRAPPER_1(log10f, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(log10, x) +HC_MATH_WRAPPER_1(log2f, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(log2, x) +HC_MATH_WRAPPER_1(log1pf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(log1p, x) +HC_MATH_WRAPPER_1(logbf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(logb, x) +HC_MATH_WRAPPER_1(nearbyintf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(nearbyint, x) +HC_MATH_WRAPPER_2(nextafterf, x, y) +HC_MATH_WRAPPER_2(nextafter, x, y) +HC_MATH_WRAPPER_2(powf, x, y) +HC_MATH_WRAPPER_FP_OVERLOAD_TTQ(pow,x,y) +//HC_MATH_WRAPPER_1(rcbrtf, x) +//HC_MATH_WRAPPER_1(rcbrt, x) +HC_MATH_WRAPPER_2(remainderf, x, y) +HC_MATH_WRAPPER_2(remainder, x, y) +HC_MATH_WRAPPER_1(roundf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(round, x) +KALMAR_MATH_WRAPPER_1(rsqrtf, x) +KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(rsqrt, x) +HC_MATH_WRAPPER_2(scalbf, x, exp) +HC_MATH_WRAPPER_2(scalb, x, exp) +HC_MATH_WRAPPER_1(sinf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(sin, x) +HC_MATH_WRAPPER_1(sinhf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(sinh, x) +KALMAR_MATH_WRAPPER_1(sinpif, x) +KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(sinpi, x) +HC_MATH_WRAPPER_1(sqrtf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(sqrt, x) +HC_MATH_WRAPPER_1(tgammaf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(tgamma, x) +HC_MATH_WRAPPER_1(tanf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(tan, x) +HC_MATH_WRAPPER_1(tanhf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(tanh, x) +HC_MATH_WRAPPER_1(truncf, x) +HC_MATH_WRAPPER_FP_OVERLOAD_1(trunc, x) + +//HC_MATH_ALIAS_2(min, fmin, x, y) +//HC_MATH_ALIAS_2(max, fmax, x, y) + +} // namespace + diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp index 5b894b037b..49fca9c855 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp @@ -125,6 +125,7 @@ T atomic_compare_exchange( volatile T * const dest , const T & compare , //---------------------------------------------------------------------------- // GCC native CAS supports int, long, unsigned int, unsigned long. // Intel native CAS support int and long with the same interface as GCC. +#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS) @@ -280,6 +281,7 @@ T atomic_compare_exchange( volatile T * const dest, const T compare, const T val #endif #endif +#endif // !defined ROCM_ATOMICS template KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp index 084c55efed..2af1737c31 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp @@ -158,6 +158,7 @@ T atomic_fetch_add( volatile T * const dest , #endif #endif //---------------------------------------------------------------------------- +#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS) @@ -355,6 +356,7 @@ T atomic_fetch_add( volatile T * const dest , const T val ) #endif #endif +#endif // !defined ROCM_ATOMICS //---------------------------------------------------------------------------- // Simpler version of atomic_fetch_add without the fetch diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp index 038cc13e9a..b7c14052eb 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp @@ -135,6 +135,7 @@ T atomic_fetch_sub( volatile T * const dest , #endif #endif //---------------------------------------------------------------------------- +#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS) @@ -263,6 +264,8 @@ T atomic_fetch_sub( volatile T * const dest , const T val ) #endif #endif +#endif // !defined ROCM_ATOMICS + // Simpler version of atomic_fetch_sub without the fetch template KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp index 65578156d5..f47ba1a98a 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp @@ -238,7 +238,7 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest , *dest = Oper::apply(return_val, val); Impl::unlock_address_host_space( (void*) dest ); return return_val; -#else +#elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA) // This is a way to (hopefully) avoid dead lock in a warp T return_val; int done = 0; @@ -277,7 +277,7 @@ T atomic_oper_fetch( const Oper& op, volatile T * const dest , *dest = return_val; Impl::unlock_address_host_space( (void*) dest ); return return_val; -#else +#elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA) T return_val; // This is a way to (hopefully) avoid dead lock in a warp int done = 0; diff --git a/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp b/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp index df16b3738b..3d3029535e 100644 --- a/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp @@ -62,6 +62,8 @@ int bit_first_zero( unsigned i ) noexcept #if defined( __CUDA_ARCH__ ) return full != i ? __ffs( ~i ) - 1 : -1 ; +#elif defined( __HCC_ACCELERATOR__ ) + return full != i ? (int)hc::__firstbit_u32_u32(~i) : -1 ; #elif defined( KOKKOS_COMPILER_INTEL ) return full != i ? _bit_scan_forward( ~i ) : -1 ; #elif defined( KOKKOS_COMPILER_IBM ) @@ -82,6 +84,8 @@ int bit_scan_forward( unsigned i ) { #if defined( __CUDA_ARCH__ ) return __ffs(i) - 1; +#elif defined( __HCC_ACCELERATOR__ ) + return (int)hc::__firstbit_u32_u32(i); #elif defined( KOKKOS_COMPILER_INTEL ) return _bit_scan_forward(i); #elif defined( KOKKOS_COMPILER_IBM ) @@ -106,6 +110,8 @@ int bit_scan_reverse( unsigned i ) enum { shift = static_cast( sizeof(unsigned) * CHAR_BIT - 1 ) }; #if defined( __CUDA_ARCH__ ) return shift - __clz(i); +#elif defined( __HCC_ACCELERATOR__ ) + return (int)hc::__firstbit_u32_u32(i); #elif defined( KOKKOS_COMPILER_INTEL ) return _bit_scan_reverse(i); #elif defined( KOKKOS_COMPILER_IBM ) @@ -130,6 +136,8 @@ int bit_count( unsigned i ) { #if defined( __CUDA_ARCH__ ) return __popc(i); +#elif defined( __HCC_ACCELERATOR__ ) + return (int)hc::__popcount_u32_b32(i); #elif defined ( __INTEL_COMPILER ) return _popcnt32(i); #elif defined( KOKKOS_COMPILER_IBM ) diff --git a/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp b/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp index 92111c3c59..c59c59d497 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp @@ -72,6 +72,10 @@ uint64_t clock_tic(void) noexcept return clock64(); +#elif defined(__HCC_ACCELERATOR__) + // Get clock register + return hc::__clock_u64(); + #elif defined( __i386__ ) || defined( __x86_64 ) // Return value of 64-bit hi-res clock register. diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp index f52cc469ac..ab6cffc7c3 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp @@ -80,7 +80,7 @@ setenv("MEMKIND_HBW_NODES", "1", 0); const int num_threads = args.num_threads; const int use_numa = args.num_numa; #endif // defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS ) -#if defined( KOKKOS_ENABLE_CUDA ) +#if defined( KOKKOS_ENABLE_CUDA ) || defined( KOKKOS_ENABLE_ROCM ) const int use_gpu = args.device_id; #endif // defined( KOKKOS_ENABLE_CUDA ) @@ -162,6 +162,18 @@ setenv("MEMKIND_HBW_NODES", "1", 0); } #endif +#if defined( KOKKOS_ENABLE_ROCM ) + if( std::is_same< Kokkos::Experimental::ROCm , Kokkos::DefaultExecutionSpace >::value || 0 < use_gpu ) { + if (use_gpu > -1) { + Kokkos::Experimental::ROCm::initialize( Kokkos::Experimental::ROCm::SelectDevice( use_gpu ) ); + } + else { + Kokkos::Experimental::ROCm::initialize(); + } + std::cout << "Kokkos::initialize() fyi: ROCm enabled and initialized" << std::endl ; + } +#endif + #if defined(KOKKOS_ENABLE_PROFILING) Kokkos::Profiling::initialize(); #endif @@ -181,6 +193,13 @@ void finalize_internal( const bool all_spaces = false ) } #endif +#if defined( KOKKOS_ENABLE_ROCM ) + if( std::is_same< Kokkos::Experimental::ROCm , Kokkos::DefaultExecutionSpace >::value || all_spaces ) { + if(Kokkos::Experimental::ROCm::is_initialized()) + Kokkos::Experimental::ROCm::finalize(); + } +#endif + #if defined( KOKKOS_ENABLE_OPENMPTARGET ) if( std::is_same< Kokkos::Experimental::OpenMPTarget , Kokkos::DefaultExecutionSpace >::value || all_spaces ) { if(Kokkos::Experimental::OpenMPTarget::is_initialized()) @@ -225,6 +244,12 @@ void fence_internal() } #endif +#if defined( KOKKOS_ENABLE_ROCM ) + if( std::is_same< Kokkos::Experimental::ROCm , Kokkos::DefaultExecutionSpace >::value ) { + Kokkos::Experimental::ROCm::fence(); + } +#endif + #if defined( KOKKOS_ENABLE_OPENMP ) if( std::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value || std::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ) { diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.hpp b/lib/kokkos/core/src/impl/Kokkos_Error.hpp index 4bc2637c57..b4390f14a1 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Error.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Error.hpp @@ -75,7 +75,7 @@ void abort( const char * const message ) { #ifdef __CUDA_ARCH__ Kokkos::Impl::cuda_abort(message); #else - #ifndef KOKKOS_ENABLE_OPENMPTARGET + #if !defined(KOKKOS_ENABLE_OPENMPTARGET) && !defined(__HCC_ACCELERATOR__) Kokkos::Impl::host_abort(message); #endif #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp index d2446bde09..047b262422 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp @@ -275,7 +275,9 @@ int HostThreadTeamData::rendezvous( int64_t * const buffer for ( int i = 0 ; i < end ; ++i ) { ((int8_t*) & value )[i] = int8_t( step ); } - + // Do not REMOVE this store fence!!! + // Makes stuff hang on GCC with more than 8 threads + store_fence(); spinwait_until_equal( buffer[ (rank << shift_mem_cycle) + sync_offset ] , value ); } diff --git a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp index 7a887a9e29..eedf3d559e 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp @@ -53,6 +53,8 @@ void memory_fence() { #if defined( __CUDA_ARCH__ ) __threadfence(); +#elif defined( KOKKOS_ENABLE_ROCM_ATOMICS ) + amp_barrier(CLK_LOCAL_MEM_FENCE | CLK_GLOBAL_MEM_FENCE); #elif defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) asm volatile ( "mfence" ::: "memory" diff --git a/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp b/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp index 15ce6964a0..a408199088 100644 --- a/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp @@ -140,12 +140,6 @@ #endif #endif -#ifdef KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA -#ifndef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA -#define KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA -#endif -#endif - #ifdef KOKKOS_HAVE_CXX1Z #ifndef KOKKOS_ENABLE_CXX1Z #define KOKKOS_ENABLE_CXX1Z KOKKOS_HAVE_CXX1Z diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp index 1974f7e1ca..0cce45b2e7 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp @@ -456,10 +456,11 @@ void TaskQueue< ExecSpace >::schedule_aggregate // task->m_next == member of linked list (queue) #if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING - printf( "schedule_aggregate( 0x%lx { 0x%lx 0x%lx %d %d %d }\n" + printf( "schedule_aggregate( 0x%lx { 0x%lx 0x%lx %d %d %d %d }\n" , uintptr_t(task) , uintptr_t(task->m_wait) , uintptr_t(task->m_next) + , task->m_dep_count , task->m_task_type , task->m_priority , task->m_ref_count ); @@ -597,7 +598,6 @@ void TaskQueue< ExecSpace >::complete , task->m_task_type , task->m_priority , task->m_ref_count ); - fflush( stdout ); #endif task_root_type volatile & t = *task ; diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp index d346f9e639..b2adcc9f06 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp @@ -1015,8 +1015,13 @@ struct ViewOffset< Dimension , Kokkos::LayoutLeft constexpr ViewOffset( const ViewOffset< DimRHS , Kokkos::LayoutRight , void > & rhs ) : m_dim( rhs.m_dim.N0, 0, 0, 0, 0, 0, 0, 0 ) { - static_assert( DimRHS::rank == 1 && dimension_type::rank == 1 && dimension_type::rank_dynamic == 1 - , "ViewOffset LayoutLeft and LayoutRight are only compatible when rank == 1" ); + static_assert( + ( DimRHS::rank == 0 && + dimension_type::rank == 0 ) || + ( DimRHS::rank == 1 && + dimension_type::rank == 1 && + dimension_type::rank_dynamic == 1 ) + , "ViewOffset LayoutLeft and LayoutRight are only compatible when rank <= 1" ); } template< class DimRHS > @@ -1024,8 +1029,13 @@ struct ViewOffset< Dimension , Kokkos::LayoutLeft ViewOffset( const ViewOffset< DimRHS , Kokkos::LayoutStride , void > & rhs ) : m_dim( rhs.m_dim.N0, 0, 0, 0, 0, 0, 0, 0 ) { - static_assert( DimRHS::rank == 1 && dimension_type::rank == 1 && dimension_type::rank_dynamic == 1 - , "ViewOffset LayoutLeft and LayoutStride are only compatible when rank == 1" ); + static_assert( + ( DimRHS::rank == 0 && + dimension_type::rank == 0 ) || + ( DimRHS::rank == 1 && + dimension_type::rank == 1 && + dimension_type::rank_dynamic == 1 ) + , "ViewOffset LayoutLeft and LayoutStride are only compatible when rank <= 1" ); if ( rhs.m_stride.S0 != 1 ) { Kokkos::abort("Kokkos::Impl::ViewOffset assignment of LayoutLeft from LayoutStride requires stride == 1" ); } @@ -1493,8 +1503,13 @@ struct ViewOffset< Dimension , Kokkos::LayoutRight constexpr ViewOffset( const ViewOffset< DimRHS , Kokkos::LayoutLeft , void > & rhs ) : m_dim( rhs.m_dim.N0, 0, 0, 0, 0, 0, 0, 0 ) { - static_assert( DimRHS::rank == 1 && dimension_type::rank == 1 && dimension_type::rank_dynamic == 1 - , "ViewOffset LayoutRight and LayoutLeft are only compatible when rank == 1" ); + static_assert( + ( DimRHS::rank == 0 && + dimension_type::rank == 0 ) || + ( DimRHS::rank == 1 && + dimension_type::rank == 1 && + dimension_type::rank_dynamic == 1 ) + , "ViewOffset LayoutRight and LayoutLeft are only compatible when rank <= 1" ); } template< class DimRHS > @@ -1502,8 +1517,13 @@ struct ViewOffset< Dimension , Kokkos::LayoutRight ViewOffset( const ViewOffset< DimRHS , Kokkos::LayoutStride , void > & rhs ) : m_dim( rhs.m_dim.N0, 0, 0, 0, 0, 0, 0, 0 ) { - static_assert( DimRHS::rank == 1 && dimension_type::rank == 1 && dimension_type::rank_dynamic == 1 - , "ViewOffset LayoutLeft/Right and LayoutStride are only compatible when rank == 1" ); + static_assert( + ( DimRHS::rank == 0 && + dimension_type::rank == 0 ) || + ( DimRHS::rank == 1 && + dimension_type::rank == 1 && + dimension_type::rank_dynamic == 1 ) + , "ViewOffset LayoutRight and LayoutString are only compatible when rank <= 1" ); if ( rhs.m_stride.S0 != 1 ) { Kokkos::abort("Kokkos::Impl::ViewOffset assignment of LayoutLeft/Right from LayoutStride requires stride == 1" ); } diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp index 5a8600e0ae..37367f68e4 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp @@ -143,7 +143,7 @@ public: //---------------------------------------- - ~ViewOffset() = default ; + KOKKOS_FUNCTION_DEFAULTED ~ViewOffset() = default ; KOKKOS_INLINE_FUNCTION ViewOffset() = default ; KOKKOS_INLINE_FUNCTION ViewOffset( const ViewOffset & ) = default ; KOKKOS_INLINE_FUNCTION ViewOffset & operator = ( const ViewOffset & ) = default ; diff --git a/lib/kokkos/core/unit_test/CMakeLists.txt b/lib/kokkos/core/unit_test/CMakeLists.txt index 475b6bb48a..8aeae1199f 100644 --- a/lib/kokkos/core/unit_test/CMakeLists.txt +++ b/lib/kokkos/core/unit_test/CMakeLists.txt @@ -57,6 +57,7 @@ IF(Kokkos_ENABLE_Serial) serial/TestSerial_ViewMapping_b.cpp serial/TestSerial_ViewMapping_subview.cpp serial/TestSerial_ViewOfClass.cpp + serial/TestSerial_Crs.cpp serial/TestSerial_WorkGraph.cpp COMM serial mpi NUM_MPI_PROCS 1 @@ -103,6 +104,7 @@ IF(Kokkos_ENABLE_Pthread) threads/TestThreads_ViewMapping_b.cpp threads/TestThreads_ViewMapping_subview.cpp threads/TestThreads_ViewOfClass.cpp + threads/TestThreads_Crs.cpp threads/TestThreads_WorkGraph.cpp COMM serial mpi NUM_MPI_PROCS 1 @@ -149,6 +151,7 @@ IF(Kokkos_ENABLE_OpenMP) openmp/TestOpenMP_ViewMapping_b.cpp openmp/TestOpenMP_ViewMapping_subview.cpp openmp/TestOpenMP_ViewOfClass.cpp + openmp/TestOpenMP_Crs.cpp openmp/TestOpenMP_WorkGraph.cpp openmp/TestOpenMP_UniqueToken.cpp COMM serial mpi @@ -241,6 +244,7 @@ IF(Kokkos_ENABLE_Cuda) cuda/TestCuda_ViewMapping_b.cpp cuda/TestCuda_ViewMapping_subview.cpp cuda/TestCuda_ViewOfClass.cpp + cuda/TestCuda_Crs.cpp cuda/TestCuda_WorkGraph.cpp COMM serial mpi NUM_MPI_PROCS 1 diff --git a/lib/kokkos/core/unit_test/Makefile b/lib/kokkos/core/unit_test/Makefile index c877aa7dd2..07859f7ac3 100644 --- a/lib/kokkos/core/unit_test/Makefile +++ b/lib/kokkos/core/unit_test/Makefile @@ -10,6 +10,8 @@ vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmp vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmptarget vpath %.cpp ${KOKKOS_PATH}/core/unit_test/qthreads vpath %.cpp ${KOKKOS_PATH}/core/unit_test/cuda +vpath %.cpp ${KOKKOS_PATH}/core/unit_test/rocm + TEST_HEADERS = $(wildcard $(KOKKOS_PATH)/core/unit_test/*.hpp) TEST_HEADERS += $(wildcard $(KOKKOS_PATH)/core/unit_test/*/*.hpp) @@ -62,6 +64,7 @@ endif OBJ_CUDA += TestCuda_TeamReductionScan.o OBJ_CUDA += TestCuda_Other.o OBJ_CUDA += TestCuda_MDRange.o + OBJ_CUDA += TestCuda_Crs.o OBJ_CUDA += TestCuda_Task.o TestCuda_WorkGraph.o OBJ_CUDA += TestCuda_Spaces.o OBJ_CUDA += TestCuda_UniqueToken.o @@ -71,6 +74,58 @@ endif TEST_TARGETS += test-cuda endif +ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) + OBJ_ROCM = UnitTestMainInit.o gtest-all.o + OBJ_ROCM += TestROCm_Init.o + OBJ_ROCM += TestROCm_Complex.o +# OBJ_ROCM += TestROCm_RangePolicy.o +# rocm.range_scan locking up + OBJ_ROCM += TestROCm_AtomicOperations.o + OBJ_ROCM += TestROCm_Atomics.o +# complex failing + OBJ_ROCM += TestROCm_AtomicViews.o + OBJ_ROCM += TestROCm_Other.o +# rocm.memory_pool + OBJ_ROCM += TestROCm_Scan.o + OBJ_ROCM += TestROCm_SharedAlloc.o + OBJ_ROCM += TestROCm_SubView_a.o +# OBJ_ROCM += TestROCm_SubView_b.o +# relies on host accessable device memory +# OBJ_ROCM += TestROCm_SubView_c01.o +# OBJ_ROCM += TestROCm_SubView_c02.o +# OBJ_ROCM += TestROCm_SubView_c03.o +# OBJ_ROCM += TestROCm_SubView_c04.o +# OBJ_ROCM += TestROCm_SubView_c05.o +# OBJ_ROCM += TestROCm_SubView_c06.o +# OBJ_ROCM += TestROCm_SubView_c07.o +# OBJ_ROCM += TestROCm_SubView_c08.o +# OBJ_ROCM += TestROCm_SubView_c09.o +# OBJ_ROCM += TestROCm_SubView_c10.o +# OBJ_ROCM += TestROCm_SubView_c11.o +# OBJ_ROCM += TestROCm_SubView_c12.o +# all of the above use UVM or Host accessable memory +# OBJ_ROCM += TestROCm_Team.o +# compile fails +# OBJ_ROCM += TestROCm_TeamReductionScan.o +# compile fails +# OBJ_ROCM += TestROCm_TeamScratch.o +# compile fails + OBJ_ROCM += TestROCm_ViewAPI_b.o +# test fail in view_api + OBJ_ROCM += TestROCm_ViewMapping_a.o + OBJ_ROCM += TestROCm_ViewMapping_b.o + OBJ_ROCM += TestROCm_ViewMapping_subview.o + OBJ_ROCM += TestROCmHostPinned_ViewAPI.o + OBJ_ROCM += TestROCmHostPinned_ViewMapping_a.o + OBJ_ROCM += TestROCmHostPinned_ViewMapping_b.o + OBJ_ROCM += TestROCmHostPinned_ViewMapping_subview.o + OBJ_ROCM += TestROCm_ViewOfClass.o + OBJ_ROCM += TestROCm_Spaces.o + + TARGETS += KokkosCore_UnitTest_ROCm + TEST_TARGETS += test-rocm +endif + ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) OBJ_THREADS = UnitTestMainInit.o gtest-all.o @@ -122,6 +177,7 @@ endif OBJ_OPENMP += TestOpenMP_TeamReductionScan.o OBJ_OPENMP += TestOpenMP_Other.o OBJ_OPENMP += TestOpenMP_MDRange.o + OBJ_OPENMP += TestOpenMP_Crs.o OBJ_OPENMP += TestOpenMP_Task.o TestOpenMP_WorkGraph.o OBJ_OPENMP += TestOpenMP_UniqueToken.o @@ -209,7 +265,11 @@ endif OBJ_SERIAL += TestSerial_Team.o TestSerial_TeamScratch.o OBJ_SERIAL += TestSerial_TeamReductionScan.o OBJ_SERIAL += TestSerial_Other.o + #HCC_WORKAROUND + ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1) OBJ_SERIAL += TestSerial_MDRange.o + endif + OBJ_SERIAL += TestSerial_Crs.o OBJ_SERIAL += TestSerial_Task.o TestSerial_WorkGraph.o TARGETS += KokkosCore_UnitTest_Serial @@ -223,8 +283,10 @@ TEST_TARGETS += test-hwloc OBJ_DEFAULT = UnitTestMainInit.o gtest-all.o ifneq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) +ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1) OBJ_DEFAULT += TestDefaultDeviceType.o TestDefaultDeviceType_a.o TestDefaultDeviceType_b.o TestDefaultDeviceType_c.o TestDefaultDeviceType_d.o endif +endif TARGETS += KokkosCore_UnitTest_Default TEST_TARGETS += test-default @@ -239,6 +301,9 @@ TEST_TARGETS += ${INITTESTS_TEST_TARGETS} KokkosCore_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Cuda +KokkosCore_UnitTest_ROCm: $(OBJ_ROCM) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) $(OBJ_ROCM) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_ROCm + KokkosCore_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Threads @@ -272,6 +337,9 @@ ${INITTESTS_TARGETS}: KokkosCore_UnitTest_DefaultDeviceTypeInit_%: TestDefaultDe test-cuda: KokkosCore_UnitTest_Cuda ./KokkosCore_UnitTest_Cuda +test-rocm: KokkosCore_UnitTest_ROCm + ./KokkosCore_UnitTest_ROCm + test-threads: KokkosCore_UnitTest_Threads ./KokkosCore_UnitTest_Threads diff --git a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp index fddcc4a2e6..f0391134ba 100644 --- a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp +++ b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp @@ -43,6 +43,19 @@ #include +#if defined(KOKKOS_ENABLE_CUDA) && \ + ( !defined(KOKKOS_ENABLE_CUDA_LAMBDA) || \ + ( ( defined(KOKKOS_ENABLE_SERIAL) || defined(KOKKOS_ENABLE_OPENMP) ) && \ + ( (CUDA_VERSION < 8000) && defined( __NVCC__ )))) + #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) + #error "Macro bug: KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA shouldn't be defined" + #endif +#else + #if !defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA) + #error "Macro bug: KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA should be defined" + #endif +#endif + #define KOKKOS_PRAGMA_UNROLL(a) namespace TestCompilerMacros { diff --git a/lib/kokkos/core/unit_test/TestComplex.hpp b/lib/kokkos/core/unit_test/TestComplex.hpp index 36f05612e0..ce5537fed3 100644 --- a/lib/kokkos/core/unit_test/TestComplex.hpp +++ b/lib/kokkos/core/unit_test/TestComplex.hpp @@ -158,7 +158,8 @@ struct TestComplexBasicMath { d_results(1) = a-b; d_results(2) = a*b; d_results(3) = a/b; - d_results(4) = Kokkos::complex(1.0,2.0); + d_results(4).real(1.0); + d_results(4).imag(2.0); d_results(4) += a; d_results(5) = Kokkos::complex(1.0,2.0); d_results(5) -= a; @@ -173,7 +174,8 @@ struct TestComplexBasicMath { d_results(9) = a-c; d_results(10) = a*c; d_results(11) = a/c; - d_results(12) = Kokkos::complex(1.0,2.0); + d_results(12).real(1.0); + d_results(12).imag(2.0); d_results(12) += c; d_results(13) = Kokkos::complex(1.0,2.0); d_results(13) -= c; diff --git a/lib/kokkos/core/unit_test/TestCrs.hpp b/lib/kokkos/core/unit_test/TestCrs.hpp new file mode 100644 index 0000000000..90f4036868 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestCrs.hpp @@ -0,0 +1,98 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +#include + +namespace Test { + +namespace { + +template< class ExecSpace > +struct CountFillFunctor { + KOKKOS_INLINE_FUNCTION + std::int32_t operator()(std::int32_t row, std::int32_t* fill) const { + auto n = (row % 4) + 1; + if (fill) { + for (std::int32_t j = 0; j < n; ++j) { + fill[j] = j + 1; + } + } + return n; + } +}; + +template< class ExecSpace > +void test_count_fill(std::int32_t nrows) { + Kokkos::Experimental::Crs graph; + Kokkos::Experimental::count_and_fill_crs(graph, nrows, CountFillFunctor()); + ASSERT_EQ(graph.numRows(), nrows); + auto row_map = Kokkos::create_mirror_view(graph.row_map); + Kokkos::deep_copy(row_map, graph.row_map); + auto entries = Kokkos::create_mirror_view(graph.entries); + Kokkos::deep_copy(entries, graph.entries); + for (std::int32_t row = 0; row < nrows; ++row) { + auto n = (row % 4) + 1; + ASSERT_EQ(row_map(row + 1) - row_map(row), n); + for (std::int32_t j = 0; j < n; ++j) { + ASSERT_EQ(entries(row_map(row) + j), j + 1); + } + } +} + +} // anonymous namespace + +TEST_F( TEST_CATEGORY, crs_count_fill ) +{ + test_count_fill(0); + test_count_fill(1); + test_count_fill(2); + test_count_fill(3); + test_count_fill(13); + test_count_fill(100); + test_count_fill(1000); + test_count_fill(10000); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/TestRange.hpp b/lib/kokkos/core/unit_test/TestRange.hpp index 3cea1ad4a0..e6857a4d2f 100644 --- a/lib/kokkos/core/unit_test/TestRange.hpp +++ b/lib/kokkos/core/unit_test/TestRange.hpp @@ -301,19 +301,19 @@ TEST_F( TEST_CATEGORY, range_scan ) { { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(0); f.test_scan(); } { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(0); f.test_scan(); } -#ifndef KOKKOS_ENABLE_CUDA +#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_ROCM) { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(0); f.test_dynamic_policy(); } #endif { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(2); f.test_scan(); } { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(3); f.test_scan(); } -#ifndef KOKKOS_ENABLE_CUDA +#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_ROCM) { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(3); f.test_dynamic_policy(); } #endif { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(1000); f.test_scan(); } { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(1001); f.test_scan(); } -#ifndef KOKKOS_ENABLE_CUDA +#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_ROCM) { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(1001); f.test_dynamic_policy(); } #endif } diff --git a/lib/kokkos/core/unit_test/TestScan.hpp b/lib/kokkos/core/unit_test/TestScan.hpp index fa7669c5ed..823f0c99a8 100644 --- a/lib/kokkos/core/unit_test/TestScan.hpp +++ b/lib/kokkos/core/unit_test/TestScan.hpp @@ -92,7 +92,7 @@ struct TestScan { Kokkos::deep_copy( errors_a, 0 ); errors = errors_a; - parallel_scan( N , *this ); + Kokkos::parallel_scan( N , *this ); } TestScan( const WorkSpec & Start , const WorkSpec & N ) @@ -103,7 +103,7 @@ struct TestScan { Kokkos::deep_copy( errors_a, 0 ); errors = errors_a; - parallel_scan( exec_policy( Start , N ) , *this ); + Kokkos::parallel_scan( exec_policy( Start , N ) , *this ); } static void test_range( const WorkSpec & begin, const WorkSpec & end ) diff --git a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp index 4e66543857..a3f59a2b9e 100644 --- a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp +++ b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp @@ -250,34 +250,23 @@ struct TestTaskDependence { const int n = CHUNK < m_count ? CHUNK : m_count; if ( 1 < m_count ) { - // Test use of memory pool for temporary allocation: - // Raw allocation: - future_type * const f = - (future_type *) m_sched.memory()->allocate( sizeof(future_type) * n ); + const int increment = ( m_count + n - 1 ) / n; - // In-place construction: - for ( int i = 0; i < n; ++i ) new(f+i) future_type(); + future_type f = + m_sched.when_all( n , [this,increment]( int i ) { + const long inc = increment ; + const long begin = i * inc ; + const long count = begin + inc < m_count ? inc : m_count - begin ; - const int inc = ( m_count + n - 1 ) / n; - - for ( int i = 0; i < n; ++i ) { - long begin = i * inc; - long count = begin + inc < m_count ? inc : m_count - begin; - - f[i] = Kokkos::task_spawn( Kokkos::TaskSingle( m_sched ) - , TestTaskDependence( count, m_sched, m_accum ) ); - } + return Kokkos::task_spawn + ( Kokkos::TaskSingle( m_sched ) + , TestTaskDependence( count, m_sched, m_accum ) ); + }); m_count = 0; - Kokkos::respawn( this, Kokkos::when_all( f, n ) ); - - // In-place destruction to release future: - for ( int i = 0; i < n; ++i ) (f+i)->~future_type(); - - // Raw deallocation: - m_sched.memory()->deallocate( f , sizeof(future_type) * n ); + Kokkos::respawn( this, f ); } else if ( 1 == m_count ) { Kokkos::atomic_increment( & m_accum() ); @@ -372,7 +361,9 @@ struct TestTaskTeam { , begin - 1 ) ); + #ifndef __HCC_ACCELERATOR__ assert( !future.is_null() ); + #endif Kokkos::respawn( this, future ); } @@ -664,6 +655,7 @@ TEST_F( TEST_CATEGORY, task_fib ) TEST_F( TEST_CATEGORY, task_depend ) { for ( int i = 0; i < 25; ++i ) { +printf("\nTest::task_depend %d\n",i); TestTaskScheduler::TestTaskDependence< TEST_EXECSPACE >::run( i ); } } diff --git a/lib/kokkos/core/unit_test/TestViewAPI.hpp b/lib/kokkos/core/unit_test/TestViewAPI.hpp index 232163f11e..721ffd8378 100644 --- a/lib/kokkos/core/unit_test/TestViewAPI.hpp +++ b/lib/kokkos/core/unit_test/TestViewAPI.hpp @@ -1324,10 +1324,14 @@ TEST_F( TEST_CATEGORY, view_remap ) #ifdef KOKKOS_ENABLE_CUDA #define EXECSPACE std::conditional::value,Kokkos::CudaHostPinnedSpace,TEST_EXECSPACE>::type #else - #ifdef KOKKOS_ENABLE_OPENMPTARGET - #define EXECSPACE Kokkos::HostSpace + #ifdef KOKKOS_ENABLE_ROCM + #define EXECSPACE std::conditional::value,Kokkos::Experimental::ROCmHostPinnedSpace,TEST_EXECSPACE>::type #else - #define EXECSPACE TEST_EXECSPACE + #if defined(KOKKOS_ENABLE_OPENMPTARGET) + #define EXECSPACE Kokkos::HostSpace + #else + #define EXECSPACE TEST_EXECSPACE + #endif #endif #endif @@ -1375,4 +1379,14 @@ TEST_F( TEST_CATEGORY, view_remap ) } } +TEST_F( TEST_CATEGORY, view_mirror_nonconst ) +{ + Kokkos::View d_view("d_view", 10); + Kokkos::View d_view_const = d_view; + auto h_view = Kokkos::create_mirror(d_view_const); + Kokkos::deep_copy(h_view, d_view_const); + auto h_view2 = Kokkos::create_mirror(Kokkos::HostSpace(), d_view_const); + Kokkos::deep_copy(h_view2, d_view_const); +} + } // namespace Test diff --git a/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp b/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp index 305ddb2a1d..61b43a588a 100644 --- a/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp +++ b/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp @@ -107,6 +107,7 @@ struct TestViewCtorProp_EmbeddedDim { Kokkos::deep_copy( hcv1, cv1 ); ASSERT_EQ( (std::is_same< CommonViewValueType, double >::value) , true ) ; + ASSERT_EQ( (std::is_same< typename decltype(view_alloc_arg)::scalar_array_type, CommonViewValueType>::value) , true ) ; #if 0 // debug output for ( int i = 0; i < N0*N1; ++i ) { diff --git a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp index 810ae72e73..f963875ae1 100644 --- a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp +++ b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp @@ -1012,7 +1012,7 @@ void test_view_mapping() ASSERT_EQ( a.use_count(), 1 ); ASSERT_EQ( b.use_count(), 0 ); -#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA ) +#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && !defined( KOKKOS_ENABLE_ROCM ) // Cannot launch host lambda when CUDA lambda is enabled. typedef typename Kokkos::Impl::HostMirror< Space >::Space::execution_space host_exec_space; @@ -1021,6 +1021,7 @@ void test_view_mapping() // 'a' is captured by copy, and the capture mechanism converts 'a' to an // unmanaged copy. When the parallel dispatch accepts a move for the // lambda, this count should become 1. + ASSERT_EQ( a.use_count(), 2 ); V x = a; ASSERT_EQ( a.use_count(), 2 ); diff --git a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp index ee1c96b423..d0cbfe9e7d 100644 --- a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp +++ b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp @@ -133,11 +133,15 @@ TEST_F( TEST_CATEGORY , view_mapping_atomic ) f.run(); } +} + /*--------------------------------------------------------------------------*/ + namespace Test { -struct ValueType { + +struct MappingClassValueType { KOKKOS_INLINE_FUNCTION - ValueType() + MappingClassValueType() { #if 0 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA ) @@ -150,7 +154,7 @@ struct ValueType { #endif } KOKKOS_INLINE_FUNCTION - ~ValueType() + ~MappingClassValueType() { #if 0 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA ) @@ -163,7 +167,6 @@ struct ValueType { #endif } }; -} template< class Space > void test_view_mapping_class_value() @@ -172,7 +175,7 @@ void test_view_mapping_class_value() ExecSpace::fence(); { - Kokkos::View< Test::ValueType, ExecSpace > a( "a" ); + Kokkos::View< MappingClassValueType, ExecSpace > a( "a" ); ExecSpace::fence(); } ExecSpace::fence(); @@ -184,3 +187,74 @@ TEST_F( TEST_CATEGORY , view_mapping_class_value ) } } + +/*--------------------------------------------------------------------------*/ + +namespace Test { + +TEST_F( TEST_CATEGORY , view_mapping_assignable ) +{ + typedef TEST_EXECSPACE exec_space ; + + { // Assignment of rank-0 Left = Right + typedef Kokkos::ViewTraits dst_traits ; + typedef Kokkos::ViewTraits src_traits ; + typedef Kokkos::Impl::ViewMapping mapping ; + static_assert( mapping::is_assignable , "" ); + + Kokkos::View src ; + Kokkos::View dst( src ); + dst = src ; + } + + { // Assignment of rank-0 Right = Left + typedef Kokkos::ViewTraits dst_traits ; + typedef Kokkos::ViewTraits src_traits ; + typedef Kokkos::Impl::ViewMapping mapping ; + static_assert( mapping::is_assignable , "" ); + + Kokkos::View src ; + Kokkos::View dst( src ); + dst = src ; + } + + { // Assignment of rank-1 Left = Right + typedef Kokkos::ViewTraits dst_traits ; + typedef Kokkos::ViewTraits src_traits ; + typedef Kokkos::Impl::ViewMapping mapping ; + static_assert( mapping::is_assignable , "" ); + + Kokkos::View src ; + Kokkos::View dst( src ); + dst = src ; + } + + { // Assignment of rank-1 Right = Left + typedef Kokkos::ViewTraits dst_traits ; + typedef Kokkos::ViewTraits src_traits ; + typedef Kokkos::Impl::ViewMapping mapping ; + static_assert( mapping::is_assignable , "" ); + + Kokkos::View src ; + Kokkos::View dst( src ); + dst = src ; + } + + { // Assignment of rank-2 Left = Right + typedef Kokkos::ViewTraits dst_traits ; + typedef Kokkos::ViewTraits src_traits ; + typedef Kokkos::Impl::ViewMapping mapping ; + static_assert( ! mapping::is_assignable , "" ); + } + + { // Assignment of rank-2 Right = Left + typedef Kokkos::ViewTraits dst_traits ; + typedef Kokkos::ViewTraits src_traits ; + typedef Kokkos::Impl::ViewMapping mapping ; + static_assert( ! mapping::is_assignable , "" ); + } + +} + +} + diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Crs.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Crs.cpp new file mode 100644 index 0000000000..a90e88933e --- /dev/null +++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Crs.cpp @@ -0,0 +1,45 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp index e11996e8f9..4500392b27 100644 --- a/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp +++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp @@ -46,6 +46,7 @@ #include #if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ ) +#if !defined( KOKKOS_ENABLE_ROCM ) #include #include @@ -60,3 +61,4 @@ TEST_F( defaultdevicetype, reduce_instantiation_c ) } // namespace Test #endif +#endif diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Crs.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Crs.cpp new file mode 100644 index 0000000000..54b283f539 --- /dev/null +++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Crs.cpp @@ -0,0 +1,45 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_Category.hpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_Category.hpp new file mode 100644 index 0000000000..94e778b3bc --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_Category.hpp @@ -0,0 +1,65 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_TEST_THREADS_HPP +#define KOKKOS_TEST_THREADS_HPP + +#include + +namespace Test { + +class rocm_hostpinned : public ::testing::Test { +protected: + static void SetUpTestCase() { + } + + static void TearDownTestCase() { + } +}; + +} // namespace Test + +#define TEST_CATEGORY rocm_hostpinned +#define TEST_EXECSPACE Kokkos::Experimental::ROCmHostPinnedSpace + +#endif diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_SharedAlloc.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_SharedAlloc.cpp new file mode 100644 index 0000000000..2f8f379db0 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_SharedAlloc.cpp @@ -0,0 +1,55 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + + +TEST_F( TEST_CATEGORY, impl_shared_alloc ) +{ + test_shared_alloc< TEST_EXECSPACE, Kokkos::DefaultHostExecutionSpace >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewAPI.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewAPI.cpp new file mode 100644 index 0000000000..32ecbbb48f --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewAPI.cpp @@ -0,0 +1,45 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_a.cpp new file mode 100644 index 0000000000..5523fac7fc --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_a.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_b.cpp new file mode 100644 index 0000000000..5e29612d72 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_b.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_subview.cpp new file mode 100644 index 0000000000..6a6194b38f --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_subview.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_All.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_All.cpp new file mode 100644 index 0000000000..a9c7e51b62 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_All.cpp @@ -0,0 +1,33 @@ +#include "rocm/TestROCm_Init.cpp" + +//#include "rocm/TestROCm_Complex.cpp" +#include "rocm/TestROCm_Reductions.cpp" +//#include "rocm/TestROCm_RangePolicy.cpp" +//#include "rocm/TestROCm_AtomicOperations.cpp" +//#include "rocm/TestROCm_Atomics.cpp" +//#include "rocm/TestROCm_AtomicViews.cpp" +//#include "rocm/TestROCm_Other.cpp" +//#include "rocm/TestROCm_Scan.cpp" +//#include "rocm/TestROCm_SharedAlloc.cpp" +//#include "rocm/TestROCm_SubView_a.cpp" +//#include "rocm/TestROCm_SubView_b.cpp" +//#include "rocm/TestROCm_SubView_c01.cpp" +//#include "rocm/TestROCm_SubView_c02.cpp" +//#include "rocm/TestROCm_SubView_c03.cpp" +//#include "rocm/TestROCm_SubView_c04.cpp" +//#include "rocm/TestROCm_SubView_c05.cpp" +//#include "rocm/TestROCm_SubView_c06.cpp" +//#include "rocm/TestROCm_SubView_c07.cpp" +//#include "rocm/TestROCm_SubView_c08.cpp" +//#include "rocm/TestROCm_SubView_c09.cpp" +//#include "rocm/TestROCm_SubView_c10.cpp" +//#include "rocm/TestROCm_SubView_c11.cpp" +//#include "rocm/TestROCm_SubView_c12.cpp" +//#include "rocm/TestROCm_Team.cpp" +//#include "rocm/TestROCm_TeamReductionScan.cpp" +//#include "rocm/TestROCm_TeamScratch.cpp" +//#include "rocm/TestROCm_ViewAPI_b.cpp" +//#include "rocm/TestROCm_ViewMapping_a.cpp" +//#include "rocm/TestROCm_ViewMapping_b.cpp" +//#include "rocm/TestROCm_ViewMapping_subview.cpp" +//#include "rocm/TestROCm_ViewOfClass.cpp" diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicOperations.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicOperations.cpp new file mode 100644 index 0000000000..e6b7a25316 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicOperations.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicViews.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicViews.cpp new file mode 100644 index 0000000000..d5f82826b0 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicViews.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Atomics.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Atomics.cpp new file mode 100644 index 0000000000..5944830c43 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Atomics.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Category.hpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Category.hpp new file mode 100644 index 0000000000..a34068f533 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Category.hpp @@ -0,0 +1,65 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_TEST_ROCM_HPP +#define KOKKOS_TEST_ROCM_HPP + +#include + +namespace Test { + +class rocm : public ::testing::Test { +protected: + static void SetUpTestCase() { + } + + static void TearDownTestCase() { + } +}; + +} // namespace Test + +#define TEST_CATEGORY rocm +#define TEST_EXECSPACE Kokkos::Experimental::ROCm + +#endif diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Complex.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Complex.cpp new file mode 100644 index 0000000000..2b72cdee88 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Complex.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Init.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Init.cpp new file mode 100644 index 0000000000..dafe9fb529 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Init.cpp @@ -0,0 +1,50 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include +#include +#include + + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Other.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Other.cpp new file mode 100644 index 0000000000..3e182dacba --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Other.cpp @@ -0,0 +1,52 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include +#include +//include +#include +#include + +#include diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_RangePolicy.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_RangePolicy.cpp new file mode 100644 index 0000000000..ef7dad95a3 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_RangePolicy.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Reductions.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Reductions.cpp new file mode 100644 index 0000000000..33c4d960f8 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Reductions.cpp @@ -0,0 +1,48 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Scan.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Scan.cpp new file mode 100644 index 0000000000..ae0a016af3 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Scan.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SharedAlloc.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SharedAlloc.cpp new file mode 100644 index 0000000000..7a038edf4b --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SharedAlloc.cpp @@ -0,0 +1,55 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + + +TEST_F( TEST_CATEGORY, impl_shared_alloc ) +{ + test_shared_alloc< Kokkos::Experimental::ROCmSpace, Kokkos::DefaultHostExecutionSpace >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp new file mode 100644 index 0000000000..d44e7afec3 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp @@ -0,0 +1,196 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +KOKKOS_INLINE_FUNCTION +void test_abort() +{ + Kokkos::abort( "test_abort" ); +} + +KOKKOS_INLINE_FUNCTION +void test_rocm_spaces_int_value( int * ptr ) +{ + if ( *ptr == 42 ) { *ptr = 2 * 42; } +} + +TEST_F( rocm, space_access ) +{ + static_assert( + Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace, Kokkos::HostSpace >::assignable, "" ); + + static_assert( + Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::assignable, "" ); + + static_assert( + ! Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace, Kokkos::Experimental::ROCmSpace >::assignable, "" ); + + static_assert( + ! Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace, Kokkos::Experimental::ROCmSpace >::accessible, "" ); + + //-------------------------------------- + + static_assert( + Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::Experimental::ROCmSpace >::assignable, "" ); + + static_assert( + ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::assignable, "" ); + + static_assert( + Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::accessible, "" ); + + static_assert( + ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::HostSpace >::assignable, "" ); + + static_assert( + ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::HostSpace >::accessible, "" ); + + //-------------------------------------- + + static_assert( + Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::assignable, "" ); + + static_assert( + ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::HostSpace >::assignable, "" ); + + static_assert( + Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::HostSpace >::accessible, "" ); + + static_assert( + ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::Experimental::ROCmSpace >::assignable, "" ); + + static_assert( + ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::Experimental::ROCmSpace >::accessible, "" ); + + //-------------------------------------- + + static_assert( + ! Kokkos::Impl::SpaceAccessibility< Kokkos::Experimental::ROCm, Kokkos::HostSpace >::accessible, "" ); + + static_assert( + Kokkos::Impl::SpaceAccessibility< Kokkos::Experimental::ROCm, Kokkos::Experimental::ROCmSpace >::accessible, "" ); + + static_assert( + Kokkos::Impl::SpaceAccessibility< Kokkos::Experimental::ROCm, Kokkos::Experimental::ROCmHostPinnedSpace >::accessible, "" ); + + static_assert( + ! Kokkos::Impl::SpaceAccessibility< Kokkos::HostSpace, Kokkos::Experimental::ROCmSpace >::accessible, "" ); + + static_assert( + Kokkos::Impl::SpaceAccessibility< Kokkos::HostSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::accessible, "" ); + + static_assert( + std::is_same< Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCmSpace >::Space + , Kokkos::HostSpace >::value, "" ); + + static_assert( + std::is_same< Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCmHostPinnedSpace >::Space + , Kokkos::Experimental::ROCmHostPinnedSpace >::value, "" ); + + static_assert( + Kokkos::Impl::SpaceAccessibility + < Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCm >::Space + , Kokkos::HostSpace + >::accessible, "" ); + + static_assert( + Kokkos::Impl::SpaceAccessibility + < Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCmSpace >::Space + , Kokkos::HostSpace + >::accessible, "" ); + + static_assert( + Kokkos::Impl::SpaceAccessibility + < Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCmHostPinnedSpace >::Space + , Kokkos::HostSpace + >::accessible, "" ); +} + +template< class MemSpace, class ExecSpace > +struct TestViewROCmAccessible { + enum { N = 1000 }; + + using V = Kokkos::View< double*, MemSpace >; + + V m_base; + + struct TagInit {}; + struct TagTest {}; + + KOKKOS_INLINE_FUNCTION + void operator()( const TagInit &, const int i ) const { m_base[i] = i + 1; } + + KOKKOS_INLINE_FUNCTION + void operator()( const TagTest &, const int i, long & error_count ) const + { if ( m_base[i] != i + 1 ) ++error_count; } + + TestViewROCmAccessible() + : m_base( "base", N ) + {} + + static void run() + { + TestViewROCmAccessible self; + Kokkos::parallel_for( Kokkos::RangePolicy< typename MemSpace::execution_space, TagInit >( 0, N ), self ); + MemSpace::execution_space::fence(); + + // Next access is a different execution space, must complete prior kernel. + long error_count = -1; + Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, TagTest >( 0, N ), self, error_count ); + EXPECT_EQ( error_count, 0 ); + } +}; + +TEST_F( rocm, impl_view_accessible ) +{ + TestViewROCmAccessible< Kokkos::Experimental::ROCmSpace, Kokkos::Experimental::ROCm >::run(); + + TestViewROCmAccessible< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::Experimental::ROCm >::run(); + TestViewROCmAccessible< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::HostSpace::execution_space >::run(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp new file mode 100644 index 0000000000..ea39a25b5c --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp @@ -0,0 +1,104 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_auto_1d_left ) +{ + TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >(); +} + +TEST_F( TEST_CATEGORY, view_subview_auto_1d_right ) +{ + TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >(); +} + +TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride ) +{ + TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >(); +} + +TEST_F( TEST_CATEGORY, view_subview_assign_strided ) +{ + TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >(); +} + +TEST_F( TEST_CATEGORY, view_subview_left_0 ) +{ + TestViewSubview::test_left_0< TEST_EXECSPACE >(); +} + +TEST_F( TEST_CATEGORY, view_subview_left_1 ) +{ + TestViewSubview::test_left_1< TEST_EXECSPACE >(); +} + +TEST_F( TEST_CATEGORY, view_subview_left_2 ) +{ + TestViewSubview::test_left_2< TEST_EXECSPACE >(); +} + +TEST_F( TEST_CATEGORY, view_subview_left_3 ) +{ + TestViewSubview::test_left_3< TEST_EXECSPACE >(); +} + +TEST_F( TEST_CATEGORY, view_subview_right_0 ) +{ + TestViewSubview::test_right_0< TEST_EXECSPACE >(); +} + +TEST_F( TEST_CATEGORY, view_subview_right_1 ) +{ + TestViewSubview::test_right_1< TEST_EXECSPACE >(); +} + +TEST_F( TEST_CATEGORY, view_subview_right_3 ) +{ + TestViewSubview::test_right_3< TEST_EXECSPACE >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_b.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_b.cpp new file mode 100644 index 0000000000..00a3a341bb --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_b.cpp @@ -0,0 +1,63 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft ) +{ + TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >(); + TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits >(); + TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright ) +{ + TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >(); + TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits >(); + TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c01.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c01.cpp new file mode 100644 index 0000000000..c17b0722e9 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c01.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_1d_assign ) +{ + TestViewSubview::test_1d_assign< TEST_EXECSPACE >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c02.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c02.cpp new file mode 100644 index 0000000000..e723b43323 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c02.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic ) +{ + TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c03.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c03.cpp new file mode 100644 index 0000000000..b1170a70f5 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c03.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess ) +{ + TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c04.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c04.cpp new file mode 100644 index 0000000000..0788a82ba4 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c04.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_2d_from_3d ) +{ + TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c05.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c05.cpp new file mode 100644 index 0000000000..8d075a37c0 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c05.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_atomic ) +{ + TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c06.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c06.cpp new file mode 100644 index 0000000000..b9dc782571 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c06.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess ) +{ + TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c07.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c07.cpp new file mode 100644 index 0000000000..54c46095aa --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c07.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left ) +{ + TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c08.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c08.cpp new file mode 100644 index 0000000000..369e16a795 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c08.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic ) +{ + TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c09.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c09.cpp new file mode 100644 index 0000000000..b97926f98e --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c09.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess ) +{ + TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c10.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c10.cpp new file mode 100644 index 0000000000..a1d47e0fbd --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c10.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right ) +{ + TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c11.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c11.cpp new file mode 100644 index 0000000000..5be70dc22e --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c11.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic ) +{ + TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c12.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c12.cpp new file mode 100644 index 0000000000..8135476662 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c12.cpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess ) +{ + TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits >(); +} + +} // namespace Test diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Team.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Team.cpp new file mode 100644 index 0000000000..054bbd83c8 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Team.cpp @@ -0,0 +1,75 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, team_for ) +{ + TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 0 ); + TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 0 ); + + TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 2 ); + TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 2 ); + + TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 1000 ); + TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 1000 ); +} + + +TEST_F( TEST_CATEGORY, team_reduce ) +{ + TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 0 ); + TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 0 ); + TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 2 ); + TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 2 ); + TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 1000 ); + TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 1000 ); +} +} + +#include + + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_TeamReductionScan.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_TeamReductionScan.cpp new file mode 100644 index 0000000000..ba0eb0e1bd --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_TeamReductionScan.cpp @@ -0,0 +1,82 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +#if !defined(KOKKOS_ROCM_CLANG_WORKAROUND) +TEST_F( TEST_CATEGORY, team_scan ) +{ + TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 0 ); + TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 0 ); + TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 10 ); + TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 10 ); + TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 10000 ); + TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 10000 ); +} +#endif + +TEST_F( TEST_CATEGORY, team_long_reduce ) +{ + TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 0 ); + TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 0 ); + TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 3 ); + TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 3 ); + TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 100000 ); + TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 100000 ); +} + +TEST_F( TEST_CATEGORY, team_double_reduce ) +{ + TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 0 ); + TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 0 ); + TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 3 ); + TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 3 ); + TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 100000 ); + TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 100000 ); +} + +} // namespace Test + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_TeamScratch.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_TeamScratch.cpp new file mode 100644 index 0000000000..351dfee2b5 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_TeamScratch.cpp @@ -0,0 +1,83 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + +namespace Test { + +TEST_F( TEST_CATEGORY, team_shared_request ) +{ + TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule >(); + TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule >(); +} + +TEST_F( TEST_CATEGORY, team_scratch_request ) +{ + TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule >(); + TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule >(); +} + +#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA ) +#if !defined(KOKKOS_ENABLE_ROCM) || ( 8000 <= ROCM_VERSION ) +TEST_F( TEST_CATEGORY, team_lambda_shared_request ) +{ + TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule >(); + TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule >(); +} +#endif +#endif + +TEST_F( TEST_CATEGORY, shmem_size ) +{ + TestShmemSize< TEST_EXECSPACE >(); +} + +TEST_F( TEST_CATEGORY, multi_level_scratch ) +{ + TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule >(); + TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule >(); +} + +} // namespace Test + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewAPI_b.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewAPI_b.cpp new file mode 100644 index 0000000000..3e6f559438 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewAPI_b.cpp @@ -0,0 +1,45 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_a.cpp new file mode 100644 index 0000000000..a7b2b9695d --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_a.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_b.cpp new file mode 100644 index 0000000000..fa5b209f1b --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_b.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_subview.cpp new file mode 100644 index 0000000000..0af114c7ea --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_subview.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewOfClass.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewOfClass.cpp new file mode 100644 index 0000000000..f0b95c0e00 --- /dev/null +++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewOfClass.cpp @@ -0,0 +1,46 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Crs.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Crs.cpp new file mode 100644 index 0000000000..5799ab816c --- /dev/null +++ b/lib/kokkos/core/unit_test/serial/TestSerial_Crs.cpp @@ -0,0 +1,45 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Crs.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Crs.cpp new file mode 100644 index 0000000000..25243273fe --- /dev/null +++ b/lib/kokkos/core/unit_test/threads/TestThreads_Crs.cpp @@ -0,0 +1,45 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash index 6d636dc7e4..b4a69d30fd 100755 --- a/lib/kokkos/generate_makefile.bash +++ b/lib/kokkos/generate_makefile.bash @@ -31,6 +31,9 @@ do KOKKOS_DEVICES="${KOKKOS_DEVICES},Cuda" CUDA_PATH="${key#*=}" ;; + --with-rocm) + KOKKOS_DEVICES="${KOKKOS_DEVICES},ROCm" + ;; --with-openmp) KOKKOS_DEVICES="${KOKKOS_DEVICES},OpenMP" ;; @@ -56,6 +59,9 @@ do --with-hwloc*) HWLOC_PATH="${key#*=}" ;; + --with-memkind*) + MEMKIND_PATH="${key#*=}" + ;; --arch*) KOKKOS_ARCH="${key#*=}" ;; @@ -117,6 +123,7 @@ do echo " ARMv81 = ARMv8.1 Compatible CPU" echo " ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU" echo " [IBM]" + echo " Power7 = IBM POWER7 and POWER7+ CPUs" echo " Power8 = IBM POWER8 CPUs" echo " Power9 = IBM POWER9 CPUs" echo " [Intel]" @@ -151,7 +158,8 @@ do echo " -lpthread, etc.)." echo "--with-gtest=/Path/To/Gtest: Set path to gtest. (Used in unit and performance" echo " tests.)" - echo "--with-hwloc=/Path/To/Hwloc: Set path to hwloc." + echo "--with-hwloc=/Path/To/Hwloc: Set path to hwloc library." + echo "--with-memkind=/Path/To/MemKind: Set path to memkind library." echo "--with-options=[OPT]: Additional options to Kokkos:" echo " compiler_warnings" echo " aggressive_vectorization = add ivdep on loops" @@ -228,7 +236,17 @@ else fi if [ ${#HWLOC_PATH} -gt 0 ]; then - KOKKOS_SETTINGS="${KOKKOS_SETTINGS} HWLOC_PATH=${HWLOC_PATH} KOKKOS_USE_TPLS=hwloc" + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} HWLOC_PATH=${HWLOC_PATH}" + KOKKOS_USE_TPLS="${KOKKOS_USE_TPLS},hwloc" +fi + +if [ ${#MEMKIND_PATH} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} MEMKIND_PATH=${MEMKIND_PATH}" + KOKKOS_USE_TPLS="${KOKKOS_USE_TPLS},experimental_memkind" +fi + +if [ ${#KOKKOS_USE_TPLS} -gt 0 ]; then + KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_USE_TPLS=${KOKKOS_USE_TPLS}" fi if [ ${#QTHREADS_PATH} -gt 0 ]; then -- GitLab From 26c15140be2059151e57dda6e59b04b57a15cb1d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 22 Aug 2017 23:46:09 -0400 Subject: [PATCH 283/337] add USER-MESO files to .gitignore --- src/.gitignore | 29 +++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 80166e260e..ff589bc701 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -60,6 +60,35 @@ /intel_preprocess.h /intel_simd.h +/atom_vec_edpd.cpp +/atom_vec_edpd.h +/atom_vec_mdpd.cpp +/atom_vec_mdpd.h +/atom_vec_tdpd.cpp +/atom_vec_tdpd.h +/compute_edpd_temp_atom.cpp +/compute_edpd_temp_atom.h +/compute_tdpd_cc_atom.cpp +/compute_tdpd_cc_atom.h +/fix_edpd_source.cpp +/fix_edpd_source.h +/fix_mvv_dpd.cpp +/fix_mvv_dpd.h +/fix_mvv_edpd.cpp +/fix_mvv_edpd.h +/fix_mvv_tdpd.cpp +/fix_mvv_tdpd.h +/fix_tdpd_source.cpp +/fix_tdpd_source.h +/pair_edpd.cpp +/pair_edpd.h +/pair_mdpd.cpp +/pair_mdpd.h +/pair_mdpd_rhosum.cpp +/pair_mdpd_rhosum.h +/pair_tdpd.cpp +/pair_tdpd.h + /compute_sna_atom.cpp /compute_sna_atom.h /compute_snad_atom.cpp -- GitLab From 79d5ca669dcb22fc78108d97ff321045e2a54c43 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 22 Aug 2017 23:46:32 -0400 Subject: [PATCH 284/337] fix issues indicated by compiler warnings --- src/USER-MESO/atom_vec_edpd.cpp | 4 ++-- src/USER-MESO/atom_vec_tdpd.cpp | 4 ++-- src/USER-MESO/pair_tdpd.cpp | 1 - 3 files changed, 4 insertions(+), 5 deletions(-) diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp index 635743cc9e..385e8fd426 100644 --- a/src/USER-MESO/atom_vec_edpd.cpp +++ b/src/USER-MESO/atom_vec_edpd.cpp @@ -136,7 +136,7 @@ void AtomVecEDPD::force_clear(int n, size_t nbytes) int AtomVecEDPD::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { - int i,j,k,m; + int i,j,m; double dx,dy,dz; m = 0; @@ -182,7 +182,7 @@ int AtomVecEDPD::pack_comm(int n, int *list, double *buf, int AtomVecEDPD::pack_comm_vel(int n, int *list, double *buf, int pbc_flag, int *pbc) { - int i,j,k,m; + int i,j,m; double dx,dy,dz,dvx,dvy,dvz; m = 0; diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp index ce9e492029..34f2b1a031 100644 --- a/src/USER-MESO/atom_vec_tdpd.cpp +++ b/src/USER-MESO/atom_vec_tdpd.cpp @@ -851,8 +851,8 @@ void AtomVecTDPD::write_data(FILE *fp, int n, double **buf) (int) ubuf(buf[i][5]).i,(int) ubuf(buf[i][6]).i, (int) ubuf(buf[i][7]).i); for(int k = 0; k < cc_species; k++) - fprintf(fp,TAGINT_FORMAT " %-1.16e",buf[i][8+k]); - fprintf(fp,TAGINT_FORMAT "\n"); + fprintf(fp," %-1.16e",buf[i][8+k]); + fprintf(fp,"\n"); } } diff --git a/src/USER-MESO/pair_tdpd.cpp b/src/USER-MESO/pair_tdpd.cpp index 22c856ee3f..1f2bd4eb6c 100644 --- a/src/USER-MESO/pair_tdpd.cpp +++ b/src/USER-MESO/pair_tdpd.cpp @@ -91,7 +91,6 @@ PairTDPD::~PairTDPD() void PairTDPD::compute(int eflag, int vflag) { double evdwl = 0.0; - double fpair; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; -- GitLab From b80752a40c564e70c5b7b91f5ddb610a8376409d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 23 Aug 2017 00:01:19 -0400 Subject: [PATCH 285/337] restore changes to read_data docs, that would have been lost due to merging an outdated version --- doc/src/read_data.txt | 48 +++++++++++++++++++++++++++---------------- 1 file changed, 30 insertions(+), 18 deletions(-) diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index 747c3e752d..6000a80976 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -14,7 +14,7 @@ read_data file keyword args ... :pre file = name of data file to read in :ulb,l zero or more keyword/arg pairs may be appended :l -keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {group} or {nocoeff} or {fix} :l +keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {extra/bond/per/atom} or {extra/angle/per/atom} or {extra/dihedral/per/atom} or {extra/improper/per/atom} or {group} or {nocoeff} or {fix} :l {add} arg = {append} or {Nstart} or {merge} append = add new atoms with IDs appended to current IDs Nstart = add new atoms with IDs starting with Nstart @@ -32,6 +32,11 @@ keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/type {extra/angle/types} arg = # of extra angle types {extra/dihedral/types} arg = # of extra dihedral types {extra/improper/types} arg = # of extra improper types + {extra/bond/per/atom} arg = leave space for this many new bonds per atom + {extra/angle/per/atom} arg = leave space for this many new angles per atom + {extra/dihedral/per/atom} arg = leave space for this many new dihedrals per atom + {extra/improper/per/atom} arg = leave space for this many new impropers per atom + {extra/special/per/atom} arg = leave space for extra 1-2,1-3,1-4 interactions per atom {group} args = groupID groupID = add atoms in data file to this group {nocoeff} = ignore force field parameters @@ -57,7 +62,7 @@ simulation. The file can be ASCII text or a gzipped text file atom coordinates; see the "read_restart"_read_restart.html and "create_atoms"_create_atoms.html commands for alternative methods. Also see the explanation of the "-restart command-line -switch"_Section_start.html#start_7 which can convert a restart file to +switch"_Section_start.html#start_6 which can convert a restart file to a data file. This command can be used multiple times to add new atoms and their @@ -264,11 +269,11 @@ is different than the default. {angle types} = # of angle types in system {dihedral types} = # of dihedral types in system {improper types} = # of improper types in system -{extra bond per atom} = leave space for this many new bonds per atom -{extra angle per atom} = leave space for this many new angles per atom -{extra dihedral per atom} = leave space for this many new dihedrals per atom -{extra improper per atom} = leave space for this many new impropers per atom -{extra special per atom} = leave space for this many new special bonds per atom +{extra bond per atom} = leave space for this many new bonds per atom (deprecated, use extra/bond/per/atom keyword) +{extra angle per atom} = leave space for this many new angles per atom (deprecated, use extra/angle/per/atom keyword) +{extra dihedral per atom} = leave space for this many new dihedrals per atom (deprecated, use extra/dihedral/per/atom keyword) +{extra improper per atom} = leave space for this many new impropers per atom (deprecated, use extra/improper/per/atom keyword) +{extra special per atom} = leave space for this many new special bonds per atom (deprecated, use extra/special/per/atom keyword) {ellipsoids} = # of ellipsoids in system {lines} = # of line segments in system {triangles} = # of triangles in system @@ -367,25 +372,32 @@ read_data command will generate an error in this case. The "extra bond per atom" setting (angle, dihedral, improper) is only needed if new bonds (angles, dihedrals, impropers) will be added to the system when a simulation runs, e.g. by using the "fix -bond/create"_fix_bond_create.html command. This will pre-allocate -space in LAMMPS data structures for storing the new bonds (angles, +bond/create"_fix_bond_create.html command. Using this header flag +is deprecated; please use the {extra/bond/per/atom} keyword (and +correspondingly for angles, dihedrals and impropers) in the +read_data command instead. Either will pre-allocate space in LAMMPS + data structures for storing the new bonds (angles, dihedrals, impropers). The "extra special per atom" setting is typically only needed if new bonds/angles/etc will be added to the system, e.g. by using the "fix bond/create"_fix_bond_create.html command. Or if entire new molecules -will be added to the system, e.g. by using the "fix -deposit"_fix_deposit.html or "fix pour"_fix_pour.html commands, which -will have more special 1-2,1-3,1-4 neighbors than any other molecules -defined in the data file. Using this setting will pre-allocate space -in the LAMMPS data structures for storing these neighbors. See the +will be added to the system, e.g. by using the +"fix deposit"_fix_deposit.html or "fix pour"_fix_pour.html commands, +which will have more special 1-2,1-3,1-4 neighbors than any other +molecules defined in the data file. Using this header flag is +deprecated; please use the {extra/special/per/atom} keyword instead. +Using this setting will pre-allocate space in the LAMMPS data +structures for storing these neighbors. See the "special_bonds"_special_bonds.html and "molecule"_molecule.html doc pages for more discussion of 1-2,1-3,1-4 neighbors. -NOTE: All of the "extra" settings are only used if they appear in the -first data file read; see the description of the {add} keyword above -for reading multiple data files. If they appear in later data files, -they are ignored. +NOTE: All of the "extra" settings are only applied in the first data +file read and when no simulation box has yet been created; as soon as +the simulation box is created (and read_data implies that), these +settings are {locked} and cannot be changed anymore. Please see the +description of the {add} keyword above for reading multiple data files. +If they appear in later data files, they are ignored. The "ellipsoids" and "lines" and "triangles" and "bodies" settings are only used with "atom_style ellipsoid or line or tri or -- GitLab From cdfb1aa0437591029e6c71bb802119a267fa9f2d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 23 Aug 2017 00:39:52 -0400 Subject: [PATCH 286/337] make links unique, fix doc format warnings and add entries to administrative files --- doc/src/compute_edpd_temp_atom.txt | 5 +++-- doc/src/compute_tdpd_cc_atom.txt | 4 ++-- doc/src/computes.txt | 2 ++ doc/src/fix_dpd_source.txt | 8 ++++---- doc/src/fix_mvv_dpd.txt | 4 ++-- doc/src/fixes.txt | 2 ++ doc/src/lammps.book | 6 +++++- doc/src/pair_dpd.txt | 4 ++-- doc/src/pair_snap.txt | 14 ++++++-------- doc/src/pairs.txt | 1 + doc/src/read_data.txt | 7 +++---- 11 files changed, 32 insertions(+), 25 deletions(-) diff --git a/doc/src/compute_edpd_temp_atom.txt b/doc/src/compute_edpd_temp_atom.txt index 30f8c1043a..5b8c8ebd67 100644 --- a/doc/src/compute_edpd_temp_atom.txt +++ b/doc/src/compute_edpd_temp_atom.txt @@ -26,7 +26,8 @@ for each eDPD particle in a group. The temperature is a local temperature derived from the internal energy of each eDPD particle based on the local equilibrium hypothesis. -For more details please see "(Espanol1997)"_#Espanol1997 and "(Li2014)"_#Li2014. +For more details please see "(Espanol1997)"_#Espanol1997 and +"(Li2014)"_#Li2014a. [Output info:] @@ -55,7 +56,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. [(Espanol1997)] Espanol, Europhys Lett, 40(6): 631-636 (1997). DOI: 10.1209/epl/i1997-00515-8 -:link(Li2014) +:link(Li2014a) [(Li2014)] Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys, 265: 113-127 (2014). DOI: 10.1016/j.jcp.2014.02.003. diff --git a/doc/src/compute_tdpd_cc_atom.txt b/doc/src/compute_tdpd_cc_atom.txt index 58a49fa59f..a6a12dc52c 100644 --- a/doc/src/compute_tdpd_cc_atom.txt +++ b/doc/src/compute_tdpd_cc_atom.txt @@ -28,7 +28,7 @@ group. The chemical concentration of each species is defined as the number of molecules carried by a tDPD particle for dilute solution. For more -details see "(Li2015)"_#Li2015. +details see "(Li2015)"_#Li2015a. [Output info:] @@ -54,7 +54,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. :line -:link(Li2015) +:link(Li2015a) [(Li2015)] Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, 143: 014101 (2015). DOI: 10.1063/1.4923254 diff --git a/doc/src/computes.txt b/doc/src/computes.txt index 5a6ca66c46..c443bfaba2 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -30,6 +30,7 @@ Computes :h1 compute_displace_atom compute_dpd compute_dpd_atom + compute_edpd_temp_atom compute_erotate_asphere compute_erotate_rigid compute_erotate_sphere @@ -95,6 +96,7 @@ Computes :h1 compute_sna_atom compute_stress_atom compute_tally + compute_tdpd_cc_atom compute_temp compute_temp_asphere compute_temp_body diff --git a/doc/src/fix_dpd_source.txt b/doc/src/fix_dpd_source.txt index de035a94b4..b6decc657c 100644 --- a/doc/src/fix_dpd_source.txt +++ b/doc/src/fix_dpd_source.txt @@ -46,8 +46,8 @@ where the {source} is in units of mole/volume/time. This command can be used to give an additional heat/concentration source term to atoms in a simulation, such as for a simulation of a -heat conduction with a source term (see Fig.12 in "(Li2014)"_#Li2014) -or diffusion with a source term (see Fig.1 in "(Li2015)"_#Li2015), as +heat conduction with a source term (see Fig.12 in "(Li2014)"_#Li2014b) +or diffusion with a source term (see Fig.1 in "(Li2015)"_#Li2015b), as an analog of a periodic Poiseuille flow problem. If the {sphere} keyword is used, the {cx,cy,cz,radius} defines a @@ -88,13 +88,13 @@ tdpd/cc/atom"_compute_tdpd_cc_atom.html :line -:link(Li2014) +:link(Li2014b) [(Li2014)] Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis, "Energy-conserving dissipative particle dynamics with temperature-dependent properties", J. Comput. Phys., 265: 113-127 (2014). DOI: 10.1016/j.jcp.2014.02.003 -:link(Li2015) +:link(Li2015b) [(Li2015)] Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis, "Transport dissipative particle dynamics model for mesoscopic advection-diffusion-reaction problems", J. Chem. Phys., 143: 014101 diff --git a/doc/src/fix_mvv_dpd.txt b/doc/src/fix_mvv_dpd.txt index 75e13744ea..3c1c1a7cba 100644 --- a/doc/src/fix_mvv_dpd.txt +++ b/doc/src/fix_mvv_dpd.txt @@ -48,7 +48,7 @@ case-by-case basis. Specification of a {lambda} value is opttional. If specified, the setting must be from 0.0 to 1.0. If not specified, a default value of 0.5 is used, which effectively reproduces the standard velocity-Verlet (VV) scheme. For more details, see -"Groot"_#Groot. +"Groot"_#Groot2. Fix {mvv/dpd} updates the position and velocity of each atom. It can be used with the "pair_style mdpd"_pair_meso.html command or other @@ -91,7 +91,7 @@ The default value for the optional {lambda} parameter is 0.5. :line -:link(Groot) +:link(Groot2) [(Groot)] Groot and Warren, J Chem Phys, 107: 4423-4435 (1997). DOI: 10.1063/1.474784 diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt index 3dc5e77e14..7000a66c51 100644 --- a/doc/src/fixes.txt +++ b/doc/src/fixes.txt @@ -33,6 +33,7 @@ Fixes :h1 fix_drude fix_drude_transform fix_dpd_energy + fix_dpd_source fix_dt_reset fix_efield fix_ehex @@ -71,6 +72,7 @@ Fixes :h1 fix_move fix_mscg fix_msst + fix_mvv_dpd fix_neb fix_nh fix_nh_eff diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 76b6743657..37587937e7 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -156,6 +156,7 @@ fix_controller.html fix_deform.html fix_deposit.html fix_dpd_energy.html +fix_dpd_source.html fix_drag.html fix_drude.html fix_drude_transform.html @@ -197,6 +198,7 @@ fix_momentum.html fix_move.html fix_mscg.html fix_msst.html +fix_mvv_dpd.html fix_neb.html fix_nh.html fix_nh_eff.html @@ -315,6 +317,7 @@ compute_dipole_chunk.html compute_displace_atom.html compute_dpd.html compute_dpd_atom.html +compute_edpd_temp_atom.html compute_erotate_asphere.html compute_erotate_rigid.html compute_erotate_sphere.html @@ -380,6 +383,7 @@ compute_smd_vol.html compute_sna_atom.html compute_stress_atom.html compute_tally.html +compute_tdpd_cc_atom.html compute_temp.html compute_temp_asphere.html compute_temp_body.html @@ -457,6 +461,7 @@ pair_mdf.html pair_meam.html pair_meam_spline.html pair_meam_sw_spline.html +pair_meso.html pair_mgpt.html pair_mie.html pair_momb.html @@ -644,4 +649,3 @@ USER/atc/man_unfix_flux.html USER/atc/man_unfix_nodes.html USER/atc/man_write_atom_weights.html USER/atc/man_write_restart.html - diff --git a/doc/src/pair_dpd.txt b/doc/src/pair_dpd.txt index 9dd204ad2d..8d194bb092 100644 --- a/doc/src/pair_dpd.txt +++ b/doc/src/pair_dpd.txt @@ -36,7 +36,7 @@ pair_coeff 1 1 1.0 1.0 :pre [Description:] Style {dpd} computes a force field for dissipative particle dynamics -(DPD) following the exposition in "(Groot)"_#Groot. +(DPD) following the exposition in "(Groot)"_#Groot1. Style {dpd/tstat} invokes a DPD thermostat on pairwise interactions, which is equivalent to the non-conservative portion of the DPD force @@ -196,7 +196,7 @@ langevin"_fix_langevin.html, "pair_style srp"_pair_srp.html :line -:link(Groot) +:link(Groot1) [(Groot)] Groot and Warren, J Chem Phys, 107, 4423-35 (1997). :link(Afshar) diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt index fa90dc34e9..593765aa63 100644 --- a/doc/src/pair_snap.txt +++ b/doc/src/pair_snap.txt @@ -10,8 +10,7 @@ pair_style snap command :h3 [Syntax:] -pair_style snap -:pre +pair_style snap :pre [Examples:] @@ -20,17 +19,16 @@ pair_coeff * * InP.snapcoeff In P InP.snapparam In In P P :pre [Description:] -Pair style {snap} computes interactions -using the spectral neighbor analysis potential (SNAP) -"(Thompson)"_#Thompson20142. Like the GAP framework of Bartok et al. -"(Bartok2010)"_#Bartok20102, "(Bartok2013)"_#Bartok2013 -which uses bispectrum components +Pair style {snap} computes interactions using the spectral +neighbor analysis potential (SNAP) "(Thompson)"_#Thompson20142. +Like the GAP framework of Bartok et al. "(Bartok2010)"_#Bartok20102, +"(Bartok2013)"_#Bartok2013 which uses bispectrum components to characterize the local neighborhood of each atom in a very general way. The mathematical definition of the bispectrum calculation used by SNAP is identical to that used by "compute sna/atom"_compute_sna_atom.html. In SNAP, the total energy is decomposed into a sum over -atom energies. The energy of atom {i } is +atom energies. The energy of atom {i} is expressed as a weighted sum over bispectrum components. :c,image(Eqs/pair_snap.jpg) diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 2c1b20f4d3..ec21b7a02e 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -58,6 +58,7 @@ Pair Styles :h1 pair_meam pair_meam_spline pair_meam_sw_spline + pair_meso pair_mgpt pair_mie pair_momb diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index 6000a80976..8c9aa02e22 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -374,10 +374,9 @@ needed if new bonds (angles, dihedrals, impropers) will be added to the system when a simulation runs, e.g. by using the "fix bond/create"_fix_bond_create.html command. Using this header flag is deprecated; please use the {extra/bond/per/atom} keyword (and -correspondingly for angles, dihedrals and impropers) in the -read_data command instead. Either will pre-allocate space in LAMMPS - data structures for storing the new bonds (angles, -dihedrals, impropers). +correspondingly for angles, dihedrals and impropers) in the read_data +command instead. Either will pre-allocate space in LAMMPS data +structures for storing the new bonds (angles, dihedrals, impropers). 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conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright notice, - this list of conditions and the following disclaimer in the documentation - and/or other materials provided with the distribution. - * Neither the name of the University of California, Santa Barbara nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" -AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE -ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE -LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR -CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF -SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS -INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN -CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) -ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF -THE POSSIBILITY OF SUCH DAMAGE. - diff --git a/tools/moltemplate/README.TXT b/tools/moltemplate/README.TXT deleted file mode 100644 index 773464d01b..0000000000 --- a/tools/moltemplate/README.TXT +++ /dev/null @@ -1,61 +0,0 @@ - -- Description: -- - -Moltemplate is a cross-platform text-based molecule builder for LAMMPS. - - -- Typical usage: -- - -moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-vmd] system.lt - - -- Web page: -- - -Documentation, examples, and supporting code can be downloaded at: - - http://www.moltemplate.org -The most up-to-date version of moltemplate can be downloaded here. -(After download, you can unpack the archive using: - tar xzf moltemplate_2012-3-31.tar.gz -The date will vary from version to version.) - ----------------------------------------------------- ----------- INSTALLATION INSTRUCTIONS: ------------ ----------------------------------------------------- - -This directory should contain two folders: - src/ <-- location of all python and bash scripts - common/ <-- location of shared force fields and molecules - -The ``moltemplate.sh'' script and the python scripts that it invokes are -located in the ``src/'' subdirectory. You should update your PATH environment -variable to include this directory. - -If you do not know what a PATH environment variable is, read: - http://www.linfo.org/path_env_var.html -(I receive this question often.) - -It is also a good idea to set your MOLTEMPLATE_PATH environment variable to -point to the ``common/'' subdirectory. -(Force fields and commonly used molecules will eventually be located here.) - - -- Installation example --- - -Suppose the directory with this README.TXT file is located at ~/moltemplate. - -If you use the bash shell, typically you would edit your -~/.profile, ~/.bash_profile or ~/.bashrc files to contain the following lines: - export PATH="$PATH:$HOME/moltemplate/src" - export MOLTEMPLATE_PATH="$HOME/moltemplate/common" -If you use the tcsh shell, typically you would edit your -~/.login, ~/.cshrc, or ~/.tcshrc files to contain the following lines: - setenv PATH "$PATH:$HOME/moltemplate/src" - setenv MOLTEMPLATE_PATH "$HOME/moltemplate/common" - - -- Requirements: -- - -Moltemplate requires the Bourne-shell, and a recent version of python -(2.7, 3.0 or higher), and can run on OS X, linux, or windows (if a -suitable shell environment has been installed). - - -- License: -- - -Moltemplate is available under the terms of the open-source 3-clause BSD -license. (See LICENSE.TXT.) diff --git a/tools/moltemplate/examples/README.TXT b/tools/moltemplate/examples/README.TXT deleted file mode 100644 index e3602541c7..0000000000 --- a/tools/moltemplate/examples/README.TXT +++ /dev/null @@ -1,24 +0,0 @@ -These are examples for the "moltemplate" molecule builder for LAMMPS. -http://www.moltemplate.org - -Each directory contains one or more examples. - -Each example directory contains: - - images/ This folder has pictures of the molecules in the system - moltemplate_files/ This folder contains LT files and other auxiliary files - README_setup.sh Instructions for how to use moltemplate (executable) - README_visualize.txt Instructions for viewing in DATA/DUMP files in VMD - - ...and one or more LAMMPS input scripts with names like - - run.in.min - run.in.npt - run.in.nvt - -You can run these scripts using - lmp_linux -i run.in.npt -(The name of your lammps binary, "lmp_linux" in this example, may vary. - Sometimes, these scripts must be run in a certain order. For example - it may be necessary to run run.in.min to minimize the system before you can use run.in.npt, and later run.in.nvt. The README_run.sh file in each subdirectory - specifies indicates the order. These files have not been optimized.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README.TXT deleted file mode 100644 index 33eeddda6e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README.TXT +++ /dev/null @@ -1,28 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "MANYBODY" package. -# As of 2012-9, it is included by default, but this may change in the future. -# If lammps complains of a missing pair style enter "make yes-MANYBODY" -# into the shell before compiling lammps. For details see: -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -This is a relatively complex example containing two different types of -molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles. - -The cyclododecane molecule uses the -TraPPE force field for hydrocarbon chains. -The parameters for the TraPPE force field are -in a file named "trappe1998.lt" which should be -located in the MOLTEMPLATE_PATH. -(See moltemplate installation instructions.) - -The water solvent is implemented using the 3-body single-particle -coarse-grained "mW" water model: -Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016 - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh deleted file mode 100755 index 68acee49b9..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, system.in.sw -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh deleted file mode 100755 index cb4d908984..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh +++ /dev/null @@ -1,25 +0,0 @@ - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt - - # Here we just want to make sure that the "mW" atom type is assigned to - # number "1". It should be by default, so usually you can leave out - # -a "@atom:/WatMW/mW 1". - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg deleted file mode 100644 index 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I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/images/polymer.png b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/images/polymer.png deleted file mode 100644 index 304dbdeb9dfeb449299bd1df6b3804075acdaa59..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 53044 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zuBWrFUwqhVntg*sv1Ib*^rh?buZG7=bav|CI$`d=GbbV|g}Nl3S}mpsLH*Tvo`bbVCnoo(qTViOku2oD01TggQ9j2`X2}IiP93?L>C;=aoleM}U`Q2odgG93SrWw&xr=jwfZ~yJQ#QQ3a7_fs>M(dYa0KouHJ6=d5%}l$8V<#B1?B`Xr;eiB zou?O_5h!9eVwk4XVsKo|@=hH`!2Sb1qNC4bfa^qlR@KSEU z>=F%kW&h-(VrMCFPCY%5fq_A_#5JNMC9x#cD!C{%u_Tqj$iUD<*T7QOz%azn*viP# q3dA "HR" or "PR" - } - - # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 - - write_once("Data Dihedrals By Type") { - @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA - @dihedral:RCCR @atom:*R @atom:CA @atom:CA @atom:*R #"*R" <--> "HR" or "PR" - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # The corresponding command is: - # - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:Backbone harmonic 30.00 114 - angle_coeff @angle:Sidechain harmonic 30.00 123 - } - - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is - # dihedral_coeff dihedralType dihedralstylename K n d w (ignore "w") - - write_once("In Settings") { - dihedral_coeff @dihedral:CCCC charmm -0.5 1 -180 0.0 - dihedral_coeff @dihedral:RCCR charmm -1.5 1 -180 0.0 - } # write_once("In Settings") - - - # LAMMPS supports a large number of force-field styles. We must select - # which ones we need. This information belongs in the "In Init" section. - # (Hybrid styles used for portability. These choices can be overridden later.) - - write_once("In Init") { - # -- Default styles for "2bead" -- - # (Hybrid force fields were not necessary but are used for portability.) - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid charmm - pair_style hybrid lj/cut 11.0 - - # If charges are needed, (assuming biopolymers), try one of: - #dielectric 80.0 - #pair_style hybrid lj/cut/coul/debye 0.1 11.0 - # or (for short distances, below a couple nm) - #pair_style hybrid lj/charmm/coul/charmm/implicit 9.0 11.0 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 0.0 - } - - -} # 2beadFF - diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/monomers.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/monomers.lt deleted file mode 100644 index 98aece5b8f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/monomers.lt +++ /dev/null @@ -1,86 +0,0 @@ -# In this example, we define two types of molecules: "H" and "P", -# both containing two atoms, whose ids (names) are "ca" and "r", -# and whose atom-types vary. -# -# "H" molecules: "P" molecules: -# -# @HR @PR -# | | -# @CA @CA -# -# Eventually, we will connect multiple "H" and "P" molecules -# together to form a polymer, as shown below: -# -# @HR @HR -# | | -# _@CA_ _@CA_ -# ... -.@CA-' `-@CA-' ` ... -# | | -# @PR @PR -# -# The "H" and "P" molecules both share the same type of -# backbone atom ("CA"), but have their own custom "r" -# sidechain atoms with different properties: -# The "HR" atoms belonging to "H" molecules are attracted to each other. -# The "PR" atoms in "P" molecules are not. - - - - - -import "forcefield.lt" # defines "2beadFF" - - - - - -# Define the "H" monomer type ("H" <--> "hydrophobic") - -H inherits 2beadFF { - # atom-id(name) mol-id atom-type charge x y z - write("Data Atoms") { - $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 - $atom:r $mol:... @atom:HR 0.0 0.000 4.4000 0.0000000 - } - - write("Data Bond List") { - $bond:cr $atom:ca $atom:r - } - - # This will look up the bond-parameters according to atom type. - # Use "Data Bonds" instead if you prefer to assign the bond type manually: - # write("Data Bonds") { - # $bond:cr @bond:Sidechain $atom:ca $atom:r - # } - -} - - - -# Define the "P" monomer type ("P" <--> "polar") - -P inherits 2beadFF { - - # atom-id(name) mol-id atom-type charge x y z - write("Data Atoms") { - $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 - $atom:r $mol:... @atom:PR 0.0 0.000 4.4000 0.0000000 - } - - write("Data Bond List") { - $bond:CR $atom:ca $atom:r - } - - # This will look up the bond-parameters according to atom type. - # Use "Data Bonds" instead if you prefer to assign the bond type manually: - # write("Data Bonds") { - # $bond:cr @bond:Sidechain $atom:ca $atom:r - # } - -} - - - -# Note: The "..." in "$mol:..." tells moltemplate that this molecule may -# be a part of a larger molecule, and (if so) to use the larger -# molecule's id number as it's own. diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt deleted file mode 100644 index 5be93322d8..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt +++ /dev/null @@ -1,64 +0,0 @@ - -import "monomers.lt" # This defines the monomer types named "H" and "P" - - - -Polymer { - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - # (The "Data Atoms" in H and P must use "$mol:..." notation.) - - # This causes mon1,mon2,mon3,...,mon14 to share the same molecule counter - # because in the 2bead.lt file, the "..." in "$mol:..." preferentially looks - # for a counter of that type in a parent molecule or earlier ancestor. - - - # A polymer of alternating "H" and "P" monomers: - - mon1 = new P - mon2 = new P.rot(180.0, 1,0,0).move(3.2,0,0) - mon3 = new H.rot( 0.0, 1,0,0).move(6.4,0,0) - mon4 = new H.rot(180.0, 1,0,0).move(9.6,0,0) - mon5 = new H.rot( 0.0, 1,0,0).move(12.8,0,0) - mon6 = new H.rot(180.0, 1,0,0).move(16.0,0,0) - mon7 = new P.rot( 0.0, 1,0,0).move(19.2,0,0) - mon8 = new P.rot(180.0, 1,0,0).move(22.4,0,0) - mon9 = new P.rot( 0.0, 1,0,0).move(25.6,0,0) - mon10 = new H.rot(180.0, 1,0,0).move(28.8,0,0) - mon11 = new H.rot( 0.0, 1,0,0).move(32.0,0,0) - mon12 = new H.rot(180.0, 1,0,0).move(35.2,0,0) - mon13 = new P.rot( 0.0, 1,0,0).move(38.4,0,0) - mon14 = new P.rot(180.0, 1,0,0).move(41.6,0,0) - - - # Now, link the monomers together this way: - write("Data Bond List") { - $bond:backbone1 $atom:mon1/ca $atom:mon2/ca - $bond:backbone2 $atom:mon2/ca $atom:mon3/ca - $bond:backbone3 $atom:mon3/ca $atom:mon4/ca - $bond:backbone4 $atom:mon4/ca $atom:mon5/ca - $bond:backbone5 $atom:mon5/ca $atom:mon6/ca - $bond:backbone6 $atom:mon6/ca $atom:mon7/ca - $bond:backbone7 $atom:mon7/ca $atom:mon8/ca - $bond:backbone8 $atom:mon8/ca $atom:mon9/ca - $bond:backbone9 $atom:mon9/ca $atom:mon10/ca - $bond:backbone10 $atom:mon10/ca $atom:mon11/ca - $bond:backbone11 $atom:mon11/ca $atom:mon12/ca - $bond:backbone12 $atom:mon12/ca $atom:mon13/ca - $bond:backbone13 $atom:mon13/ca $atom:mon14/ca - } - - - # Use "Data Bonds" instead if you prefer to assign the bond types manually: - # write("Data Bonds") { - # $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca - # $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca - # : : : : - # } - -} # Polymer - - - -# Angle, dihedral and improper interactions between monomers will be generated -# automatically according to the instructions in the "force_field.lt" file. diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/system.lt deleted file mode 100644 index e3d8317aa0..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/system.lt +++ /dev/null @@ -1,36 +0,0 @@ -import "polymer.lt" - - -# Specify the periodic boundary conditions: -write_once("Data Boundary") { - 0 180.0 xlo xhi - 0 180.0 ylo yhi - 0 180.0 zlo zhi -} - - -# Create 27 polymers (=3x3x3) in a rectangular grid - -polymers = new Polymer [3].move(60.0, 0, 0) - [3].move(0, 60.0, 0) - [3].move(0, 0, 60.0) - - - - - - - - -# ----- everything below is optional: ----- -# Shift some of the polymers in the Z direction by a distance of 20.0 - -polymers[1][*][*].move(0,0,20) - -# We applied this move command to all the -# polymers in the middle slab (with constant X). -# More examples of applying the "move" command: - -polymers[*][1][*].move(20,0,0) -polymers[*][*][1].move(0,20,0) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/run.in.nvt deleted file mode 100644 index 35488d6590..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/run.in.nvt +++ /dev/null @@ -1,32 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 2.0 -dump 1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 300.0 300.0 5000.0 48279 -fix fxnve all nve - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 2500 # time interval for printing out "thermo" data - -run 20000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README.TXT deleted file mode 100644 index 15638c1536..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README.TXT +++ /dev/null @@ -1,19 +0,0 @@ -This is an example of how to build a polymer out of randomly-chosen monomers. -In this case, monomers will be chosen at random from two types -(denoted "2bead" and "3bead", although you can have as many types as you like). -You can also constrain the end-caps to be a particular type (eg "3bead"). - -The properties of the bonds connecting monomers (ie length, rigidity) will -be automatically determined, depending on the type of monomers at that location -in the polymer. The same is true for the 3-body angle, and 4-body dihedral -interactions. - - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_run.sh deleted file mode 100755 index 9343d763f7..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_run.sh +++ /dev/null @@ -1,14 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_setup.sh deleted file mode 100755 index acc5fbbaad..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/images/2bead.jpg b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/images/2bead.jpg deleted file mode 100644 index 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Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/images/polymer_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/images/polymer_LR.jpg deleted file mode 100644 index 5529fc74b9006e8f3e1e896a64f671c2ff902f40..0000000000000000000000000000000000000000 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be. - # The second argument "51" is the average interval between - # condensin anchors (IE the "loop size" in monomers.) - - - # Run moltemplate - - moltemplate.sh system.lt -a "@bond:stage1 1" \ - -a "@bond:stage2 2" \ - -a "@atom:Monomer/A 1" - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - # - # We used the "-a" command to set the variable @bond:condensin to "2" - # because we will refer to it later in the "run.in" LAMMPS input script. - # (Of coarse, LAMMPS knows nothing about moltemplate variables, - # so in that file we refer to it as dihedral type "1") - - mv -f system.in* system.data ../ - - # We also need the table of bond forces used during "stage 2". - # (Like the system.data and the various input scripts, this file is needed by - # LAMMPS, so we need to copy it to the directory where we will run the sim.) - cp -f table_bonds_stage2.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - - # Optional: - # Remove the "system.lt" file created by "generate_system_lt.py" - #rm -f system.lt - -cd ../ - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_visualize.txt deleted file mode 100644 index a5b46dc8a5..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_visualize.txt +++ /dev/null @@ -1,131 +0,0 @@ -NOTE: VMD DOES NOT ALLOW YOU TO VISUALIZE SYSTEMS WITH MANY BONDS ATTACHED - TO EACH ATOM. (IF IT DID, THE RESULTS WOULD BE UGLY ANWAY.) - -HOWEVER THIS MODEL ATTACHES APPROXIMATELY 60 BONDS TO EACH CONDENSIN ATOM. -IN ORDER TO PULL THE CONDENSIN MONOMERS TOGETHER. YOU MUST DELETE THOSE -BONDS (of type "1" or "2") FROM THE "system.data" FILE BEFORE YOU CARRY -OUT THE COMMANDS BELOW. (...And backup your "system.data" file. You'll need -all the bonds when you run the simulations.) - --------------- COLORS --------------- -In order to show how the polymer is distributed along the length of the -cylinder, I recommend to select the -Graphics->Graphical Representations -menu option, and select "Index" from the "Coloring Method" pull-down menu. - -After doing this, you can switch from a red-white-blue scheme, to a -rainbow ("jet") scheme, by selecting the Extensions->Tk Console menu option -and loading the "vmd_colorscale_jet.tcl" file located in the "images" directory. -------------------------------------------- - -First, if you have not done so, download and install VMD: - -http://www.ks.uiuc.edu/Research/vmd/ -http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD - - - ------- To view a lammps trajectory in VMD -------- - -The system coordinates are initialy stored in a LAMMPS' ".data" file. -(If that file was built with moltemplate, it will be named "system.data".) - -The first step is to view that file. -Then you should create a ".psf" file -(The .psf file is necessary after you run the simulation - for viewing trajectories.) - -1) Build a PSF file for use in viewing with VMD - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -You will see a snapshot of the system on the screen. -(presumably the initial conformation at t=0) - -2) - -Later once you have run a simulation, -to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file - (It usually has names like "traj.lammpstrj". It depends on how you saved it.) - If necessary, for "file type" select: "LAMMPS Trajectory". - (However VMD should recognize the file type by the file extension.) - Load it. - - - - - -##################### PERIODIC BOUNDARY CONDITIONS ##################### - If you are only simulating a single molecule and you are not - using periodic boundary conditions, then ignore everything below. -######################################################################## - - ---- A note on trajectory format: ----- -If the trajectory is the standard LAMMPS format, (aka a "DUMP" file with -a ".lammpstrj" extension), then it's a good idea when you run the simulation -to tell LAMMPS you want to store the information needed for showing periodic -boundary conditions. (Even if you are not using periodic boundaries. -It never hurts to include a tiny bit of extra information.) To do that, -I've been using this command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 traj.lammpstrj id mol type x y z ix iy iz - -(Also: it's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. I think this is needed -to wrap atom coordinates visually without breaking molecules in half. Again -you don't need to worry about this if you are not using periodic boundaries.) - - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5} - pbc box -shiftcenterrel {-0.5 -0.5 -0.5} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are 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zNA<35`1$d4HRJW?eIFu?51fwa=GowV+5Y5%Z`X@FBl_L<%6O)3IF*s=Gwa~{rY+Se zotgi_duIfv3a&Y>aBg44l0N}!Jf%HZ%6W3i>I%D7i)zr42ZPZ9=Bsb za)s38qG>?&lE6*}&#OUPh!x(ke1Pb5SA&we~AETU0llDGTg z^Nv+n7j_(KTCOP^rvOwTf5E&mVtsk8n3_ai>ORn8FWu0S$xgBt!$CUEwnY{Z+sLA z?cQU5z4qgR8~Z*;6!zI9DH`aAs=KcHds$4^|8;+LWk~Fq2IG6|GoeJCII1Rwh{mU diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl deleted file mode 100644 index 7434eca99e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/images/vmd_colorscale_jet.tcl +++ /dev/null @@ -1,87 +0,0 @@ - -proc lerpcolor { col1 col2 alpha } { - set dc [vecsub $col2 $col1] - set nc [vecadd $col1 [vecscale $dc $alpha]] - return $nc -} - -proc coltogs { col } { - foreach {r g b} $col {} - set gray [expr ($r + $g + $b) / 3.0] - return [list $gray $gray $gray] -} - -proc jet_tricolor_scale {} { - display update off - set mincolorid [expr [colorinfo num] - 1] - set maxcolorid [expr [colorinfo max] - 1] - set colrange [expr $maxcolorid - $mincolorid] - set colhalf [expr $colrange / 2] - for {set i $mincolorid} {$i < $maxcolorid} {incr i} { - set colpcnt [expr ($i - $mincolorid) / double($colrange)] - - # The following color definitions for "jet" sort-of came from: - #http://stackoverflow.com/questions/7706339/grayscale-to-red-green-blue-matlab-jet-color-scale - # but it was missing "green", so I inserted a green somewhere in the middle. - - # darkblue/violet 0.0 - set color0 { 0.08 0.0 0.77 } - - # blue 0.19 - set color1 { 0.0 0.0 1.0 } - - # cyan 0.34 - set color2 { 0.0 1.0 1.0 } - - # turquoise 0.4001 - set color3 { 0.0 1.0 0.78 } - - # green 0.445 - set color4 { 0.0 1.0 0.0 } - - # chartreuse 0.535 - set color5 { 0.875 1.0 0.0 } - - # yellow 0.69 - set color6 { 1.0 1.0 0.0 } - - # orange 0.73 - set color7 { 1.0 0.25 0.0 } - - # red 0.755 - set color8 { 1.0 0.0 0.0 } - - # darkred 1.0 - set color9 { 0.93 0.0 0.0 } - - if { $colpcnt < 0.19 } { - set nc [lerpcolor $color0 $color1 [expr $colpcnt/(0.19-0.0)]] - } elseif { $colpcnt < 0.34 } { - set nc [lerpcolor $color1 $color2 [expr ($colpcnt-0.19)/(0.34-0.19)]] - } elseif { $colpcnt < 0.4001 } { - set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.34)/(0.4001-0.34)]] - } elseif { $colpcnt < 0.445 } { - set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.4001)/(0.445-0.4001)]] - } elseif { $colpcnt < 0.535 } { - set nc [lerpcolor $color3 $color4 [expr ($colpcnt-0.445)/(0.535-0.445)]] - } elseif { $colpcnt < 0.69 } { - set nc [lerpcolor $color4 $color5 [expr ($colpcnt-0.535)/(0.69-0.535)]] - } elseif { $colpcnt < 0.73} { - set nc [lerpcolor $color5 $color6 [expr ($colpcnt-0.69)/(0.73-0.69)]] - } elseif { $colpcnt < 0.755} { - set nc [lerpcolor $color6 $color7 [expr ($colpcnt-0.73)/(0.755-0.73)]] - } else { - set nc [lerpcolor $color7 $color8 [expr ($colpcnt-0.755)/(1.0-0.755)]] - } - - # set nc [coltogs $nc] - foreach {r g b} $nc {} - puts "index: $i $r $g $b -- $colpcnt" - display update ui - color change rgb $i $r $g $b - } - display update on -} - -jet_tricolor_scale - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh deleted file mode 100755 index c23b222fa1..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_how_to_generate_system_lt.sh +++ /dev/null @@ -1,19 +0,0 @@ - # First, rescale and interpolate the positions - # where the monomers will be located. (This step is not needed - # if the coords_orig.raw file already has correct coordinates.) - # The first argument, 32768 is the number of atoms in the desired file. - # The second argument, 1.6198059 = 4.25^(1/3), tells interpolate_coords.py - # to multiply all the coordinates (scale them up) by 1.6198059. - - ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw - - # Then, build the "system.lt" file - - ./generate_system_lt.py 32768 51 < coords.raw > system.lt - - # 32768 is the number of monomers in the polymer - # (which may be different from the number of coordinates - # in the "coords_orig.raw" file) This number will vary - # depending on how long you want the polymer to be. - # The second argument "51" is the average interval between - # condensin anchors (IE the "loop size" in monomers.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt deleted file mode 100644 index 1d30ceb170..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt +++ /dev/null @@ -1,57 +0,0 @@ ----- Andrew's comments ---- - -The two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section. - -For the 10nm model, - n=128000, - L=200, - U(alpha)=5*(1 - cos(alpha)) - bond_length=1.0 (=10nm) - sigma=1.0 (particle radius = 10nm) - -30nm-fiber model details: -"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level." - -I interpret this to mean that, for the 30nm model, - n=128000/4.25~=30117 - L=200/4.25~=47 - U(alpha)=1.17647*(1 - cos(alpha)) (5/4.25=1.17647) -To increase the volume by a factor o 4.25, originally I thought I should increase the "sigma" parameter from 1.0 to 4.25^(1/3)~=1.6198. But I suspect that the bond-lengths between monomers should be fixed at 1.0. If that is the case, then, perhaps I should increase "sigma" from 1.0 to 4.25^(1/2)~=2.061552, and keep the bond-length fixed at 1.0 (which in the units used by thsi paper, corresponds to 10nm). (That would increase the volume of a cylinder of radius "sigma" and length="bond-length" by a factor of 4.25) - bond_length=1.0 (10nm again) - sigma=2.061552 (Yes, this is less than 3.0<-->30nm. See below.) - - - - ---- Excerpts from the Supplemental section of Naumova et al Science 2013 --- - -From p. 18 of the supplemental materials section of Naumova et al Science 2013. - - (This section was probably written by Maxim Imakaev.) - - In vivo, the structure of the chromatin fiber can be complicated and many details remain unknown, particularly in metaphase. Given this uncertainty, we simulated chromatin as a homogeneous “beads-on-a-string†polymer fiber. We consider a 10nm fiber, as the pervasiveness of the 30nm fiber in vivo has become increasingly contested. In our simulations, 77Mb is represented by a densely-packed 10nm fiber of 128,000 monomers. Each monomer represents a 10nm-sized DNA-histone complex containing 3 nucleosomes (around 600bp). The fiber has a persistence length of 4 monomers (~2.4Kb), which is based on earlier estimates of 5-10 nucleosomes for interphase (14). Those estimates arise from the assumption that 5-10 linker DNA fragments, each of 20-40bp, can collectively provide flexibility equal to that of the 150bp persistence length of DNA. Binding of proteins to the linker DNA (e.g. histone H1) and interactions between neighboring nucleosomes can further constrain dynamics, requiring more linkers to provide the persistence length. Due to the tight packing of nucleosomes in metaphase, we use the upper limit of this range, i.e. 12 nucleosomes. - For the consecutive loops on a scaffold model (the final folded state model with the best agreement with Hi-C data), we also performed simulations with a more flexible 10nm fiber, or with a 30nm fiber, and found similar results. The more flexible 10nm fiber was modeled by decreasing persistence length to 1.8 monomers. The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level. We note that a classic model of a 30nm fiber is much less dense than a compact metaphase chromosome. A textbook model of a 30nm fiber assumes packing of about 6 nucleosomes per 10nm of fiber length. This model predicts that only 28% of the volume of the fiber (a 30nm-diameter cylinder) is occupied by nucleosomes, assuming a nucleosome shell volume of 328 nm^3. This is much less than the estimated 30-50% density of nucleosomes in a metaphase chromosome, assuming a diameter of 600nm, a packing density of 50-70 Mb/um, and the same nucleosome volume. (See also (15), which gives an estimate of 0.14-0.18 pg/μm for DNA only, and would give about twice the density if DNA is counted with nucleosomes). As follows, these fibers would have to interdigitate, and fill in gaps within each other. We account for this overlap by assuming the effective diameter of the fiber to be less than 30nm. The effective diameter was chosen to make the volume of the fiber equal the total volume of all the nucleosomes. - - We accounted for topoisomerase II activity by allowing chromatin fibers to pass through each other, while still having excluded volume interactions. This was achieved by using a soft-core Lennard-Jones potential with 1kT energy cost for monomer overlap (see below). This allows for changes in the topological state of a chromosome that are known to occur during compaction in vivo. - -Our simulations of a two-step folding process show that Hi-C data for mitotic chromosomes is consistent with a linearly compressed array of consecutive chromatin loops. Whereas mechanisms for formation of consecutive chromatin loops have been proposed, the process of axial compression is less understood. Chromatid compression cannot be accomplished by increased chromatin-chromatin affinity alone, as this would lead to condensation into a globular geometry (14, 16, 17). However, mechanisms which locally compress the fiber of loop bases naturally allow for anisotropic compression into a shorter and thicker fiber, with the same width regardless of chromosome length (18). Differences in the duration or efficiency of the first and second stages of chromosomal condensation provide a natural mechanism for condensation-related proteins to separately affect mitotic chromosome length and width (19). We also note that the axis of loop-bases in our two-stage model does not necessarily form a continuous and rigid scaffold (Figure S26). As follows, we remain agnostic about the molecular details of the chromosomal scaffold, which might for example be formed by a network consisting of protein-protein and/or protein-DNA interactions (20). - - 1. Polymer simulations - - To perform Langevin dynamics polymer simulations we used OpenMM, a high-performance GPU-assisted molecular dynamics API (21, 22). To represent chromatin fibers as polymers, we used a sequence of spherical monomers of 1 unit of length in diameter. Here and below all distances are measured in monomer sizes, set to be 10nm unless specified otherwise. Neighboring monomers are connected by harmonic bonds, with a potential U = 100*(r - 1)^2 (here and below in units of kT). Polymer stiffness is modeled with a three point interaction term, with the potential U = 5*(1 - cos(alpha)), where alpha is the angle between neighboring bonds. All monomers interact via either a shifted Lennard-Jones (LJ) repulsive potential, or an attractive Lennard-Jones potential. At high densities in a confined volume, the details of the inter-monomer interactions become negligible due to screening (23), and we therefore used the computationally efficient shifted LJ potential. The shifted LJ potential allows for a short-range repulsion by truncating the LJ potential at its minimum and shifting the minimum to zero: U = 4 * (1/r^12 - 1/r^6) + 1, for r<2^(1/6); U=0 for r > 2^(1/6). The shifted LJ potential is one of the most computationally efficient repulsive potentials due to a very short cutoff radius. - - To allow chain passing, which represents activity of topoisomerase II, we softened the shifted LJ potential by truncating the interaction energy at Ecutoff = 1 kT. At energies more than 0.5 Ecutoff, the LJ potential was softened via: Usoftened = 0.5 * Ecutoff * (1 + tanh(2*U/Ecutoff - 1)). To avoid numerical 19instabilities in the calculation of U at r ~ 0, the interaction radius r was truncated at r=0.3 via: rtruncated = (r^10 + (0.3)^10)^0.1, which introduced negligible shift in a final softened potential. For an attractive LJ potential, we used: U = 4 * e * (1/r^12 - 1/r^6), with e = 0.46 kT, slightly below the theta-temperature. The attractive potential was similarly softened at 2 kT and cut off at r=2.5. Unless noted, we used a softened shifted LJ repulsive potential. - - Polymer models were visualized using Pymol and Rasmol. For images with loop bases highlighted, a base of each loop and 3 monomers surrounding it in each direction were labeled in red. - - SECTIONS 2-5 SKIPPED - -6. Two-stage process: linear compaction - axial compression - -To simulate the two-stage process of metaphase chromosome folding, we used the 30nm fiber representation described above for its computational efficiency. Simulations were initialized from 30000 monomer fractal globule conformations; fractal globule is a model for interphase chromatin organization. First, random consecutive loops with L=100 monomers (see above) were introduced, and anchors of neighboring loops were brought together using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. To avoid abrupt motion of the loop anchors, the force was gradually turned on over the first -300000 timesteps, with k linearly increasing in time from 0 to 10 kT. We used softened shifted repulsive LJ potential for inter-monomer interaction. - -Upon completion of linear compaction, axial compression was initiated. This involves following changes: the repulsive LJ force is replaced with an attractive LJ force for all monomers, and the chromosomal core of loop anchors is homogeneously compressed. To achieve the latter, all anchor pairs separated by less than 30 anchors were attracted via a potential U = step(d-3) * abs(d-3) * 10 kT, which implements a constant attractive force between two anchors if they are separated by a distance larger than 3. The interactions between neighboring loop anchors were kept throughout this process. - -To obtain the contact map from this simulation, 50 independent runs of 1.5e7 timesteps were performed, and 250 conformations were collected from the second half of each run. The contact map was calculated from all conformations of all runs at a 30-monomer resolution, and was further averaged over three 10000-monomer blocks along the diagonal of the heatmap. The latter was done to show contact map at a relevant length scale (0 to 25 Mb), and to achieve a better averaging of the contact map. - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh deleted file mode 100755 index aed66719f0..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh +++ /dev/null @@ -1,8 +0,0 @@ - - -for ((i=0; i<60; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` 0 0; done - -echo 61 3.0 0 -5 - -for ((i=61; i<=4000; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` `echo "($i-60)*0.5"|bc` -10; done - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt deleted file mode 100644 index f8dfea089b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt +++ /dev/null @@ -1,47 +0,0 @@ -# This file contains the definition of a molecule named "CondensinMonomer". -# (This particular molecule contain only one atom, but that is up to you.) -# Later, multiple CondensinMonomers can be connected together to build a molecule. - - - -CondensinMonomer { - - # atom-id mol-id(ignore) atom-type q x y z - - write("Data Atoms") { - $atom:a $mol @atom:A 0.000 0.00000 0.00000 0.00000 - } - - # (The x y z positions will be changed later with move commands - # You can spedify charge and other properties by changing the atom_style.) - - - - # atom-type mass - - write_once("Data Masses") { - @atom:A 1.0 - } - - # pairwise interactions (between non-bonded atoms): - # - # U(r) = 4*eps*((r/sig)^12 - (r/sig)^6) - # - # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0 - # - # atom-type atom-type pair_style epsilon sigma - - write_once("In Settings") { - # I usually use sigma = 2^(-(1/6)), with a cutoff of 1 - #pair_coeff @atom:A @atom:A lj/cut 1.0 0.8908987181403393 1.0 - # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0 - # with a cutoff of 2^(1/6). Here we are trying to reproduce his results. - # 10nm fiber - #pair_coeff @atom:A @atom:A lj/cut 1.0 1.0 1.122462048309373 - # 30nm fiber (4.25^(1/2)=2.0615528128088303) - #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349 - # 30nm fiber (4.25^(1/3)=1.6198059006387417) - pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708 - } - -} # CondensinMonomer diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw deleted file mode 100644 index 9137c70616..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw +++ /dev/null @@ -1,32768 +0,0 @@ --25.8563 0.5868639 -10.5686 --26.7104 0.5123159 -10.988 --26.6472 -0.3489721 -10.3989 --27.477 0.09032793 -9.96323 --27.5656 0.5432849 -9.07679 --26.9532 1.30193 -9.02479 --27.7767 1.68179 -8.50491 --28.3972 2.40457 -8.91213 --28.6132 3.17136 -9.43966 --29.5915 2.93084 -9.73989 --29.9486 2.90331 -8.78678 --29.5668 3.82558 -8.58056 --29.4603 4.69627 -9.07626 --29.3895 5.66981 -9.03451 --30.1683 5.95262 -9.57885 --29.7252 6.82771 -9.62399 --29.3815 6.72967 -10.6049 --29.3359 7.11535 -11.5251 --28.6608 7.01853 -12.2411 --29.4269 7.23933 -12.8807 --28.8974 7.95352 -13.1355 --28.0615 8.41522 -13.369 --28.0899 7.83209 -14.2049 --28.9177 7.60378 -14.7609 --28.5783 7.72824 -15.6631 --28.8091 8.6176 -15.7699 --27.8292 8.72143 -15.4435 --27.0719 9.11061 -15.8328 --27.6533 9.78633 -16.3367 --27.7805 10.078 -15.4008 --27.4267 11.0102 -15.2806 --26.759 11.2425 -15.9727 --25.8124 10.7779 -16.0688 --25.9429 9.74176 -16.1052 --25.4567 8.84701 -16.0595 --25.0517 8.38721 -16.808 --24.4227 9.04521 -17.207 --23.8866 9.76185 -17.5133 --24.3909 10.0475 -16.6904 --25.0046 9.89792 -16.0027 --24.2884 10.043 -15.2759 --23.7492 10.8581 -14.9341 --23.4663 10.2023 -14.2305 --22.567 9.78524 -14.4336 --22.3801 10.3667 -13.6503 --22.207 11.2232 -14.0766 --22.1804 11.7239 -14.9411 --21.7644 12.6471 -14.7781 --20.9193 12.8327 -14.2212 --20.6343 13.0464 -15.1856 --20.0922 13.5451 -14.5286 --19.2983 13.914 -15.0082 --19.4023 13.0675 -15.5298 --18.5232 13.3107 -15.1504 --18.7586 12.7611 -14.334 --18.131 13.2514 -13.8647 --17.6729 12.5626 -13.1865 --16.7235 12.2766 -12.9417 --16.4151 12.9808 -12.2597 --16.515 12.6115 -11.3464 --17.2797 13.2961 -11.2699 --18.0935 13.8348 -11.2771 --19.1087 14.0856 -11.266 --20.0859 13.9469 -11.2803 --20.6702 13.1886 -11.171 --21.1132 13.6779 -10.4824 --20.7554 14.0923 -9.66475 --20.0092 13.3717 -9.46904 --20.2154 12.4286 -9.67692 --20.3212 12.0637 -10.6268 --20.6477 11.3656 -11.2997 --19.6829 11.205 -11.3344 --19.8476 11.8356 -12.123 --20.6059 11.9227 -12.7203 --19.6468 11.9213 -13.2611 --19.1986 11.5456 -14.0954 --19.4092 11.422 -15.1036 --18.97 10.6398 -15.5632 --19.2307 10.3891 -16.4246 --19.7998 9.63451 -16.5879 --19.0267 9.23752 -17.0947 --18.9718 8.51511 -16.4976 --18.5581 8.14381 -15.6756 --17.8601 8.72615 -16.1132 --16.8864 8.95457 -16.1283 --17.2573 8.65394 -17.0059 --16.8834 8.877 -17.9317 --16.9804 7.93611 -17.8517 --16.3517 7.18904 -18.1058 --15.44 7.46366 -18.4049 --14.6079 8.00931 -18.3901 --13.993 7.99908 -19.2032 --14.6716 7.33714 -19.1401 --15.2908 6.5047 -19.3095 --15.7928 5.64885 -19.0565 --14.9593 5.79763 -18.5547 --14.8818 5.10065 -19.2857 --14.9343 4.63209 -20.1751 --14.819 3.75787 -19.7859 --14.9014 2.77884 -19.7258 --15.8254 2.34137 -19.8546 --16.7518 2.11938 -19.9102 --17.2858 1.38873 -19.6316 --17.6051 2.23194 -19.3101 --17.4759 2.2122 -18.2935 --16.555 1.90863 -17.996 --16.3599 1.18543 -17.2873 --16.6597 0.2817609 -17.0068 --17.4192 -0.1762871 -16.5829 --17.5676 0.3030899 -15.6993 --18.4786 0.2816979 -16.1894 --19.3873 -0.03042487 -15.8965 --19.1305 -0.9198991 -16.3767 --18.8053 -1.89678 -16.5631 --17.8952 -2.29912 -16.367 --17.881 -1.7091 -15.4693 --18.034 -2.7152 -15.2978 --17.6676 -3.55164 -14.8756 --16.7023 -3.52134 -15.1619 --15.9315 -4.17398 -15.1337 --15.0123 -4.0393 -14.7833 --14.3289 -4.18259 -14.1178 --14.8199 -3.5703 -13.5025 --14.0673 -3.45279 -12.9118 --13.8652 -2.4677 -12.6746 --14.7013 -2.51433 -12.1349 --14.7591 -1.57501 -12.6047 --14.3849 -0.7913011 -12.8965 --15.0335 -0.6417921 -12.0814 --15.9264 -1.16147 -11.9717 --15.4966 -1.75734 -11.2786 --16.3186 -1.89513 -10.7004 --17.3447 -1.99074 -10.7706 --16.8078 -2.28381 -11.5947 --17.5234 -2.81286 -12.0644 --18.1535 -2.10741 -11.7565 --19.0461 -2.18436 -11.3109 --18.9286 -1.33458 -11.7392 --18.6673 -1.3773 -12.7462 --18.9847 -2.20517 -13.2055 --19.0146 -1.52805 -13.9914 --19.5602 -1.22894 -14.7766 --19.9174 -0.6614531 -13.9545 --19.3542 0.1054139 -14.1998 --20.0903 0.7562789 -14.2155 --20.2834 1.58939 -14.6348 --19.7527 2.45077 -14.9298 --20.7223 2.72193 -15.1458 --20.74 2.42061 -15.9961 --19.8152 2.19964 -16.3204 --18.971 2.3405 -15.7096 --18.6579 3.23116 -16.186 --17.7978 3.59352 -16.3547 --16.97 4.12994 -16.4791 --16.5011 3.5915 -15.7777 --16.0202 3.89081 -14.8962 --15.6429 3.25724 -14.3553 --14.7397 3.4752 -14.0485 --14.7642 3.81665 -13.1634 --14.4103 3.11518 -12.5644 --14.1883 3.73765 -11.7934 --14.3687 4.55216 -11.3856 --14.3268 4.88789 -12.3038 --15.1957 5.38065 -12.2756 --15.6408 5.01672 -13.0703 --15.754 4.13848 -12.5652 --16.3934 3.81218 -11.8968 --17.3731 3.98553 -11.5679 --17.384 4.61053 -12.3523 --17.0088 4.58629 -13.3268 --16.9114 5.16535 -14.0992 --16.9721 4.49621 -14.7963 --17.4023 3.56368 -14.6457 --18.2437 3.01085 -14.8456 --18.9477 3.16093 -14.2124 --19.6747 3.18298 -13.6077 --19.7802 2.66669 -12.7379 --20.4554 2.80231 -11.9906 --20.4431 2.28754 -11.1622 --21.1143 2.59765 -10.4807 --20.9793 1.72854 -10.0128 --21.0842 1.50483 -11.0246 --20.9463 1.76967 -12.0029 --21.5215 1.65595 -12.8724 --20.7484 1.53806 -13.5953 --21.5147 1.8493 -14.0826 --22.1459 1.33063 -14.7072 --22.9431 1.84812 -14.4744 --22.7432 1.55197 -13.5012 --22.5353 0.9422309 -12.7665 --23.4761 0.6851639 -12.5404 --23.8994 1.26011 -11.8804 --24.8117 1.00207 -12.25 --24.7453 0.6228869 -11.2856 --24.4099 1.46353 -10.7859 --24.2156 1.08345 -9.92118 --23.9937 2.01383 -9.72414 --23.8821 1.55967 -8.80694 --23.1616 1.83299 -8.1557 --22.9368 0.9799999 -7.79402 --22.7938 1.01153 -6.77103 --22.282 1.33482 -6.03303 --21.7229 1.39943 -6.76258 --21.5632 2.28103 -7.17858 --22.1153 2.04263 -7.95071 --21.1521 1.81223 -7.9383 --20.2267 1.89201 -7.51006 --20.4022 2.54211 -8.20325 --20.1076 3.39324 -7.89601 --19.5829 3.63982 -7.07314 --20.4682 4.13108 -7.05735 --21.4609 4.07088 -7.26429 --22.4326 4.22327 -6.95141 --22.893 4.43111 -6.15759 --23.7141 4.5535 -5.56708 --23.7779 5.31258 -6.18703 --23.8107 5.5558 -5.2089 --24.1892 5.16575 -4.31158 --24.2642 4.19842 -4.181 --24.2279 3.45123 -4.79567 --23.4687 2.77491 -4.99256 --23.0143 2.26585 -4.25556 --22.2432 2.16176 -4.87894 --21.7419 1.2533 -4.75704 --22.0968 1.21416 -3.8024 --22.7806 0.5350559 -4.01422 --23.6328 0.2559729 -4.35221 --24.0303 -0.3617141 -3.7317 --24.9241 -0.5948691 -3.83129 --25.6046 -1.01985 -4.47234 --26.5494 -0.6524121 -4.43946 --26.4332 -0.2285731 -3.51306 --26.922 0.4146309 -3.98824 --26.4263 0.8423219 -3.24398 --25.4875 0.9672159 -3.0102 --24.7855 0.3162459 -3.03382 --24.9032 -0.1652891 -2.20006 --24.1983 0.3436869 -1.65527 --24.2367 -0.1167971 -0.8324459 --23.3077 -0.04702097 -0.4668039 --23.1737 -0.7292341 0.2001991 --22.5559 -1.46595 0.4460061 --21.577 -1.35345 0.2161661 --20.8363 -1.9097 -0.1096419 --20.7858 -1.61539 -1.07873 --21.4913 -2.36956 -0.8332489 --22.0615 -1.61814 -1.21159 --22.6785 -1.58587 -2.02932 --22.7663 -2.63773 -2.08106 --23.7854 -2.85467 -2.09393 --24.4557 -2.43234 -2.47204 --25.0568 -1.88463 -3.05873 --25.9844 -1.50836 -2.92654 --26.2935 -2.2406 -3.56529 --25.8251 -2.26259 -4.43451 --26.2848 -2.88835 -5.07604 --25.5881 -2.8131 -5.77061 --25.9173 -1.98419 -5.91531 --25.277 -2.31206 -6.55531 --24.5189 -1.64248 -6.34188 --24.4214 -0.9918181 -7.13427 --24.1118 -0.7030901 -8.02954 --23.5344 -0.8902171 -8.84978 --22.9726 -1.68293 -8.90733 --22.2013 -1.96503 -9.50532 --21.3167 -2.39383 -9.55061 --20.3198 -2.15525 -9.52206 --19.4324 -2.51221 -9.13619 --19.1059 -2.8896 -10.0447 --19.506 -3.69665 -10.5051 --20.3179 -4.18677 -10.3733 --21.1743 -4.01533 -10.9126 --21.298 -4.49088 -11.774 --20.2387 -4.52844 -11.5665 --20.025 -5.19714 -12.1984 --20.0741 -5.31846 -13.2354 --20.1441 -4.34337 -13.4481 --20.4303 -4.25003 -14.3514 --21.0711 -3.57061 -14.0453 --21.8848 -3.75512 -13.5328 --22.8333 -3.96238 -13.6698 --23.0963 -4.29805 -12.7972 --23.897 -4.26723 -12.2585 --23.7472 -3.32062 -12.0912 --24.039 -2.43183 -11.8307 --24.1953 -1.43199 -11.9438 --23.5045 -1.71444 -12.517 --22.8381 -1.75465 -11.8201 --21.9794 -1.50973 -11.4719 --21.3081 -2.27073 -11.6703 --21.4259 -1.65348 -12.4337 --21.4072 -0.6430501 -12.7374 --21.2197 -1.15077 -13.5402 --21.4653 -1.61533 -14.3711 --21.678 -2.3134 -15.1053 --21.761 -1.80632 -15.8858 --22.3001 -2.39992 -16.4375 --21.8204 -3.30329 -16.4608 --22.7742 -3.17108 -16.1462 --23.0109 -4.12131 -16.396 --22.8974 -4.42068 -17.3218 --22.1833 -3.684 -17.5638 --22.0104 -2.63463 -17.5245 --22.3573 -1.72001 -17.4698 --22.6746 -1.38056 -18.3316 --21.701 -1.1273 -18.1019 --21.3841 -0.2681041 -17.7462 --20.8202 0.5212819 -17.5229 --20.7075 0.6440079 -16.5444 --20.3167 -0.3074361 -16.4489 --20.5917 -0.8066811 -15.6528 --20.3695 -1.45208 -16.4174 --20.322 -1.19686 -17.4115 --19.4338 -0.8807341 -17.9648 --18.7188 -1.56991 -17.9256 --18.0042 -2.10615 -18.4145 --17.217 -1.69111 -18.8235 --16.2306 -1.41386 -18.5311 --16.7092 -0.9373331 -17.9111 --16.4979 -1.22498 -16.9822 --15.8415 -0.7155781 -16.33 --16.0524 -1.64982 -16.0909 --16.0128 -1.34105 -15.1715 --15.6615 -2.09726 -14.6692 --15.7354 -1.26878 -14.055 --16.0778 -2.01875 -13.5013 --15.9748 -3.09989 -13.4163 --16.1937 -4.0262 -13.2199 --15.4769 -4.06166 -12.555 --15.7424 -4.9739 -12.405 --14.9714 -4.94772 -13.0002 --15.3565 -4.93115 -13.9477 --16.1099 -5.42589 -14.4363 --15.6769 -6.23915 -14.6239 --15.246 -5.98584 -13.7634 --14.6791 -5.83302 -14.4935 --14.4311 -5.99171 -15.4273 --13.591 -6.59059 -15.5913 --12.9453 -7.1745 -16.1371 --12.568 -6.26884 -16.5108 --11.6704 -6.64677 -16.5889 --11.2363 -6.5454 -15.7211 --10.6347 -5.81869 -15.9475 --10.0673 -5.08615 -15.5708 --9.45484 -4.91716 -14.7951 --8.75531 -4.93882 -14.1485 --8.40791 -4.1225 -14.7833 --9.14234 -3.81697 -14.2233 --9.77868 -4.5475 -13.8726 --10.0638 -4.62782 -12.9383 --10.4512 -3.63414 -12.8536 --11.0145 -3.87285 -11.9944 --10.0697 -3.81642 -11.6787 --9.31059 -4.30305 -11.26 --9.60032 -5.16846 -10.8412 --9.34082 -6.08307 -11.3031 --10.0144 -6.29671 -11.9917 --10.9442 -6.62142 -11.6513 --10.6611 -6.17844 -10.747 --11.6936 -6.10385 -10.6628 --11.5512 -6.26953 -9.73332 --12.0704 -7.02388 -9.51283 --11.4924 -7.47781 -10.1873 --11.1993 -7.43765 -11.1675 --12.1786 -7.27366 -10.9058 --13.1519 -7.2406 -10.5898 --13.6418 -7.28857 -11.4881 --13.5321 -8.25764 -11.6171 --14.2794 -8.84029 -11.7908 --13.6941 -8.99123 -12.5348 --14.1924 -9.78237 -12.7769 --14.6249 -10.3013 -13.5206 --14.3375 -11.2162 -13.6007 --13.5142 -11.1185 -14.1652 --12.5665 -11.3487 -14.1106 --11.8236 -11.9771 -14.3079 --11.394 -11.8163 -15.2164 --12.2585 -11.5803 -15.5423 --12.0044 -12.1814 -16.2783 --12.116 -11.7947 -17.174 --11.8405 -10.7974 -16.9867 --11.4812 -10.1428 -17.6056 --12.0887 -10.7471 -18.0865 --12.3105 -10.9978 -19.0697 --11.4504 -11.527 -18.9875 --10.5527 -11.2132 -19.4602 --10.5049 -10.2766 -19.2505 --10.4926 -10.2592 -18.2383 --9.96593 -9.93874 -17.4711 --8.98651 -10.233 -17.2828 --8.23076 -10.7276 -16.8663 --7.69255 -11.5365 -16.4764 --7.04511 -10.9534 -16.9666 --7.57158 -10.5399 -17.6979 --7.3741 -10.7509 -18.6718 --7.95722 -10.6033 -19.4512 --8.4977 -10.7575 -20.3146 --8.9983 -11.6007 -20.4842 --8.85562 -11.3792 -21.4364 --8.02492 -10.9297 -21.2218 --7.10975 -11.2055 -21.0615 --6.36105 -10.565 -20.9116 --7.07769 -9.84954 -20.876 --7.5931 -9.45155 -21.6635 --8.37761 -9.79051 -22.2354 --8.40777 -10.5986 -22.9075 --7.50114 -10.7609 -23.3428 --8.27201 -10.6911 -23.9728 --8.51983 -11.2028 -24.8071 --9.50126 -11.468 -25.0398 --9.8036 -10.5247 -25.2166 --9.80368 -11.1068 -26.0207 --9.06524 -11.337 -26.6722 --8.25793 -10.6206 -26.4318 --8.30776 -9.93345 -25.697 --8.54232 -9.00526 -25.8649 --8.68932 -8.4119 -25.0727 --9.11495 -7.70466 -25.6204 --8.89314 -6.76075 -25.8332 --9.63848 -6.21479 -25.4451 --9.90435 -5.35585 -25.9436 --10.286 -4.89325 -26.7268 --10.0949 -4.03774 -27.2203 --10.5785 -3.15085 -27.5332 --10.3264 -2.18899 -27.3749 --11.3071 -1.83547 -27.477 --11.0284 -2.1312 -28.4142 --10.5218 -2.40206 -29.2192 --11.4386 -2.85941 -29.2217 --11.7134 -2.42087 -30.0074 --12.5133 -2.94645 -30.3289 --13.3245 -3.45081 -30.1944 --12.6231 -3.87517 -29.6183 --13.2653 -4.14952 -28.9035 --13.5664 -3.70777 -28.0554 --14.3033 -3.36063 -27.4786 --14.5378 -3.87703 -26.5963 --15.5347 -3.94854 -27.021 --15.43 -2.90776 -26.9528 --15.0983 -2.34711 -27.7501 --15.8232 -2.5726 -28.3329 --16.691 -3.08293 -28.5635 --17.0077 -2.91261 -27.6673 --17.9846 -3.26305 -27.8179 --18.8816 -2.96541 -27.3956 --19.8258 -3.00054 -27.4892 --20.2731 -3.6932 -26.974 --21.0432 -3.71531 -26.4228 --22.0423 -3.58205 -26.3708 --22.2475 -4.41891 -26.9783 --22.7614 -3.68557 -27.1679 --23.3486 -2.99866 -26.6913 --23.3934 -3.3804 -25.8036 --24.3682 -3.6321 -25.579 --24.1188 -4.22707 -26.379 --25.0067 -3.70569 -26.4685 --24.3258 -3.06929 -26.4077 --24.7793 -2.28548 -26.1638 --23.8414 -1.85395 -26.3087 --24.1964 -1.43747 -25.4912 --24.2769 -1.18498 -24.5353 --24.4843 -0.2016161 -24.593 --23.5664 0.3086119 -24.5668 --23.2719 -0.3460051 -23.9883 --22.4987 -0.8680051 -23.4815 --22.1155 -1.4125 -22.7351 --22.784 -1.16018 -22.0382 --23.6298 -1.76748 -22.0793 --23.8022 -1.47638 -23.0535 --24.5079 -2.10188 -22.6156 --25.2085 -2.8521 -22.6358 --25.6327 -3.43621 -21.8898 --24.6709 -3.66382 -21.8703 --24.1058 -4.3945 -22.2365 --24.6879 -4.2968 -23.0118 --23.8328 -3.80287 -23.1386 --23.0237 -3.57034 -22.5497 --22.3468 -3.92298 -23.2242 --21.5371 -4.25193 -22.6711 --20.7385 -3.72843 -22.3017 --19.7313 -3.73469 -22.1907 --19.7719 -3.03947 -22.8797 --20.609 -2.94401 -23.3899 --21.5685 -2.7852 -23.3197 --21.9797 -2.04976 -23.7793 --21.1369 -1.83748 -24.2499 --20.3198 -1.39421 -23.8686 --19.9618 -0.4840651 -23.5973 --20.3029 -0.4283571 -22.7109 --19.3745 0.003753084 -22.7948 --18.5246 -0.06300757 -22.2009 --18.403 0.7198969 -22.7784 --19.0691 0.9318659 -23.5268 --19.9428 1.32639 -23.8487 --19.7276 1.94972 -24.6686 --19.4553 0.9763519 -24.8638 --19.6463 0.1258659 -25.2377 --19.7933 -0.1393001 -26.2108 --18.9664 -0.8306961 -26.3255 --19.0494 -0.9137051 -25.4034 --18.3153 -1.50045 -25.7667 --18.6257 -1.68272 -24.7786 --17.7605 -1.82306 -24.4216 --17.5338 -1.06268 -23.7354 --16.9073 -1.14972 -22.9642 --16.1363 -1.66513 -22.7661 --15.9561 -0.7064121 -22.7082 --15.1493 -0.1638731 -22.8609 --14.1708 0.1030579 -22.998 --13.5673 0.4471589 -23.6569 --13.1588 0.6514069 -24.5773 --13.8787 1.32222 -24.9563 --13.6371 1.7181 -25.8494 --13.4406 1.16625 -26.6492 --13.9156 1.4352 -27.4876 --14.3891 0.5685549 -27.7966 --14.412 0.1471539 -26.8736 --13.4903 -0.1858781 -26.9779 --13.7806 -0.3997161 -27.9497 --12.7852 -0.6466661 -28.164 --12.7712 0.2598879 -27.6997 --11.971 0.9045509 -27.9052 --11.4918 1.75427 -28.0334 --10.9562 1.77833 -28.9214 --11.2952 2.46877 -29.5439 --11.7232 3.33069 -29.3916 --12.5304 3.06653 -28.8165 --12.0592 3.28713 -28.0584 --12.7883 3.08135 -27.4393 --13.6429 2.6475 -27.1292 --14.2345 2.51575 -26.3703 --15.1804 2.17383 -26.4581 --15.9157 1.91143 -27.1101 --16.1481 0.9636179 -26.8481 --16.9105 0.7018659 -26.2791 --16.4335 0.2572729 -25.5955 --15.5872 0.3805739 -26.1178 --14.8654 1.01253 -25.9001 --14.5621 0.2318229 -25.3964 --14.0702 -0.4297191 -24.746 --13.0937 -0.8027531 -24.8256 --13.4949 -0.7447681 -25.7676 --14.4473 -0.9047931 -25.8069 --15.0988 -1.27633 -25.1426 --16.1185 -1.44734 -25.2172 --16.7215 -1.13494 -26.024 --17.0873 -0.6425631 -26.7745 --16.1534 -0.5712581 -27.136 --15.9354 -0.9912921 -28.0354 --16.2302 -1.0986 -28.9917 --15.3606 -0.7399631 -29.0913 --15.4607 0.1021469 -29.5757 --15.4081 1.0926 -29.7703 --15.683 1.97354 -29.3951 --16.7075 1.89867 -29.3432 --17.376 1.78135 -28.6269 --17.31 2.02941 -27.6077 --16.8212 2.83513 -27.1585 --16.8788 2.02027 -26.6443 --17.0923 2.50362 -25.7796 --17.6422 1.7203 -25.5951 --18.4417 1.81351 -25.0321 --17.8929 2.43164 -24.5866 --17.8667 3.29302 -24.8957 --17.069 3.68208 -24.5792 --16.1049 3.79114 -24.7344 --15.9806 4.48272 -25.4426 --15.5136 4.97326 -26.185 --15.2777 5.95951 -26.1206 --15.7975 6.47755 -25.3934 --14.9728 7.0361 -25.6069 --15.0511 7.9821 -25.3925 --14.7347 8.11099 -24.4858 --15.0234 8.28564 -23.62 --14.5984 7.62586 -23.0384 --13.8575 7.17583 -23.5805 --13.6437 6.5699 -24.3299 --14.3268 5.99542 -23.9076 --13.786 5.83896 -23.1077 --13.85 5.42903 -22.2 --13.5308 4.75701 -21.5152 --13.3157 5.44949 -20.8592 --12.7238 5.94298 -21.494 --12.3516 6.48505 -22.2703 --11.5198 6.70707 -22.6846 --11.8851 7.16386 -23.4582 --12.2304 7.38446 -24.3907 --11.65 8.13018 -24.1328 --11.4788 8.50117 -23.2482 --12.1581 9.21967 -23.3188 --13.0971 9.11135 -23.2279 --13.8029 8.97546 -22.5626 --14.1024 9.58313 -23.2839 --15.0245 9.44259 -23.7292 --15.1087 9.41592 -22.7526 --15.3262 8.96901 -21.8587 --15.0665 8.90728 -20.9134 --15.542 8.90633 -20.0151 --15.8199 8.48343 -19.0673 --15.5289 9.36219 -18.6891 --15.0782 10.1105 -18.2245 --14.4669 9.80677 -17.5089 --14.9014 9.06404 -17.0326 --15.1635 8.15976 -17.495 --14.9351 7.30085 -16.9297 --15.1475 6.98199 -16.0979 --14.7508 7.91614 -15.9661 --15.0764 7.46294 -15.1466 --14.3953 7.41372 -14.4446 --13.8092 6.65822 -14.8363 --13.292 6.4189 -13.9991 --13.2894 5.75966 -13.1682 --12.5019 5.29636 -12.9255 --11.5011 5.2434 -12.7439 --10.7536 4.70814 -13.0932 --10.4187 3.83934 -13.5491 --10.3923 2.95502 -13.2064 --10.7381 2.88137 -14.0818 --11.2661 3.43146 -14.7193 --11.6551 2.9874 -15.4448 --11.5854 3.91449 -15.7018 --11.5552 4.35131 -16.6595 --11.137 4.74654 -17.4655 --10.4221 5.02237 -16.9458 --9.71197 5.12683 -17.6277 --8.83725 4.83988 -17.2381 --8.88538 4.65888 -16.3297 --9.57604 5.35886 -16.1615 --9.13474 5.73116 -15.3628 --9.13042 6.21202 -14.5436 --9.94948 6.79624 -14.6417 --10.8865 6.48214 -14.7772 --11.9544 6.61477 -14.7121 --11.6597 7.00546 -15.5667 --12.4381 6.8123 -16.1907 --12.4057 6.03222 -15.5426 --11.5273 5.64895 -15.8117 --11.532 5.38656 -16.728 --11.591 5.66589 -17.6646 --12.5932 5.53358 -17.379 --12.6347 5.36413 -18.3777 --12.2989 5.81521 -19.1927 --11.6157 5.14812 -19.0257 --11.5948 5.45521 -20.0043 --11.3668 4.52142 -20.1566 --10.4705 4.69271 -19.83 --9.77194 5.40387 -19.7421 --9.77878 6.36477 -19.61 --9.40138 6.20925 -18.6334 --8.58776 6.4536 -18.0963 --7.74504 7.03884 -18.1918 --7.20188 7.76355 -18.6132 --7.7134 8.33719 -17.9293 --7.35443 7.69153 -17.2412 --6.48074 7.20294 -17.0333 --5.91669 6.64721 -17.5466 --5.20684 6.43124 -18.1012 --5.47036 7.30161 -18.5243 --5.54396 8.14056 -19.0888 --4.79284 8.67187 -18.9327 --4.38714 8.86877 -18.1019 --3.76949 9.70272 -18.1709 --4.48128 10.379 -18.5119 --4.79145 10.7156 -19.4329 --5.18038 9.99577 -20.2104 --5.61257 9.8526 -21.0794 --4.93884 9.52865 -21.7385 --5.20249 8.87644 -22.4878 --5.37311 8.60411 -21.4697 --5.7918 7.87792 -20.8753 --6.6202 7.36896 -20.6852 --7.15142 8.29436 -20.9982 --7.05435 9.33876 -21.2149 --7.96668 9.54404 -20.7737 --8.73077 9.70239 -20.0854 --8.47981 10.5871 -19.681 --8.19693 11.5536 -19.5107 --7.80598 11.9031 -20.3831 --7.56485 11.1827 -21.0652 --7.80432 11.8229 -21.7507 --8.03175 12.296 -22.5631 --7.34928 13.2119 -22.5716 --7.98101 13.34 -23.3127 --8.61221 13.7687 -23.9656 --9.54158 13.5263 -24.185 --9.77004 14.527 -24.1728 --9.43491 14.2821 -23.3086 --9.13346 14.3512 -22.3618 --9.36129 15.3342 -22.4936 --8.3367 15.2938 -22.7589 --7.41589 14.9901 -22.3982 --6.66353 14.3231 -22.4849 --6.49007 14.1959 -23.4769 --6.41634 14.2999 -24.4873 --5.6011 13.7938 -24.1463 --5.91981 12.8627 -23.8923 --6.16215 12.0831 -23.2633 --5.81201 12.4721 -22.3599 --5.5599 12.1475 -21.5351 --5.96835 12.2793 -20.6994 --5.00364 11.8383 -20.6168 --4.64198 12.6928 -20.3398 --4.05812 13.1228 -19.741 --3.60403 12.9907 -18.8149 --3.15329 12.2647 -18.2303 --2.30949 12.6965 -18.5033 --2.55074 12.8643 -19.4554 --1.63642 13.1478 -19.8705 --1.3597 13.6129 -19.06 --1.34937 14.3394 -18.3281 --1.35559 13.4486 -17.9689 --1.3002 12.706 -17.2235 --1.05004 13.1238 -16.3434 --1.49723 13.8118 -15.7247 --2.38258 14.3252 -15.9611 --2.99734 13.607 -16.3238 --2.84211 12.7632 -15.7478 --3.36914 12.0644 -16.1572 --3.9657 11.5672 -15.6938 --3.2478 11.832 -14.9438 --2.99585 10.8357 -15.1468 --2.56491 10.1104 -14.5974 --2.40933 9.13073 -14.3786 --3.36063 9.05637 -13.8779 --4.33247 9.27712 -13.7847 --4.99479 9.30484 -14.5985 --4.84807 8.35826 -15.0281 --5.77462 8.03437 -15.4531 --5.99319 8.74293 -14.8063 --6.31852 9.16294 -15.6597 --6.08742 10.0391 -15.8945 --5.91921 10.9666 -15.5192 --5.76961 11.4011 -16.4502 --5.41827 10.9374 -17.211 --4.81489 10.0796 -17.1079 --4.63718 10.9134 -16.5284 --3.82243 10.3758 -16.8657 --2.85741 10.4849 -16.7408 --2.30615 11.3129 -16.5077 --1.81277 11.2645 -17.3607 --0.840396 11.3652 -17.7354 --0.198197 11.9893 -17.2515 --0.01884423 11.3805 -16.4976 --0.752929 11.207 -15.8391 --1.0341 11.3315 -14.905 --0.714034 11.9221 -14.1348 --1.34841 11.8609 -13.3913 --1.63952 12.7005 -12.9051 --2.18417 12.5998 -13.7095 --2.24902 11.5828 -13.3987 --3.23614 11.4275 -13.7107 --3.74989 10.7502 -13.1799 --4.68411 10.8137 -12.7606 --4.92419 9.8593 -12.4386 --5.75549 9.2036 -12.3514 --6.16583 9.80532 -12.9615 --6.20426 10.475 -13.7062 --6.43772 11.0795 -14.4379 --7.20501 10.6198 -14.8933 --8.0165 10.1688 -14.8465 --8.63629 10.1431 -14.0581 --9.25197 10.5659 -14.7338 --8.81672 10.9947 -15.5471 --9.49481 10.3521 -15.8232 --10.2319 9.74245 -16.2206 --9.89958 10.4054 -16.8952 --10.4335 10.4479 -17.7681 --10.67 9.4728 -17.6017 --10.8786 8.53515 -17.8965 --11.7891 8.45758 -18.2489 --11.8777 7.53139 -18.3992 --12.1713 7.42677 -19.3116 --12.6844 7.29423 -20.1393 --11.7842 7.05778 -20.4534 --11.6284 7.96778 -20.7592 --12.5245 8.31246 -21.1789 --12.0089 9.1548 -21.3868 --11.1327 8.89798 -21.0663 --11.0813 9.88473 -20.9762 --11.6194 9.68921 -20.1269 --12.6093 9.71676 -20.2664 --13.6163 9.79655 -20.0931 --13.6504 10.1861 -21.0249 --13.0311 10.9462 -21.3592 --12.5307 10.5681 -22.1415 --11.991 11.4287 -22.2519 --11.2951 10.6241 -22.3841 --10.678 11.4285 -22.3333 --10.2719 11.149 -23.2077 --9.67635 10.4485 -23.6213 --10.4328 10.2984 -22.9904 --10.6665 9.88724 -23.8537 --11.0712 9.38184 -24.644 --10.9614 9.97458 -25.4246 --11.6713 10.5648 -25.7854 --11.4407 11.5036 -25.6859 --12.2005 12.1474 -25.6939 --11.6101 12.8345 -26.2027 --11.8256 13.7849 -26.1083 --10.8849 13.648 -25.8221 --10.3544 12.905 -25.4385 --9.83372 12.1079 -25.3286 --9.10863 11.9729 -24.5663 --8.24733 12.4259 -24.2467 --7.84933 12.8564 -25.0217 --7.59603 12.4778 -25.882 --6.83581 12.5847 -26.531 --7.30478 12.8352 -27.3951 --7.66747 12.0858 -27.8366 --7.89393 11.1603 -27.4827 --8.84208 10.797 -27.5523 --8.81668 11.7878 -27.7691 --9.54085 11.4194 -28.3533 --9.38809 11.4541 -29.336 --8.95109 11.7855 -30.1588 --8.86157 12.248 -31.1243 --8.84027 11.2373 -31.3378 --8.09185 10.9227 -31.9329 --7.68461 10.8415 -30.9864 --7.34468 9.94694 -30.8145 --7.59725 9.42885 -30.0005 --6.71674 9.43393 -29.4685 --5.81975 9.54084 -29.0788 --5.15482 8.81418 -29.1457 --5.13595 8.75231 -28.1364 --5.53545 9.13414 -27.2412 --5.88517 8.66464 -26.4563 --6.56028 8.22266 -25.8375 --6.46397 7.99074 -24.8309 --6.8106 7.06288 -25.0631 --5.88605 6.65292 -25.0386 --4.94506 6.42313 -25.0747 --4.03398 6.72634 -25.3896 --4.58623 6.2821 -26.0836 --5.2129 5.8494 -26.6915 --5.48835 5.1726 -27.3021 --6.00016 5.57662 -28.074 --5.56169 6.51913 -28.1246 --4.56557 6.6857 -28.1041 --4.89687 6.25895 -29.0359 --4.43688 5.56367 -29.568 --4.52641 4.59313 -29.8936 --5.39333 4.17028 -29.6387 --5.39954 4.90034 -28.9512 --6.33679 4.58825 -29.2605 --6.3002 3.77915 -29.8247 --6.71517 3.07819 -29.1702 --7.60913 3.56664 -29.0199 --8.44848 4.07393 -28.7565 --8.83271 5.01744 -28.4563 --9.11738 5.42913 -29.3571 --10.0974 5.24037 -29.3991 --11.0795 4.97349 -29.4387 --10.5449 5.16459 -28.5236 --11.2049 5.93098 -28.2954 --11.3447 6.43796 -29.1855 --11.067 6.50677 -30.1584 --11.9495 6.53043 -30.6313 --11.7867 5.83286 -29.9358 --12.6141 5.62445 -30.3733 --13.0057 6.50663 -30.5894 --13.6109 6.69925 -29.8516 --13.5891 7.64104 -29.6056 --14.1249 7.4484 -30.3611 --13.5283 7.96846 -30.9664 --12.7007 8.47657 -30.9103 --11.981 8.81888 -30.4023 --11.0093 8.69983 -30.4913 --11.1124 8.59187 -29.5845 --10.3085 8.94883 -29.0734 --10.7784 9.80614 -28.7684 --10.0983 9.64579 -28.0666 --9.70578 10.1412 -27.3079 --9.7016 9.15713 -27.1018 --8.90857 8.46981 -27.0382 --9.29676 8.66718 -26.143 --9.37678 8.1671 -25.2922 --8.93205 8.70872 -24.6296 --9.48431 9.36024 -24.0977 --8.74272 9.45467 -23.4648 --7.91199 9.42553 -22.857 --8.40639 8.93988 -22.0876 --8.53644 8.3689 -21.27 --8.82862 9.29892 -21.0899 --8.63285 9.92067 -21.8582 --9.28205 10.7495 -21.9625 --8.88327 11.1102 -21.0753 --9.65291 11.7436 -20.8835 --9.55643 12.5677 -21.4828 --9.52448 13.2032 -20.7014 --9.03444 13.9323 -20.2626 --8.96044 14.9127 -19.917 --8.22267 15.0851 -19.3193 --7.33625 14.912 -19.4895 --7.88342 14.1668 -19.8706 --7.01692 13.7403 -19.4629 --6.21268 13.3191 -19.9231 --5.5082 13.3579 -19.1838 --6.16723 13.6787 -18.4414 --5.47532 14.4207 -18.3353 --5.3065 13.5481 -17.8596 --5.69651 13.1246 -17.0973 --5.08776 13.1197 -16.3101 --4.38563 13.7633 -16.5989 --4.4488 14.4334 -15.8491 --5.37335 14.6601 -16.0628 --5.87564 13.8002 -15.8378 --6.65798 13.5142 -15.1775 --7.39787 13.3369 -15.8583 --8.11089 13.1368 -15.1876 --8.93282 13.0613 -14.6012 --8.75013 12.0903 -14.6497 --7.79478 12.2616 -14.9781 --7.5959 12.4452 -14.0723 --6.93719 12.1 -13.4016 --7.10599 12.2072 -12.388 --7.68004 11.6434 -11.8283 --7.87251 11.4613 -12.7593 --7.19433 10.7912 -12.5637 --6.33868 11.0757 -12.1074 --6.55863 10.8774 -11.1718 --6.62067 11.2632 -10.22 --6.68299 11.4522 -9.26033 --7.68457 11.3516 -9.34793 --7.55667 11.8853 -10.1947 --7.23066 12.4485 -9.44352 --6.40759 12.7699 -9.82458 --6.21356 12.9267 -8.86006 --5.46219 13.4195 -9.37219 --5.23186 13.7009 -10.294 --5.0249 14.6666 -10.6695 --5.5473 14.6341 -9.81682 --5.70543 15.4688 -10.3522 --5.42229 16.2507 -9.76258 --5.05268 16.6456 -8.89764 --6.01752 16.5732 -8.74238 --6.62911 16.1008 -8.07648 --6.31691 15.9218 -7.16945 --6.75727 16.2534 -6.38673 --7.44906 16.3476 -7.10622 --7.70191 16.6848 -8.02413 --7.36285 17.6295 -7.75691 --7.10702 18.2831 -8.46273 --8.10953 18.3411 -8.26804 --8.69371 19.1442 -8.04799 --8.73203 19.7411 -7.24909 --9.441 19.7927 -6.62153 --8.87665 19.5024 -5.82869 --8.12414 18.9269 -5.73722 --7.39845 18.3899 -6.22259 --7.32706 17.8955 -5.39713 --7.59885 16.9699 -5.83055 --8.32335 16.999 -6.40057 --8.60232 16.1344 -5.9744 --9.25312 15.7062 -6.55112 --9.93262 16.0946 -5.8609 --10.8348 16.2408 -5.32242 --10.7397 15.9873 -4.41068 --10.8483 15.0473 -4.61938 --11.2239 14.4467 -3.81256 --11.2737 14.276 -2.86954 --12.2358 14.1116 -2.89413 --12.252 14.5285 -3.79552 --13.1726 14.591 -3.35383 --12.4961 15.3694 -3.43879 --12.2439 15.7341 -2.58923 --11.3841 15.4578 -2.26473 --11.1036 16.3508 -2.53392 --11.1473 16.9843 -3.34181 --11.0943 17.3355 -4.25812 --10.5575 18.0285 -3.84859 --9.81164 18.5607 -3.76729 --9.02434 19.1694 -3.52172 --9.03875 20.2052 -3.35068 --9.03034 20.2821 -4.30302 --9.90998 20.72 -4.49403 --10.552 21.3906 -4.74543 --10.0491 22.0122 -5.44036 --9.43635 21.3099 -5.83062 --8.70144 20.7891 -6.22122 --8.50298 21.0931 -7.21871 --7.87161 21.7378 -6.8709 --7.66742 22.6654 -7.17604 --7.48931 23.2181 -8.02182 --7.46265 24.2408 -8.19642 --7.14917 23.992 -9.09705 --7.64431 23.5154 -9.85873 --8.35374 24.188 -9.6397 --9.26145 23.7371 -9.60265 --9.69329 24.021 -10.5353 --8.95878 24.6742 -10.6669 --8.92723 24.5451 -11.6794 --9.07898 24.8834 -12.5727 --8.74298 25.7791 -13.0569 --8.07377 25.8316 -13.8465 --7.71686 25.6117 -12.909 --7.40328 25.0727 -13.7173 --6.62004 24.6951 -14.2192 --7.16876 24.1326 -13.6555 --7.98595 23.7591 -13.4645 --7.38097 23.4834 -12.7017 --7.86497 22.7313 -12.2631 --8.06629 21.7182 -12.2309 --8.35686 22.2414 -11.396 --7.83597 22.9864 -11.0938 --6.80798 22.9684 -11.099 --5.84453 23.3532 -11.2588 --5.7992 22.6729 -11.9171 --6.37186 22.4792 -12.6627 --5.62042 22.4701 -13.3353 --5.16033 21.7262 -13.8134 --4.92312 20.9147 -14.3171 --4.34958 21.3089 -14.9457 --3.45974 21.0543 -14.5971 --3.08799 20.1124 -14.7643 --3.52132 19.8524 -15.6208 --4.10587 20.0696 -16.4248 --4.63929 19.2318 -16.3324 --5.56699 19.1843 -16.0752 --5.97637 18.3971 -16.6007 --6.4876 17.9563 -17.2823 --7.40066 18.1673 -16.9129 --7.92915 17.3285 -17.2336 --7.81041 16.321 -17.0412 --8.01089 15.4336 -16.615 --8.40725 16.2607 -16.3026 --8.30766 16.2342 -15.3339 --9.06053 16.0441 -14.5637 --9.94426 15.7435 -14.6289 --9.81075 15.4061 -15.6041 --10.6846 15.8754 -15.7046 --11.4879 15.7415 -16.3153 --11.938 15.6974 -17.211 --12.6911 15.4863 -17.7974 --12.9398 14.4902 -17.6318 --13.0998 14.2006 -16.6606 --13.7845 14.9 -16.4361 --14.5738 14.8816 -15.748 --15.1198 15.6918 -15.6931 --14.6609 16.2475 -14.9097 --14.5919 15.5283 -14.1889 --14.7879 16.277 -13.5707 --15.842 16.2262 -13.4623 --15.7049 15.3865 -13.8956 --15.9816 15.0608 -12.9823 --15.6369 15.5146 -12.1715 --15.7606 14.794 -11.4569 --16.6453 15.1755 -11.3082 --17.2218 15.6922 -12.0367 --17.5977 16.2447 -11.2573 --18.0732 16.8713 -12.0066 --18.2866 16.8079 -13.0375 --19.0086 17.0397 -12.3424 --18.903 17.944 -12.0537 --18.9825 18.2895 -12.9553 --19.6997 17.7232 -13.3911 --20.0717 18.4491 -14.0011 --20.8306 18.6387 -14.5282 --21.6854 18.0822 -14.7946 --22.1024 18.8436 -15.3247 --22.6787 18.0656 -15.3652 --23.034 17.2768 -14.8665 --23.6267 16.5183 -14.9407 --23.0007 15.81 -15.3062 --22.3673 15.8483 -14.5818 --21.5114 15.9443 -14.165 --21.4138 15.2544 -14.7364 --20.5514 15.1988 -15.2355 --20.683 14.5479 -14.4978 --21.3071 14.1725 -15.2447 --22.2635 14.3645 -15.1455 --22.9047 14.0905 -14.3697 --23.8364 14.1286 -14.5894 --23.9613 13.1312 -14.6961 --24.7271 12.5144 -14.9604 --24.8189 12.5871 -13.9736 --25.6619 12.3705 -14.4284 --26.483 12.494 -13.764 --27.3443 11.9703 -13.4754 --27.6551 11.4477 -12.7068 --27.7581 10.4714 -12.4545 --27.7287 10.0806 -13.4089 --28.3284 10.1659 -14.1943 --29.2365 10.1411 -13.9867 --30.0324 10.4924 -14.5021 --30.573 10.729 -13.6865 --31.0133 9.77099 -13.4948 --30.7233 8.86599 -13.8294 --31.1793 8.81603 -12.9566 --31.8783 8.1708 -12.6912 --32.5963 8.09343 -12.0373 --33.4971 8.23352 -12.4577 --33.9419 7.84661 -11.6561 --34.0181 6.87722 -11.7534 --34.6612 6.18256 -11.5629 --35.0742 6.66139 -12.3504 --34.2041 6.08759 -12.5931 --33.4019 6.07228 -13.1654 --32.7463 6.5219 -13.6608 --32.8809 6.31311 -14.6489 --33.618 5.62674 -14.7963 --34.5162 5.7196 -14.7244 --35.282 6.0968 -15.3304 --35.0515 5.45537 -16.1148 --34.2724 6.02933 -16.3637 --33.9339 5.23007 -16.974 --33.1552 5.16241 -17.5752 --33.7516 4.9817 -18.3 --33.6843 5.8228 -18.832 --33.6578 6.75957 -18.5393 --32.7787 6.31146 -18.3152 --31.9556 6.71907 -17.9816 --31.0576 6.42412 -18.096 --30.7205 7.15985 -18.7699 --29.7438 7.33477 -19.027 --29.2126 6.6401 -19.4965 --29.2256 6.42344 -18.4874 --28.3242 6.50571 -18.0186 --28.0767 5.55244 -18.3024 --28.5948 4.86554 -18.8725 --28.3001 5.62413 -19.4981 --27.5485 5.02038 -19.6554 --27.4502 5.72467 -20.4039 --26.8666 6.27561 -19.8473 --26.0651 6.57334 -19.3783 --26.3357 7.47622 -19.3197 --25.9304 8.1933 -18.6886 --26.2324 9.20527 -18.68 --26.2092 8.73711 -19.5578 --25.2089 8.8877 -19.344 --24.844 9.52151 -18.7197 --24.8006 10.5485 -19.0004 --23.9539 10.7528 -19.5711 --23.001 11.2007 -19.4998 --22.6704 12.0216 -18.9145 --23.2087 12.8536 -18.9075 --23.1836 13.0499 -19.8592 --22.3841 13.5373 -19.4646 --21.8722 14.1032 -20.1754 --22.2211 14.8263 -19.5295 --22.2988 15.0292 -20.4628 --21.4158 15.3003 -20.4314 --20.8401 15.8031 -19.8128 --20.2297 15.9837 -19.0716 --20.9956 15.613 -18.5868 --21.2568 14.6864 -18.3197 --21.5641 13.9022 -18.7076 --21.2678 13.3029 -19.441 --20.4719 12.7184 -19.5171 --20.0559 13.5055 -19.123 --20.0186 14.1618 -19.8662 --19.114 13.8345 -20.2094 --18.3413 13.4294 -20.7518 --17.9386 12.5128 -20.5193 --16.9701 12.6392 -20.36 --16.7362 11.7357 -20.6216 --17.3205 11.4166 -19.8312 --16.939 12.1733 -19.2894 --16.2936 11.6888 -18.7263 --15.3265 11.7955 -18.778 --14.8316 11.1882 -18.065 --15.7392 11.3087 -17.6247 --16.012 11.7 -16.7402 --16.3903 10.8736 -16.1296 --15.4026 11.0541 -15.9139 --14.7383 11.5492 -15.2862 --14.2846 12.2994 -15.7144 --14.8362 12.9226 -15.3 --15.4459 12.2681 -14.8004 --14.8314 12.176 -13.9867 --14.0515 11.6611 -14.2213 --13.4492 10.976 -13.718 --13.2327 10.221 -14.4192 --14.0626 10.2318 -15.0111 --13.3039 9.76234 -15.4871 --13.4072 9.14027 -16.2241 --12.7828 8.74219 -16.8863 --12.9779 8.28706 -17.761 --13.2658 7.31958 -17.6865 --13.5936 7.09838 -16.7683 --13.7201 6.34969 -16.1261 --14.6298 5.89118 -16.1166 --15.2543 5.43877 -16.715 --16.0091 4.96097 -17.3208 --16.6034 4.24669 -17.6394 --15.6374 4.0503 -18.0545 --16.0006 3.57473 -17.2105 --15.6712 2.72174 -16.8691 --14.7838 3.21309 -16.6815 --14.1712 3.53582 -17.42 --13.3023 3.16923 -17.0605 --13.3787 2.21152 -17.2254 --13.4559 1.36747 -17.7489 --14.3763 1.78208 -17.9943 --14.6492 2.13757 -17.1416 --14.5477 1.08883 -17.2835 --14.0675 0.6063239 -18.1056 --13.5537 -0.1024331 -17.6276 --12.5668 0.02020193 -17.4539 --11.8988 -0.2837721 -16.743 --10.888 -0.1374441 -16.9168 --10.6578 -0.1781361 -15.971 --10.8687 -0.7140171 -15.2035 --11.2238 -1.22669 -14.4592 --11.4322 -2.06389 -14.988 --12.008 -2.26883 -14.2612 --11.8021 -2.98359 -13.6022 --11.7427 -2.42911 -12.7723 --12.4759 -1.83269 -12.5987 --12.3301 -1.2894 -11.7748 --11.4409 -1.54055 -11.4622 --10.6389 -1.3974 -12.1779 --10.4376 -0.6918561 -12.8097 --9.55442 -0.2919981 -13.1729 --9.05818 -0.8190191 -12.448 --9.32121 -1.74202 -12.3299 --8.78283 -2.51179 -11.9168 --8.66779 -2.72829 -12.9149 --7.82722 -3.14845 -12.4986 --7.10964 -2.49019 -12.4076 --6.8233 -1.53771 -12.2442 --7.37608 -0.8277261 -12.6125 --7.39569 -0.3250271 -11.7675 --6.96381 -0.7737071 -10.9432 --7.75423 -1.45378 -11.1053 --7.92566 -2.36644 -10.8302 --7.25855 -3.06364 -11.2714 --7.00364 -3.87577 -10.7336 --6.15385 -3.99123 -10.2302 --6.46917 -4.33442 -9.35048 --6.85588 -4.28688 -8.45322 --6.92485 -4.22438 -7.43521 --7.84734 -3.73364 -7.31931 --8.4827 -4.499 -7.42994 --8.14458 -4.92797 -6.61065 --7.32791 -4.85503 -5.95261 --6.4179 -5.07963 -6.21829 --6.13383 -4.3385 -5.66193 --6.49289 -3.59732 -6.19215 --6.53558 -3.18173 -7.10875 --5.79542 -2.83778 -7.72254 --4.96306 -2.57088 -7.23495 --5.37551 -3.15559 -6.56679 --5.89014 -2.37465 -6.14468 --5.2015 -2.52328 -5.34671 --4.78255 -1.58928 -5.40413 --4.6808 -0.5926911 -5.26923 --4.17532 0.06954653 -5.79454 --5.13747 0.3046149 -6.00534 --4.77446 0.9149219 -6.78899 --4.93364 -0.05221067 -7.07768 --5.06036 -0.7942051 -6.56268 --5.99724 -0.6720131 -6.74385 --6.46051 -0.8794221 -7.63638 --6.08269 -0.5644811 -8.56686 --5.15936 -1.04869 -8.73595 --4.67341 -1.8987 -8.7444 --5.33618 -2.07015 -9.52868 --5.74312 -3.03071 -9.30882 --6.634 -2.83491 -9.03202 --6.84945 -3.16207 -8.07494 --7.11651 -2.20951 -7.92142 --8.08585 -2.22528 -7.98588 --8.26313 -1.8554 -8.93226 --7.41993 -1.72948 -9.16865 --7.98307 -0.9160551 -9.15461 --8.42946 -0.06280867 -8.87139 --8.68347 -0.3167871 -7.91411 --9.71594 -0.4411641 -7.89211 --10.6843 -0.3265851 -7.79444 --10.3599 0.08134713 -8.58346 --10.2697 0.3620349 -9.52579 --11.0472 -0.08321347 -9.87653 --11.6286 0.3745759 -10.5749 --11.0632 0.4728539 -11.405 --10.8408 0.4587639 -12.2921 --10.9879 0.6791979 -13.3067 --10.7682 0.9769439 -14.1626 --11.8021 0.5710499 -14.2618 --12.4178 1.14122 -14.6624 --11.7973 1.7291 -15.222 --11.1754 1.44258 -15.9362 --10.9324 1.76607 -16.8363 --10.6796 1.01038 -17.4414 --9.93239 1.57646 -17.4858 --9.52978 2.42551 -17.775 --9.81727 3.1704 -17.1129 --8.87173 2.96992 -16.6664 --8.83067 2.79788 -15.6615 --8.05345 3.38484 -15.3465 --7.35256 3.5749 -14.7127 --6.5733 3.55457 -15.3277 --6.44216 4.51285 -15.5744 --5.84389 4.14217 -16.2522 --6.552 4.00952 -16.883 --6.97634 3.32496 -17.4312 --7.39032 3.92426 -18.123 --6.94919 3.90841 -18.9773 --5.99748 3.74981 -18.8278 --6.40755 2.81061 -19.0601 --6.33415 3.43249 -19.9122 --5.37771 3.67652 -20.0107 --5.88406 3.01556 -20.605 --5.17999 2.3568 -20.9473 --5.06615 2.74155 -21.856 --5.26278 3.72677 -21.7879 --4.30002 3.77711 -21.3256 --3.77028 3.35203 -22.073 --3.8274 4.0454 -22.8465 --4.32612 4.81192 -23.2454 --3.9924 5.34391 -23.9519 --3.29951 5.86792 -24.4538 --3.55941 6.78079 -24.0667 --3.66199 7.82679 -23.9944 --3.09838 8.35195 -23.2393 --2.39708 8.93836 -23.7103 --2.81642 8.93499 -24.6212 --3.69678 9.27277 -24.9233 --3.15622 9.38475 -25.7644 --2.52736 10.1475 -25.4687 --2.02056 9.99594 -24.5703 --1.61619 10.6391 -25.1887 --0.575806 10.8752 -25.2638 --0.576208 10.4627 -26.1316 --1.29127 11.0811 -26.4169 --1.2238 11.1625 -27.4079 --2.21955 11.2466 -27.1557 --1.73153 12.1049 -27.1706 --2.23972 12.1476 -28.0146 --1.82364 11.6517 -28.8169 --2.03138 10.7405 -28.3526 --2.77193 10.8821 -29.0649 --2.96615 9.97512 -29.244 --2.76195 8.95002 -29.2814 --2.96837 7.97131 -29.2474 --2.60937 7.98571 -28.2672 --1.71548 7.65307 -27.8894 --2.41524 7.3917 -27.2827 --3.16824 6.96128 -27.7384 --3.58609 6.32467 -28.3408 --3.34451 5.35763 -28.6647 --4.21983 4.97551 -28.3601 --4.67631 4.09073 -28.3093 --4.82122 3.97579 -27.3407 --4.9865 3.04585 -27.69 --4.26534 2.60873 -27.1357 --4.258 3.06644 -26.2343 --5.15702 3.16347 -26.6778 --5.53555 3.49575 -25.8098 --6.47363 3.68964 -26.0133 --6.86433 2.78527 -26.2337 --7.75779 2.39119 -26.1441 --7.80699 2.77001 -27.0486 --7.85402 3.67113 -26.682 --8.72688 3.39714 -27.1076 --9.26433 3.87325 -27.8314 --10.177 3.51913 -27.9967 --10.4123 3.61317 -27.0662 --10.5974 4.05461 -26.1122 --11.1944 4.0148 -25.3849 --11.5127 3.21405 -25.782 --10.9009 2.46984 -26.1587 --11.1829 2.37769 -25.1362 --10.7587 2.135 -24.2284 --9.78555 1.89015 -24.3035 --8.80475 2.04858 -23.9656 --8.38017 2.41382 -23.1069 --9.1574 2.45508 -22.5479 --8.74408 2.10007 -21.6586 --7.78668 2.11055 -21.8428 --6.90519 1.6771 -21.6878 --7.13302 1.59103 -22.673 --7.5773 0.6808489 -22.7767 --7.30064 -0.3216401 -22.8127 --6.49088 0.1078649 -23.1054 --6.05547 -0.6811391 -22.6558 --6.05819 -0.1165251 -21.857 --6.76015 -0.8738481 -21.895 --7.33437 -1.22359 -21.1919 --7.49293 -1.84768 -20.4371 --8.33566 -2.03589 -20.8533 --8.90608 -2.88281 -20.6183 --9.87231 -2.91319 -20.565 --10.2809 -2.44858 -21.3845 --10.5511 -2.5355 -22.3564 --10.9761 -1.7575 -22.8234 --10.652 -1.01868 -22.2269 --10.8785 -0.09519287 -22.3564 --11.6903 0.01200223 -21.7633 --11.8575 -0.9300531 -21.6613 --12.7164 -0.6115241 -21.367 --13.1645 0.2191039 -21.2934 --13.5917 1.13022 -21.0378 --14.1623 0.3625649 -20.6559 --13.4339 -0.2555331 -20.4428 --12.7703 0.4748269 -20.093 --12.4124 1.35699 -20.032 --11.8843 1.54311 -19.1593 --11.4435 2.52362 -19.1964 --10.9504 2.50442 -20.0941 --11.4767 2.26812 -20.9243 --11.7643 1.39854 -21.2397 --12.486 1.86139 -21.7758 --13.0447 2.27963 -21.1384 --13.1638 3.17036 -20.6783 --13.2167 3.36464 -21.6626 --13.3539 3.54612 -22.5999 --12.945 2.9075 -23.3811 --12.6076 3.79019 -23.7185 --12.0983 3.92915 -22.8481 --11.6124 4.52723 -22.1423 --11.1738 4.67255 -23.046 --10.3863 4.06756 -22.9736 --9.81443 3.43132 -22.4432 --9.16133 4.17778 -22.3416 --8.97829 5.10355 -21.8623 --8.60786 4.92606 -20.9822 --8.18039 5.20445 -20.114 --7.42459 4.83994 -20.5671 --6.91487 5.74478 -20.3797 --6.20013 5.15217 -20.2238 --5.53283 5.34937 -19.505 --4.81529 5.64898 -20.1327 --4.98706 5.43502 -21.1138 --3.97241 5.297 -21.2637 --4.3351 5.6571 -22.1392 --4.99583 6.26634 -22.6912 --5.90669 6.05253 -22.8991 --6.38701 6.54929 -23.625 --7.40862 6.86096 -23.8639 --7.51483 5.90886 -23.8326 --8.20067 5.3345 -23.5321 --7.96882 5.37396 -24.5222 --7.46409 4.51346 -24.5182 --6.61179 4.43492 -23.8849 --5.60487 4.44428 -24.1623 --6.04978 3.62774 -24.5164 --6.04976 2.72126 -24.2235 --6.68577 2.89559 -23.5188 --6.13064 2.47416 -22.8191 --5.18717 2.72152 -22.8849 --4.19448 2.76292 -23.0143 --3.72448 2.43844 -23.8854 --3.23201 3.24142 -23.6028 --2.28648 3.43257 -23.3487 --1.47867 3.66174 -22.9332 --2.05349 3.77633 -22.1064 --1.47398 4.54761 -22.186 --0.696783 4.30719 -21.6137 --0.869483 3.4877 -21.1113 --0.377217 2.98478 -20.4102 --0.03700603 2.06934 -20.1661 --0.478077 1.35643 -19.6521 -0.01687707 2.07746 -19.1468 --0.292439 1.76001 -18.2615 --0.209767 0.7147319 -18.3969 -0.573791 0.07830143 -18.2353 -1.36078 -0.5653901 -18.3291 -1.94696 -0.004090036 -18.9971 -2.04215 0.7259949 -19.7355 -1.76368 1.02627 -20.6321 -1.10006 1.11696 -21.3711 -0.817453 2.04055 -21.6373 --0.127485 2.34312 -22.0351 --0.714268 2.20727 -22.8277 --1.55228 2.15886 -23.3863 --1.78083 2.0164 -22.3756 --2.4023 2.35637 -21.7102 --2.04666 2.30657 -20.8 --1.21113 1.75894 -20.5395 --1.03124 0.7672019 -20.473 --1.05343 0.1444739 -21.2389 --0.394021 -0.1776601 -20.6084 --0.07389953 -1.16787 -20.3768 --0.581944 -1.75538 -19.6514 --0.612364 -2.44681 -18.8666 --0.818362 -2.48909 -17.9078 --1.32781 -2.61062 -17.0437 --1.91101 -1.834 -17.3121 --2.57667 -2.03142 -18.0795 --2.04413 -2.23353 -18.8832 --1.66868 -1.438 -19.3491 --1.40644 -0.7900331 -20.1231 --1.57166 0.08864263 -19.7735 --2.19981 0.8604669 -19.9974 --2.78511 1.46902 -20.5377 --3.84372 1.38883 -20.6488 --3.60937 2.1154 -21.4133 --3.02445 1.34139 -21.8372 --3.68985 0.5358409 -21.9488 --4.62719 0.1831939 -22.1096 --5.12174 0.08343353 -22.9469 --4.76847 0.4569399 -23.7974 --5.46121 1.04685 -24.0535 --6.32379 1.2623 -24.4599 --6.21944 0.7822289 -25.3677 --6.44456 -0.1819901 -25.4816 --5.93951 0.1071569 -24.6414 --4.97678 -0.1679141 -24.7357 --4.9974 -0.6186531 -25.664 --5.10653 -1.39953 -26.2785 --4.51117 -1.27568 -27.0773 --4.04899 -1.51147 -26.1824 --4.12228 -0.4955011 -26.2991 --4.64729 -0.08107977 -27.0188 --5.10231 0.7600629 -26.652 --5.59718 1.28566 -27.4049 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--16.2985 -13.9135 0.2438651 --16.2112 -14.0346 1.20577 --15.2448 -14.1395 1.11494 --15.2157 -14.8884 1.8775 --15.3307 -15.8167 1.43524 --15.9855 -16.1337 2.05662 --15.3799 -16.1626 2.86289 --14.4716 -15.6247 2.99175 --13.9951 -14.8561 2.49237 --13.3189 -15.1242 3.05099 --12.6841 -15.7566 2.9915 --12.1343 -16.5406 2.7664 --12.3457 -17.5583 2.61185 --13.3077 -17.6188 2.19687 --13.6715 -17.7274 3.08537 --13.3233 -18.5037 3.5885 --12.955 -18.7361 4.46727 --12.6278 -19.4875 3.90396 --12.3454 -19.893 3.04269 --12.4842 -19.2236 2.40699 --11.7988 -18.9572 1.84535 --11.5926 -19.8708 1.51474 --11.3765 -19.6077 0.5757821 --10.4883 -19.0764 0.6249351 --10.5374 -18.6956 1.56369 --10.734 -18.3992 2.51298 --9.79927 -18.222 2.56876 --9.28644 -18.8685 3.19013 --9.27977 -19.3349 2.29763 --8.85734 -19.0788 1.38835 --8.27708 -19.8551 1.41669 --9.01956 -20.4164 0.9560031 --9.6898 -20.6504 1.70992 --10.4328 -21.2157 1.32342 --10.6757 -20.9373 2.24398 --10.1583 -21.594 2.68841 --10.3961 -22.4347 2.27425 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--17.2415 6.62675 -16.1622 --16.65 6.24993 -15.4811 --15.8966 6.38638 -14.9041 --16.4956 7.26601 -14.838 --16.0754 8.17824 -14.8899 --16.1052 9.10075 -14.47 --15.2787 9.39428 -14.9988 --14.9405 9.86576 -14.1468 --15.1263 8.89361 -13.8579 --15.9627 8.79518 -13.2699 --16.6798 9.55212 -13.163 --17.1898 8.98911 -12.4809 --17.1412 9.8857 -12.0061 --18.0456 10.317 -12.2285 --18.6096 9.76251 -11.6178 --19.0585 9.07654 -12.1971 --18.278 8.73176 -12.724 --18.695 8.32951 -13.5667 --19.0279 7.75703 -14.2889 --19.7668 7.94318 -13.6453 --20.5726 7.8482 -13.129 --20.7747 7.83359 -12.1195 --21.5301 7.25414 -12.4182 --22.0507 6.63895 -11.8524 --22.0171 5.62346 -11.895 --22.8515 5.53636 -11.36 --23.1795 6.08835 -10.6236 --22.3673 6.622 -10.9429 --22.0987 7.50637 -10.4896 --22.4583 8.10702 -11.1537 --22.7733 7.4989 -11.8112 --23.7553 7.59364 -12.1028 --24.5385 7.1427 -11.673 --24.3001 7.24374 -10.7504 --24.3823 6.24303 -10.5902 --24.3256 5.28909 -10.4381 --24.6278 5.2566 -9.50308 --25.0899 4.5231 -9.00025 --26.1056 4.66216 -8.87191 --26.6834 4.23712 -9.61109 --27.0522 3.31012 -9.78979 --27.9259 3.47677 -10.1329 --28.8256 3.79478 -10.3104 --28.1853 4.58276 -10.4422 --29.0781 4.56081 -10.9264 --29.7343 4.09637 -11.6223 --29.8645 3.72661 -12.5412 --29.7336 3.17144 -13.3467 --28.8486 3.44988 -13.4144 --28.5823 2.96183 -14.2219 --27.7376 3.34989 -14.5927 --27.6846 4.39072 -14.5662 --26.8557 4.16152 -15.0154 --26.5218 3.40354 -15.4882 --26.9212 2.46093 -15.5852 --27.496 3.02821 -16.2372 --27.7631 3.9375 -16.4835 --28.3034 3.27866 -16.9815 --28.2603 2.34972 -16.6939 --27.8125 1.46746 -16.3593 --27.4149 1.39644 -15.3669 --27.6637 0.5254449 -15.8203 --27.4521 -0.2563051 -15.2981 --27.7041 -0.9512541 -15.9006 --27.6664 -0.9592731 -16.915 --27.2367 -0.3411821 -17.5441 --26.3403 0.03254033 -17.7512 --25.9827 -0.2765251 -18.6375 --25.9752 -0.06560697 -19.6272 --25.3768 -0.7243281 -19.9732 --25.8154 -0.3620421 -20.8284 --26.7138 -0.8464161 -20.6495 --26.7656 -1.71176 -21.1843 --26.5685 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--25.4462 -13.9545 1.58306 --25.0399 -13.1577 1.15769 --25.2672 -12.3348 0.6995141 --25.7869 -12.5659 1.52162 --26.0478 -11.7249 2.06 --25.1009 -11.8928 2.09528 --25.3837 -11.3155 2.88302 --25.3943 -11.1769 3.89573 --24.4795 -10.9497 4.38772 --24.5039 -9.99064 4.14349 --25.3949 -10.0779 4.61474 --26.1865 -10.3106 5.23337 --26.0977 -9.61525 5.97599 --25.178 -9.67518 6.11553 --24.461 -9.7104 5.39108 --23.7357 -10.2595 5.78088 --23.9504 -11.1859 5.45311 --24.1436 -12.2091 5.45513 --24.1344 -13.1178 5.83205 --24.216 -13.3321 6.78767 --24.5114 -14.3347 6.60887 --23.565 -14.3017 6.33314 --23.4666 -14.9382 5.59089 --22.5205 -15.1254 5.69376 --21.9518 -15.2936 4.86378 --21.0152 -15.6423 4.63879 --20.8048 -14.8924 4.11101 --20.8347 -14.0539 4.67221 --20.7715 -14.5242 5.52782 --20.0098 -15.1266 5.34222 --19.4278 -16.0094 5.46612 --19.2671 -16.9669 5.72791 --18.8841 -16.6071 6.53155 --18.7367 -17.2537 7.29884 --18.4041 -17.4589 8.27543 --18.7058 -17.7103 9.19448 --19.2236 -18.1289 9.89915 --18.6684 -18.0592 10.7555 --18.3369 -17.5656 11.5327 --19.0581 -17.4156 12.2669 --18.7819 -18.0584 13.0634 --17.929 -18.373 13.5768 --17.3029 -17.7252 13.0988 --17.9428 -17.306 13.7603 --17.9521 -16.4526 14.2408 --17.2988 -16.143 13.6366 --16.3052 -15.8037 13.5681 --15.5476 -15.1807 13.5569 --15.9253 -14.9494 12.5818 --16.2534 -14.3944 11.8909 --16.8939 -13.6725 11.7425 --17.7469 -14.2887 11.7164 --18.7794 -14.1501 11.7972 --18.6372 -13.4653 12.5188 --19.3636 -13.1087 12.0196 --20.3571 -13.0839 11.9352 --21.1263 -13.6909 12.1855 --21.8292 -13.0317 12.0364 --21.8385 -13.6053 11.1961 --21.5903 -14.4481 10.715 --20.8676 -14.9772 10.9795 --21.1673 -15.4593 10.1499 --20.9148 -16.2147 9.59287 --20.8382 -16.6032 10.5589 --20.6283 -16.3808 11.4997 --21.3657 -16.1675 12.1776 --20.8605 -16.8955 12.6522 --21.0447 -17.8908 12.9839 --21.3973 -18.5855 12.2955 --20.6589 -18.279 11.6545 --19.8586 -18.8825 11.7498 --18.9661 -18.6813 11.4107 --18.7595 -19.2177 12.1729 --18.5484 -19.8531 12.905 --19.5634 -19.9964 13.0224 --20.3051 -20.6907 12.939 --19.7244 -21.5264 12.9207 --18.9719 -21.3214 13.5234 --18.4637 -21.9871 14.0377 --17.8017 -22.3104 13.5105 --17.3343 -21.4535 13.5202 --16.3115 -21.4311 13.3609 --16.6297 -21.852 12.5159 --15.9962 -21.0336 12.4124 --15.0484 -20.7638 12.5325 --14.0627 -20.6744 12.6968 --13.8441 -20.0664 13.4683 --13.104 -20.5765 13.0934 --12.1883 -20.3204 13.4098 --11.5591 -20.3789 14.1527 --11.2895 -21.3743 14.0379 --11.9626 -21.2837 14.7753 --11.4696 -22.1592 14.6469 --10.9447 -22.0515 15.4943 --10.5079 -22.9447 15.2828 --10.7278 -23.796 14.8563 --10.7421 -24.6517 14.3642 --11.1529 -24.0305 13.6006 --11.5962 -23.4798 14.2489 --12.299 -23.211 14.8693 --13.1839 -22.7269 15.0591 --13.2492 -22.8073 16.0282 --12.8923 -22.2384 16.7674 --13.012 -21.2766 16.393 --13.9915 -21.6347 16.2412 --13.6089 -21.1342 15.5023 --13.1324 -21.0067 14.5818 --12.7497 -20.4532 15.3168 --12.2761 -19.6925 14.8657 --12.0728 -19.1457 15.6102 --12.9825 -19.4205 15.4093 --13.9045 -19.4558 15.8422 --14.7193 -19.7738 16.4446 --14.2653 -19.4316 17.254 --15.1146 -18.9917 17.728 --15.5661 -19.5924 17.1626 --16.3288 -20.1362 17.5054 --16.994 -20.8572 17.4288 --17.4274 -20.8904 16.5199 --17.6577 -19.9385 16.5808 --18.6032 -19.6533 16.3646 --19.5205 -19.5256 15.9222 --18.8349 -19.2105 15.1948 --19.2482 -19.1882 14.3209 --20.1591 -18.7486 14.4798 --20.3373 -19.7321 14.5778 --20.6573 -19.7873 15.5689 --20.8237 -20.7689 15.5374 --21.5217 -21.3051 15.2584 --21.9278 -22.1577 14.8761 --22.6444 -21.4355 15.2531 --23.1584 -21.0337 16.0264 --23.0232 -20.8485 16.95 --23.6428 -20.0754 16.7791 --24.4553 -20.3345 16.2629 --24.9368 -19.5604 16.5357 --24.4211 -18.7356 16.6847 --25.2904 -18.2277 16.8456 --25.4538 -17.26 16.5058 --26.171 -16.9013 15.876 --25.7376 -15.9631 15.9395 --26.1431 -15.6236 15.1244 --26.0883 -15.0571 14.3439 --26.3336 -14.0926 14.1812 --26.2734 -14.1292 13.2455 --25.4074 -13.7129 13.3116 --26.1322 -13.1317 13.5918 --27.0469 -13.4303 13.2943 --27.9957 -13.191 13.6699 --28.0827 -12.9088 14.5878 --27.2764 -12.4171 15.0245 --27.3657 -11.5363 15.5231 --26.6972 -11.2559 16.2733 --26.6698 -12.2093 16.1537 --26.1697 -12.219 15.3311 --26.4021 -12.0994 14.3754 --26.1615 -11.679 13.436 --25.5072 -11.8015 12.7364 --24.6673 -12.06 12.2173 --23.7025 -11.6135 12.1575 --23.285 -10.9902 11.5062 --23.1126 -11.5867 10.7076 --23.5537 -12.5054 10.9306 --23.8663 -13.5064 10.8958 --24.5095 -14.303 10.9756 --23.9126 -14.7005 11.7059 --23.3533 -15.5691 11.7906 --22.7966 -15.6796 12.5884 --22 -15.4936 13.1441 --22.8068 -15.4745 13.7714 --22.5884 -15.9992 14.6084 --22.1379 -16.8288 14.7241 --21.5285 -16.7903 15.4752 --20.6366 -16.747 16.0173 --20.0355 -16.2817 16.634 --19.0982 -16.565 16.6498 --18.5463 -17.0372 17.2952 --18.2818 -18.0402 17.5299 --17.737 -17.8907 16.7918 --16.7876 -18.1121 16.7343 --16.4419 -18.964 17.2723 --16.2805 -18.551 18.1721 --16.8584 -19.2654 18.2119 --17.3122 -20.1372 18.3085 --18.2512 -19.9257 18.5022 --18.7986 -19.3183 19.1464 --19.5851 -19.0391 19.6614 --20.3504 -19.4437 20.1835 --20.5525 -18.6696 20.6966 --21.2067 -18.5027 20.0739 --20.797 -17.8698 19.3874 --21.5811 -18.0503 18.7517 --22.4921 -17.707 18.7149 --22.4027 -18.1117 19.5833 --22.6112 -17.3828 20.2676 --21.7865 -16.9157 20.3254 --21.5787 -17.4157 21.1869 --21.5131 -17.4152 22.1062 --22.3403 -16.8677 22.1879 --21.7466 -16.014 22.1118 --22.0557 -15.4338 22.8854 --21.994 -14.4361 23.1085 --21.4903 -13.9457 22.4406 --20.4903 -14.012 22.0919 --20.0846 -13.4732 21.3579 --19.4658 -13.2444 20.5956 --18.9733 -12.4195 20.5214 --18.6361 -11.7144 21.15 --18.6892 -10.8799 20.6117 --17.7894 -10.4831 20.4078 --17.6217 -10.3245 19.4129 --18.5027 -10.2979 18.8875 --17.9305 -11.0514 18.465 --17.6904 -11.5552 19.2858 --18.4133 -12.2878 19.4562 --17.8725 -12.7589 20.0785 --17.4596 -13.2801 20.9618 --18.1337 -13.6603 21.5942 --18.3444 -14.6398 21.6665 --18.2308 -15.501 21.2293 --17.3258 -15.1668 20.9423 --16.9849 -14.3486 20.596 --17.3797 -13.8064 19.8859 --16.6583 -13.2558 19.8958 --16.0322 -13.4125 19.1404 --15.3341 -12.6801 19.0193 --15.4397 -13.3465 18.1972 --14.5927 -13.7878 18.2811 --13.781 -14.3821 18.1964 --13.3763 -15.1586 17.7349 --14.0932 -15.6389 17.2564 --13.9407 -16.185 18.1581 --14.2897 -17.0431 17.9353 --14.8107 -17.1079 17.0567 --14.9836 -16.4462 16.384 --15.1414 -17.1592 15.7517 --15.8036 -17.2972 14.9962 --16.0969 -16.4274 14.6547 --15.514 -16.9957 14.0159 --14.8127 -17.4236 14.5469 --14.55 -18.3656 14.3801 --14.4733 -19.2259 14.7652 --15.4649 -19.064 14.6034 --15.6662 -18.8711 13.6296 --15.9454 -19.7936 14.0393 --15.6533 -20.5896 14.4661 --15.4067 -21.2956 15.1713 --15.6371 -22.186 15.6411 --15.2899 -23.0906 15.668 --15.0702 -22.9481 14.7001 --15.8364 -23.0486 14.0812 --16.8405 -22.729 14.0058 --17.3164 -23.213 13.2862 --18.142 -23.5531 12.9598 --19.063 -24.0638 12.819 --18.926 -24.9774 12.3338 --17.9582 -24.7229 12.0608 --16.9392 -24.7838 11.8896 --16.8896 -24.1334 12.6942 --16.9457 -23.6763 11.7814 --16.7802 -24.1677 10.9519 --16.553 -24.1677 9.96368 --16.867 -24.2428 9.03106 --15.9881 -23.8607 8.73761 --16.152 -24.4616 8.03724 --16.3945 -23.8817 7.24581 --16.7537 -24.1899 6.33066 --17.4032 -23.4182 6.5211 --17.406 -22.5961 7.12925 --16.5341 -22.4752 6.7605 --16.8892 -22.6667 5.87923 --17.3553 -22.4494 4.98818 --18.0102 -22.6108 4.21594 --17.2798 -23.1635 3.77436 --16.6265 -23.8049 4.17177 --16.505 -24.2144 5.04199 --15.9567 -24.8943 5.4971 --15.347 -25.3652 6.20004 --15.0025 -24.5023 6.52599 --14.2681 -24.1568 6.01331 --13.3886 -24.5329 6.25802 --13.2841 -25.3968 5.79701 --12.5842 -25.9677 5.29897 --11.9655 -26.1404 6.01336 --11.7533 -26.9817 6.44744 --11.5911 -27.9659 6.59363 --12.2713 -28.4011 7.19685 --13.0167 -28.2581 6.48996 --13.4544 -27.3787 6.65791 --14.3005 -26.8613 6.58845 --14.3922 -26.0477 7.06044 --14.0706 -25.6242 7.78914 --13.465 -26.3361 7.42795 --13.2916 -26.7711 8.32618 --13.2629 -27.4941 9.00212 --12.8385 -28.2732 9.32759 --12.0129 -28.0631 9.8657 --12.4833 -28.4626 10.6264 --12.4033 -29.2338 11.2593 --11.7663 -29.0647 12.0628 --11.0853 -28.3129 12.1202 --11.4432 -28.4734 13.0569 --11.8124 -27.7118 12.4426 --11.3759 -26.9726 13.0097 --10.7024 -26.2411 12.7046 --10.1676 -27.0021 12.3404 --9.33749 -26.8593 12.8543 --8.68249 -27.4808 12.3361 --7.72813 -27.4037 12.543 --7.70318 -26.5052 13.1014 --7.47899 -26.3807 12.0972 --7.94657 -25.5057 12.306 --7.99804 -24.7211 12.9444 --7.06884 -24.3353 13.0986 --7.52057 -23.5684 13.4719 --6.4991 -23.3537 13.4791 --5.67189 -23.5212 12.927 --5.41447 -24.1764 12.2397 --6.12909 -24.6829 11.9207 --6.73531 -25.0746 11.2408 --7.28631 -25.5997 10.5006 --7.61487 -26.1817 9.72923 --7.78173 -25.2934 9.26495 --6.99246 -24.8107 9.08603 --6.62649 -24.1273 9.64255 --5.68124 -24.193 9.48956 --4.83651 -24.0197 9.11793 --4.61761 -24.5427 8.33205 --4.11979 -24.9814 7.58152 --4.15021 -25.6946 6.91754 --5.03723 -26.1731 6.9267 --5.47597 -27.0965 6.88921 --4.99915 -27.4012 7.68266 --5.53606 -26.7236 8.19024 --6.54216 -26.9328 8.37616 --6.99211 -27.4364 7.71676 --7.38671 -28.3599 7.35999 --7.8555 -27.5988 6.95629 --8.35456 -26.8653 6.42789 --8.28665 -26.0962 5.80234 --9.23205 -26.4384 5.87059 --9.51788 -26.1555 6.81829 --9.07878 -26.6719 7.53198 --9.28952 -26.0168 8.26427 --9.65753 -25.2936 8.82026 --9.50596 -24.2894 8.49566 --8.83624 -24.4706 7.83024 --7.95976 -24.055 7.97713 --7.88607 -23.2767 7.33717 --7.42865 -22.7217 6.70699 --8.09596 -23.0572 6.00346 --8.95418 -23.473 6.39012 --9.3165 -24.2745 6.94998 --10.2881 -24.3344 6.97775 --10.7448 -25.1476 7.23885 --11.5631 -25.0172 6.8082 --12.2475 -24.3676 7.16706 --13.0819 -24.6389 7.5666 --14.0012 -24.3454 7.47721 --14.3827 -23.8045 8.26867 --14.0679 -24.0224 9.24947 --13.8202 -23.0809 9.06259 --13.4141 -22.1905 8.95065 --12.7452 -22.7677 8.52214 --11.8881 -22.2578 8.43814 --12.5483 -21.4479 8.46872 --12.851 -21.4677 7.49163 --12.9582 -20.536 7.69096 --13.825 -20.7836 7.25713 --14.2753 -20.2822 6.55418 --13.5163 -19.7728 6.68312 --12.7233 -19.3739 6.36414 --12.2661 -20.2379 6.45753 --11.5988 -19.9514 7.11634 --10.7939 -19.5645 7.50264 --10.1618 -20.1686 7.08363 --9.9247 -20.4212 6.18356 --10.2284 -19.5664 5.64438 --10.5442 -18.6805 5.09204 --10.1762 -18.2118 5.97434 --10.8134 -17.6876 6.54978 --11.2323 -16.7288 6.48077 --11.3677 -16.3823 7.35604 --11.1453 -16.7198 8.30394 --12.0877 -16.6145 7.9436 --12.9975 -16.6557 7.45222 --12.9982 -17.2788 8.20977 --13.5021 -17.6291 7.44686 --13.4891 -18.5064 7.05224 --14.1053 -17.9478 6.47906 --14.6324 -18.1926 5.67485 --15.5372 -18.696 5.69861 --15.6554 -17.7038 5.57472 --15.8988 -17.0734 6.30473 --15.2031 -16.5114 5.78592 --15.328 -16.5237 4.87456 --14.4384 -16.1358 4.979 --13.738 -16.281 5.7085 --13.1559 -15.553 5.9372 --14.107 -15.3993 6.05629 --14.5699 -15.0644 6.81135 --14.1732 -14.1299 6.98683 --13.9006 -14.8216 7.69782 --14.8362 -15.0377 7.73358 --15.2494 -15.8888 8.02317 --15.441 -16.023 7.08581 --16.2723 -16.1634 6.61066 --16.2955 -15.4056 5.97924 --16.152 -15.8768 5.0707 --17.1057 -15.7198 4.79409 --17.7617 -15.9428 5.45625 --18.0114 -16.286 4.60124 --17.1727 -16.8631 4.68151 --17.6949 -17.623 5.17391 --17.2023 -18.4895 5.26712 --17.047 -18.0075 6.11938 --17.9232 -18.2383 6.53618 --17.1476 -18.8953 6.88663 --17.9367 -18.8557 7.52722 --18.8318 -18.9422 7.14218 --19.7401 -19.3098 7.28826 --19.1996 -19.8847 7.9638 --18.5398 -20.3548 8.51733 --18.1975 -20.754 7.7049 --17.662 -21.0949 8.45369 --16.7077 -20.7471 8.66188 --16.2248 -21.3278 8.01383 --15.2823 -20.8271 8.07027 --14.8112 -19.9347 7.80203 --15.212 -18.994 8.21173 --15.3186 -18.6193 9.13512 --14.9647 -17.7391 9.35845 --15.2644 -18.0987 10.2124 --14.375 -18.3946 10.7023 --13.3405 -18.1941 10.8595 --12.6917 -18.8627 11.2491 --13.0693 -19.5194 10.5889 --13.2702 -20.422 10.9583 --12.5535 -20.6783 10.3192 --12.1998 -21.6036 10.7328 --12.5562 -22.3532 11.3133 --13.354 -22.4882 12.0326 --13.9429 -22.8689 12.7318 --13.0382 -23.2082 13.0815 --12.4436 -23.428 12.3464 --11.7385 -23.0571 11.6751 --11.4078 -22.9099 10.7626 --10.5413 -23.2801 11.1334 --10.2565 -24.2312 11.2577 --9.68239 -24.1788 12.0454 --10.3905 -23.4431 12.2075 --9.90236 -23.1593 13.028 --9.16788 -22.5631 13.2756 --9.15498 -21.6045 13.3775 --10.104 -21.3457 13.3369 --9.89748 -21.2044 14.3275 --9.23217 -20.4627 14.3614 --8.51968 -20.2167 15.0205 --7.68666 -20.3247 14.444 --7.92769 -20.3738 13.4745 --8.39157 -20.2988 12.5319 --8.83479 -19.4594 12.1655 --9.6842 -18.8926 11.9347 --10.2479 -19.4202 12.5913 --10.5801 -20.2817 12.907 --9.79529 -20.475 12.3211 --9.67152 -20.814 11.401 --9.00982 -20.3376 10.8706 --8.4768 -21.1685 10.6208 --7.67661 -21.0306 11.2776 --6.99726 -21.0987 11.9833 --6.53079 -21.9344 12.2905 --7.06129 -22.6589 11.8483 --7.50473 -23.1309 11.0706 --7.56649 -23.5013 10.1628 --8.16134 -22.7726 10.3414 --8.41355 -22.1358 9.63778 --7.63565 -22.068 9.02319 --7.02765 -21.8009 8.27645 --6.54382 -21.4861 7.44843 --6.56549 -20.6385 6.94967 --6.94432 -19.8355 7.3074 --7.21638 -19.9444 8.27236 --7.58838 -20.2023 9.16827 --8.4904 -20.4526 8.84445 --8.15222 -21.077 8.21029 --8.96232 -21.7121 8.00589 --9.52266 -22.4849 7.61783 --9.62458 -22.5674 6.63579 --10.018 -21.6277 6.55751 --10.616 -22.1384 7.2223 --11.2484 -22.0098 6.36159 --11.2696 -21.0791 5.91874 --12.1994 -21.4702 5.76509 --12.8321 -21.6355 4.97413 --13.1821 -21.5384 4.06886 --14.0043 -21.1221 3.71267 --13.7598 -20.6485 2.95362 --14.6706 -21.0981 2.80594 --15.3308 -21.0423 3.52278 --16.0334 -20.3948 3.16527 --15.6037 -20.7701 2.34816 --15.4398 -21.0736 1.37482 --14.5664 -20.7507 0.9463291 --14.2682 -20.8852 0.01858372 --13.5598 -21.3331 -0.5194279 --13.3889 -21.3806 -1.53008 --13.221 -20.4881 -1.12524 --13.3949 -19.7353 -1.7655 --12.4829 -20.0615 -2.02771 --12.6649 -19.8074 -2.93458 --12.7942 -20.3404 -3.8572 --12.9722 -19.3794 -3.84331 --13.776 -19.6413 -4.40887 --13.1151 -20.2232 -4.85247 --12.2432 -20.6669 -4.95343 --12.8731 -20.819 -5.68872 --12.8724 -20.5833 -6.65003 --12.1177 -20.7313 -7.23155 --11.9441 -19.7531 -7.05954 --11.224 -19.495 -7.71541 --10.856 -19.1028 -8.52595 --11.3479 -19.8051 -8.9675 --10.7873 -20.3108 -9.7458 --11.0878 -20.6928 -10.5823 --11.6754 -21.5731 -10.7885 --12.4922 -21.2441 -11.1545 --12.6379 -20.2787 -10.9958 --13.2944 -19.9427 -10.3066 --13.278 -19.0142 -10.4932 --12.8489 -18.325 -9.94689 --13.1326 -17.6801 -9.21585 --12.6 -16.8763 -9.5432 --12.5673 -16.5999 -10.4984 --12.3289 -16.7772 -11.4412 --11.6131 -16.0952 -11.3532 --11.9656 -15.3665 -10.8125 --12.2511 -14.9777 -9.96247 --13.0461 -15.0876 -9.38049 --13.8361 -15.1606 -8.79472 --14.1214 -14.8897 -7.90009 --14.5047 -15.2207 -7.13997 --14.8039 -16.0133 -6.65692 --13.8165 -16.0261 -6.58335 --13.7425 -16.9206 -6.17175 --13.8782 -17.721 -6.69159 --14.4253 -18.263 -7.3693 --14.7873 -19.2154 -7.64236 --14.4434 -19.1845 -6.64762 --15.3359 -18.5956 -6.70453 --16.1349 -19.0441 -7.17505 --16.7457 -18.9961 -7.89677 --16.503 -19.9239 -8.22841 --15.9415 -19.8744 -9.02668 --15.995 -20.8236 -9.17704 --15.5528 -21.0666 -10.0479 --14.7764 -21.6959 -10.0796 --14.0092 -22.3424 -10.0379 --14.7596 -22.7696 -9.46997 --14.4478 -23.6251 -9.09634 --13.909 -22.8932 -8.68726 --14.2586 -21.8985 -8.78402 --14.3306 -21.7199 -7.79238 --13.7608 -22.4404 -7.64928 --14.4073 -23.0971 -7.35915 --14.2086 -24.1782 -7.57188 --13.9273 -24.9503 -8.03676 --13.347 -24.4604 -8.61005 --13.0951 -23.6118 -9.09704 --12.5978 -22.8234 -9.49982 --12.1433 -22.1701 -8.9156 --12.5837 -21.4307 -9.39614 --13.4584 -21.1117 -9.06271 --12.8076 -20.6945 -8.41343 --12.5209 -21.6032 -8.07223 --12.0999 -22.0736 -7.26527 --12.0653 -23.0643 -7.17083 --11.101 -22.6429 -7.35272 --10.6343 -23.5125 -7.61482 --10.4575 -22.7285 -8.21005 --9.96988 -23.5058 -8.53786 --10.5366 -23.2984 -9.29094 --9.88833 -22.4993 -9.1612 --9.26189 -22.4335 -9.88935 --9.55457 -23.4853 -9.7156 --8.90766 -24.1433 -9.38025 --9.01619 -25.1001 -8.99852 --9.67157 -24.878 -9.71847 --9.82782 -24.8393 -10.6609 --9.44734 -24.0063 -11.1339 --10.3723 -23.7731 -11.5216 --11.2876 -23.3968 -11.4059 --11.531 -22.9328 -12.1825 --11.4163 -22.02 -12.5226 --10.4566 -22.3641 -12.6166 --10.6108 -21.3649 -12.8519 --11.1795 -20.8355 -13.5105 --10.9386 -20.3124 -12.7109 --11.1902 -19.4211 -13.0419 --10.9048 -18.526 -12.7767 --11.2434 -17.9221 -12.0505 --10.2955 -17.6203 -12.1797 --9.92415 -16.8283 -12.6878 --9.12948 -16.7316 -12.1084 --9.27972 -16.6311 -11.1319 --9.42417 -16.4717 -10.1605 --10.1302 -16.0325 -10.7755 --9.65797 -15.2152 -10.3101 --9.02813 -15.4776 -11.0147 --8.61998 -14.943 -11.8026 --8.14703 -14.9286 -10.914 --7.77494 -15.1843 -10.0007 --7.96588 -15.1283 -9.08874 --7.11457 -14.8896 -8.63949 --7.19579 -14.7987 -7.66504 --7.017 -14.6114 -6.74066 --6.35252 -15.3321 -6.56384 --5.61036 -15.9225 -6.27199 --5.99849 -16.353 -5.45015 --6.54826 -17.0565 -5.80272 --6.25956 -18.0303 -6.06956 --7.13261 -17.7163 -6.47061 --6.62804 -17.4804 -7.24971 --7.15244 -17.5008 -8.10202 --7.63518 -17.2121 -8.94411 --8.28479 -17.6428 -9.52161 --7.30211 -17.8117 -9.60037 --7.37105 -18.7661 -9.06496 --7.07755 -18.9179 -10.0825 --6.28563 -18.8405 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-1.24123 5.70997 --8.24352 -1.51878 4.93922 --8.11763 -1.39559 3.9485 --8.11107 -0.9225461 3.04287 --9.01039 -1.25281 3.19073 --9.59776 -1.07874 3.9924 --9.81386 -0.3727041 3.23401 --10.7395 -0.3352581 2.79539 --11.0687 0.2903989 3.39023 --11.7957 -0.1601571 3.0549 --12.0852 -0.5209101 3.9749 --13.0459 -0.1670491 3.93156 --12.9527 0.4941859 4.63192 --13.531 1.25565 4.3018 --14.372 1.47667 3.78559 --14.9153 2.20225 3.46413 --14.7057 3.08711 3.85997 --14.8622 3.02498 2.84426 --14.2424 2.36166 2.28653 --13.9323 1.40603 2.23147 --14.5297 0.6203589 2.48261 --13.7906 -0.03764047 2.33515 --13.0222 -0.4058851 1.77962 --12.5057 0.4099019 2.12422 --12.6552 1.39709 2.25869 --11.8956 1.01694 2.86521 --11.1882 1.57688 3.28315 --10.7285 2.45735 3.19473 --11.3791 3.1841 3.16284 --11.1185 4.07796 3.58982 --11.2164 3.84546 4.57493 --11.5161 3.85476 5.60774 --11.1118 4.03025 6.52711 --10.4405 4.00961 7.24299 --10.7112 4.57037 8.05698 --10.4746 4.96883 7.13558 --10.5036 5.5026 6.26675 --11.1165 5.26008 5.48093 --11.9149 5.46017 6.08186 --12.8005 5.40061 6.4296 --13.0807 4.89487 5.63728 --13.621 4.50336 6.23903 --13.6097 3.6563 5.63557 --14.1386 2.78433 5.72102 --14.7738 3.25107 6.34383 --14.9097 2.79043 7.17578 --15.796 3.09873 7.54928 --15.9473 4.11107 7.73067 --15.0869 3.79916 8.22323 --14.3965 3.38305 8.80668 --13.8068 2.63716 8.42092 --13.7394 2.79194 7.41173 --12.7473 2.7407 7.54516 --13.0681 1.86228 7.7641 --13.4419 1.17769 7.02783 --13.7117 1.34211 6.10247 --13.6134 0.3240039 5.78509 --14.3406 -0.05361427 6.34564 --14.8288 -0.1119711 7.13977 --15.2968 0.1123499 8.04979 --14.5568 0.4393679 8.58934 --14.1493 1.12858 9.14711 --13.4485 0.5788939 8.78103 --12.4863 0.5617279 8.46262 --12.1899 1.36656 8.90693 --11.2493 1.21452 8.60203 --11.4785 1.46627 7.6622 --10.9225 2.22764 7.38696 --10.4154 1.34779 7.29626 --9.89205 2.16592 7.63292 --9.44254 2.85217 7.06337 --9.43421 1.95681 6.54825 --9.0842 2.46779 5.78483 --8.88354 3.48261 5.64114 --9.21494 4.25375 5.22915 --9.01866 4.60854 4.29529 --8.63661 3.87097 3.68728 --9.1384 3.64763 2.78767 --9.30456 2.7955 2.22956 --9.45433 1.80527 1.92864 --8.63877 2.0875 2.45126 --8.61315 2.19098 1.45455 --8.35515 1.38131 0.8427641 --8.25447 0.9756569 1.79137 --7.68088 0.2944719 1.42081 --6.84013 0.3388589 0.8719101 --6.01135 -0.06096017 1.28423 --5.93933 0.09975353 2.30953 --6.68531 -0.4572251 1.94505 --7.18932 -1.20412 2.41098 --7.5843 -1.8185 1.62495 --7.23387 -1.84713 0.6847041 --6.302 -2.28609 0.6344571 --5.52941 -2.13219 1.3005 --5.4779 -1.28709 1.87646 --6.20941 -1.93287 2.2536 --6.62967 -2.553 2.88679 --7.02854 -3.16343 3.54892 --7.99486 -3.3656 3.82128 --8.15122 -3.90975 2.99702 --7.29322 -4.33651 2.83366 --6.79101 -5.20174 3.05847 --6.09105 -4.98455 2.43387 --5.73687 -5.2648 3.34214 --5.34191 -4.65067 3.98402 --5.15339 -3.85842 4.57996 --4.23012 -3.72544 4.22188 --3.95078 -2.83416 3.80795 --3.07631 -3.20513 4.12576 --3.44236 -3.81631 3.46795 --3.9209 -4.05829 2.59333 --4.64418 -3.69999 2.02868 --5.49073 -3.30092 1.56871 --5.97373 -3.91878 0.9930761 --5.54785 -3.36368 0.3296711 --4.81969 -2.82203 0.2987471 --4.39013 -3.46394 0.9279961 --3.67425 -4.01 1.32668 --3.11742 -4.00121 0.4906761 --2.77258 -3.03472 0.7616961 --3.07109 -2.13407 1.08126 --2.95524 -2.16469 2.0659 --2.51045 -2.7833 2.65426 --1.85273 -2.76276 1.92425 --1.1358 -2.20054 2.33061 --0.366167 -2.86178 2.22672 -0.633552 -3.05299 1.95327 -1.1288 -3.83965 2.21643 -0.662937 -3.7429 3.10808 -0.473197 -4.13049 4.06621 -0.654465 -3.75697 5.01782 -1.1221 -4.65893 5.13865 -0.896134 -5.53483 5.57291 -0.483727 -5.76333 6.50213 -1.12115 -5.09921 6.83344 -0.593266 -4.80691 7.60844 -0.277929 -3.99256 8.08445 -1.13135 -4.35739 8.42962 -1.89057 -3.68144 8.29871 -2.59607 -3.03767 8.41704 -3.21142 -2.29975 8.81261 -3.47267 -1.57445 8.15014 -2.50681 -1.42939 8.52403 -2.84609 -0.4857551 8.32088 -1.93829 -0.5989861 7.85749 -1.41974 -1.31854 8.36879 -1.72793 -2.08971 7.79963 -2.63801 -2.02612 7.31876 -2.46893 -1.58131 6.4461 -2.74607 -1.24101 5.434 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-2.85917 9.18213 --0.997686 -3.5221 9.5399 --1.87549 -3.86928 9.14902 --2.61842 -3.37529 8.7573 --3.05525 -3.99319 9.4712 --3.85304 -3.65661 9.04765 --4.39075 -3.15413 9.73712 --4.56047 -2.19627 9.92946 --4.59998 -2.45326 8.9555 --5.36616 -2.12234 8.51629 --6.39178 -2.18436 8.24923 --7.03093 -2.64704 8.71016 --7.07104 -3.63562 8.67191 --6.0969 -3.83194 8.97418 --5.12635 -3.67652 9.13748 --5.41792 -4.57363 9.48811 --6.07993 -5.25666 9.22146 --5.4221 -5.83894 9.63241 --5.15608 -5.73187 10.5974 --4.60991 -5.15527 9.92163 --3.7084 -5.00244 10.2968 --3.81329 -5.97925 10.6625 --4.09067 -5.38389 11.442 --3.09952 -5.4278 11.6103 --2.70696 -5.46075 12.5833 --3.188 -4.62138 12.6115 --3.89235 -4.86819 13.2257 --4.84442 -4.95947 12.806 --4.35443 -4.06582 12.9198 --4.60355 -3.19741 12.4094 --4.716 -3.0358 11.4843 --5.61119 -3.09122 11.9241 --5.74007 -3.74745 11.1754 --5.47902 -4.67854 11.5321 --6.29496 -4.85371 12.1286 --6.47295 -5.62984 11.4639 --7.20664 -5.09262 11.127 --7.34059 -5.88215 10.4676 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5.92514 -10.4956 --12.1423 5.80124 -11.326 --12.121 6.78778 -11.0987 --12.9143 6.93877 -11.697 --13.7314 6.65583 -12.1695 --13.8064 6.86468 -13.1514 --13.2637 7.62414 -12.8685 --12.2831 7.67504 -13.3531 --11.6904 8.43474 -13.7593 --12.0608 9.03903 -14.4133 --11.5834 9.73436 -15.0589 --12.1293 9.73247 -15.9326 --11.7453 10.6302 -15.642 --12.5464 11.047 -15.9865 --12.3475 10.8125 -16.9538 --13.1472 11.1476 -17.3175 --13.6442 11.9611 -17.0824 --12.8392 12.0561 -16.4647 --12.0166 12.393 -16.1229 --11.0605 12.3799 -16.6323 --10.9556 11.8423 -15.7424 --10.2583 11.8322 -15.0049 --11.224 11.6336 -14.7944 --11.5951 11.2502 -13.9739 --12.3023 11.45 -13.3081 --12.3345 11.6866 -12.3658 --13.1079 11.075 -12.2309 --13.4915 10.2274 -12.6637 --13.9188 10.0896 -11.8006 --14.0852 9.13709 -11.7264 --13.3136 8.6988 -11.2906 --13.6979 7.85792 -10.9444 --14.4628 7.33085 -10.5084 --14.3394 7.93284 -9.82093 --13.7403 8.63743 -9.39324 --13.6749 9.02866 -8.51969 --14.2466 9.85769 -8.09473 --15.0836 9.81678 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--9.87492 11.9178 -9.40351 --9.50433 12.255 -8.51083 --9.41779 12.6206 -7.61336 --10.3854 12.869 -7.89155 --9.77932 13.4831 -8.34283 --9.34388 14.1003 -8.86351 --8.91205 14.9276 -9.10934 --8.34379 14.9026 -8.19351 --8.72096 15.6074 -7.55903 --9.23897 16.3911 -7.58802 --9.89541 17.0091 -7.14479 --10.1028 17.6491 -7.87931 --9.55659 17.1494 -8.55461 --9.88228 16.478 -9.24285 --10.3345 15.8526 -8.50764 --11.0622 16.312 -9.02452 --11.768 16.6231 -9.71404 --11.035 16.85 -10.2847 --11.0852 17.8233 -10.1868 --10.7931 18.2904 -11.017 --10.8778 18.6324 -11.977 --9.90642 18.8547 -12.0391 --9.3158 19.4724 -12.6368 --9.3935 20.0821 -11.6985 --8.96496 20.0166 -10.796 --8.10923 19.4685 -10.6281 --7.96916 18.4187 -10.5128 --7.66358 17.8827 -9.72894 --8.64395 18.0088 -9.77337 --8.42178 17.6101 -10.7238 --8.84358 17.7411 -11.5549 --8.09848 18.1395 -12.0981 --8.12608 17.1816 -12.1503 --7.73869 16.3987 -12.5357 --8.56562 16.2134 -11.9648 --9.20255 15.3641 -11.7726 --10.1144 14.9641 -11.8351 --10.8043 15.6149 -11.3459 --11.0416 16.6221 -11.5991 --11.9965 16.93 -11.9481 --11.7907 16.2391 -12.643 --11.019 16.1459 -13.2435 --11.3424 16.9234 -13.8054 --12.2293 16.6471 -13.4913 --12.8466 16.9463 -14.3352 --13.5462 17.582 -13.897 --12.9279 18.0186 -14.5581 --13.2302 18.6221 -13.857 --13.6477 19.3211 -13.3342 --13.076 19.8372 -12.6638 --12.2211 19.8471 -12.1552 --12.3387 20.7215 -12.5581 --13.1613 20.9466 -12.9803 --14.0885 20.6239 -12.8002 --14.8475 21.2154 -12.9402 --15.1789 21.2769 -13.8733 --14.5499 20.7825 -14.4527 --14.5058 20.3139 -15.3127 --13.7783 20.2632 -15.961 --13.0518 19.6639 -16.2813 --13.2409 20.496 -16.8483 --13.1642 21.4637 -16.8193 --12.5436 22.2172 -17.1356 --12.6471 23.2191 -16.9373 --12.4117 23.911 -17.6622 --12.0578 23.2736 -18.4592 --11.5811 23.9834 -19.141 --11.4354 24.1089 -20.0668 --10.7445 23.4248 -19.8052 --10.0787 24.0327 -20.1635 --9.6097 23.4547 -19.5119 --9.90029 22.5059 -19.2356 --10.0523 22.298 -20.113 --9.3344 21.7811 -20.5119 --9.07794 22.4998 -21.1212 --9.21124 21.8883 -21.876 --9.42316 21.2658 -22.6151 --9.73967 22.187 -22.7585 --10.1656 23.1774 -22.7186 --9.77654 24.1314 -22.4445 --8.9759 24.7109 -22.3077 --8.25412 24.6316 -21.6857 --7.27427 24.7619 -21.6247 --6.54359 25.2959 -21.1284 --6.65122 26.2115 -20.8181 --6.14855 26.905 -21.3859 --5.35633 26.6836 -21.8795 --4.72694 25.9405 -21.8735 --4.52641 26.8928 -21.5523 --4.02404 27.6726 -21.2319 --3.43662 27.6983 -20.4234 --3.49027 26.9503 -19.898 --4.45253 27.2177 -20.1739 --4.78603 26.6204 -19.3563 --4.79965 25.6812 -19.1674 --4.33611 25.7883 -20.0774 --3.97427 25.2573 -20.8591 --3.16291 25.6841 -20.4838 --2.70715 25.7557 -19.6281 --3.34466 25.334 -18.9918 --3.24672 24.5092 -19.5742 --3.14685 23.9516 -20.3831 --2.29345 24.436 -20.5106 --2.2565 24.0397 -21.4706 --3.24449 24.1482 -21.6721 --3.57164 24.0784 -22.6893 --2.95838 23.6687 -23.3418 --2.0237 23.5581 -23.6042 --2.15702 22.6904 -24.1579 --2.88044 22.2207 -23.6289 --3.33475 22.6366 -24.5129 --3.98398 22.8689 -23.7803 --4.91275 22.6509 -23.2302 --5.393 22.5389 -24.1259 --5.68906 23.5321 -24.088 --6.19553 24.3429 -24.5565 --7.0294 24.0385 -25.0881 --6.82001 23.5032 -24.2645 --7.56611 22.9496 -24.6594 --8.4883 22.877 -24.2504 --8.59055 22.0901 -24.7802 --8.3167 21.6662 -25.6681 --7.68023 21.1118 -26.1844 --7.8354 20.1774 -25.8419 --8.42681 20.0461 -26.664 --8.18065 19.0552 -26.6916 --7.51311 18.5187 -26.1717 --7.07185 19.4411 -26.1841 --6.50884 20.2265 -25.959 --5.84644 20.9367 -26.0056 --5.39991 20.0602 -25.7313 --4.89503 19.3826 -25.1075 --4.02356 19.6633 -24.7456 --4.51957 19.6615 -23.9052 --4.38959 20.619 -23.8046 --4.36685 21.2171 -24.5208 --4.49771 20.6147 -25.367 --4.05613 20.2195 -26.1561 --4.26248 20.6057 -27.0956 --3.31589 20.7395 -27.4278 --2.41163 20.7148 -27.7637 --1.92951 21.2675 -28.2867 --0.922388 21.2329 -28.2031 --0.08968983 20.8633 -27.8661 -0.579416 21.4294 -28.3143 -1.42354 21.8358 -27.9173 -2.23043 21.2793 -27.8389 -1.98013 20.284 -27.6042 -1.8996 19.3417 -27.2977 -2.36922 18.7285 -26.708 -3.17338 19.2594 -26.3534 -2.84205 18.4889 -25.8574 -2.88698 17.6027 -26.2286 -3.00777 17.4275 -25.2488 -3.63211 18.1352 -24.8896 -2.80852 18.7262 -24.7551 -2.14802 18.8269 -23.9294 -2.64452 19.5556 -23.3938 -1.99671 20.2875 -23.5477 -2.26555 19.8358 -22.6511 -2.19094 20.2373 -21.7118 -2.10536 20.9834 -21.0004 -1.90887 21.5993 -20.2119 -0.972559 21.8702 -20.3211 -0.279601 21.4791 -19.7057 --0.705841 21.6374 -19.7776 --0.438877 22.2127 -19.0309 --1.2557 22.7447 -19.1901 --1.60909 22.578 -18.2801 --1.71428 22.3257 -17.3105 --1.59912 23.2839 -17.1272 --2.48515 23.4746 -17.6534 --2.256 24.0985 -16.8998 --3.26995 24.2466 -16.8581 --4.06595 24.8947 -17.131 --5.04625 25.1263 -17.3091 --5.86078 25.068 -16.7632 --6.41083 25.7097 -16.3225 --6.93115 25.2073 -15.6727 --7.09152 24.8627 -16.5868 --7.66076 24.5221 -17.4461 --7.98287 25.3591 -16.912 --8.91029 25.0829 -17.1944 --9.54724 25.2852 -17.9858 --9.38031 24.7345 -18.7444 --8.45275 24.6249 -18.4158 --7.71621 24.2433 -19.058 --6.89109 24.6139 -18.7758 --6.06184 24.7097 -19.3217 --5.63641 24.0331 -18.6887 --4.87343 23.3651 -18.2794 --4.12726 22.7446 -18.3242 --3.87981 21.9268 -17.6624 --3.31338 21.3461 -17.136 --2.59596 21.7727 -16.6364 --1.74225 21.4149 -16.3054 --1.48782 22.223 -15.7457 --1.9112 22.6999 -14.9424 --1.69264 22.3421 -14.0948 --1.52592 21.284 -14.0444 --0.679564 20.6696 -14.1256 --0.743139 20.4553 -15.1513 -0.228292 20.1203 -14.8937 -0.384682 21.1527 -14.9868 -1.32462 20.7329 -14.7043 -2.02934 20.1062 -14.8325 -1.22964 19.9941 -15.4352 -1.74351 19.9673 -16.2447 -1.76725 20.7604 -16.8306 -1.83915 20.4504 -17.772 -1.09727 19.9095 -17.3408 -0.178765 20.3928 -17.525 --0.765846 20.2346 -17.8901 --1.40564 19.5188 -17.7863 --1.81134 18.8542 -18.4161 --2.76669 18.9306 -18.5772 --2.75645 18.3511 -19.3725 --3.24746 17.841 -20.1006 --2.86227 17.3824 -20.8545 --2.7866 17.2876 -21.9126 --3.70177 17.1064 -22.0908 --4.62685 17.3987 -21.909 --5.56296 17.7387 -22.2044 --6.13527 17.4277 -21.4118 --6.48379 16.6517 -20.9178 --6.21196 15.7736 -20.5809 --6.39129 16.5155 -19.9413 --5.69978 17.2098 -19.6148 --4.74718 17.4475 -19.9659 --5.08473 17.4052 -20.8509 --4.13209 17.7419 -21.0555 --4.38059 18.616 -21.4297 --4.84587 18.7286 -22.3187 --5.81624 18.7224 -22.5462 --6.30509 19.5408 -22.7177 --7.09012 19.6783 -23.2878 --7.65822 18.9128 -23.7005 --8.19639 18.8836 -24.5589 --8.94636 18.822 -23.9591 --9.1262 18.1071 -24.6472 --8.62223 17.6387 -25.2888 --8.879 16.6541 -25.4349 --9.84046 16.2638 -25.3929 --10.5389 16.6681 -24.7457 --11.3337 16.9714 -25.1467 --11.6457 17.6255 -24.4843 --11.2794 17.559 -23.5804 --10.475 16.9619 -23.1827 --10.255 17.0667 -22.2102 --10.4036 18.0419 -22.1949 --10.9966 17.8599 -21.4517 --11.2797 18.8102 -21.4447 --11.9142 19.0787 -20.7627 --12.5144 19.5275 -21.409 --12.2066 19.965 -22.2321 --12.5156 20.552 -23.001 --12.5045 21.187 -22.2053 --12.7417 21.7502 -21.4423 --12.8964 22.7084 -21.3866 --13.9131 22.681 -21.8258 --14.3758 22.2431 -21.0263 --14.8647 23.0525 -21.0359 --14.5584 22.8218 -20.1286 --14.7985 22.0132 -19.6184 --14.4688 22.6363 -18.8827 --14.0488 23.0163 -18.0261 --14.886 22.7135 -17.6643 --15.4933 22.7031 -16.8333 --16.4472 22.6861 -16.6845 --16.9297 23.4613 -17.0486 --17.4553 23.1975 -16.1974 --17.4384 22.1895 -16.1858 --17.7671 21.8853 -17.0631 --18.1505 22.7583 -17.3282 --19.1199 22.9503 -17.492 --18.9713 23.4582 -18.3745 --18.7788 24.0348 -17.5689 --18.8353 24.8945 -17.0022 --17.931 24.8506 -16.5234 --18.3413 25.4879 -15.8873 --18.9195 26.2724 -15.6417 --19.5567 26.0758 -14.9093 --20.2492 25.3409 -14.9651 --20.1547 24.3467 -14.8352 --20.3806 23.4084 -14.4959 --21.2508 23.0048 -14.1167 --20.608 23.3982 -13.4364 --21.135 24.224 -12.9775 --21.082 24.165 -11.9555 --21.078 25.0963 -12.2913 --20.4379 25.7596 -12.3275 --20.8087 25.6697 -11.4048 --21.2058 26.5472 -11.1733 --21.3568 27.4252 -11.5125 --21.6976 28.2583 -11.0988 --21.2907 29.0528 -11.3912 --21.3143 29.9547 -10.904 --21.1055 29.2174 -10.2362 --21.5275 29.0688 -9.38615 --21.4881 28.3554 -8.66938 --20.8954 27.9523 -7.94807 --20.7617 27.8161 -7.00101 --20.0983 28.0024 -6.21194 --19.8757 28.2517 -7.16327 --19.2405 28.8017 -6.59631 --18.9174 28.1814 -5.8509 --19.0103 27.216 -5.65812 --18.1281 26.8665 -5.3782 --17.8572 26.7595 -6.27854 --17.1569 26.0102 -6.12834 --17.4746 25.3195 -5.53645 --17.9898 24.5048 -5.77223 --18.6454 25.1992 -6.01774 --19.0855 25.2177 -6.90051 --18.682 24.3913 -7.28745 --18.0553 24.8679 -7.95185 --17.6638 24.8329 -8.8879 --18.3294 25.5536 -8.91988 --18.4088 24.8576 -9.68244 --18.586 24.026 -10.1039 --17.9249 23.6456 -10.7845 --17.0516 24.0411 -11.0483 --16.5017 23.3233 -10.6564 --16.3561 22.41 -11.0781 --17.0744 22.0984 -11.7084 --18.0378 22.3456 -11.6975 --18.6827 21.5415 -11.3946 --18.3013 21.6857 -10.4365 --18.5177 20.7327 -10.6681 --18.4506 20.191 -9.87382 --18.3471 21.0885 -9.4306 --18.9093 21.8011 -9.16562 --19.7787 21.7505 -9.6283 --20.6002 21.7779 -9.23764 --21.2625 21.3139 -9.87976 --22.0529 21.9663 -9.95112 --22.1166 22.6007 -9.17604 --22.5304 23.2615 -8.56953 --23.3 22.5608 -8.70092 --23.8527 21.702 -8.40181 --23.1102 21.3415 -8.91992 --22.3285 20.7602 -8.78978 --22.2323 19.857 -8.353 --21.9189 18.8744 -8.26196 --21.2515 18.1592 -8.406 --20.9144 18.3185 -9.26767 --20.2254 18.4852 -9.946 --19.5078 18.9801 -10.4429 --19.5167 18.8383 -11.4589 --18.8223 19.5437 -11.6419 --18.7482 19.5817 -12.6358 --18.0227 19.8982 -13.2685 --17.9326 19.7366 -14.218 --18.8692 20.0523 -14.2485 --18.6917 20.6717 -14.9964 --19.1649 21.4311 -15.4676 --19.2534 20.6509 -16.0826 --19.8237 19.9375 -16.4357 --19.1954 20.2994 -17.1942 --20.1831 20.3139 -17.5205 --20.9911 19.7129 -17.9003 --20.4916 18.7791 -17.922 --19.7263 18.3784 -18.3821 --19.7377 19.1666 -18.9322 --19.0996 18.4747 -19.3618 --18.1837 18.9355 -19.2861 --18.391 19.6242 -18.5737 --17.5957 19.9307 -17.9814 --16.8431 19.6886 -17.4423 --16.8194 20.3625 -16.7043 --16.3663 19.4509 -16.5989 --15.4786 18.9334 -16.7035 --15.3092 18.0174 -16.3338 --15.7429 17.1098 -16.1361 --16.5245 17.6533 -16.3658 --16.8815 17.0972 -17.1226 --17.583 16.4027 -16.8388 --17.2917 15.4887 -16.6956 --16.5927 16.1753 -16.368 --16.8966 15.5209 -15.6342 --17.6566 16.0222 -15.2716 --17.4462 16.9166 -15.5493 --16.473 17.0864 -15.3048 --16.2915 17.8754 -14.7387 --17.1547 17.5974 -14.3945 --17.3836 18.3211 -13.8207 --18.3659 18.255 -14.044 --18.9548 17.5688 -14.4273 --18.5931 16.6554 -14.6458 --18.763 16.2806 -15.5964 --18.2192 15.6625 -16.093 --18.6562 16.1156 -16.7741 --19.3915 15.6097 -17.1961 --19.1605 14.5608 -17.1772 --18.3917 13.8977 -17.1245 --17.7561 13.6735 -17.8765 --17.0842 13.5022 -17.198 --16.5036 12.7112 -17.4272 --15.9118 13.4112 -17.6533 --15.1072 13.3128 -17.0732 --14.511 12.5122 -17.1067 --14.1634 13.0431 -17.8051 --14.537 12.7238 -18.6061 --13.7921 13.4773 -18.6616 --13.327 14.2591 -19.0998 --13.1053 13.8357 -19.9241 --13.2167 12.9288 -20.3814 --13.5809 12.5038 -21.0877 --12.6369 12.4815 -21.2536 --13.2132 11.8524 -21.6836 --13.5629 12.3368 -22.5119 --13.3936 12.4595 -23.5634 --12.8153 13.3182 -23.622 --12.6197 14.1346 -22.9946 --12.5796 13.5425 -22.2309 --12.6147 13.7285 -21.2203 --11.8391 13.7961 -20.6729 --11.098 14.4858 -20.6641 --10.4501 15.1228 -20.2752 --10.8671 15.6371 -19.5243 --10.1616 16.2579 -19.1302 --10.4056 17.1487 -18.8327 --9.5936 17.2362 -18.1701 --9.15413 17.6697 -18.9167 --9.91365 18.2464 -19.0658 --9.91894 18.2469 -20.0817 --8.9767 17.9107 -20.2262 --8.62208 18.6668 -19.8859 --8.10516 19.0714 -19.1382 --8.4135 19.9056 -18.6176 --7.51944 20.1954 -18.2364 --7.73067 21.129 -18.5238 --7.89111 20.8226 -19.513 --7.09605 21.0392 -20.053 --6.32802 21.3295 -20.622 --6.17189 20.4461 -21.1387 --5.44292 20.5008 -21.7746 --5.72821 21.3836 -21.4194 --5.91619 22.3155 -21.1032 --5.32545 22.0619 -20.2886 --5.57911 21.7088 -19.4318 --6.64238 21.7151 -19.3333 --6.42805 22.1402 -18.5104 --6.39052 22.6156 -17.6179 --6.45965 22.9552 -16.6638 --6.85692 22.6823 -15.8675 --7.82127 22.5429 -16.0288 --7.72525 21.934 -16.831 --7.34732 21.2336 -16.157 --7.34853 20.6421 -15.3204 --8.34664 20.4928 -15.1199 --9.18492 20.4306 -15.5828 --9.78814 19.8163 -16.095 --9.57579 19.9918 -17.0262 --8.95784 20.6611 -17.5431 --8.95119 21.5849 -17.3349 --9.00486 21.3433 -16.4091 --9.92302 21.5234 -16.1066 --10.1711 22.2567 -16.7326 --10.5909 23.0654 -16.4196 --11.1981 22.9869 -15.7007 --11.4304 22.3251 -14.9874 --12.4792 22.5263 -14.9055 --12.1108 22.0145 -14.1324 --13.0069 21.4681 -14.0622 --13.3425 22.036 -13.2905 --14.1079 22.5278 -13.6366 --15.0095 22.7575 -13.2273 --15.3384 23.681 -13.1197 --15.959 23.6504 -12.3366 --15.8609 24.3801 -11.7011 --14.8786 24.4823 -11.5535 --14.2846 25.2791 -11.208 --13.4996 25.9202 -11.4407 --12.9262 26.7071 -11.5314 --12.3071 26.8692 -10.7963 --11.5622 27.5212 -11.0253 --10.9882 28.2486 -11.2888 --10.3941 27.5025 -11.6372 --10.5639 26.7779 -12.2363 --10.898 26.7859 -13.166 --9.95706 26.7578 -13.5291 --9.81758 26.0716 -14.3025 --9.71486 25.6984 -15.2364 --10.3761 25.055 -14.9765 --11.3496 25.129 -14.5475 --11.5316 24.289 -14.1536 --12.391 24.4356 -13.6826 --12.337 24.2292 -12.672 --13.1242 24.8186 -12.7432 --13.0318 25.5835 -13.2752 --13.904 25.1778 -13.4806 --14.897 25.2101 -13.4445 --14.809 25.0855 -12.4429 --15.2903 25.9466 -12.4582 --15.053 26.8761 -12.4189 --15.2812 27.2016 -11.4913 --15.3351 26.2812 -11.1775 --16.0617 25.616 -10.8492 --16.0032 25.1854 -9.99845 --16.1285 25.5489 -9.04365 --15.8078 26.3847 -9.44892 --16.1391 26.5524 -8.49049 --16.1832 27.0683 -7.69951 --15.4427 27.5391 -8.11986 --14.6918 28.2627 -7.97198 --14.2284 28.3085 -8.8646 --13.6451 29.0907 -9.13281 --12.9748 28.4782 -8.75857 --12.2486 28.0951 -9.4765 --11.5454 28.2528 -8.78302 --10.633 28.2504 -8.45806 --10.186 28.4538 -9.32573 --10.2765 27.6491 -9.92267 --9.40239 27.8343 -9.68725 --9.40993 26.8368 -9.65988 --8.42934 26.7872 -9.35304 --7.58915 26.7174 -9.8157 --8.3341 26.7774 -10.5435 --8.01295 27.6919 -10.735 --7.32195 28.3 -10.9202 --6.89106 28.3345 -11.8235 --7.00012 28.0228 -12.7399 --6.50072 28.9055 -12.7716 --6.38786 28.8971 -13.7371 --5.91539 29.0708 -14.5948 --5.34064 28.3723 -14.3382 --4.59722 28.6356 -13.6717 --5.11382 27.8475 -13.2373 --4.80814 26.9477 -13.1581 --4.04938 26.2223 -13.3405 --3.36292 25.4816 -13.1822 --3.58533 24.546 -12.9209 --3.49651 23.6117 -12.8316 --3.68158 23.511 -13.7937 --3.736 24.4278 -14.1601 --2.89986 24.087 -13.8382 --1.90157 24.12 -13.6564 --1.02048 24.6681 -13.6493 --0.618797 25.5464 -13.5999 -0.227835 25.6452 -14.1878 -0.993462 26.2216 -14.0015 -0.982784 27.1191 -14.4854 -1.26824 28.006 -14.9575 -0.931845 28.6786 -14.334 -1.79264 29.1347 -14.3002 -2.80076 29.3221 -14.5685 -2.83231 30.206 -15.0177 -2.86297 30.7271 -14.1903 -2.42485 31.0256 -13.3156 -2.36078 31.0829 -12.3558 -1.37177 30.6735 -12.2671 -0.514087 30.0633 -12.1655 -0.546746 29.165 -12.568 --0.08639763 28.6649 -11.9709 --1.02798 28.3833 -11.8806 --0.607485 27.6295 -12.3139 -0.05152617 27.5321 -13.0036 -0.771882 28.1804 -13.2704 -1.56261 28.6007 -12.8092 -1.817 27.818 -12.1854 -1.55247 27.2198 -11.4174 -0.652395 26.9853 -11.0497 -0.518275 25.9693 -10.8833 --0.02905953 25.1009 -10.7926 --0.449576 24.7718 -11.641 --1.29751 24.8414 -11.2169 --1.54881 24.0928 -11.8488 --2.46114 24.0608 -11.6715 --2.79427 23.1107 -11.6258 --2.93695 22.8085 -10.6563 --3.14385 23.638 -10.1544 --3.76922 23.8345 -9.47365 --3.47175 23.137 -8.86847 --2.84627 23.8544 -8.56338 --2.73572 23.7725 -7.61683 --2.39551 24.7604 -7.64407 --2.22387 25.52 -7.00309 --2.32173 26.3907 -6.5404 --1.61036 26.6172 -5.96735 --2.26756 26.3504 -5.18927 --2.78497 25.9674 -4.44158 --3.72655 26.1852 -4.60136 --4.07239 25.3857 -4.19268 --4.46312 26.322 -3.964 --4.59394 25.7484 -3.16226 --4.38522 24.7752 -3.04061 --5.08541 24.3265 -3.7155 --5.0262 24.1421 -4.68081 --5.95318 24.282 -5.01652 --5.76498 25.26 -4.99598 --6.72967 25.1512 -4.52696 --7.14742 24.8176 -5.36489 --7.59333 25.6694 -5.05452 --8.24176 25.1675 -5.58518 --8.35875 25.556 -6.50822 --8.55512 24.6626 -6.81904 --8.88901 24.4082 -5.86374 --9.79949 24.7059 -5.72231 --10.157 24.5206 -6.65131 --10.7042 25.3713 -6.64679 --9.94041 25.8535 -7.04461 --9.33635 25.8341 -6.22062 --9.26124 26.3752 -5.40983 --9.43016 27.1609 -4.79076 --8.40748 27.0483 -4.61062 --8.44901 27.3246 -3.66324 --7.40141 27.4138 -3.65667 --6.86415 27.9894 -4.21675 --6.57933 28.0353 -3.22844 --6.86289 27.6708 -2.32014 --6.63123 26.6647 -2.35695 --7.50026 26.2705 -2.22904 --6.80416 25.5621 -2.28186 --6.8485 25.5709 -1.33995 --7.40782 24.7808 -1.06255 --8.42413 24.7414 -0.7557619 --9.00158 25.5502 -0.6837289 --9.05794 26.4305 -0.2883169 --9.9976 26.2224 -0.1894149 --9.9276 27.0359 0.4121051 --10.7148 26.4639 0.6651241 --11.4159 26.2644 1.21016 --11.5337 25.2677 1.51979 --12.3684 24.9942 1.01142 --12.9266 24.1716 0.7160131 --13.1949 23.3046 0.2486961 --12.7128 22.3727 0.2580371 --12.9944 21.594 -0.1386649 --12.5942 20.7376 0.04480232 --12.1467 21.1022 -0.7755619 --11.6112 21.0742 -1.59928 --12.0619 21.8298 -2.00038 --11.3036 21.7713 -2.63458 --10.9871 22.6595 -2.40475 --10.0629 22.6028 -2.64965 --9.4831 22.5397 -3.50657 --8.60425 22.5618 -3.17175 --7.75394 22.9604 -3.28385 --7.67708 22.0517 -3.76677 --6.9395 21.361 -3.81976 --7.24653 20.5995 -3.28062 --6.53168 20.5713 -2.56719 --5.60198 20.8814 -2.48193 --5.97888 20.0964 -1.99376 --5.74671 19.9216 -1.01853 --6.33028 19.1381 -1.41105 --7.05727 19.8352 -1.25061 --7.45247 20.5159 -1.87352 --8.31444 20.0625 -1.83087 --9.31825 20.0491 -1.91194 --10.3203 20.0759 -1.74 --9.867 19.429 -2.4166 --10.4809 20.0657 -2.78223 --11.3258 19.9226 -2.23257 --11.6383 19.4476 -1.39513 --12.3968 18.8033 -1.05563 --12.2435 17.7914 -0.9772189 --12.4967 17.35 -0.1290289 --13.0849 16.8398 -0.7972539 --13.9668 17.3002 -0.9750299 --14.829 16.8964 -0.5425189 --15.5051 16.3379 -0.9757509 --16.0163 17.1366 -1.05127 --16.0248 18.0935 -0.6910139 --15.169 18.3382 -1.16318 --14.7944 18.9713 -1.79521 --14.701 19.9892 -2.18799 --13.7672 20.297 -2.0093 --13.5998 19.8725 -2.90031 --12.8092 20.4746 -2.78521 --13.4468 21.0603 -3.27559 --13.2875 22.0099 -3.13464 --13.2867 22.4821 -4.07998 --13.1075 21.6904 -4.76617 --12.632 21.6981 -5.67303 --11.7608 21.9768 -6.11895 --11.6352 22.8496 -6.45865 --11.2403 23.7859 -6.45098 --12.0597 23.996 -6.06343 --11.6674 23.3905 -5.36961 --10.734 23.1127 -5.22569 --10.1546 23.9623 -5.03411 --9.70812 23.2441 -4.55054 --8.86842 23.5807 -4.07795 --8.35516 24.4287 -4.01282 --8.46593 24.6916 -3.05857 --8.88929 25.2915 -2.34038 --9.68188 24.6697 -2.26132 --10.5765 25.1186 -2.2224 --10.9996 26.0825 -2.28861 --10.7139 27.0046 -2.02301 --10.7619 27.9468 -1.67302 --11.7349 28.0126 -1.47576 --11.4493 28.8837 -2.08002 --11.9556 29.2223 -2.9112 --11.9022 28.5577 -3.6642 --12.8697 28.5462 -3.6301 --13.7971 28.6232 -3.92375 --14.13 28.4966 -2.98685 --13.3368 28.0875 -2.57327 --13.9647 28.0662 -1.80142 --14.2893 28.8454 -1.23268 --14.3923 28.5564 -0.3124949 --14.3484 27.6115 -0.2961499 --14.4705 27.0422 0.5481081 --14.3481 26.376 1.30187 --14.5002 25.4276 1.11822 --14.0699 24.7213 0.6465191 --14.3993 24.7542 -0.2956739 --15.0262 24.0047 -0.4039019 --14.8595 23.4295 0.4349161 --14.2523 23.8298 1.18446 --15.1098 24.2484 1.11124 --15.4309 23.9022 2.00157 --15.9966 23.4999 1.25703 --16.7886 22.9665 1.25572 --17.1677 22.1289 0.8845051 --16.4092 21.5685 1.17879 --16.2491 20.5752 1.31363 --15.8362 20.2401 2.11894 --15.9536 21.0893 2.58863 --16.8857 20.7321 2.38378 --17.6349 20.2364 2.84403 --17.7201 19.7541 3.84054 --17.9795 18.8167 3.54854 --17.4485 18.0926 3.9157 --16.6928 18.5542 4.44577 --16.3243 17.6367 4.78648 --15.5163 17.3144 4.68146 --14.7939 16.7051 4.41267 --15.1713 16.5617 3.5159 --14.3761 16.9463 3.04978 --13.3997 17.0154 2.84784 --13.1107 17.9976 2.9204 --12.2514 17.6833 2.53412 --12.124 16.765 2.34532 --12.4115 16.0783 1.60561 --12.6731 16.8234 0.9824071 --12.3746 16.0283 0.4567341 --11.4884 16.4839 0.4543361 --11.1686 17.4527 0.4818031 --10.9695 17.9587 -0.4017159 --10.0807 18.3351 -0.5785599 --9.59265 17.9943 0.2143811 --8.95347 18.6159 0.6346391 --8.7249 17.9349 1.20472 --9.04812 17.6102 2.1561 --9.96379 17.2137 2.01083 --10.1869 16.2446 2.3471 --9.1699 16.2802 2.6654 --8.31943 15.8844 2.37684 --7.78271 15.0215 2.57593 --8.50082 14.8202 1.90673 --8.78066 14.4989 0.9468371 --8.86754 15.5442 0.9048101 --8.30696 16.2558 0.3159841 --8.04601 16.9612 0.9563871 --7.69183 17.4963 1.70479 --7.13855 18.1835 1.2749 --7.4281 18.3633 0.3808761 --7.00259 17.4979 0.06798982 --6.7232 17.803 -0.8083129 --6.19165 17.5697 -1.62483 --6.28592 16.8958 -2.25856 --6.67185 17.6004 -2.87322 --7.4868 17.2876 -3.28144 --7.51301 17.9413 -4.08848 --8.0112 17.4127 -4.7376 --8.74263 17.1766 -4.0921 --9.36036 16.3988 -3.78561 --9.70093 15.4757 -3.51676 --9.49753 15.5486 -4.53466 --9.19841 14.714 -4.11965 --8.36881 15.1722 -3.77303 --7.38705 15.258 -3.69663 --6.94743 15.8081 -2.98187 --5.9228 15.7434 -2.95574 --6.12196 14.8308 -3.31287 --6.7352 14.6883 -2.53791 --6.15258 15.0674 -1.74672 --5.56504 14.2638 -1.58806 --4.90893 14.8907 -1.19285 --4.01576 14.5625 -1.40581 --4.13094 13.6902 -1.7212 --4.00395 13.5656 -2.67316 --3.63922 12.6484 -2.97125 --3.90605 13.1123 -3.84034 --4.33045 13.8595 -4.31179 --3.53014 14.133 -4.79562 --2.96688 14.1699 -3.95276 --2.34956 13.4127 -4.21847 --1.9445 13.2196 -5.13027 --1.73125 13.0277 -6.09755 --2.31753 12.1487 -6.18908 --3.04616 11.7121 -6.70155 --3.38088 12.4201 -7.25242 --3.63451 12.653 -8.19642 --4.06455 13.4223 -7.67528 --3.67569 13.8755 -6.90435 --4.63842 13.6236 -6.62689 --4.16669 14.1612 -5.89694 --4.97391 14.0091 -5.26327 --5.75549 13.4699 -5.1642 --5.76082 13.2638 -6.08387 --5.25742 12.38 -6.48447 --4.49101 11.9739 -6.03591 --3.65751 11.8585 -5.63941 --4.27313 12.0383 -4.87845 --4.82404 11.1501 -5.12182 --5.33104 11.8989 -4.71756 --6.01499 11.1007 -4.67094 --6.56198 11.4859 -3.97679 --6.19297 11.0599 -3.11253 --6.19286 11.6618 -2.31901 --7.08648 11.8787 -1.91788 --7.27496 10.9286 -2.14475 --7.57549 10.6198 -1.18939 --8.40308 10.5346 -1.69016 --7.67286 9.90782 -2.13826 --6.83968 9.48635 -2.63757 --5.96889 9.64263 -2.20968 --5.2546 9.72186 -1.46231 --5.54801 9.44483 -0.5157079 --4.9479 8.64131 -0.7690009 --5.08498 7.94854 -1.40208 --4.66366 8.66612 -1.92837 --4.59865 9.38835 -2.55612 --3.6967 9.10581 -2.99902 --4.06092 9.61925 -3.7225 --3.27418 10.3177 -3.52223 --3.59235 11.2144 -3.83125 --4.57677 11.1786 -3.94186 --5.33152 10.5437 -3.80092 --5.13124 10.2729 -2.80878 --4.61791 10.7122 -2.10895 --3.76775 11.2416 -2.13944 --2.74771 11.0717 -2.06481 --2.50457 11.7525 -2.82554 --2.01723 11.2731 -3.55926 --1.91899 10.4028 -3.3217 --1.76519 9.64807 -3.96587 --1.3535 10.3545 -4.45657 --0.390397 10.6946 -4.17235 --0.355152 11.1812 -4.97259 --0.287418 12.2081 -5.27012 -0.531012 11.8584 -4.85601 -1.33026 12.2606 -5.3401 -1.29225 13.1862 -5.80974 -2.00121 13.1626 -6.49269 -2.69158 13.8873 -6.3547 -1.7968 14.4144 -6.21558 -0.863647 14.7099 -6.27182 -0.259662 15.1109 -7.03757 -0.289103 15.9579 -6.51088 --0.415133 16.1376 -7.18242 --0.419349 17.1618 -7.14214 --1.10525 16.9006 -7.8289 --1.66516 16.1055 -7.74411 --2.0667 15.7719 -8.66119 --2.94657 15.8772 -8.28159 --3.21487 15.9315 -7.32682 --3.99887 16.2272 -6.86744 --4.52851 15.633 -6.25469 --4.44251 15.328 -7.19392 --4.22855 15.3672 -8.18677 --4.62213 15.1531 -9.07548 --3.88642 15.7396 -9.29181 --3.25961 16.4842 -9.47357 --3.5545 17.4455 -9.61166 --4.01084 17.8092 -8.80678 --4.46403 18.5802 -8.38168 --4.85587 17.6472 -8.38634 --5.28183 17.7818 -7.46286 --5.60067 17.4537 -6.49386 --4.8209 18.0863 -6.63749 --4.98311 18.4147 -5.69404 --5.28415 19.2468 -6.08955 --4.5794 19.1643 -6.78392 --4.42917 19.9329 -7.42815 --5.06808 20.2583 -8.18302 --4.69449 20.1681 -9.07598 --3.96771 20.4893 -8.56137 --3.65166 21.5439 -8.53391 --4.30005 21.4194 -9.29377 --3.44383 21.4643 -9.72771 --3.02155 20.5957 -9.51807 --2.84679 19.9663 -10.2751 --3.26211 19.0727 -10.2317 --3.05739 18.8914 -11.1916 --3.88404 18.4152 -11.2376 --4.90936 18.6182 -11.0904 --5.53993 19.0963 -10.4939 --6.5366 19.059 -10.6481 --6.80076 20.0625 -10.4798 --7.60172 19.8863 -9.79531 --8.43092 19.9642 -9.18499 --8.25176 20.8935 -8.87036 --7.76198 21.2613 -8.08439 --7.39067 22.0731 -8.51964 --7.26226 21.7124 -9.45001 --6.40944 21.6815 -8.96149 --6.52191 22.5251 -9.53758 --5.98349 23.3807 -9.50507 --6.2184 23.7251 -8.64267 --5.35877 23.5766 -8.09541 --5.35856 22.9059 -7.35165 --5.10302 22.3702 -6.56531 --5.92263 21.8157 -6.19349 --5.72603 22.2477 -5.33475 --5.26709 22.302 -4.4414 --4.2781 22.4073 -4.24303 --4.40142 21.4096 -4.10673 --3.87639 21.3731 -4.92357 --3.09583 20.8076 -5.05922 --2.32437 21.3868 -5.10054 --1.81244 21.4566 -6.0185 --0.852445 21.3461 -5.84917 -0.01403387 20.8616 -5.93731 -0.497137 21.2607 -6.70716 --0.277966 21.0185 -7.26883 -0.611793 21.1124 -7.91477 -0.948975 20.3431 -8.46567 -1.22346 20.6265 -9.37459 -1.29313 21.6333 -9.23882 -1.11346 22.6149 -9.30655 -1.95525 22.5548 -9.87906 -2.01301 22.2365 -10.8663 -2.20081 22.03 -11.8715 -2.90779 21.9597 -12.6723 -2.23999 21.3174 -12.9892 -2.42604 20.3577 -12.7357 -2.01968 19.6332 -12.3708 -1.65707 19.114 -11.5947 -0.896686 18.5048 -11.4863 -0.762967 17.5382 -11.4146 -0.09350047 17.8047 -12.0922 --0.703807 17.5226 -11.6366 --0.973073 17.7839 -12.568 --1.76234 17.3315 -12.7391 --1.93242 18.1385 -13.2822 --2.73558 17.6078 -13.0671 --3.28527 17.9954 -13.7015 --3.83267 17.4656 -13.2572 --4.23554 18.1899 -13.8136 --4.77859 17.4249 -13.5492 --5.32182 16.5506 -13.7276 --5.16853 16.1862 -14.6876 --5.59383 15.2603 -14.8575 --5.76671 14.3906 -14.681 --5.22201 13.7431 -14.179 --4.35949 14.2349 -13.9368 --4.7864 14.4881 -13.0095 --5.02533 15.2118 -12.3172 --4.12931 14.8074 -11.946 --3.34373 15.1545 -11.4819 --3.55309 14.73 -10.6098 --2.60193 15.1252 -10.5447 --2.32246 15.322 -9.5903 --1.52283 15.8618 -9.94665 --1.13589 16.3217 -10.7674 --1.59582 17.233 -10.9072 --2.48615 16.7119 -10.8572 --3.26441 17.394 -11.0433 --3.33528 17.0033 -11.9705 --3.16339 16.3741 -12.7507 --2.73962 15.6785 -12.1446 --2.37969 14.7789 -12.5835 --2.26775 14.0894 -11.8401 --2.97231 14.2536 -11.169 --3.08335 13.3875 -11.4325 --4.06753 13.4923 -11.7207 --4.19157 12.7017 -12.2927 --4.08828 11.7107 -12.6622 --3.3268 11.2279 -12.2299 --3.86211 10.3457 -12.0529 --3.27857 10.2264 -11.2526 --3.14626 9.99729 -10.277 --3.46659 9.14845 -10.8192 --4.4038 9.53905 -10.6231 --4.33956 9.50306 -9.58421 --5.28329 9.73236 -9.19061 --5.84372 10.3504 -8.61994 --5.34746 11.2356 -8.8756 --4.7227 11.5892 -9.62785 --3.76336 11.3415 -9.75719 --4.06817 12.1895 -10.1867 --3.20752 12.2387 -10.6294 --2.41706 12.3025 -11.2187 --2.34656 11.3253 -10.9052 --1.84434 10.8353 -10.0826 --1.11819 11.4849 -10.1743 --0.76599 12.422 -10.5402 --0.551324 13.4151 -10.4299 --1.25956 13.2745 -9.75641 --1.933 12.5318 -9.83292 --2.02667 12.0519 -8.94831 --2.43133 11.5517 -8.12499 --1.94149 11.6148 -7.23882 --1.21497 11.1301 -7.79861 --0.615793 11.7121 -8.34671 --0.08581463 10.8716 -8.45062 -0.567703 10.1438 -8.40204 -0.762083 9.7094 -9.26543 -0.46003 9.5404 -10.2618 --0.377936 9.27577 -10.6489 --0.496771 8.87046 -9.80765 --0.906243 8.16166 -9.26814 --1.78581 7.91451 -9.62325 --1.67609 8.07027 -10.544 --2.06931 7.17125 -10.8292 --2.99579 7.17955 -11.1908 --3.88988 7.46934 -11.5089 --4.61256 6.95759 -11.1734 --4.67273 6.04005 -11.345 --3.69902 6.11349 -11.0277 --3.32484 5.93219 -10.1475 --3.24871 5.50527 -9.18841 --3.3437 4.65139 -8.57026 --3.57046 5.00437 -7.63426 --4.17362 5.7842 -7.83702 --4.61494 4.83575 -7.92231 --4.71294 4.9682 -6.95481 --4.80155 5.2848 -5.96035 --5.59108 5.86767 -5.61954 --5.68297 6.74112 -5.28063 --4.70028 6.7435 -5.64149 --4.58893 7.35633 -6.46836 --4.5073 7.94525 -7.23491 --5.18837 8.6192 -6.96901 --5.48383 7.70912 -7.50708 --5.43538 6.69158 -7.41726 --6.06478 6.64859 -6.69581 --6.58671 7.44297 -6.61669 --7.02309 8.25184 -7.06953 --7.56143 9.06633 -6.80492 --7.44444 9.02759 -7.82064 --7.12863 8.7977 -8.73415 --6.27837 8.30008 -8.95541 --6.56364 7.69307 -8.21319 --6.88015 7.39894 -9.1607 --6.01058 7.0083 -9.44681 --5.12674 6.74993 -9.16801 --4.93409 7.05933 -10.0641 --4.33663 7.83822 -10.2151 --4.54725 7.53602 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-16.2939 26.313 -4.98231 -15.777 25.5586 -5.17912 -16.5662 24.9629 -5.37832 -17.57 24.9104 -5.5255 -18.2732 25.4955 -5.36408 -18.7257 26.2769 -5.89328 -18.1818 25.7294 -6.59827 -17.2892 26.2185 -6.75492 -16.7967 25.8381 -7.62388 -15.8253 25.8911 -7.39111 -15.0819 25.5405 -7.91782 -14.0736 25.6651 -7.80452 -14.3604 25.9781 -8.6561 -14.7018 25.6084 -9.58421 -14.0448 26.2744 -9.82791 -14.166 27.2723 -9.50991 -13.9557 28.245 -9.74165 -14.728 28.2199 -9.21169 -15.3289 28.2781 -10.0005 -15.9207 28.3904 -9.21882 -16.1906 29.0338 -8.48827 -16.751 28.4172 -7.95621 -16.2207 27.8831 -7.27445 -15.6513 28.3137 -6.53183 -15.5735 28.2666 -5.53042 -14.5908 28.2629 -5.60871 -13.7295 27.7991 -5.43938 -13.5694 28.7832 -5.60953 -13.8662 29.3116 -6.42651 -13.1821 29.4804 -7.19373 -12.5866 28.7276 -7.33631 -12.2656 27.7672 -7.18982 -11.4346 27.8821 -7.7284 -10.6266 27.3564 -7.37696 -11.3975 26.9146 -6.94486 -10.6885 26.3198 -7.17706 -10.5375 25.3607 -7.13979 -11.2532 25.6128 -7.83456 -10.2991 25.8997 -7.99193 -9.63582 26.6916 -7.80735 -9.01637 26.1347 -8.46866 -9.37671 25.4781 -9.14923 -9.8218 24.9525 -9.95094 -9.98969 25.918 -9.8552 -9.59725 25.8919 -10.7469 -9.11889 25.3989 -11.5072 -9.46699 24.57 -11.1197 -8.59478 24.0536 -10.9347 -8.25374 23.4349 -10.2701 -8.86608 23.7577 -9.48156 -9.013 24.1864 -8.60571 -8.48142 24.7874 -9.06821 -7.93175 24.7349 -8.25639 -7.13712 25.1487 -8.69492 -7.71438 25.7957 -9.17682 -7.32037 26.6791 -8.91042 -7.94653 27.2679 -8.46207 -8.87209 27.5539 -8.36606 -8.32694 28.2443 -7.83743 -8.15194 29.0435 -7.26842 -7.61838 28.5076 -6.61877 -7.48234 29.5162 -6.61383 -6.87221 29.8948 -5.88558 -6.15401 30.0804 -5.28336 -6.74088 29.4167 -4.74588 -5.77468 29.038 -4.59699 -5.21934 28.396 -3.93992 -5.08715 27.429 -4.24579 -4.86779 26.8163 -3.45672 -5.18055 26.2694 -4.23326 -4.30604 25.9029 -4.60901 -3.91467 26.803 -4.62717 -3.7318 27.0407 -5.62902 -3.1981 27.4953 -6.2832 -3.25582 27.1334 -7.25892 -3.97146 26.3796 -7.18424 -3.40154 25.6987 -6.80528 -2.42562 25.9043 -6.67165 -1.48112 25.6243 -6.79568 -1.36324 26.1226 -5.92393 -0.411239 26.1577 -6.33569 -0.394317 26.1069 -7.33472 -0.822625 26.1115 -8.18701 --0.09859133 26.2563 -8.60635 -0.243481 25.5779 -9.22187 --0.161013 24.7561 -9.02621 -0.384021 24.3588 -9.75857 -1.20783 24.0351 -9.25555 -1.32482 23.6395 -8.36517 -1.65722 24.4501 -8.01169 -2.32103 24.5351 -8.75534 -2.82155 25.1907 -9.34462 -3.67746 25.0886 -9.82397 -3.78998 25.9566 -9.30734 -3.16196 26.4416 -9.9292 -2.4277 26.8738 -10.31 -3.14009 27.5141 -10.35 -2.97418 27.6013 -11.2589 -2.82817 27.3174 -12.1978 -3.10174 26.3602 -11.8874 -4.05891 26.6418 -11.7222 -4.99718 26.6885 -11.3701 -4.72421 27.0337 -10.507 -4.00654 27.6431 -10.8737 -4.04614 28.5915 -10.5848 -3.60539 28.9501 -11.4479 -2.84956 29.5449 -11.1673 -3.53106 30.1741 -11.45 -3.84169 30.4477 -10.5768 -4.09051 29.8684 -9.7087 -4.53718 29.3767 -8.99031 -4.40157 29.4733 -7.97785 -4.16876 30.4267 -8.03256 -5.07346 30.8829 -8.10258 -5.21195 30.9422 -7.10271 -4.56212 31.7133 -7.10815 -5.44413 31.8855 -6.64243 -5.77791 32.7257 -6.8361 -5.75212 33.4131 -6.08342 -6.18387 34.2823 -6.28149 -6.06789 35.2031 -5.83171 -5.56354 35.9154 -5.32974 -5.74727 35.9389 -4.38795 -5.78499 36.2546 -3.43191 -6.28111 36.4023 -2.60965 -7.0699 35.8113 -2.47836 -6.4694 34.9664 -2.70033 -6.997 34.4109 -2.05829 -6.03462 34.0154 -2.11893 -5.36945 34.4736 -2.81166 -4.90076 33.7402 -2.39679 -4.88937 32.7938 -2.01421 -4.04709 32.2986 -1.58988 -3.99244 31.9571 -2.52856 -3.18357 32.2247 -2.99085 -2.24532 32.7152 -2.84897 -1.25491 32.5811 -3.0498 -0.793518 33.4665 -3.05057 -0.03558027 32.8175 -2.73247 --0.837785 32.349 -2.38845 --1.4373 32.7327 -1.78645 --2.03614 31.9171 -1.55322 --2.64205 31.7399 -0.7156659 --2.36406 32.559 -0.3595359 --2.89143 33.0653 -0.9856779 --3.49647 33.6956 -1.43307 --4.00635 33.3102 -2.20197 --4.79921 32.6951 -2.15696 --4.26601 31.757 -2.15662 --3.44145 31.1484 -2.36106 --4.04371 30.4539 -2.69241 --4.98946 30.2386 -2.38614 --4.66825 30.6799 -1.58221 --3.88421 31.072 -1.00006 --3.73429 32.042 -0.6553929 --3.55747 31.6976 0.2217321 --3.07338 31.3927 1.01787 --2.65202 31.1353 1.92554 --3.29957 30.8531 2.61722 --4.11254 30.3284 2.30378 --4.11964 29.5557 2.9238 --4.94517 28.9952 3.19731 --5.24214 28.707 2.25672 --6.14416 28.6769 2.40584 --6.53914 29.3688 3.00292 --7.43784 29.3054 2.56336 --8.24169 28.6526 2.59794 --8.88821 29.1778 1.97046 --8.42479 30.0898 1.91363 --9.19729 30.3555 1.42448 --10.0964 30.4538 1.03751 --10.702 29.838 1.51218 --11.5917 29.5718 2.00446 --12.3678 28.976 2.08915 --13.128 29.5293 1.92096 --13.4164 29.415 0.9413711 --14.3768 29.7233 0.9179961 --15.0251 30.4365 0.7104011 --15.4782 31.2714 0.3161891 --15.0088 32.0131 0.6320801 --14.7495 31.9926 -0.3134299 --13.7501 31.9685 -0.5969969 --13.1513 31.3128 -0.9320179 --12.4397 30.6947 -0.4256129 --12.0249 30.6958 -1.40449 --11.8647 31.4803 -1.94959 --10.9002 31.478 -1.72169 --10.373 31.5295 -0.9139339 --9.7965 32.0939 -1.54774 --8.75692 31.9585 -1.19774 --7.77427 32.3404 -1.22765 --7.87702 33.1625 -1.84391 --7.16611 33.7385 -1.77668 --7.55527 34.6425 -1.7363 --6.76853 35.1712 -1.28314 --5.94382 35.3885 -0.8633469 --6.33886 35.5142 0.08145962 --7.02974 34.8142 -0.1394109 --7.60879 35.4437 0.3690931 --7.90159 36.3626 0.5828591 --8.00082 36.2182 1.60105 --8.9555 36.3684 1.83033 --8.65038 35.4533 2.12037 --8.65281 35.2336 1.09613 --9.05811 34.3651 1.27529 --9.38013 34.7124 0.4015691 --10.1681 34.6614 -0.03629528 --11.1581 34.6728 0.2770401 --10.5232 35.3808 0.4492561 --10.5128 35.8002 -0.4176029 --11.5195 36.0247 -0.3566409 --11.7164 35.6577 -1.28217 --12.2895 35.2112 -1.93386 --12.1598 34.969 -2.84266 --12.7899 35.2519 -3.57748 --13.6664 35.7889 -3.52062 --14.5986 35.6237 -3.62834 --14.549 36.4889 -4.08186 --13.5811 36.7464 -4.15018 --13.3111 36.4101 -5.08034 --13.8498 36.1271 -5.89633 --13.2452 36.8637 -6.23324 --12.3628 37.1122 -6.13566 --11.5113 36.5219 -6.33313 --10.7025 36.0134 -6.02406 --9.79561 36.0085 -6.27028 --9.26793 35.1676 -6.62764 --10.075 34.7026 -6.50401 --9.94211 33.8696 -5.93646 --9.39054 33.0792 -5.85284 --8.72588 32.4357 -5.61659 --9.24534 32.1388 -4.75888 --9.6295 31.4265 -5.3126 --10.483 31.2822 -5.8151 --9.93805 30.6359 -6.44165 --10.1612 29.9241 -5.80772 --9.59946 29.3771 -5.29024 --8.76407 29.6499 -5.66905 --9.07322 28.9045 -6.23688 --8.2435 28.3569 -6.68556 --7.34344 28.1158 -6.45939 --7.6192 27.7867 -5.5644 --6.72882 27.8812 -5.43861 --6.6068 26.9726 -5.2444 --5.77749 27.3196 -4.87182 --5.62143 26.6083 -5.51526 --4.91028 26.2641 -6.11898 --5.27422 26.5982 -7.00966 --5.12325 26.6151 -8.00203 --4.19758 26.7887 -7.66085 --3.34978 26.4552 -8.14885 --2.92657 27.1567 -7.55578 --2.93921 27.3615 -8.53039 --2.18222 26.8012 -8.79302 --1.36673 27.0627 -8.29153 --1.99763 27.6738 -7.87468 --1.30842 27.9974 -8.58431 --1.23887 28.9795 -8.25522 --0.403265 29.3763 -7.84262 --0.28253 29.0488 -6.91868 --0.642839 30.0442 -6.94809 --1.14596 30.5863 -6.40865 --0.586428 31.2946 -5.88146 --1.04519 31.9821 -5.40463 --0.221327 32.2531 -4.96117 -0.115777 32.9057 -5.64915 --0.779199 33.335 -5.6079 --0.718813 34.2161 -5.28741 --1.08568 35.1238 -5.38603 --0.944038 35.7175 -6.23396 --1.25636 34.7639 -6.41798 --2.01362 34.3918 -6.96988 --2.72462 33.8541 -7.40201 --3.2829 33.063 -7.47193 --4.01673 32.6415 -6.89943 --4.16528 32.92 -5.92928 --5.20726 33.0174 -5.85081 --5.57561 33.9062 -5.90624 --6.58718 33.7711 -5.81647 --6.1676 32.929 -5.9218 --6.1158 32.8305 -4.89903 --5.89646 32.0335 -5.51982 --5.15893 32.2793 -4.78035 --4.28304 31.887 -4.41032 --4.8279 32.0147 -3.58512 --5.12399 31.1103 -3.55506 --6.07002 30.8315 -3.73675 --5.61405 29.9114 -3.6375 --5.29811 29.027 -3.36657 --4.46187 28.5703 -3.56907 --3.53347 28.8199 -3.38953 --3.1563 28.0579 -2.8795 --3.03774 27.6528 -1.96877 --3.56876 26.8851 -1.62935 --3.84142 26.1854 -0.9115909 --3.23823 26.9089 -0.6148229 --2.29375 27.1068 -0.2153419 --2.28849 26.6519 0.7219641 --1.58742 27.4168 0.7723061 --2.07682 28.2219 0.7629331 --2.58421 28.6502 1.55457 --3.42861 28.965 2.01409 --3.88025 28.9584 1.13364 --4.25316 28.1812 0.6223221 --4.39479 27.1252 0.6810341 --3.46576 26.7763 0.4864701 --3.62229 26.5869 1.41911 --3.84727 25.8376 0.7606571 --3.33141 24.9088 0.6629501 --2.3871 24.7265 0.5470561 --1.8722 24.5808 -0.2684759 --2.33996 24.9482 -1.09996 --1.94896 25.2123 -1.94291 --1.34704 24.4567 -2.16147 --0.881582 24.1452 -1.32727 -0.05731957 24.5258 -1.37871 -0.01081447 24.5799 -0.3821189 -0.06028677 24.9415 0.5447481 -0.720344 24.3663 1.1336 -0.389512 24.1846 2.05443 --0.12885 23.7598 2.76759 --0.373567 24.5903 3.20918 --0.399037 24.3651 4.15771 --1.20352 24.9251 3.88259 --1.32044 25.9029 3.72326 --1.39141 25.942 4.75342 --2.38591 26.1606 4.58754 --3.11655 26.7577 4.75753 --3.68771 25.9718 4.57151 --4.28328 26.5728 4.05436 --4.95466 26.8151 3.45734 --5.41849 26.4222 2.69783 --6.40864 26.1944 2.77823 --6.98668 25.5684 3.33821 --6.57949 24.9885 4.06287 --5.6542 25.3081 3.84591 --6.05908 25.6954 4.69874 --5.98463 24.9077 5.4115 --6.0568 24.1348 6.04231 --6.95235 24.6339 6.1841 --6.73519 25.5102 6.513 --7.01314 26.2261 5.83519 --7.44436 26.3449 4.99031 --8.20531 26.1139 4.42455 --8.72787 25.6559 5.02419 --8.1653 24.843 5.0002 --8.41207 23.9066 4.97985 --8.67069 24.0019 3.99131 --7.70083 24.2352 3.81193 --7.94957 24.2787 2.83801 --7.72664 23.3035 2.89557 --6.84576 23.7231 2.64432 --5.94032 23.9818 2.31573 --5.78547 24.5767 3.05555 --5.98115 25.2986 2.38576 --6.92079 24.9546 2.38556 --7.57061 25.1444 1.64447 --6.95319 25.3672 0.8867401 --6.09321 25.6381 0.3708411 --5.3592 26.2191 0.5892371 --4.9325 25.4517 0.00815367 --5.42193 24.6363 0.1828431 --5.10492 23.6875 0.2053401 --5.32426 23.131 0.9929951 --4.83646 22.4216 1.5426 --4.02062 22.8576 1.84647 --3.74661 22.293 2.60514 --4.21102 21.7749 3.3157 --3.58229 21.0404 3.5106 --4.17664 20.2092 3.34811 --4.54572 20.4387 4.24323 --4.08404 21.2659 4.56684 --4.98129 21.7001 4.63108 --5.5415 21.7172 5.3966 --5.54169 22.6447 5.06409 --5.84643 23.5924 4.83574 --5.30939 23.4956 5.65634 --5.35936 23.4691 6.6542 --6.07607 23.7546 7.25969 --6.01784 24.5863 7.84923 --5.58553 25.344 8.39298 --5.98508 25.5364 9.21597 --6.84137 25.2178 8.83013 --6.69244 24.2341 8.80802 --5.88883 24.0697 9.41446 --5.84233 23.0663 9.49857 --5.50628 22.3773 8.96647 --4.88463 22.9386 8.37951 --4.68049 23.8953 8.0961 --4.44779 24.8714 8.01635 --4.60973 25.5314 7.29506 --5.10913 25.1421 6.47988 --4.46363 25.0403 5.71182 --3.85496 24.3095 5.4336 --3.5544 24.8744 6.29658 --2.98237 25.285 5.67092 --1.98425 25.1829 5.86711 --1.94154 25.4879 6.87341 --2.20494 25.7029 7.74889 --1.43238 25.1368 7.87075 --1.72595 24.5375 8.60984 --1.04091 23.951 8.15911 --0.374104 23.1673 8.44135 -0.200434 23.3861 9.22563 -0.625364 24.0235 8.62792 -1.565 23.7492 8.91318 -1.56927 24.1007 7.97938 -1.9009 24.066 7.07811 -2.47254 24.7348 7.59463 -2.8728 25.4289 6.93957 -3.72549 25.7873 7.23667 -3.49076 25.6963 8.19929 -3.11532 26.2848 8.95176 -3.48422 26.334 9.91602 -4.34196 26.3147 10.4414 -4.16966 25.3585 10.5833 -3.98052 24.4027 10.8783 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27.2658 11.045 --3.25478 27.3655 10.541 --4.09646 26.8483 11.0105 --3.84542 26.4754 10.1214 --3.17747 25.6991 9.88881 --2.79756 24.9397 10.4629 --2.80823 23.9541 10.4612 --2.41126 23.4329 11.2486 --2.72616 23.3711 12.2099 --3.57313 23.0941 12.6526 --4.57359 23.3179 12.7047 --4.4732 24.2715 12.9772 --5.35121 24.5551 13.4249 --5.36753 25.2542 14.2046 --4.64914 24.877 14.7575 --4.60197 23.8989 15.0149 --4.45984 23.3608 15.8749 --4.24253 22.3549 15.8295 --4.23686 21.7892 14.9984 --4.61953 21.1999 14.2812 --4.83951 20.4333 13.7433 --4.41586 21.2761 13.3969 --3.79156 20.4977 13.5373 --2.9538 20.8898 13.7505 --2.26467 21.4726 14.0725 --2.31232 22.5126 14.2164 --2.28534 23.3248 14.7459 --2.74748 23.4274 15.5834 --2.61819 24.3016 15.1136 --2.81689 24.9856 15.8709 --3.5793 25.5041 15.4177 --4.12039 25.6056 16.2359 --4.11598 25.4946 17.2301 --4.40204 25.6311 18.165 --5.17168 25.4593 17.6076 --5.49244 25.9859 16.7389 --5.01978 26.7189 17.1655 --4.94943 27.3594 16.4315 --4.46305 28.1638 16.8332 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8.58243 -13.9154 27.0207 9.30329 -13.9259 26.0025 9.11698 -14.1483 25.067 8.81214 -13.7537 24.3278 9.23465 -14.1216 23.4014 9.00749 -13.2737 23.2876 9.54717 -13.5151 22.4751 10.0644 -13.8382 21.6018 9.62541 -12.9227 21.5995 9.36597 -12.0301 21.7599 8.91004 -12.2291 21.2901 8.05426 -12.572 20.3633 8.00513 -13.0628 21.0783 7.41 -14.0126 21.1563 7.73254 -14.2919 20.97 8.64386 -13.415 20.4478 8.58495 -13.2952 19.5879 8.96383 -12.4693 19.0328 8.68721 -13.0903 18.5734 8.03401 -12.9506 17.919 8.74074 -12.12 17.7348 9.16984 -11.8414 18.0225 10.1043 -12.0218 18.7977 10.7517 -11.8285 19.7742 10.5481 -10.9928 19.6024 9.95195 -10.4441 19.2762 9.17212 -10.7759 19.9358 8.59161 -11.2698 19.3038 8.06628 -11.3234 18.2995 7.70314 -10.9891 18.9738 7.05285 -10.0413 19.0973 6.66177 -9.66829 18.969 7.64173 -8.87224 19.4916 7.4387 -8.76947 18.5977 7.9625 -8.07874 17.9429 7.88849 -8.72658 17.3 7.4641 -8.23209 17.5377 6.63707 -8.92981 17.8059 5.99973 -9.92866 17.6524 5.67887 -10.5569 16.8682 5.57014 -9.89864 16.4349 6.13436 -10.0414 15.5497 6.51405 -10.326 14.7074 7.00137 -10.2128 14.4757 7.98707 -9.58468 14.601 8.68692 -8.91282 13.9138 9.01112 -8.34139 13.2336 8.5331 -8.38531 12.4778 9.16798 -8.56698 11.6018 8.83985 -9.17235 11.2874 9.56349 -9.19877 11.6839 10.5131 -9.4579 12.5944 10.9226 -9.51126 13.4039 10.3234 -9.01631 14.2553 10.5615 -9.48126 13.9665 11.4027 -9.9907 13.4047 12.0905 -10.5335 14.0641 11.4901 -10.9877 14.631 12.1282 -10.7426 15.5872 12.2359 -11.4896 16.1712 12.5715 -10.7428 16.6568 12.1994 -9.9389 16.2712 12.5418 -9.23641 16.9906 12.8142 -8.68317 17.6602 12.4408 -7.71939 17.8138 12.234 -6.94815 17.3088 11.9326 -6.85313 16.3408 12.25 -7.1339 15.6198 12.9225 -7.73208 14.8532 13.0971 -7.64984 14.2199 12.348 -7.91316 14.8583 11.6094 -7.58864 14.1329 11.0289 -7.24921 14.529 10.1812 -6.49775 13.8647 10.104 -6.1021 14.7548 9.84989 -5.86363 15.7955 9.92081 -5.33295 15.1337 10.4708 -5.05287 14.1849 10.3256 -5.04332 13.3062 10.7999 -5.88357 13.5527 11.2881 -5.67894 13.4935 12.238 -6.21834 14.1601 12.7957 -5.94364 15.1106 13.1262 -5.30485 15.8455 13.3233 -6.07451 16.5521 13.5171 -6.70263 16.8099 14.1856 -7.46941 17.4003 14.1068 -6.58957 17.7658 13.8366 -6.12165 18.2173 14.5516 -6.5684 19.0412 14.2204 -6.80946 19.9326 13.8528 -7.13011 19.3534 13.1374 -6.13108 19.7967 13.0076 -5.94824 18.7944 13.0541 -5.0322 18.4747 12.8288 -4.44314 18.9986 12.1544 -4.68025 19.374 11.2539 -4.02685 19.5066 10.5372 -4.34358 19.7113 9.63453 -5.10272 20.3516 9.50812 -5.83014 19.6744 9.64821 -6.12097 20.5987 9.23448 -6.94707 21.1215 9.46936 -7.68818 20.9827 8.82092 -7.39587 20.6619 7.8612 -7.60686 19.6542 7.80271 -7.10098 19.3929 8.6685 -7.07763 18.9319 9.51898 -6.86072 18.8547 10.531 -5.97621 18.485 10.912 -5.90961 17.8507 11.6996 -4.94925 17.6047 11.4864 -4.54355 16.8197 11.9638 -3.71558 17.1667 12.4514 -2.8484 16.6904 12.4375 -2.28598 15.8717 12.1233 -2.47512 14.9907 12.4697 -3.3235 14.9183 11.9683 -3.7266 14.0149 12.2479 -3.02164 14.3748 12.7991 -2.70476 14.5763 13.7605 -2.06232 14.0725 14.343 -1.33524 14.5079 14.874 -1.64119 13.6201 15.1898 -1.28575 12.9829 14.4963 -0.372357 12.7643 14.2414 --0.570488 12.6148 14.2662 --0.422134 12.9211 15.1253 --0.524936 13.4218 15.9762 --1.07107 14.0473 16.626 --1.26566 14.921 16.2158 --1.40561 14.349 15.3917 --2.19336 14.2975 14.7449 --2.56719 14.6074 13.8832 --1.95531 14.8507 13.1059 --1.36694 15.1412 13.9086 --0.641526 15.7056 13.6039 --0.873023 15.8419 14.5554 --0.454374 16.6788 14.8086 --1.4164 17.0106 14.9861 --2.42202 17.0497 14.9785 --1.92985 17.9276 15.2725 --2.04999 18.3293 14.3678 --2.33283 19.1777 13.8217 --2.57383 19.5828 12.9627 --2.77892 19.004 12.188 --3.49935 19.0076 11.5021 --4.02549 19.5486 12.0985 --3.61947 18.8565 12.7721 --3.27377 17.9121 12.9943 --4.25655 17.9446 13.207 --5.2569 17.8635 13.2426 --5.31713 17.4825 12.3166 --6.06317 16.9463 12.1725 --7.00794 16.7023 11.7645 --6.25482 16.5944 11.0425 --5.28032 16.5848 10.8488 --5.50864 17.3181 10.2282 --4.77742 16.9068 9.91409 --4.01633 16.9922 9.21362 --4.00912 17.9576 9.06942 --3.25047 17.9201 9.66235 --2.6161 17.2094 9.96054 --1.66218 16.9889 10.0959 --1.28099 16.0662 9.86135 --0.730376 16.0793 9.03248 --1.58434 15.8198 8.46087 --1.62905 16.7738 8.13273 --1.70814 17.344 7.35144 --0.828279 17.8123 7.1089 --0.625571 16.9351 7.57498 -0.03675137 17.0226 6.83019 -0.288142 16.1884 7.26564 -0.173755 16.6089 8.18156 -0.477385 17.0826 9.01805 -1.01355 16.337 9.37735 -1.72967 16.9936 9.40559 -1.76414 17.834 9.95674 -1.55818 18.6677 10.5338 -1.7114 19.5605 11.0641 -1.53824 20.6047 11.1336 -2.25493 20.7903 11.8565 -2.84436 19.958 12.1183 -2.31016 19.5112 12.8249 -1.69856 19.3125 12.0757 -1.46413 18.4521 12.5639 -0.539015 18.6657 12.7728 -0.641699 17.7516 12.2847 -0.762594 17.8221 13.2788 -0.893094 18.6316 13.9789 -0.248856 18.4498 14.7624 -0.349679 19.4293 14.8412 -0.03856737 19.1865 13.9043 --0.714265 19.354 13.2995 --0.550001 19.5633 12.347 --0.459589 18.6013 12.2051 --1.30096 18.1393 12.3625 --0.627967 18.3689 13.1389 --0.396334 17.337 13.2278 --0.699587 16.407 12.9011 -0.100275 16.2545 12.2175 --0.702126 15.6068 12.1808 --0.391756 14.9697 11.5222 --1.17852 14.5233 11.9328 --1.35382 13.5176 11.829 --1.90816 13.4548 10.984 --2.89993 13.258 10.9468 --2.51056 12.9016 10.0425 --2.90396 12.209 10.6579 --3.74698 11.7955 10.1721 --4.08969 12.7458 10.5025 --4.4644 12.3694 11.418 --4.24788 11.5032 11.7971 --3.71926 10.5928 11.9768 --4.0911 10.1578 12.7592 --4.50259 9.3186 12.5044 --3.5523 9.17693 12.0684 --2.91319 9.35675 12.8224 --2.81576 10.3449 12.7251 --3.16771 11.2965 12.7187 --2.24024 11.3368 13.0166 --1.27192 11.5832 12.9692 --0.849444 12.2718 12.3524 --0.642816 12.647 11.4286 --0.146849 12.1184 10.7166 -0.702474 12.1679 11.3533 -1.10476 11.3088 11.2607 -1.73562 11.6143 10.5653 -1.7681 12.624 10.7642 -2.03514 12.3118 9.84224 -2.9633 12.6074 10.1113 -2.67106 13.5922 10.1516 -1.831 13.8798 9.77869 -2.15671 13.8025 8.88815 -3.0379 14.2889 8.76921 -4.02038 14.1137 8.70705 -4.08634 14.8572 9.30209 -3.35664 15.4542 9.51111 -3.8894 16.3063 9.49597 -3.18246 16.2392 8.85902 -2.78192 16.6922 9.61597 -2.59334 17.3952 10.2974 -3.59087 17.6622 10.2543 -4.61264 17.6259 10.3181 -5.20812 17.6742 9.59419 -5.43794 16.9196 8.94688 -4.72046 17.4591 8.60737 -4.00994 17.4685 7.84092 -3.2647 17.5378 8.49736 -2.74716 18.3854 8.5677 -1.99862 18.79 7.97817 -1.5164 19.1932 7.23904 -0.624325 19.6568 7.51545 --0.06048783 19.5806 8.35444 --0.52539 20.4709 8.33128 --1.36677 21.0827 8.49806 --1.2512 22.0951 8.42742 --1.41451 22.4664 7.50865 --2.05723 21.9586 6.9184 --1.8983 20.9876 6.90132 --0.996995 21.2622 6.87722 --0.733533 21.9082 6.17622 --1.61291 21.8025 5.88257 --1.89453 20.9557 5.45389 --1.13375 20.3186 5.64063 --0.946787 19.3182 5.84295 --1.7866 19.3859 5.2993 --2.54299 20.0131 5.3037 --2.9938 20.498 6.07214 --3.71919 20.2434 5.49413 --3.9281 19.3279 5.9686 --4.19202 18.3431 6.09192 --5.02676 18.4131 5.56337 --5.16027 18.877 6.41773 --5.2888 18.1382 7.08718 --4.73672 18.7081 7.62508 --3.74544 18.6487 7.63749 --3.5871 19.6834 7.55872 --2.55659 19.6981 7.57298 --2.23199 19.2637 6.74297 --2.02805 18.3281 6.53404 --2.26304 17.4023 6.32353 --1.7874 16.6838 5.75903 --1.42245 15.8191 6.07022 --1.15527 15.2126 6.76944 --1.67334 14.3673 6.44217 --2.59624 14.6765 6.48107 --2.25319 14.9696 5.53179 --1.24346 15.0899 5.50036 --1.24152 14.3561 4.77137 --1.01712 13.6194 5.43449 --0.165073 13.4877 5.90748 --0.344089 12.9885 6.72692 -0.170122 12.6919 7.5525 -0.856537 12.6687 8.30853 -1.19168 13.4238 7.78978 -0.843016 13.8562 6.9856 -0.497063 14.6782 6.43598 -0.987224 14.2537 5.66626 -0.97415 15.1545 5.15463 -0.754054 14.9442 4.20441 -1.25312 14.4422 3.42775 -1.98992 13.9128 3.35292 -2.64772 13.9833 4.19103 -3.15463 13.5335 4.93587 -3.23733 12.7239 5.4081 -2.40366 12.1578 5.62925 -1.72917 12.8371 5.36006 -1.34361 12.0461 5.84586 -0.439896 11.8431 5.51642 -0.653859 11.4607 4.63538 --0.365478 11.5811 4.60041 --0.582618 12.5703 4.82899 --1.50038 12.6282 5.22958 --1.77765 12.8064 6.23654 --2.46151 12.3094 5.73303 --3.26406 12.9173 5.54064 --4.19563 13.2809 5.92031 --3.7498 14.1176 5.70755 --3.38601 15.0786 5.81031 --3.46643 16.0532 5.55687 --3.55266 15.9249 4.60491 --3.42449 15.4783 3.76771 --4.35322 15.1399 4.13377 --3.72416 14.5024 3.68028 --3.94446 14.05 2.78798 --4.46877 13.2378 2.43268 --5.07211 13.9186 2.00011 --4.70697 14.4417 1.24035 --3.75031 14.2793 1.3437 --3.75385 14.6448 0.3652931 --3.68044 14.0747 -0.3757729 --2.7763 14.2921 -0.08460558 --2.08005 14.9841 0.2148171 --1.16099 15.1793 -0.02616548 --0.914376 15.1192 0.9394001 --0.842282 16.0243 0.4220811 -0.06495947 15.7628 0.1862331 -0.441015 16.4712 -0.4377529 -0.380865 17.0878 -1.21726 -1.23863 17.4652 -1.51679 -1.67899 16.6344 -1.28902 -2.66465 16.4733 -1.32675 -2.78594 17.4195 -1.29102 -2.77903 17.8583 -0.3950459 -3.23536 17.2737 0.2824581 -2.89888 17.7271 1.0711 -2.1202 17.7307 1.65862 -1.50747 17.5527 0.9664801 -1.14867 16.6395 1.13757 -1.34209 16.1387 1.93622 -0.384462 15.9773 1.56542 --0.641332 16.0509 1.586 --0.675315 15.6496 2.5297 --1.25586 16.4816 2.71904 --0.25321 16.5734 2.86834 -0.12381 17.4354 2.56546 -0.02889827 18.2421 3.13185 --0.08362913 18.6968 2.36022 -0.460568 19.4027 1.94047 --0.176184 20.1338 1.8605 --0.005404535 21.0883 1.68407 --0.923716 20.9229 1.25333 --1.18397 20.28 0.5181501 --0.50181 19.5299 0.6296351 --1.13942 19.0193 0.03415492 --1.99437 18.7508 0.5891121 --1.67405 17.973 1.12654 --2.02125 17.742 2.02912 --2.78851 18.271 2.4401 --3.04128 17.3312 2.51895 --3.47363 16.5652 2.03891 --3.32641 15.6433 1.59156 --2.31402 15.8681 1.63882 --1.98204 16.0918 0.7037461 --2.32094 16.9963 0.7324481 --2.56964 17.6899 0.05118072 --3.46455 17.2733 0.1348021 --3.92358 16.9164 0.9495841 --3.68374 17.7302 1.41665 --4.15213 18.5586 1.29552 --3.94066 18.6875 2.23518 --3.70992 18.3973 3.16562 --4.42848 17.7327 3.04279 --4.42269 16.8093 2.5853 --4.6135 17.5477 1.95493 --5.48583 17.3385 1.48943 --5.56177 17.8833 2.32269 --6.25062 17.2807 2.75285 --6.04636 16.3377 3.06366 --5.99379 15.3661 2.67272 --5.25129 14.9935 2.20611 --5.11506 14.7025 3.13457 --5.94825 14.742 3.70721 --6.76718 14.5218 4.17508 --7.64833 14.286 3.91217 --8.48066 13.6841 4.13956 --8.71028 12.7621 3.98458 --8.63706 11.8824 4.10091 --9.30519 11.9795 4.791 --9.60779 12.0998 5.71001 --9.9182 12.9455 5.97602 --10.4378 12.0748 6.27581 --11.3385 12.3258 6.58796 --11.9591 12.1253 7.34451 --11.1922 11.5639 7.31083 --10.7892 12.0831 8.01671 --10.8355 12.4553 9.00503 --10.7723 13.4059 9.3979 --9.99219 12.7641 9.51741 --9.7969 13.5445 9.03142 --9.21419 14.055 9.70512 --8.52356 14.1249 9.11537 --8.77146 14.3335 8.03152 --8.30906 13.442 8.13381 --7.65795 12.9101 7.5233 --7.77102 12.0284 7.06002 --8.54402 12.2986 6.58778 --8.00956 13.0284 6.1516 --8.32556 13.9354 5.98031 --9.26822 14.2408 5.7195 --10.2079 13.7981 5.6056 --11.1499 13.5043 5.94127 --11.4798 14.4963 6.07898 --11.2424 15.3901 5.61624 --12.1883 15.2412 5.31857 --12.9426 15.3517 5.96643 --13.257 14.9004 6.79878 --13.7201 15.7343 6.96362 --14.4846 16.1115 6.4297 --14.1576 17.0949 6.35454 --14.4024 18.0921 6.46292 --15.066 18.1074 7.21868 --14.7815 18.9005 7.73993 --14.3657 19.5818 7.08913 --14.3808 19.8247 6.07255 --13.4988 19.9126 6.4124 --12.8453 20.5526 6.94732 --12.8238 19.9155 7.66816 --12.7426 19.5732 8.57616 --12.3106 20.4421 8.54757 --11.7231 21.1386 8.19128 --11.1314 21.8719 8.50927 --11.0786 21.5382 9.40812 --11.1045 22.226 10.171 --11.224 23.1621 10.6017 --11.4934 23.8042 9.84163 --10.4935 23.8568 9.82033 --10.7217 23.1408 9.1468 --11.2725 23.8095 8.65374 --11.672 24.6458 8.92554 --12.0286 24.3617 8.05158 --11.3882 25.0955 7.76713 --11.5551 25.1529 6.75539 --11.2307 24.7723 5.85754 --10.998 25.4796 5.07811 --11.0224 24.9294 4.28228 --10.8878 24.7804 3.27606 --11.73 25.1761 3.60869 --11.8049 26.0698 3.97484 --12.4826 26.6494 3.57317 --12.6851 25.9648 2.8803 --12.2619 26.7898 2.38118 --11.2916 27.1111 2.37654 --10.3008 27.161 2.05817 --9.42947 27.0509 2.56853 --9.22768 26.2152 2.1585 --9.96686 25.8072 2.71565 --9.81155 26.4315 3.56138 --10.8184 26.6037 3.69458 --10.1974 27.3207 3.8354 --10.8469 27.9044 4.44608 --11.2456 28.4248 5.15947 --11.8924 28.6839 4.44442 --11.161 29.2096 3.88545 --10.5821 29.2773 4.70696 --10.0537 28.6776 5.33458 --10.1136 27.7222 5.62623 --9.16808 27.7237 5.37345 --8.32391 27.3597 4.94792 --8.50325 26.9036 5.84446 --8.39876 27.2097 6.82726 --9.08623 26.692 7.22173 --8.93361 25.7721 7.62513 --9.80909 25.5841 8.00477 --9.50356 25.4566 8.96193 --10.2822 24.7968 8.72291 --9.41941 24.5431 9.22336 --8.65687 25.1673 9.10779 --8.64887 26.0797 8.69144 --8.40991 26.9931 8.92713 --8.4163 27.9153 8.70296 --9.22486 27.5475 8.17626 --9.62621 27.2897 9.06818 --10.2576 28.03 9.10986 --9.41572 28.4272 8.71245 --10.0344 29.2053 8.72285 --10.3824 29.761 8.01683 --9.98536 30.5008 7.31604 --10.3977 30.4182 6.39354 --9.63828 30.9024 5.99087 --9.14583 31.6435 6.53671 --8.88123 30.6531 6.53538 --8.6163 30.6703 7.5364 --8.32974 30.1851 8.31819 --7.72426 29.9617 9.05667 --7.78054 29.5889 9.92911 --8.72622 29.5672 10.2577 --9.40472 28.8636 9.97381 --8.8878 28.0066 10.1673 --8.63503 27.0435 10.3864 --8.23552 26.8562 11.2144 --8.30371 25.9597 10.8453 --7.49626 25.4387 10.9248 --7.64323 25.9456 11.7435 --6.67118 25.8329 11.7934 --6.22392 25.4922 12.6391 --6.68724 25.2604 13.5174 --6.53063 24.2547 13.5146 --6.50803 24.1951 14.5109 --6.35159 23.1884 14.5512 --6.64698 22.3832 14.9289 --5.87524 22.0155 14.386 --6.46311 21.3609 13.8934 --5.8008 20.653 13.7103 --5.95663 20.8194 14.7108 --5.78892 20.0562 15.2081 --6.79034 20.1367 15.4707 --6.56838 19.4126 16.158 --6.33411 19.7905 17.1093 --5.69806 20.4256 17.5693 --6.38729 20.025 18.1749 --6.82747 20.8672 17.7611 --7.75607 20.5323 18.0544 --7.77128 21.4468 17.7469 --7.98902 21.4098 16.7648 --7.94715 21.6949 15.8156 --8.84359 21.9206 15.5293 --8.25721 22.4538 14.8739 --8.66028 21.5561 14.633 --7.73426 21.1808 14.4599 --7.7267 21.2213 13.4928 --7.91768 20.387 13.0664 --7.15212 19.9307 13.4764 --6.9748 20.0812 12.5389 --6.85838 19.0735 12.4001 --6.373 19.4113 11.5983 --5.53408 19.4063 11.096 --5.58046 18.3944 11.0819 --6.57878 18.2776 11.0732 --6.7716 19.1791 10.6589 --6.9496 18.8242 9.71626 --7.85146 18.7582 9.30556 --8.06712 17.9619 9.82626 --9.09339 18.0908 9.58696 --9.05845 18.5796 8.72757 --9.6113 19.286 9.18257 --9.10444 20.1718 9.28276 --8.43095 20.6762 9.80312 --8.15731 21.4969 9.38439 --7.38779 21.7312 8.8319 --7.06982 20.9082 8.39547 --7.07745 20.6091 7.42619 --6.75878 20.2437 6.46491 --7.16854 19.5161 7.03336 --7.28399 19.2871 6.06526 --8.16095 19.6872 6.26839 --8.55798 18.9445 5.70717 --7.79387 18.6912 5.21884 --8.15762 17.9344 5.56196 --8.32685 17.8129 6.57243 --8.09152 17.7756 7.59261 --7.13533 17.4485 7.56962 --7.19984 16.5419 7.06124 --6.37244 16.7261 7.59603 --5.53516 16.7906 7.10694 --6.0836 16.8038 6.33158 --5.36871 16.253 5.86744 --4.64863 15.7612 5.40358 --4.40184 16.0482 6.3464 --3.38989 15.9972 6.59618 --2.45828 15.6984 6.87665 --2.70979 15.0941 7.63502 --2.65614 14.4068 8.30152 --3.29823 13.8992 7.73664 --4.13357 13.314 7.63234 --3.93549 13.254 8.62703 --4.27471 13.7032 9.47636 --4.36827 14.2682 8.62852 --4.286 15.2722 8.68175 --5.16707 15.0771 8.20588 --5.71445 14.243 7.98784 --6.54056 14.6811 8.31724 --7.09888 14.4876 7.51583 --7.15116 14.4101 6.51772 --6.19464 14.1804 6.25818 --6.6048 14.7068 5.57449 --6.61881 15.7001 5.72489 --6.85365 16.0628 4.80607 --7.35745 16.4124 5.56792 --8.29022 16.015 5.61004 --8.95671 15.8277 6.27251 --9.85121 16.2713 5.94911 --9.28472 17.1194 5.97091 --9.91582 17.2196 5.2101 --10.7076 17.4083 5.87625 --11.3668 18.1029 5.93351 --11.3316 17.7913 6.86248 --11.9532 17.0945 6.55653 --12.0157 16.1564 6.19636 --11.1582 16.0164 6.71534 --10.636 16.5423 7.39594 --10.0846 16.3599 8.21242 --10.1966 15.6697 8.85723 --10.6821 16.5589 9.09104 --10.2897 17.4765 8.91214 --10.3983 18.4758 8.82049 --11.0062 18.1958 9.56373 --11.3912 18.9653 10.012 --11.9633 19.3029 10.6606 --12.6825 19.9727 10.2453 --13.001 19.2707 10.8808 --13.2225 18.4832 11.4649 --13.7364 17.9652 10.7489 --13.491 18.1487 9.8152 --13.6688 18.3196 8.90111 --14.0924 19.2215 9.15673 --14.8303 18.6162 9.01769 --15.546 18.5869 9.68826 --15.189 19.5417 9.94389 --15.3261 20.3852 9.54826 --16.0816 20.8648 10.0648 --16.0719 20.7038 11.0051 --15.392 21.2836 11.4137 --15.0814 21.6424 12.2386 --14.2255 22.0773 12.0597 --14.3175 21.5717 11.2119 --14.35 22.5412 10.9471 --15.1716 22.8083 10.4862 --14.6032 23.4951 10.9884 --15.0184 23.7336 11.8908 --15.6177 24.4219 11.4799 --14.9831 25.1431 11.806 --14.6591 25.9902 12.29 --14.0069 26.0659 11.5154 --13.7821 25.7609 10.5684 --14.0382 26.1255 9.65701 --14.6192 25.7191 9.07794 --14.1662 26.5375 8.57947 --13.4996 26.5519 7.78394 --13.0565 27.2796 7.28131 --12.3376 27.8084 7.70364 --12.5647 27.8163 8.73361 --12.3268 28.7715 8.73811 --11.6648 28.0278 8.98065 --12.1483 28.281 9.87824 --12.5058 29.0296 10.4544 --12.2797 29.8363 9.84363 --11.3144 29.8429 9.83197 --11.1412 30.8539 9.70813 --10.7327 31.2912 10.501 --9.95005 30.9185 10.9683 --9.51922 31.812 11.215 --8.61395 31.7393 11.5796 --7.62069 32.0891 11.4878 --6.98543 32.8509 11.6546 --6.65956 33.0836 10.7357 --5.76803 32.9386 11.1103 --5.03468 32.5617 10.5058 --4.18745 33.1165 10.898 --3.44285 33.7988 10.6909 --3.24273 33.6595 9.70195 --2.30534 33.5947 9.52734 --2.41434 32.8554 8.77001 --2.52222 33.5038 8.00066 --2.94476 33.217 7.12054 --3.27383 33.2976 6.1558 --3.81845 33.8591 6.73014 --3.46499 34.464 5.985 --4.19114 33.8307 5.53504 --4.40603 34.6095 6.07078 --5.27736 35.0532 6.11532 --5.26815 36.0484 6.0582 --4.70028 35.713 6.85318 --4.9557 35.9791 7.79962 --4.55111 35.1734 8.14245 --4.47178 34.4408 8.73101 --4.82932 33.5637 8.8421 --5.57064 33.2414 8.33791 --5.35456 32.2679 8.23034 --5.09874 31.3946 8.68109 --4.39697 30.7347 9.09035 --4.03461 29.8492 9.21395 --4.62377 30.043 9.99314 --5.02053 29.2529 10.446 --5.28538 28.4704 9.85525 --4.76731 29.2107 9.33744 --4.55711 29.5407 8.32919 --4.92283 28.6502 8.25345 --4.38789 27.7592 8.24648 --3.92974 28.2239 8.98901 --3.074 27.7321 8.62432 --2.1566 28.3162 8.49676 --2.64666 29.1577 8.89111 --2.84533 30.0454 8.53329 --2.20925 30.7923 8.63508 --2.21372 31.0146 9.62304 --2.55124 30.0652 9.43756 --2.70216 29.3833 10.1943 --3.12436 28.6663 10.7847 --4.067 28.8361 10.7292 --4.73832 28.6901 11.388 --4.14375 29.3822 11.8856 --4.43699 29.6376 12.8162 --5.17753 29.1313 12.3363 --5.88799 28.8099 12.81 --6.58178 28.043 12.5943 --6.31946 27.6086 13.401 --7.02774 26.9316 13.6603 --6.77608 27.0635 14.6372 --7.75785 27.2986 14.5927 --8.57901 27.8709 14.4942 --8.75431 27.1342 13.8436 --8.90921 27.4392 12.8929 --8.45285 28.2449 13.2187 --8.97362 29.0072 12.9034 --9.44538 29.1884 11.971 --10.1764 28.5595 11.8837 --10.7553 29.4404 11.9314 --10.9765 29.6709 12.84 --11.9793 29.4459 13.1197 --11.708 28.6105 13.4334 --12.4655 27.9558 13.4221 --12.6194 27.0188 13.5918 --12.5193 26.5194 14.4168 --12.7919 25.659 13.9317 --12.0326 25.7529 13.1727 --11.8423 24.8606 12.8716 --11.6441 23.9478 12.5819 --10.7338 24.3655 12.5403 --10.8929 24.3589 13.4936 --10.8971 24.919 14.3146 --10.0419 24.6402 14.7477 --10.4208 23.869 15.1769 --10.1459 23.2333 15.9657 --10.1997 22.281 15.869 --10.9178 21.7459 15.419 --10.4627 20.9052 15.2484 --9.45757 20.6309 15.045 --10.2096 20.7305 14.4045 --9.67737 19.9426 14.0449 --9.44708 20.0456 13.0371 --10.1636 20.3439 12.3764 --9.93726 21.2046 11.9582 --10.878 21.294 12.2193 --11.0462 20.4784 11.6643 --11.4437 20.3958 10.7256 --10.6169 19.9642 10.3173 --10.1121 20.7638 10.7503 --9.43844 20.1096 11.04 --8.42068 19.9867 11.2016 --8.13712 21.0161 11.011 --8.64852 21.8369 11.3814 --7.80182 22.2698 11.1089 --7.31843 22.9664 11.5622 --7.02471 23.8627 11.2141 --6.93736 23.6424 10.2278 --7.16013 23.413 9.31045 --6.88097 22.9832 8.49811 --7.31563 22.9877 7.5938 --7.49454 23.9111 7.78464 --8.24513 24.4824 7.5042 --8.64645 23.6841 8.02038 --9.45013 23.46 7.49977 --10.1766 22.7506 7.52309 --10.0913 21.7704 7.92333 --9.44326 21.0654 8.15634 --9.00747 20.5215 7.4962 --9.9194 20.3362 6.96614 --9.46075 20.8893 6.29151 --8.59556 20.6725 5.76904 --7.62193 20.9777 6.01872 --7.54378 21.6425 6.71835 --7.8336 22.3778 5.99442 --8.7014 22.0745 5.51478 --9.10231 22.8232 6.14775 --9.59108 23.7135 6.13938 --10.2764 22.9355 6.10374 --9.81053 22.7523 5.29022 --10.2986 22.1687 4.5773 --9.61676 22.6684 4.04598 --8.79499 22.8737 3.48155 --8.47979 21.9083 3.5764 --7.53564 21.9349 3.84552 --7.92729 21.6249 4.65492 --8.8892 21.3891 4.48529 --9.15564 20.4375 4.74056 --9.25875 19.9003 3.86467 --8.89102 20.0785 2.95756 --8.54433 20.2421 2.02005 --8.91626 19.354 1.83075 --9.83942 19.2573 2.38232 --10.6488 18.8306 1.94635 --11.324 18.8496 1.17435 --11.8358 19.2555 1.87561 --12.6039 19.1611 1.34553 --13.5834 18.8576 1.55826 --14.2076 18.4108 2.28143 --13.9109 19.2972 2.75964 --14.7489 19.3971 3.11732 --14.9109 19.8329 4.03503 --14.7385 20.196 5.06777 --15.4177 20.8694 5.08697 --14.8295 21.5392 4.62584 --14.5365 22.1167 3.89493 --14.7519 22.6375 4.82695 --15.0782 23.5123 4.38845 --14.4927 23.6345 3.49799 --14.4519 22.7284 3.10642 --13.5399 23.0164 3.06224 --12.7164 23.5819 2.77078 --12.4721 22.9288 3.51393 --13.2704 22.6873 4.05963 --13.2012 22.4541 5.0679 --12.5861 21.7299 5.41543 --12.3906 21.3418 4.56663 --12.1357 20.356 4.59511 --11.2186 20.7629 4.20567 --10.5819 21.3839 3.69541 --9.91111 21.3597 2.97195 --9.89914 20.3967 2.96763 --10.5884 20.3676 2.19941 --11.2271 20.5709 1.40792 --11.1249 21.4148 0.9303571 --10.9337 21.6488 0.0077598 --10.4352 21.933 -0.7746409 --10.2809 22.7056 -0.1415739 --10.1535 23.7122 -0.04546008 --9.6787 24.3731 -0.6079469 --10.2933 24.2237 -1.37613 --10.1628 23.2727 -1.43883 --9.588 22.4226 -1.41399 --8.82102 22.019 -1.84663 --7.87165 22.244 -1.65591 --8.20335 21.5092 -1.02498 --8.71766 22.0299 -0.2738599 --7.91513 22.2563 0.3206021 --8.01555 23.2288 0.2909331 --7.06753 22.9125 0.3337921 --6.75596 22.4776 1.15229 --6.09146 21.6744 1.39407 --6.35746 21.1275 2.1671 --6.23289 20.491 1.45777 --6.72771 19.7569 1.06988 --6.40541 20.4255 0.4028791 --5.87898 19.5314 0.4553071 --4.95733 19.2612 0.1149081 --4.68673 19.715 -0.7375399 --4.34603 18.8122 -0.9937629 --4.73714 18.0992 -1.57013 --4.61418 18.2579 -2.5283 --3.73969 18.0592 -2.178 --3.1983 17.5276 -2.76107 --3.45876 16.8411 -2.0271 --3.53714 16 -1.46206 --3.28982 15.1484 -1.81019 --3.77343 14.8653 -2.61369 --4.69259 14.6342 -2.88733 --4.64522 15.4693 -2.29562 --4.71563 16.432 -2.3915 --5.26857 16.6096 -3.22651 --4.81864 16.1617 -4.04931 --4.00198 16.5182 -4.40629 --4.00945 16.5454 -5.46276 --3.174 16.1126 -5.60349 --2.2981 16.5207 -5.37245 --1.62959 16.0833 -4.78494 --2.005 16.5212 -4.00926 --1.41827 17.2526 -4.24463 --0.737663 17.9472 -4.42708 --0.707975 18.6644 -3.77633 --0.477404 17.8623 -3.28177 --0.491491 17.0307 -2.61163 --1.18405 16.4317 -2.32401 --0.87908 15.4797 -2.57836 --1.05936 15.4036 -1.59522 --1.74512 14.74 -2.07016 --2.28566 13.9364 -1.86564 --2.56563 13.7466 -2.84878 --1.59764 13.5062 -2.74119 --1.39335 13.434 -1.81093 --0.789178 13.9324 -1.23541 --0.630491 14.4744 -0.5363729 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-0.3587009 --0.07822283 -3.23549 -1.05643 --0.428106 -2.37988 -0.7775749 --0.883838 -1.50207 -0.5620249 --1.18272 -2.24607 0.1411291 --0.722347 -2.18612 1.05283 -0.128696 -2.08644 0.5852701 -1.12233 -2.09671 0.6109281 -1.91318 -2.26381 0.07968072 -2.68129 -1.65855 0.3573331 -3.37601 -1.64886 1.00098 -2.63449 -1.91881 1.61951 -1.90728 -2.6326 1.63034 -2.24899 -3.23308 2.31808 -2.9137 -3.93897 2.41619 -3.0301 -3.53573 3.44249 -3.67235 -3.86698 4.08904 -3.48488 -4.50229 4.84306 -3.97706 -4.60086 5.79375 -4.06978 -5.5768 5.71723 -4.58661 -5.61048 6.62018 -4.09475 -5.0552 7.27425 -3.26925 -4.5776 6.95182 -2.39386 -4.4273 6.49079 -2.32123 -3.55287 6.79206 -1.63267 -3.11959 6.33452 -0.911761 -3.19061 7.10449 -0.07613857 -3.59656 6.74473 --0.136795 -2.57486 6.57032 --0.788555 -2.28166 7.15267 --0.584493 -1.46936 6.57502 --0.15887 -0.5883061 6.28814 -0.714452 -0.6004271 5.99473 -1.26103 -1.10396 6.72533 -0.357338 -1.15578 7.22655 --0.02966983 -0.2250141 7.28448 --0.180034 -0.04484897 8.26217 --0.711168 0.8334549 8.38534 --1.57076 0.5482409 8.72195 --1.16663 1.23719 9.34863 --1.99713 1.57378 8.8652 --2.5053 1.35477 8.01614 --2.93512 1.74288 7.19111 --3.37891 2.3733 6.57435 --3.67903 1.4562 6.20588 --3.66256 0.8233679 7.04884 --3.72016 1.17107 7.98768 --3.7146 1.85782 8.77204 --3.7232 2.35397 9.64058 --4.0995 3.2967 9.51425 --4.70535 3.60286 8.85224 --5.1693 2.99983 9.49489 --6.08956 3.05233 8.99466 --6.36721 3.97462 8.99291 --7.07708 4.19029 8.38901 --7.58076 4.4913 9.20248 --8.26433 4.16024 9.89639 --7.67349 4.55512 10.647 --8.05597 3.62925 10.7198 --7.9435 2.66495 11.1024 --7.58396 2.10884 10.3881 --7.79608 2.5195 9.52343 --7.82724 1.80054 8.87151 --8.66111 1.63352 8.38357 --9.07222 0.6767219 8.13744 --9.04338 -0.07914377 8.74978 --8.35766 -0.8584791 8.69146 --8.94506 -1.06356 7.89374 --8.25392 -0.4423921 7.50055 --8.06382 0.4155509 7.96232 --7.10606 0.2042439 7.84407 --6.31425 0.7975399 7.76879 --6.05446 1.74309 7.63503 --5.88319 1.3502 6.77837 --6.73816 1.09281 6.31818 --6.94238 0.6198309 5.42342 --7.76214 0.6800769 6.04483 --8.47298 0.8085199 5.22459 --9.01502 0.5352019 4.47289 --9.54604 0.2382199 5.29358 --8.80023 0.2170779 5.92721 --9.58948 0.4590359 6.37502 --10.5543 0.6497139 6.48332 --11.07 0.04291493 7.1491 --11.3052 -0.8343971 6.71035 --11.3939 -1.77962 6.97069 --11.9776 -2.4537 6.57936 --12.6991 -2.16566 7.24874 --13.1025 -2.59641 8.06675 --13.416 -1.74848 8.59796 --14.3265 -2.33733 8.5582 --14.9986 -1.57715 8.33084 --14.6866 -1.9283 7.43078 --15.6436 -2.31022 7.38312 --15.7321 -3.23239 7.6272 --14.9336 -3.24806 7.04557 --14.7495 -3.49552 7.99958 --15.1343 -3.90888 8.87761 --15.0341 -4.52608 9.69246 --14.1579 -4.5706 9.19657 --13.4306 -3.86419 8.91343 --12.6615 -3.45573 9.32579 --12.7748 -2.48016 8.95163 --11.8583 -2.23176 9.22924 --11.2258 -2.41529 9.93093 --12.1409 -2.283 10.2977 --12.7554 -1.4789 10.0736 --12.5042 -1.79145 11.0162 --13.1771 -2.50625 11.3292 --13.2945 -1.49843 11.5007 --13.8119 -1.28833 10.6254 --14.3558 -0.8961241 11.3476 --14.9573 -0.7719121 10.5391 --15.3671 -0.5158381 9.75632 --15.6554 0.4962639 9.71188 --16.4669 1.02757 9.69735 --16.9239 0.2878619 10.1884 --16.795 -0.5119051 10.833 --17.3233 -0.9286371 10.1169 --17.9003 -1.53496 9.59746 --18.8312 -1.53839 9.24783 --18.419 -2.41963 8.77454 --18.9629 -3.1781 8.42458 --18.3853 -3.57825 7.78315 --18.0551 -2.74294 7.45256 --17.3498 -2.17615 7.16022 --17.9443 -1.29666 7.13002 --17.8122 -1.16842 6.13755 --18.5356 -0.4191131 6.33706 --19.1599 -1.11058 5.94373 --19.6043 -0.3455701 5.54964 --19.753 -1.29959 5.1581 --20.0812 -0.5405311 4.59497 --20.9892 -0.1161791 4.72888 --20.5949 0.6532929 5.30865 --20.718 -0.1808591 5.82477 --21.3009 -0.9740661 5.85079 --20.4957 -1.54793 6.01556 --20.851 -1.83954 6.86934 --19.8886 -2.15355 6.953 --19.1618 -2.76549 7.18901 --19.5949 -3.17614 6.35648 --20.4163 -3.36997 5.7407 --20.7456 -2.74841 5.04995 --21.7135 -3.0382 4.87326 --22.0084 -3.79759 5.43515 --22.5455 -3.69963 6.21678 --21.5322 -3.55069 6.33498 --20.9944 -4.30631 5.91357 --21.6653 -5.02454 5.56417 --21.8906 -5.22584 4.6327 --22.236 -6.19439 4.60642 --22.136 -7.13678 4.37829 --22.5563 -7.68685 3.61776 --23.2376 -7.29286 3.00613 --22.8 -6.5743 3.37931 --23.443 -6.03809 3.91882 --23.79 -6.76359 4.49515 --23.8292 -7.61084 3.90571 --24.8033 -7.54284 3.94811 --25.0724 -6.64289 4.3289 --25.7831 -7.17918 4.80852 --25.0391 -7.57836 5.31641 --24.4711 -8.39308 5.50226 --24.7625 -8.5808 6.40293 --23.7002 -8.4737 6.38614 --23.6306 -7.47349 6.48781 --23.9674 -7.37908 7.43753 --24.8728 -7.60503 7.81357 --25.7772 -8.03633 7.47732 --26.7986 -8.21379 7.60739 --27.5229 -7.9706 7.0419 --27.8471 -8.89817 7.26341 --28.1121 -8.6893 8.21224 --28.9728 -9.02268 8.17426 --28.8008 -9.47214 7.25817 --28.8903 -10.3333 7.79188 --29.746 -10.5798 8.25109 --30.2959 -10.401 9.12726 --30.7124 -9.47618 8.9877 --30.8798 -8.49928 8.77141 --30.4961 -8.20407 7.89625 --30.9602 -7.89842 7.10152 --31.4638 -7.77651 6.30762 --31.6427 -8.74012 6.23402 --31.6774 -9.67418 5.91967 --31.0421 -10.2497 5.35899 --30.434 -9.95114 4.64196 --30.2946 -9.93402 3.684 --29.688 -9.6531 2.94686 --29.5911 -8.959 2.21303 --29.9523 -8.91761 1.21904 --29.1395 -9.26679 0.7553351 --28.503 -10.0408 0.5690901 --28.6741 -10.4062 1.53046 --27.7655 -10.5537 1.55209 --27.6485 -9.52329 1.54315 --26.8908 -9.45588 2.13679 --25.9656 -9.59319 2.21339 --24.9448 -9.70667 2.01664 --25.1802 -8.9631 1.35016 --24.5921 -9.64305 0.8507291 --24.3806 -8.67904 0.7143361 --23.5636 -8.75185 1.26997 --23.0839 -9.58895 0.8988761 --23.4821 -10.5274 0.7296581 --22.7368 -10.5616 1.41766 --23.604 -10.7885 1.85289 --23.9343 -11.7354 1.83459 --23.7885 -12.4241 2.53541 --23.0343 -12.3539 3.11046 --22.594 -11.5382 2.91653 --22.1069 -10.9557 3.73236 --22.6658 -10.1148 3.76703 --22.2654 -10.191 4.69965 --21.3227 -9.79043 4.83072 --21.4849 -8.89094 5.24785 --21.1539 -8.59825 4.32443 --22.0821 -8.75689 4.13776 --22.9614 -8.57513 4.54538 --23.5514 -8.69337 3.75768 --23.6217 -8.64355 2.69243 --22.5522 -8.49205 2.53009 --21.5255 -8.20206 2.42071 --20.8184 -7.44592 2.7268 --21.2732 -6.99189 1.93919 --20.5244 -6.55127 2.43428 --19.5055 -6.60945 2.38919 --19.6376 -6.25765 3.34364 --20.1163 -6.40019 4.20926 --20.0477 -6.18986 5.18335 --20.4173 -6.08217 6.08258 --20.1527 -6.84352 6.6312 --20.2438 -6.84642 7.62796 --20.1151 -6.02152 8.18266 --19.5463 -5.29809 7.79836 --18.5407 -5.2194 7.80755 --18.5422 -5.15157 8.78069 --17.6793 -5.34803 9.24246 --17.1312 -5.73615 8.47341 --16.5052 -6.51722 8.28069 --15.6275 -6.87766 8.45374 --14.859 -6.1837 8.17454 --14.3886 -6.80816 7.5019 --13.5538 -7.12615 7.12711 --12.9374 -7.98799 7.23576 --13.065 -8.48872 6.42189 --12.6729 -9.02608 5.55513 --12.6995 -9.95237 5.12177 --13.0213 -10.882 5.42496 --12.2789 -10.7597 6.13712 --11.5385 -10.4565 6.72089 --11.4599 -11.4333 6.58586 --10.9839 -12.0721 7.16727 --11.3923 -12.9527 6.85925 --10.4544 -13.2842 6.57464 --10.3448 -13.5834 7.55042 --9.36605 -13.4526 7.56272 --9.13512 -14.1902 6.88959 --9.05221 -14.9759 6.308 --8.09812 -14.8128 6.25897 --8.34814 -14.8619 5.2853 --8.28847 -14.0104 4.74117 --9.26922 -14.2976 4.5517 --9.56161 -13.3339 4.71015 --9.09019 -12.6176 4.36058 --9.69881 -11.7685 4.27918 --10.1788 -10.8784 4.21103 --10.2803 -10.4842 5.08128 --9.42287 -9.9416 5.21628 --8.69397 -9.26695 5.47643 --9.55931 -8.84293 5.67031 --9.62325 -7.89428 5.42089 --9.78625 -7.6749 6.34588 --10.5881 -7.49276 6.89485 --10.7426 -7.43651 7.86997 --10.5225 -8.37894 7.56393 --9.5659 -8.30768 7.45785 --8.60888 -8.25004 7.23432 --8.10368 -8.53678 6.46875 --8.16843 -7.77673 5.91658 --7.98731 -8.18694 5.10034 --8.56159 -8.64916 4.41937 --9.47951 -8.8574 4.10219 --10.2839 -9.4285 3.89998 --11.3399 -9.57069 4.26419 --11.4181 -8.69596 3.79048 --12.4444 -8.73447 3.54697 --13.1544 -9.02972 4.24557 --13.1293 -8.14467 4.70069 --12.214 -7.97171 4.52973 --12.5264 -7.60213 5.44221 --13.2552 -6.94897 5.48903 --12.8803 -6.52341 4.67416 --12.2577 -6.9935 4.04542 --12.23 -6.94654 3.07282 --13.1814 -7.23969 3.278 --13.6149 -6.90467 2.47307 --13.4081 -6.45824 1.56555 --14.3161 -5.93179 1.41258 --14.0942 -5.345 2.16926 --13.093 -5.33255 2.06693 --13.3614 -5.96065 2.69728 --13.3455 -6.10453 3.70964 --13.291 -5.08153 3.73874 --13.5227 -4.08192 3.60732 --12.8318 -3.84538 2.88551 --12.2017 -4.47169 2.30971 --13.0649 -4.20864 1.91403 --12.3919 -3.46652 1.86509 --12.2097 -2.51721 1.87325 --12.0268 -1.50788 2.05332 --11.182 -1.20994 1.5109 --10.2539 -1.41675 1.8266 --10.2083 -1.0579 0.8957651 --9.23047 -0.8263741 0.8760581 --9.50883 -0.9359691 -0.08010118 --9.76948 -1.7394 -0.5646889 --8.73503 -1.93784 -0.2816079 --8.57486 -2.13745 0.7269531 --8.47035 -2.34422 1.65492 --9.01899 -2.43475 2.42116 --9.93013 -2.3205 2.78805 --10.0115 -3.32079 2.96323 --9.53198 -4.00714 2.4232 --9.90379 -4.69911 3.07948 --10.2124 -5.53136 3.58917 --9.32789 -5.21775 3.92169 --8.78577 -5.6123 3.24836 --8.2262 -6.39516 3.64534 --9.07472 -6.55511 4.15219 --9.95873 -6.76745 3.65097 --10.9601 -6.59397 3.84586 --10.528 -6.35217 4.81108 --11.1546 -6.12326 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12.8387 --7.93373 -5.52437 13.2511 --7.6288 -4.78464 12.5702 --7.95103 -3.83464 12.553 --8.6281 -3.30244 11.9897 --9.11928 -2.63023 12.503 --9.55589 -1.91505 11.8893 --9.88033 -2.28109 10.9434 --10.2263 -1.29291 11.0682 --10.3243 -0.3518891 10.6634 --9.46919 -0.7696521 10.7087 --8.77558 -1.07513 10.0204 --7.98919 -0.9010871 10.5287 --7.56678 -0.4289851 11.3262 --7.98073 -0.6038271 12.1817 --7.10857 -0.3790811 12.7083 --6.22826 -0.2657351 13.2311 --5.45704 -0.8869851 13.4521 --4.47777 -1.00322 13.1363 --3.68001 -0.9675711 12.5266 --3.75388 0.05887803 12.7101 --3.49299 -0.3281581 11.8339 --4.07029 -0.08476177 11.0325 --4.2986 0.8120999 10.6537 --3.46415 1.1876 11.1414 --3.08395 1.87231 11.7315 --2.13524 2.09825 11.8641 --2.38496 2.39053 10.9266 --1.49337 2.1048 10.5673 --0.521907 1.77636 10.6294 --0.435242 2.76544 10.984 --0.687999 3.58377 10.5102 --1.16898 3.73031 9.59166 --2.02277 3.14273 9.80519 --2.45887 4.10897 9.98994 --2.7961 3.77995 10.9186 --3.67594 3.44272 10.8472 --4.48219 3.4942 11.4632 --4.89968 3.08074 12.3513 --4.49068 3.37885 13.2037 --4.05352 4.25809 13.1394 --3.94307 4.81927 12.2588 --3.38518 3.99847 12.2677 --2.5382 4.46164 12.7445 --2.46159 4.16418 13.6911 --2.5648 4.80279 14.4812 --3.52272 5.00023 14.5712 --2.81483 5.35908 15.2352 --3.31535 4.79501 15.9251 --2.6123 5.24337 16.4454 --3.19615 5.70898 17.0755 --3.86599 6.38646 17.3141 --3.79796 6.18136 16.3679 --4.39236 6.84587 15.8972 --5.17015 7.29948 16.2787 --5.84197 7.54013 15.608 --6.01217 6.57423 15.5502 --5.51044 6.06141 14.8673 --4.58584 6.25247 14.6593 --4.66033 6.03996 13.6564 --3.89407 6.41103 13.034 --3.71748 6.22819 12.0787 --4.16699 6.91125 11.4762 --3.94628 7.89989 11.693 --3.28022 7.29523 12.0774 --2.72851 7.85606 11.43 --2.13459 8.50736 11.1061 --1.23353 8.36916 10.8326 --0.527177 7.71125 10.5514 --0.349383 7.03771 11.314 --0.314746 8.01542 11.5593 -0.591904 8.4892 11.5448 -1.4389 8.57948 12.0841 -1.33297 9.46995 12.5998 -0.851472 9.78219 13.4219 --0.177644 9.87428 13.7594 --0.427083 9.74756 12.7678 --1.3353 9.35121 12.9537 --1.70024 10.2721 12.9008 --2.0931 10.032 11.9578 --1.92929 10.1051 11.0302 --1.0527 10.528 11.2508 --0.334725 10.4059 10.5211 --1.09095 10.0234 10.0642 --1.60538 9.21796 9.96238 --2.62858 9.21152 9.82606 --3.43167 9.23115 10.4479 --3.22991 10.2541 9.99223 --3.55133 9.85172 9.11907 --3.54485 10.8632 8.95226 --3.89975 11.2833 8.09805 --4.76235 11.4185 7.70406 --4.62139 12.2467 7.08888 --4.67567 11.5898 6.34321 --5.3691 10.8657 6.38637 --4.44004 10.4611 6.55982 --3.45934 10.2287 6.61719 --4.04349 9.42249 6.44824 --4.55902 8.63555 6.92527 --4.01416 8.36923 7.70348 --3.05104 7.99184 7.63369 --2.13766 8.30584 7.60096 --1.81268 9.14375 7.17488 --1.66329 10.1056 6.95987 --1.76072 9.74184 6.03042 --1.44697 10.6545 5.80372 --1.02043 11.6261 5.86735 --0.347541 11.2177 6.4096 -0.258269 12.0513 6.59011 --0.10767 11.7881 7.49317 -0.893676 11.7674 7.55022 -1.09597 10.841 7.58973 -0.34784 10.6952 8.26225 --0.474442 10.0596 8.18613 --0.446257 10.8234 8.85446 -0.154289 10.0281 9.08933 -0.257695 9.22195 8.57897 -1.25171 8.9118 8.4777 -0.736533 8.53479 7.74322 --0.149708 7.99524 7.80566 -0.522899 7.33793 8.12932 --0.326996 6.97648 8.4417 -0.08116177 6.28844 9.07703 --0.747868 6.66108 9.4683 --0.839754 7.63454 9.22486 --1.432 7.43562 8.43939 --1.6246 6.57431 7.98528 --0.953214 6.94702 7.25577 --1.72726 6.72931 6.63524 --1.3209 7.16476 5.89604 --1.99405 6.87298 5.12553 --2.44381 7.57684 4.63766 --2.82326 8.04941 5.44157 --3.30461 7.44274 6.03957 --3.69629 7.23254 6.90383 --3.6088 6.39884 6.41614 --3.94607 6.23195 5.51548 --4.90221 6.48635 5.6415 --5.45531 5.95674 5.03023 --6.4002 6.10951 5.19897 --6.04406 6.91052 4.68128 --5.32295 6.76913 3.88619 --6.28906 7.06921 3.68998 --6.82914 6.31462 3.39299 --6.61596 5.37988 3.03909 --7.3079 5.00114 3.6307 --6.91151 4.66733 4.39263 --6.87273 4.92055 5.40103 --6.56384 4.03523 5.58065 --6.14801 3.77822 6.391 --5.98561 4.34983 7.15874 --5.6288 4.59255 8.10602 --4.8601 5.21066 7.89073 --4.40017 6.03088 7.67945 --4.23645 6.55095 8.54546 --3.32219 6.20531 8.3474 --2.68214 6.07936 9.12878 --1.97887 5.50561 8.65302 --1.87406 4.75613 9.31545 --1.14324 5.00448 9.9003 --0.869637 5.42802 10.693 --0.54364 4.58634 10.9918 --1.53977 4.4375 11.1283 --2.28043 4.73818 11.8244 --1.89965 5.63832 12.1339 --2.26837 6.41493 11.6423 --1.70387 6.92853 12.2248 --1.7907 6.53942 13.1453 --0.994715 6.15224 13.6917 --1.38114 5.87656 14.5962 --2.32418 6.08959 14.4726 --2.69008 6.98905 14.5035 --2.90216 7.89765 14.274 --2.82982 8.22728 13.3217 --3.81647 8.3475 13.2422 --4.20021 8.94536 14.0087 --4.38557 7.98575 14.2251 --4.55239 8.29604 15.1019 --5.39764 8.56019 14.6008 --6.27325 8.94769 14.9773 --6.80551 8.7503 15.8325 --7.79511 8.5195 15.943 --7.68748 8.87793 14.9678 --8.52514 9.41219 14.9546 --9.17728 10.1236 15.1858 --9.20804 11.125 15.0151 --9.84193 10.5516 14.4456 --10.2261 10.5041 13.596 --10.3534 9.55721 13.8659 --9.9089 8.75648 14.3288 --9.59659 8.13428 13.6277 --9.43179 7.7906 12.6733 --10.3678 7.58929 12.6974 --9.67188 6.79784 12.9465 --8.92323 6.65916 13.6417 --8.94491 5.74159 13.799 --9.81286 5.87387 14.1247 --10.7117 5.91548 14.5639 --11.0074 5.5899 15.412 --11.2619 4.91773 16.118 --11.2675 5.74598 16.7119 --12.2139 6.14628 16.5112 --13.081 5.63259 16.3911 --13.3993 5.0809 17.0905 --12.541 4.60097 16.955 --12.0568 3.94054 16.4125 --11.4901 3.49721 15.6613 --10.6168 3.13161 15.7515 --10.0492 3.79341 15.1847 --9.21478 4.00485 15.7191 --9.06616 3.04213 15.8331 --9.55061 2.22841 15.5237 --9.96275 1.34043 15.206 --9.81048 0.6915399 14.5041 --9.13119 0.06653543 14.8625 --8.66643 0.07178103 15.7017 --9.07906 0.8022029 16.2011 --8.47326 0.9682909 15.3753 --7.74446 1.61575 14.9932 --7.14814 0.7939719 15.1816 --7.13582 0.1740409 15.9863 --7.22022 0.5054089 16.8598 --6.64208 0.8622849 17.6311 --7.05831 1.46514 18.344 --6.30095 0.9823999 18.7832 --6.45359 0.1881929 19.3683 --6.27281 0.9946179 20.0133 --6.5212 1.80965 19.3878 --7.55521 1.56817 19.4224 --7.89385 2.07691 18.5435 --8.85226 2.27199 18.2555 --9.08515 1.44169 18.8415 --8.91947 0.4828319 19.1229 --8.08843 0.3127129 19.5711 --7.69407 -0.3244541 18.9996 --7.27086 -1.0763 19.3933 --7.05641 -1.41415 20.3437 --7.82329 -1.38555 20.9946 --7.29391 -0.9320491 21.7121 --6.67076 -0.7502901 22.4474 --7.23388 -0.5022371 23.3413 --7.50842 -0.5256911 24.3238 --7.63703 -1.50683 24.6253 --8.21939 -2.18865 24.2094 --8.22691 -1.62573 23.3819 --7.91253 -2.22182 22.6522 --7.09197 -2.15326 23.1464 --6.95474 -3.09519 22.8865 --6.93542 -4.02553 23.3071 --6.88006 -3.33281 24.0833 --6.67724 -4.02408 24.7692 --6.49662 -4.5802 25.5943 --5.73096 -3.98693 26.013 --6.50824 -3.2626 25.9869 --7.29116 -3.75803 25.8734 --8.03204 -3.52123 26.5657 --8.53601 -4.32659 26.5969 --9.4934 -4.52432 26.7511 --9.19591 -5.15098 27.5242 --10.2157 -5.26457 27.356 --10.4582 -5.29809 28.2956 --10.8022 -4.5565 28.9102 --10.8178 -3.76798 29.5732 --11.5312 -3.88711 28.966 --10.8459 -3.13255 28.7077 --10.1623 -2.41776 28.651 --10.9445 -2.42123 27.9418 --11.4935 -1.7409 28.4434 --10.972 -1.04424 28.9034 --10.1436 -1.47161 29.2654 --9.34568 -1.82636 29.7777 --9.81818 -1.92695 30.7014 --10.6304 -2.21054 31.225 --11.3369 -1.56574 31.297 --11.6165 -2.04865 32.0672 --12.0948 -2.94435 31.6494 --11.8791 -2.46847 30.7249 --12.1532 -3.45362 30.4995 --12.1272 -4.45112 30.8605 --11.7169 -5.24954 31.0187 --11.1793 -4.46529 30.7829 --10.5961 -4.06153 31.4418 --9.94057 -3.56386 30.9229 --9.26757 -3.70083 30.2425 --8.25234 -3.4932 29.9969 --7.68623 -3.01594 30.7236 --6.88053 -2.62972 30.397 --5.88347 -2.56345 30.715 --5.01156 -2.11087 30.8838 --4.48271 -2.97004 30.9932 --3.77305 -2.62339 31.5378 --3.71318 -1.65077 31.1442 --2.92682 -1.10004 30.9526 --2.33131 -0.3124831 31.2791 --1.64065 -1.12122 31.3048 --1.10939 -0.8661781 30.5027 --1.08712 -1.3632 29.586 --0.24091 -1.96752 29.4656 --0.429319 -1.75874 28.4853 --0.783835 -2.15648 27.5835 --1.6561 -1.98449 27.7426 --1.69679 -2.98727 27.9991 --2.37261 -3.03852 27.296 --3.2781 -2.8864 26.8666 --3.21352 -2.12205 26.2981 --2.59796 -2.40522 25.5345 --1.73365 -1.95194 25.5726 --1.64609 -1.32461 24.7223 --2.4568 -1.02371 25.3029 --2.96442 -0.2594071 24.6979 --3.57426 -1.04627 24.8369 --4.5425 -0.6538601 24.6278 --5.44121 -0.9810181 24.8567 --4.90843 -1.41591 25.6075 --5.12613 -2.3005 25.2039 --4.64385 -2.64852 24.3723 --3.78141 -2.57055 24.804 --2.86772 -2.90469 24.6501 --2.15604 -3.45435 24.1998 --2.47706 -4.2908 23.7343 --3.44741 -4.09293 23.946 --3.19349 -3.76077 23.0241 --3.52078 -3.38444 22.2145 --3.86066 -2.62264 21.8457 --2.85942 -2.8387 21.7735 --1.93879 -2.41375 21.9507 --1.77573 -2.28829 20.9488 --1.31199 -1.36995 21.123 --0.802421 -1.95324 20.4106 --1.1651 -2.52156 19.8437 --2.14068 -2.19427 19.8958 --2.75939 -2.60443 19.3321 --1.84206 -2.40191 18.8747 --1.06792 -2.75147 18.3181 --1.35313 -3.70872 18.6384 --1.15728 -4.24904 17.7849 --1.98613 -4.88198 17.531 --1.64816 -4.79613 18.4637 --2.18902 -5.08388 19.2484 --3.1157 -5.47209 19.1725 --4.00392 -4.94444 19.2225 --3.92378 -5.2015 18.2462 --3.69565 -4.67564 17.4142 --2.9967 -4.46789 16.7217 --2.6737 -5.38769 16.9716 --2.03776 -6.15211 16.7494 --2.70852 -6.51883 17.3921 --3.70212 -6.4088 17.2801 --3.4814 -7.10076 16.6073 --4.32392 -7.50704 16.9362 --4.31912 -8.30834 17.4777 --5.27928 -8.10106 17.7386 --6.30521 -8.41238 17.7195 --5.95601 -8.27572 16.8171 --5.59574 -8.43346 15.9225 --5.80591 -7.58254 15.4705 --6.24395 -7.00943 14.8071 --6.58093 -6.1752 14.4879 --7.33803 -6.63504 15.0727 --7.35287 -7.26471 15.9336 --6.83367 -6.39506 15.9244 --7.2978 -6.76241 16.7244 --6.5587 -7.35353 16.4628 --6.94321 -8.24447 16.1485 --6.72081 -9.07574 16.8284 --5.80016 -9.48924 16.6334 --5.35016 -10.2833 16.8487 --5.78981 -11.1168 17.0087 --6.62125 -11.2196 17.5397 --7.10156 -10.5272 17.1386 --7.37522 -9.71971 17.5889 --7.07531 -9.85534 18.529 --8.01196 -10.3285 18.4998 --7.98373 -9.61958 19.1575 --8.61213 -8.96609 18.6798 --8.84074 -9.12058 17.7213 --8.77405 -9.80681 16.8979 --9.13785 -10.3994 16.1503 --10.124 -10.6844 16.0407 --11.1375 -10.6023 15.86 --11.0375 -10.5126 16.8605 --10.6826 -10.8534 17.6821 --9.6329 -10.8626 17.7922 --9.67044 -11.1272 18.7127 --8.95365 -11.461 19.3005 --9.34314 -11.461 20.1984 --9.42022 -11.955 21.076 --8.77519 -12.586 20.6106 --7.95002 -12.7926 20.0492 --6.98403 -13.1237 19.986 --7.02688 -13.8101 20.6748 --6.83362 -13.3739 21.5413 --6.32111 -12.6212 21.8621 --6.54723 -12.4777 20.8939 --6.95839 -11.7282 21.4445 --7.1198 -10.8358 21.7547 --6.12733 -10.9464 21.9014 --5.76075 -10.9846 20.931 --5.48358 -10.2446 20.2315 --5.02342 -9.53439 20.7755 --4.94829 -8.84202 20.024 --4.22582 -9.02331 19.407 --3.91009 -8.51404 18.607 --3.06391 -8.56756 19.0534 --2.23907 -8.75966 18.5815 --2.32046 -8.74538 17.5747 --2.90261 -8.90824 16.7905 --3.11086 -8.56597 15.8316 --3.62599 -8.74579 14.9704 --4.2833 -9.40074 15.2515 --4.43787 -9.67338 14.2448 --3.83644 -9.95462 13.4035 --4.24018 -10.6613 12.8104 --3.59824 -10.0719 12.2166 --3.86213 -10.0443 11.2367 --3.60415 -9.27304 10.7547 --2.93779 -9.66163 10.1537 --2.56607 -8.95812 10.7162 --1.75285 -8.77549 11.3065 --1.25895 -9.53537 11.8097 --0.392311 -9.94437 11.5503 --1.02561 -9.9082 10.8417 --0.274919 -9.42106 10.3838 -0.149082 -8.57021 10.3815 --0.12514 -8.72708 11.2997 -0.605462 -8.06588 11.406 -0.486002 -7.64826 12.3685 -1.38987 -7.09402 12.6473 -1.54931 -6.83413 11.6812 -2.17167 -6.29376 12.2161 -1.8855 -5.35329 12.0156 -1.99903 -5.81926 11.1326 -1.04462 -5.6966 10.7749 -0.256095 -6.12228 10.2572 --0.310421 -5.59981 10.8494 -0.468424 -5.35838 11.451 -0.681269 -4.46656 11.0998 -1.65952 -4.35086 11.18 -2.24714 -3.75328 11.5912 -1.75759 -4.20899 12.1983 -1.06196 -3.58475 12.5059 -0.336286 -4.19673 12.4228 --0.03167633 -4.96928 12.9654 --0.452136 -4.30665 13.4969 --0.599502 -5.07432 14.0854 --0.08005263 -5.84849 14.1312 -0.790041 -5.27308 14.1979 -1.17571 -4.71181 14.9512 -2.02791 -4.73739 15.4269 -1.24608 -4.625 16.0875 -1.08559 -3.93566 16.8071 -1.64291 -3.45855 17.6014 -1.23463 -4.33852 18.0695 -1.13245 -5.03726 17.3642 -1.43692 -5.71395 18.0108 -0.862523 -6.35186 17.5004 --0.06090333 -6.71719 17.5568 --0.311585 -6.28907 16.6344 --0.563513 -7.0607 16.1976 --0.872112 -6.29358 15.6758 --0.46517 -5.48299 15.1916 --1.10867 -4.75024 15.0563 --2.01375 -4.35534 15.0505 --2.72631 -4.5263 14.348 --2.67638 -3.70669 13.6913 --3.00621 -2.82511 14.1227 --2.21063 -2.62621 14.6233 --2.45501 -1.96208 13.793 --2.84394 -2.46605 12.9868 --2.06715 -3.03915 12.738 --1.14589 -3.4519 13.0479 --1.19278 -3.18115 14.0265 --0.548949 -2.35636 14.2431 --0.358188 -1.93434 15.1926 --1.29288 -1.74581 15.5282 --1.79159 -1.70995 16.4533 --2.08949 -2.60781 16.2329 --1.36415 -3.0747 16.7165 --1.34129 -3.59945 15.9775 --0.493915 -3.33835 15.6348 -0.381722 -2.89778 15.4777 -1.34917 -2.73743 15.3064 -1.05328 -1.92416 15.6699 -0.53346 -1.45169 16.3717 -0.710963 -1.54428 17.2761 -0.485846 -1.12302 18.0722 --0.175816 -0.4101681 18.1205 -0.522107 0.01083293 17.5461 --0.183227 0.7050479 17.5736 --0.09816243 1.09841 16.5934 --0.882653 1.41526 16.1129 --1.76628 0.8978589 15.8006 --1.09268 0.1896959 15.6147 --1.79488 -0.3547611 15.0799 --2.33796 -0.1611101 15.8618 --2.5377 0.4531059 15.1295 --2.64039 0.4649719 14.1403 --3.35878 0.5101699 13.4452 --4.23745 0.9225439 13.3935 --4.76698 0.2835549 12.9055 --4.85113 0.3164519 11.8754 --5.6994 0.6042979 12.2902 --6.00093 0.8590669 11.3323 --6.06907 1.81673 11.0426 --6.67463 1.26325 10.5502 --7.31623 0.6363999 10.1247 --8.2455 0.5818589 10.0451 --8.88437 1.2162 9.51508 --9.31783 2.06746 9.70156 --10.1044 2.73036 9.48264 --10.5632 1.82053 9.39042 --10.2028 1.97337 10.2713 --10.4588 1.69637 11.171 --11.4505 1.95156 11.1066 --11.8244 1.40418 10.3259 --12.589 1.45814 10.9687 --12.5297 2.08772 11.7639 --11.951 2.76806 11.4434 --12.8439 2.75987 10.9884 --12.3644 3.57143 10.6289 --12.9402 3.75365 11.4237 --13.5825 4.27895 10.8917 --13.4086 5.13209 11.3238 --12.5889 5.65374 11.3923 --13.1343 6.1937 11.9381 --12.3227 6.84616 11.9491 --13.0663 7.43543 11.5406 --13.2373 7.57946 10.5686 --14.2485 7.47404 10.5257 --14.8986 7.86916 9.85107 --15.856 7.42691 9.71315 --15.8452 7.54053 8.6943 --15.307 7.45361 7.85508 --16.0107 6.72168 7.82421 --15.8389 6.17202 7.04386 --15.9353 5.25408 6.67924 --15.9432 4.48542 6.0295 --16.9013 4.3364 6.29861 --17.5701 3.64247 6.55703 --17.1462 2.85743 7.04756 --18.133 2.68737 6.87938 --18.899 2.95836 7.52941 --18.8691 2.11515 8.08872 --18.7004 1.16265 7.81354 --18.19 0.3010649 7.66665 --18.8371 -0.3056651 8.07971 --19.0493 0.2309129 8.91455 --18.576 1.13695 9.05767 --18.573 1.88912 9.68494 --19.3754 2.1555 9.16054 --19.979 2.71011 9.78031 --20.6344 3.49517 9.78648 --20.3889 3.43901 10.782 --19.6876 4.15156 10.9233 --19.9252 5.00812 11.3467 --19.6186 5.83298 10.7654 --20.1573 6.58012 10.42 --19.6918 7.44918 10.0712 --18.9742 7.49434 10.7154 --17.931 7.47347 10.6981 --17.8508 7.72414 9.71155 --18.5615 7.95478 9.04417 --17.7006 8.14471 8.60276 --16.6642 8.24952 8.57516 --15.9058 8.59178 7.9672 --15.3552 8.34372 8.81139 --14.6084 8.75239 9.40578 --14.2244 9.04614 8.52393 --14.4015 8.68682 7.60671 --14.1742 9.19992 6.79667 --13.8524 8.25601 6.62931 --14.5706 8.05865 5.96413 --14.5233 8.99312 5.55202 --14.4294 9.96627 5.46254 --13.4951 9.81921 5.64735 --12.8862 9.50485 6.41514 --11.9925 9.8182 6.76104 --11.5511 9.56146 7.63152 --10.8186 9.9835 8.23854 --10.2462 9.22586 8.64381 --9.88788 9.77025 9.37055 --9.62609 9.68278 10.3025 --8.90211 10.4222 10.4391 --8.32482 10.6296 9.70637 --7.59984 10.8031 10.3587 --6.84556 10.1265 10.431 --6.10837 10.5092 11.0591 --6.02022 11.3494 10.4642 --5.21203 11.5956 9.88522 --4.85507 10.8236 10.5581 --4.85994 9.84128 10.697 --4.39634 9.47594 9.91131 --4.33216 8.51271 9.80911 --5.20243 8.54133 9.31447 --6.03103 8.12546 8.9545 --5.85982 8.10103 7.91277 --5.51729 7.19683 8.01301 --6.10864 6.98984 7.24208 --6.86437 6.50129 7.44652 --7.56231 6.86398 6.87495 --6.99548 7.58646 6.56137 --7.11816 8.46963 6.94121 --6.50016 9.06276 7.42661 --6.51745 10.0346 7.34926 --7.27642 10.1134 8.01784 --7.70651 10.7867 7.33845 --8.00549 9.95435 6.96353 --8.21929 9.04247 7.24914 --8.68047 8.82474 8.15967 --7.85611 8.25914 8.08098 --8.23501 8.1751 9.05778 --7.53581 8.91789 8.90755 --7.33967 8.48725 9.74887 --7.14959 8.85293 10.7401 --8.0018 8.47298 10.7505 --8.61432 8.70168 9.96665 --9.26014 7.86009 9.78408 --9.90223 7.33489 10.3644 --9.65105 7.97972 11.0722 --8.8714 8.63809 11.07 --9.203 9.00601 11.8991 --9.80544 9.55419 12.3783 --9.28456 10.3352 12.8621 --9.69225 11.1767 12.5662 --9.03911 11.6404 12.0258 --8.69329 11.924 11.12 --8.96591 12.9182 11.1665 --8.10278 12.8059 10.5753 --7.99085 13.2565 9.77194 --7.08784 13.3365 9.38313 --7.22932 12.7954 8.49965 --8.07834 12.2391 8.59635 --9.00125 12.2408 9.02422 --9.87248 11.7442 9.12226 --10.2701 10.8446 9.13956 --10.6811 10.7863 10.0386 --10.4239 11.2996 10.8185 --11.3231 10.7404 10.8041 --12.1982 10.9808 11.2628 --11.992 11.624 10.6102 --12.9867 11.8279 10.4976 --13.1912 12.4494 9.83758 --12.8578 12.1833 8.91052 --11.9216 12.0799 9.1765 --11.9463 11.097 9.14009 --12.5984 10.4129 9.49229 --12.8375 10.0412 10.4131 --11.8179 9.98614 10.1741 --11.1639 9.65139 9.41039 --10.837 8.71439 9.36759 --11.1589 7.74809 9.0863 --12.1579 7.96713 9.22428 --11.8695 7.88005 8.28571 --11.1597 7.28984 7.79508 --10.5411 7.89865 7.35078 --10.1158 7.64266 8.29519 --9.97184 6.99227 9.01332 --9.06727 6.68901 9.32356 --8.5644 6.96219 10.1706 --8.5637 5.92967 10.1221 --8.46588 5.65961 11.0521 --8.98366 4.95696 10.5783 --9.79828 4.52449 10.297 --10.6292 4.92354 10.6273 --10.2768 5.75586 10.0816 --10.5825 5.43513 9.17456 --11.4547 4.97996 9.29558 --11.3104 4.03905 9.01654 --11.6262 4.48819 8.17471 --12.6485 4.31601 8.31302 --13.045 4.84579 7.59517 --13.3186 5.76796 7.78117 --13.9159 5.23765 8.4153 --14.5389 4.58841 8.88079 --15.0265 5.43951 8.83734 --14.5364 6.17146 8.338 --14.3918 6.21084 7.31039 --14.1634 6.36404 6.39368 --14.6739 5.73099 5.80543 --15.2847 5.14738 5.22985 --15.6926 4.34405 4.90062 --15.7585 5.0093 4.18366 --15.5031 4.01591 3.89373 --16.1272 3.77777 3.1988 --16.4634 2.82813 3.1113 --17.3157 3.01116 2.64126 --17.6723 3.86891 2.33719 --18.0409 3.3833 1.53222 --18.2165 2.88017 0.7361461 --17.7357 2.0963 0.2453051 --16.7372 1.83455 0.2045991 --16.913 2.81088 -0.1856809 --16.7582 3.12696 -1.1201 --15.9276 3.37958 -0.6253209 --15.6897 3.02213 0.2853951 --15.3035 2.07581 0.4431411 --14.3681 2.28554 0.1505561 --14.2132 1.65168 -0.6012719 --14.1456 0.6139589 -0.7033069 --14.9476 0.3851959 -0.2966519 --14.9304 0.9993829 0.4873221 --15.8009 1.01347 0.9975961 --14.9195 0.9405769 1.40845 --15.5823 0.9411189 2.21365 --15.9164 1.19222 3.20517 --15.5115 0.8742359 3.95977 --15.8877 1.40779 4.74973 --16.4428 1.36976 5.63769 --16.4298 0.5734729 6.16709 --16.184 -0.3402871 6.18573 --16.1932 0.1013339 5.26551 --16.7967 0.2425449 4.45964 --17.1429 -0.7417671 4.54086 --17.4037 -1.02883 3.61758 --17.492 -1.94334 3.24891 --17.9636 -2.31334 2.41669 --18.8062 -1.96075 2.70663 --19.677 -1.41924 2.57433 --18.8454 -0.8433801 2.72582 --19.542 -0.1429751 2.9508 --18.6644 0.1049059 3.41709 --17.8275 0.6973629 3.72347 --18.0774 1.67127 3.58641 --18.8037 1.66641 4.32622 --18.1919 1.99438 5.03676 --18.8035 1.28023 5.42442 --19.795 1.5297 5.50707 --20.4929 1.43578 6.11578 --21.1094 2.12254 5.77178 --21.7258 2.03652 6.58769 --21.1802 1.4012 7.0708 --20.7785 1.63918 7.92788 --20.3834 0.7471979 8.00737 --21.3151 0.3441479 7.92243 --20.9722 0.1772349 8.83804 --20.8551 0.8378309 9.57737 --21.7451 0.6685049 9.91822 --22.2344 1.00464 9.14864 --22.0374 1.98432 9.12114 --22.7204 2.14435 8.45576 --23.1886 2.2542 7.46494 --23.9576 1.70007 7.8585 --24.1455 2.59411 8.28077 --24.7304 2.15813 8.86213 --25.1769 2.2918 9.80419 --24.4549 1.85282 10.3922 --24.3285 2.69548 10.7831 --23.3499 2.51133 11.0813 --22.5664 3.10964 10.78 --22.3368 3.38533 9.87491 --23.2836 3.88289 9.82612 --24.1449 4.07483 9.38539 --24.9055 4.61902 8.98251 --25.5013 5.42584 8.98782 --25.631 5.19946 8.01619 --24.6605 4.86676 7.70353 --23.8525 4.31714 7.4083 --22.9661 4.24454 7.07742 --22.7094 4.43687 8.05281 --22.9206 4.94653 8.89688 --23.8284 4.93664 8.59372 --24.3819 5.7347 8.9128 --23.6262 6.18228 9.39338 --24.1193 6.98848 9.33498 --24.2053 7.94083 9.05715 --23.5087 7.46045 8.43986 --23.2834 8.42186 8.63737 --22.4341 8.89123 8.41329 --22.2178 9.82719 8.46512 --21.8106 9.43343 7.69509 --20.894 9.55573 7.30492 --20.0654 8.93305 7.34534 --19.265 9.2212 7.67301 --18.3816 9.44673 8.08812 --17.731 9.01057 7.45689 --17.0426 9.6192 7.17253 --17.8298 9.79194 6.55086 --17.7975 10.4472 7.3119 --17.5255 10.7146 8.25237 --17.5148 10.6378 9.17237 --18.0964 10.7002 9.99016 --18.3907 10.025 9.30533 --17.8138 9.57765 9.97503 --18.1396 8.75761 10.448 --19.0531 8.78066 10.2435 --20.0016 9.12187 10.0988 --20.9569 8.94695 10.1869 --21.2294 8.0352 9.98872 --21.2522 7.04759 10.3436 --21.9704 6.9235 9.67152 --21.424 6.12567 9.42417 --20.6913 5.48032 9.16043 --20.1316 6.24326 9.07872 --19.1846 5.76322 9.07801 --18.3793 6.30126 8.81004 --18.3877 6.48004 7.85202 --17.624 7.14808 7.66342 --17.3135 7.04684 8.60807 --16.791 6.77513 9.38353 --16.7177 5.82704 9.14941 --15.8721 5.61947 9.71921 --16.3782 5.68636 10.6139 --17.092 6.38617 10.4225 --17.5443 6.01977 11.3014 --17.4926 7.01393 11.5026 --16.7948 7.54734 11.9959 --16.1046 8.08924 11.4435 --15.7626 8.46777 12.2784 --15.451 9.34608 12.7352 --14.5988 8.9751 12.4451 --13.7541 9.33552 12.8393 --12.8093 9.43466 12.7085 --11.8455 9.60099 12.9044 --12.151 10.3416 13.5544 --12.6952 11.1258 13.6531 --13.3494 10.9226 12.9499 --14.1793 10.2769 12.8838 --14.9149 10.6537 13.535 --15.7255 11.0605 13.8447 --16.011 10.7479 14.704 --16.5302 10.193 15.3665 --16.7084 9.57036 14.6131 --16.3208 9.14181 13.7861 --16.183 9.93505 13.1251 --16.1441 9.83574 12.0746 --16.4508 10.7008 12.4501 --15.6069 11.0145 12.0189 --14.8987 11.5184 11.6545 --15.7185 12.006 11.3271 --15.938 11.8136 10.3686 --16.8683 12.104 10.5214 --16.8324 11.951 11.529 --17.5017 12.5844 11.9231 --17.2066 13.284 12.6174 --17.7894 13.3066 13.4123 --18.4096 13.2529 12.5747 --18.7857 12.799 11.7594 --19.4022 12.9778 11.0081 --19.256 13.0572 9.98591 --18.9843 13.9964 10.1475 --19.424 14.5778 10.7953 --18.6411 13.9838 11.1966 --17.8826 13.4844 10.7573 --17.4838 14.1388 10.0833 --17.8797 14.9957 9.87011 --18.4656 14.8126 9.0389 --17.708 14.89 8.34478 --17.0876 14.5853 7.58974 --16.9398 13.7786 6.90326 --17.7986 13.4707 6.46897 --17.984 14.0686 5.6947 --18.8587 13.7561 6.15374 --19.7151 13.525 6.58214 --20.549 13.998 6.78496 --20.128 14.6763 6.09772 --20.6034 14.3541 5.36744 --20.6517 14.9447 4.59836 --20.8325 13.989 4.30592 --20.6443 13.286 3.54381 --20.6099 12.2927 3.83175 --20.3392 11.3376 3.95222 --20.8127 11.4973 3.06679 --21.1908 10.5753 2.98861 --20.6391 10.3568 2.25131 --19.9263 10.1488 1.51188 --19.9415 9.25403 1.85054 --20.1778 8.32909 2.31379 --19.1781 8.5781 2.44287 --18.2118 8.89288 2.19981 --18.189 8.18421 1.54535 --17.2635 7.73017 1.58547 --16.2463 7.6142 1.91922 --15.5176 7.76538 2.56686 --15.3397 8.59926 3.15022 --15.8387 8.99711 2.40566 --16.4118 9.66885 2.10903 --17.1142 10.3377 2.45246 --17.3022 10.7597 3.34678 --16.5022 10.774 3.88684 --17.1771 10.3029 4.53561 --18.0962 9.89471 4.39263 --18.486 9.33381 5.04918 --18.5809 8.28918 5.03958 --19.5188 8.6987 4.76335 --19.4279 9.28357 5.59085 --20.2121 8.82827 6.06637 --20.379 9.78455 6.03393 --21.3931 10.0218 5.82224 --21.5361 9.80027 4.87176 --22.1762 8.96009 4.77926 --22.8106 8.64893 5.44921 --23.0546 7.9394 4.70827 --23.9556 8.14012 5.03945 --24.019 7.36455 4.30359 --23.5155 6.69216 4.80071 --22.5853 6.72563 5.16006 --22.0262 6.14553 5.73502 --22.3174 5.1675 5.73996 --22.7515 4.86146 4.85073 --23.1434 5.34025 4.09166 --22.1286 5.32383 4.17827 --22.1876 4.40554 3.74044 --22.8822 3.74534 3.47025 --23.4825 3.07868 3.14208 --22.6275 2.6008 3.21842 --21.7224 2.17732 3.08397 --21.5842 2.70189 2.29208 --22.165 1.92888 2.03428 --22.4924 1.50822 2.84415 --21.8621 1.0041 3.45336 --21.1759 0.2799409 3.28811 --21.0304 0.2124569 2.27987 --21.3837 1.16093 1.96968 --22.2112 0.5795699 1.80891 --23.0982 0.1978249 2.00713 --24.1497 0.3661199 1.93656 --23.6551 1.1789 2.34114 --24.555 1.43592 2.12021 --23.9178 2.04451 2.5067 --24.8894 2.4385 2.52078 --25.8899 2.73038 2.58456 --26.6693 2.16676 2.80186 --27.073 2.81954 2.13128 --26.9129 3.3228 2.99943 --27.3178 3.50801 3.92297 --27.2207 2.63251 4.37337 --26.229 2.35594 4.22659 --26.3975 2.64501 5.29685 --26.8708 3.21998 5.94523 --25.9895 3.55013 5.96744 --25.5536 3.71375 6.84865 --24.6839 4.2482 6.75215 --23.8419 3.83795 6.39327 --23.7753 2.98498 6.97288 --24.6835 2.61338 6.88265 --25.4888 2.26979 7.40431 --25.2094 1.36746 7.67867 --25.6337 0.4587559 7.83589 --26.1738 -0.2643041 7.44691 --26.661 -0.002927916 6.62758 --27.0067 -0.4739781 5.929 --26.4206 -1.19371 6.24662 --26.8951 -1.65527 5.47457 --27.2878 -2.57816 5.19238 --26.9049 -2.91502 4.4399 --27.5745 -3.65088 4.63716 --27.7888 -4.4724 5.2032 --27.622 -5.39409 5.63329 --27.3587 -6.17373 6.09738 --26.5949 -6.13382 6.70862 --25.913 -6.51277 7.31244 --25.8241 -5.54823 7.14249 --25.3221 -5.19484 7.95659 --24.8095 -4.78294 7.19599 --24.7227 -3.80322 7.55181 --25.1905 -2.95663 7.43491 --25.0433 -1.91334 7.35149 --25.1718 -1.71685 8.40801 --25.7352 -1.68866 9.12552 --26.7156 -1.52124 9.39455 --26.6334 -1.50479 8.44095 --27.3795 -1.96952 8.09198 --28.3869 -2.14528 8.23809 --28.9592 -2.93868 8.14789 --28.6778 -3.58252 7.4632 --28.6849 -4.54608 7.63074 --28.2698 -4.49694 8.54397 --28.7294 -5.39869 8.29093 --27.815 -5.46194 8.71017 --28.4464 -5.74467 9.44507 --28.5756 -6.39893 10.2765 --27.695 -6.56968 10.7968 --26.9222 -6.74896 10.2126 --26.0672 -6.18078 10.3836 --25.5458 -5.71525 11.1128 --26.3116 -5.00214 11.0959 --26.9211 -4.47307 10.5559 --27.8409 -4.66015 10.9436 --28.7333 -4.47199 10.3964 --29.6235 -4.09016 10.6213 --29.6489 -3.60498 11.4264 --29.2607 -4.07263 12.1852 --29.6919 -4.89626 12.5819 --29.5036 -5.93351 12.346 --29.5514 -5.89086 13.4324 --30.5406 -5.89542 13.4369 --30.6046 -6.88492 13.2592 --30.5874 -7.81331 12.8694 --29.8998 -7.59022 13.552 --29.5483 -7.04016 14.3898 --29.0501 -6.68898 15.1997 --28.6048 -6.07493 15.852 --27.9426 -5.2967 16.0139 --27.6255 -6.03937 16.5874 --26.932 -5.99301 15.8604 --26.2152 -6.50559 16.2546 --25.8946 -5.56365 16.1367 --26.1557 -4.94182 16.8582 --26.6813 -5.17347 17.6412 --26.3552 -4.87469 18.5749 --26.4466 -4.87485 19.5439 --26.426 -3.99058 20.1414 --25.3924 -3.78557 20.095 --25.737 -3.56701 19.1945 --26.4127 -2.88894 19.1771 --25.8383 -2.3688 19.9157 --25.6628 -1.96139 19.0106 --26.1634 -1.26354 19.3518 --25.7259 -0.9780581 18.467 --25.4726 -1.36614 17.549 --25.5181 -1.03141 16.6284 --26.0615 -1.18691 15.8425 --26.7691 -0.6453001 15.3685 --27.1294 0.3092749 15.3441 --26.175 0.1346859 15.0941 --25.9244 0.8306779 14.4312 --26.2439 1.76041 14.5625 --25.2909 1.88427 14.7343 --25.7226 2.79308 14.4321 --26.7024 3.07729 14.3015 --27.1107 2.78929 15.1246 --26.8287 3.42657 15.8962 --26.7458 3.89007 16.7561 --27.5244 3.34692 17.0329 --27.3048 2.7958 17.7646 --27.8155 2.04417 17.4256 --28.0311 1.24354 16.9189 --27.8608 0.3248159 17.381 --26.9659 0.6720039 17.1127 --26.0145 0.3812559 17.295 --25.4984 1.0873 17.8029 --25.9629 0.7850579 18.6848 --25.5012 1.66542 18.6498 --25.5098 1.96987 19.5741 --26.3406 2.40596 20.0832 --26.4778 3.08405 20.715 --27.3261 3.33753 21.1002 --27.6467 3.30042 20.1082 --28.6334 3.23709 20.3253 --28.9656 2.75438 19.5715 --28.6018 1.94368 19.0667 --28.5901 1.37771 19.8464 --29.3769 1.28387 20.4473 --29.9444 0.6443659 20.087 --30.5315 0.6079549 19.2905 --30.7536 1.37473 18.6587 --30.7115 0.5954319 18.0366 --31.032 0.2717729 17.1549 --30.585 1.18309 16.9244 --29.7137 1.3711 17.1544 --30.0091 1.18551 16.2038 --29.5971 1.66975 15.4238 --29.8192 1.83544 14.4535 --29.6197 1.14179 13.7434 --29.9036 0.3976679 13.2225 --30.6415 1.03978 13.1375 --30.4247 0.6434279 12.3539 --29.8227 0.9300449 11.5827 --29.6146 1.18524 10.6353 --29.2406 0.4148709 10.0241 --29.1917 -0.5860941 9.85622 --29.5733 -0.9123691 8.98424 --30.2338 -0.1837881 9.1785 --31.2422 -0.1645041 9.33978 --32.0625 0.2955899 9.09603 --32.3144 0.02087193 10.0355 --32.6589 0.05482133 11.0179 --33.5811 -0.2577951 10.9777 --33.5369 -1.20973 11.0289 --34.3822 -0.8621801 10.6339 --34.4271 -0.1483141 9.92666 --34.5935 -1.11388 9.75276 --35.5686 -0.7767251 9.61908 --35.9287 -0.7006961 10.5651 --36.0204 -1.07848 11.4621 --35.6144 -0.5265201 12.2236 --35.1228 0.2258789 12.5105 --34.6471 0.8125789 13.1486 --33.6877 1.10518 13.3468 --33.4504 0.3123529 12.8487 --32.9189 -0.1629371 12.1558 --32.3695 -0.8340281 12.6936 --31.9384 -1.2792 13.5926 --32.2016 -2.1487 13.0573 --31.8808 -3.05301 13.3475 --32.088 -3.34308 14.1983 --32.2819 -4.19825 14.6467 --32.2157 -4.9378 15.3663 --32.1769 -4.2263 16.0915 --31.4863 -4.78034 16.5957 --31.0919 -5.67472 16.9641 --31.7465 -6.39528 17.3529 --30.8769 -6.64758 17.8482 --30.3276 -7.45781 17.6335 --29.3745 -7.41106 17.2507 --28.7972 -7.77078 17.9453 --29.4418 -7.11485 18.2928 --29.2917 -6.61958 19.1649 --28.5758 -7.27643 19.1616 --28.0044 -8.10029 19.3007 --27.2758 -8.75037 19.2871 --26.6174 -8.04401 19.1936 --26.1801 -8.95255 19.39 --25.7653 -9.37365 18.6135 --25.1379 -9.1714 17.907 --25.1235 -8.42584 17.3577 --24.7928 -9.06175 16.7351 --24.9504 -10.0159 16.54 --24.8699 -9.77813 15.6412 --25.0956 -9.07198 14.9029 --24.8203 -9.88053 14.3753 --25.3639 -9.45066 13.6468 --25.7938 -10.3574 13.7914 --26.181 -9.60109 14.344 --26.6214 -9.08793 15.0733 --27.2731 -9.1365 15.8825 --26.8726 -8.31058 15.6607 --25.9779 -7.94232 15.4374 --25.2731 -7.62731 14.7613 --24.4756 -7.18516 14.487 --24.4357 -6.45831 13.8776 --25.2016 -6.7355 13.2178 --25.4334 -5.90063 12.588 --25.6407 -5.70514 13.643 --25.5877 -5.43469 14.5828 --25.3086 -4.56376 14.3085 --24.9828 -4.45121 13.3622 --25.5608 -3.85998 12.7932 --26.4282 -4.13316 12.5627 --26.5913 -3.22701 12.2309 --26.594 -2.57208 12.9443 --26.7012 -1.65764 13.3035 --26.5448 -0.9621601 12.4862 --26.318 -1.31883 11.5684 --25.9956 -1.33097 10.5858 --25.1867 -1.47943 11.1941 --24.4411 -1.30972 11.9535 --24.1108 -1.91808 11.2221 --24.7178 -2.5368 10.7569 --25.1267 -2.81965 11.5721 --24.5432 -3.39903 12.2095 --24.1356 -4.10669 11.6764 --23.3814 -4.69434 11.4393 --23.2924 -5.46786 10.8707 --23.0496 -5.89221 9.97981 --23.0862 -5.15294 9.27277 --22.5623 -5.65117 8.5702 --23.3728 -5.21873 8.18617 --23.0198 -4.37009 7.6553 --22.8381 -4.76251 6.71531 --22.4025 -5.6544 6.88766 --21.8221 -6.45513 7.243 --21.4399 -6.59555 8.18776 --22.1237 -7.14151 8.58826 --21.8435 -6.77451 9.50511 --21.2562 -7.56791 9.7564 --20.5894 -6.89216 9.59344 --20.3391 -6.22386 10.2844 --21.0593 -6.43292 10.9253 --20.9335 -5.79832 11.6809 --20.8546 -4.91165 11.3315 --21.1234 -4.60186 12.2539 --21.0476 -3.60482 11.9846 --22.0568 -3.72156 12.0656 --22.4229 -2.82583 11.736 --23.0751 -2.32674 12.3562 --23.0196 -1.62668 11.6531 --22.5608 -1.46798 10.7824 --21.6715 -1.09373 10.4522 --21.9586 -1.86487 9.92097 --22.1036 -1.50299 8.96405 --23.008 -1.81229 8.835 --23.7661 -2.40563 8.67985 --24.1793 -3.41455 8.76174 --23.5123 -3.5909 9.4388 --23.0986 -3.65306 10.3602 --22.4397 -3.07975 9.9437 --21.5916 -2.8296 9.34811 --20.6621 -3.15761 9.29913 --19.9371 -2.50022 9.01235 --20.0823 -2.05663 9.89497 --19.9478 -1.2457 9.36902 --20.3781 -0.3988081 9.59321 --20.669 -0.5058181 10.6278 --20.7362 -1.21023 11.3537 --20.9524 -1.95235 12.0299 --20.917 -2.31427 11.0806 --20.2164 -3.12942 11.0688 --19.333 -2.81914 10.6488 --18.3306 -2.4761 10.8219 --18.5234 -3.33856 11.3669 --18.0789 -4.18241 11.7876 --18.2974 -5.13544 11.6135 --18.9086 -5.65157 12.2542 --19.7744 -5.88956 12.7234 --20.214 -5.43267 13.4804 --21.1858 -5.07583 13.5286 --21.9615 -4.97327 14.2053 --21.2514 -4.36003 14.6096 --20.8825 -3.51733 14.24 --21.5032 -2.73668 14.1229 --21.3228 -1.75946 14.0414 --22.2305 -1.71753 14.0759 --22.1674 -0.7294791 14.37 --22.0211 -1.13287 15.2912 --22.3259 -0.1691421 15.1527 --22.0435 0.7877679 15.4526 --22.3099 1.59379 14.923 --22.9086 2.14088 15.5381 --23.4327 2.19119 14.7137 --22.7349 1.81394 14.0991 --22.6901 1.57563 13.0961 --23.4556 1.34372 12.395 --23.3723 1.18505 11.4991 --24.0724 0.5088469 11.8057 --25.0408 0.4713649 11.4617 --25.1557 -0.09699677 10.6388 --25.02 -0.1401261 9.68332 --25.6469 0.6376149 9.80482 --26.5643 0.4899109 9.95259 --26.7515 1.48182 10.0958 --26.9032 1.8316 9.17495 --26.5597 2.40939 8.51712 --26.8924 3.35555 8.42586 --27.7733 3.52738 8.79957 --28.3822 4.28917 9.00815 --28.6496 5.2499 8.82537 --29.6425 4.95198 8.8216 --30.4606 5.61892 8.98038 --30.1607 6.49139 9.39425 --30.4715 7.38861 9.15895 --29.4783 7.2489 9.21563 --29.839 7.62772 8.36497 --29.5285 8.60337 8.43811 --29.1279 8.85688 7.47968 --28.8618 8.38022 6.66563 --29.4202 7.62422 6.4091 --29.9015 7.98832 7.17886 --30.5979 8.20259 6.56177 --30.0707 8.87246 5.94509 --30.2015 9.1251 4.99271 --30.7867 8.36685 5.0261 --31.2618 7.47672 4.78821 --30.5924 6.9089 5.31942 --29.9046 7.19666 4.60303 --29.449 7.11285 3.73079 --28.5334 6.73935 3.78008 --27.6569 6.55922 3.17472 --27.3774 7.52569 2.93154 --27.5228 8.2953 3.62326 --27.6777 8.93256 4.31182 --27.1814 9.84019 4.38613 --27.0152 9.60859 3.44533 --26.3463 8.95344 3.11016 --25.6799 8.27405 2.90184 --25.7444 7.55789 3.56676 --26.3772 6.86647 3.51086 --26.3306 6.46957 2.56274 --26.0678 7.10853 1.85843 --25.3259 6.60063 1.42614 --24.674 6.87871 2.18589 --24.354 6.083 1.6884 --23.5238 5.64476 1.49169 --23.1774 6.50247 1.9926 --23.2332 5.91862 2.80852 --22.3693 5.68014 3.01948 --22.5636 6.50465 3.49103 --22.291 7.30925 2.90422 --21.6475 7.14927 3.67409 --21.0724 7.29506 2.86575 --20.8297 6.32276 2.94965 --20.4663 6.84285 3.74954 --20.0391 7.61978 3.45209 --19.2188 7.04228 3.30296 --18.7128 7.40049 2.52101 --19.2925 7.05546 1.86764 --20.017 7.28315 1.12108 --19.5185 6.9241 0.3487671 --19.3133 6.15189 0.9070231 --19.12 5.12737 0.8892201 --18.3041 5.34847 0.5083491 --17.6825 6.1404 0.2806821 --17.0173 6.88321 0.3004321 --16.0731 6.93146 0.3805461 --15.2503 6.97544 -0.09340078 --14.2809 7.28241 -0.1451879 --14.387 8.00765 -0.8039309 --13.7467 8.73298 -0.8390829 --13.9077 9.42991 -1.53027 --12.9481 9.31915 -1.16294 --12.7976 8.69424 -2.00782 --12.6919 7.82858 -1.48348 --11.8145 7.60694 -1.95208 --12.1959 7.58755 -2.93171 --12.2179 6.78221 -3.49398 --12.1477 5.75598 -3.39928 --11.5753 5.39412 -4.13109 --11.026 5.04966 -3.31778 --10.3764 4.99756 -2.62078 --9.99884 4.72605 -1.81986 --10.1489 4.85244 -0.8291499 --10.8322 5.5111 -0.5173629 --10.4136 6.04495 -1.2101 --10.8189 5.96071 -2.10283 --9.99905 6.37485 -2.52359 --10.2281 7.32643 -2.3023 --10.8462 8.05843 -2.0083 --10.4431 8.86394 -2.46212 --10.5238 9.85859 -2.67218 --10.573 10.2239 -3.58413 --11.1936 9.44463 -3.68638 --11.8969 8.8309 -4.03931 --11.5148 8.57704 -4.95341 --10.7034 8.39303 -4.4113 --11.1362 7.59297 -4.70944 --11.4201 6.65187 -5.10396 --11.5737 7.43668 -5.68176 --11.7163 7.71046 -6.58638 --11.9643 6.9971 -7.19448 --11.6017 6.08987 -7.32509 --12.0146 6.09939 -8.23126 --12.1436 5.76275 -9.24258 --11.2345 6.24773 -9.19245 --10.7806 6.60431 -9.98494 --10.7353 7.31581 -9.29093 --10.682 8.01087 -8.6196 --9.91061 8.16822 -9.17815 --9.4224 7.82109 -8.36584 --8.97017 8.65965 -8.0773 --9.17949 9.32574 -7.448 --9.41558 9.5921 -6.50229 --8.45853 9.65419 -6.22249 --8.21816 9.30679 -5.33379 --9.12762 9.82034 -5.30476 --8.9603 9.46731 -4.39415 --9.30718 9.92934 -3.55473 --9.07754 9.45559 -2.70166 --8.33858 8.83144 -2.84237 --8.99419 8.19712 -3.29516 --9.5087 7.95641 -4.12814 --10.0324 7.43393 -4.83318 --10.1041 6.72933 -5.50667 --9.72162 5.75797 -5.44711 --10.3026 5.33063 -6.06774 --10.9271 5.05992 -5.25096 --10.572 4.6707 -4.45718 --11.232 4.05549 -3.81071 --11.523 3.15866 -3.57359 --11.7099 3.48213 -2.64392 --12.6717 3.65958 -2.88172 --12.8725 4.47958 -2.30565 --12.4899 5.38334 -1.95287 --13.0053 5.73168 -1.09357 --13.9061 5.21626 -1.34658 --14.8517 5.19284 -0.9763229 --15.4197 5.8456 -0.5109169 --14.6106 6.31987 -0.8499519 --15.0447 6.24913 -1.72514 --15.4784 6.89131 -2.3545 --15.3086 7.83123 -2.7843 --15.6989 7.37366 -3.53719 --15.5233 6.48981 -3.96339 --14.9225 6.60173 -4.74889 --13.9844 6.616 -4.59388 --13.1216 6.86571 -5.13909 --13.4635 7.81867 -5.1507 --13.3419 7.40184 -4.31827 --13.4263 6.67262 -3.61472 --13.4004 5.62871 -3.86149 --14.1281 5.40602 -4.4228 --14.1154 4.8013 -5.19037 --15.0817 4.84439 -5.41049 --15.2717 5.73521 -5.79179 --16.1499 6.05564 -6.16595 --16.4682 7.04597 -6.32428 --16.9302 7.60502 -5.6828 --16.7302 8.48559 -5.46507 --16.6885 9.4595 -5.64372 --17.6839 9.73689 -5.42704 --18.5986 9.95378 -5.85043 --19.0719 9.57111 -5.00026 --18.8877 9.83801 -4.0256 --19.513 10.6138 -3.80188 --20.5051 10.6743 -4.01591 --21.1561 9.86307 -4.00896 --21.1519 8.81741 -3.94878 --20.2235 9.21195 -3.89795 --19.3659 8.88726 -3.47903 --18.8006 8.23273 -4.00827 --19.3687 7.9456 -4.731 --19.2728 6.95202 -4.7615 --19.5983 6.10917 -4.32602 --20.2171 5.8745 -5.006 --19.6539 5.08108 -4.9063 --18.9857 4.38213 -5.23773 --18.1075 4.75558 -4.92255 --18.4641 4.84977 -3.98064 --18.6762 3.87172 -3.79692 --18.6936 3.19802 -3.04861 --19.5227 3.79903 -2.98037 --19.5678 4.41394 -3.80523 --20.3094 4.35352 -4.41732 --20.0781 3.53678 -4.98257 --19.6286 2.67122 -5.3583 --19.1439 2.1681 -4.5849 --18.2724 1.59576 -4.7822 --18.6027 1.32736 -3.92941 --19.1592 1.24493 -3.06267 --19.3896 0.3918949 -3.52466 --20.197 -0.1223351 -3.90723 --20.7291 0.3309289 -4.60034 --19.8374 0.4542819 -5.07212 --19.8426 -0.5311451 -4.83943 --20.8073 -0.7432431 -5.10712 --20.8311 -0.1517291 -5.91389 --21.7451 -0.5019971 -6.32989 --21.5395 -1.47848 -6.30417 --22.46 -1.31902 -5.96875 --23.3597 -1.07899 -6.26087 --23.5589 -1.99185 -6.35131 --23.8154 -2.08836 -5.43432 --23.0947 -2.77464 -5.67373 --22.1498 -2.45761 -5.83004 --21.2261 -2.9042 -5.63276 --20.3115 -2.98593 -5.85292 --20.3545 -3.7125 -6.56958 --19.452 -3.26868 -6.45938 --18.6563 -2.81125 -6.20628 --18.7165 -1.89256 -6.66738 --17.9805 -1.21646 -6.75457 --17.4952 -0.3717351 -6.9934 --18.1942 0.2106499 -7.45817 --18.8957 0.8307839 -7.09259 --18.2028 1.30242 -7.58214 --18.3339 2.14608 -7.11048 --17.9077 1.32662 -6.60519 --17.3929 2.21233 -6.65665 --17.2748 2.77727 -7.44567 --16.9876 3.53021 -8.02394 --16.1106 3.72551 -7.73011 --15.5881 4.04524 -8.519 --15.7128 4.76379 -9.20817 --15.4165 5.51476 -8.63714 --15.5077 5.88234 -7.73269 --16.407 5.60722 -8.10002 --17.2045 5.95662 -7.62466 --17.9496 6.11831 -8.29189 --18.6815 5.41541 -8.49745 --19.2042 5.66753 -7.74727 --19.7477 4.95403 -7.50318 --19.8178 4.41262 -8.25808 --20.0241 3.80419 -9.03675 --20.4819 4.63743 -9.00464 --19.9207 5.45914 -9.25423 --19.7921 6.37978 -8.85907 --20.3507 7.14918 -8.73126 --20.3127 8.10657 -8.52184 --21.1233 8.20438 -7.89168 --20.8153 8.87648 -7.21366 --20.4778 7.99613 -6.94637 --20.4482 7.49316 -6.10296 --21.058 7.89083 -5.44367 --21.5354 8.44194 -6.14296 --22.4881 8.47635 -5.92487 --22.7136 9.20825 -6.58032 --23.0945 9.95473 -7.12956 --23.7045 9.14438 -7.23641 --23.6321 9.31128 -8.29303 --24.4334 9.87863 -8.43637 --24.3875 10.4852 -7.62894 --24.805 11.1656 -8.1772 --25.7983 11.3854 -8.00778 --25.4015 12.2749 -8.1789 --24.8728 12.1863 -9.04184 --25.174 12.6379 -9.863 --25.929 12.1036 -10.3058 --26.6911 11.4667 -10.2268 --26.2995 10.5914 -10.5764 --25.9527 10.5517 -9.60666 --25.0238 10.7722 -9.78144 --24.5026 10.6294 -10.6642 --24.907 11.2179 -11.3722 --24.8136 12.1902 -11.2656 --24.318 12.8448 -10.7686 --23.2926 12.9205 -10.7046 --23.5386 12.5011 -9.85447 --23.3961 11.6934 -10.4083 --22.5949 11.7602 -9.75761 --23.3465 11.1792 -9.39475 --22.6368 10.4139 -9.17901 --23.0775 9.5903 -9.40562 --22.3863 9.23677 -8.76261 --22.084 8.27614 -8.83622 --21.3969 8.96469 -9.25081 --20.4875 9.30637 -9.28358 --19.8938 9.44747 -10.0615 --18.9414 9.34533 -9.6246 --18.4628 10.2351 -9.55128 --17.7164 10.9549 -9.60271 --16.9629 11.347 -9.09945 --17.5345 12.2014 -9.2866 --17.4949 12.4905 -8.33908 --16.6387 12.4656 -7.77493 --15.9646 12.0387 -7.23904 --15.9506 11.1949 -6.65031 --16.3122 10.4972 -7.25315 --16.8471 9.73084 -6.93524 --17.5557 10.25 -6.61611 --17.9021 10.9991 -7.16127 --18.7917 11.1719 -6.67434 --18.6056 11.7968 -5.88554 --17.8028 12.2446 -5.49451 --17.0098 12.7118 -5.0387 --16.107 12.2979 -4.95444 --15.6959 11.9438 -4.10595 --16.4418 12.3408 -3.53487 --15.6307 12.9079 -3.50283 --15.8986 13.6975 -4.02855 --15.067 14.1614 -4.48553 --15.2637 13.6706 -5.38181 --14.829 13.2131 -6.20256 --15.3153 12.4525 -5.88979 --14.7749 11.6948 -5.40584 --15.2776 10.9008 -5.06106 --15.0973 10.0995 -5.56591 --14.9843 10.5632 -6.41795 --14.179 10.3675 -7.02502 --13.3261 10.5878 -6.63335 --12.6441 11.1266 -6.32804 --12.8244 11.679 -5.50818 --13.4707 12.3861 -5.07084 --12.7579 12.3411 -4.42671 --12.7696 11.5541 -3.80566 --13.2534 10.9773 -4.45564 --13.9531 10.7666 -5.06869 --13.6843 9.96968 -5.61857 --13.6596 9.00316 -5.91481 --14.6007 8.80708 -5.83626 --15.5779 8.71023 -6.06432 --15.2 9.33495 -6.80079 --15.462 8.3841 -7.10268 --14.8532 7.9097 -7.79004 --14.3834 7.69091 -6.86761 --15.0428 6.93855 -6.85699 --14.3667 6.37514 -7.23178 --14.2355 5.42794 -7.12098 --13.3347 4.95422 -7.26355 --13.3137 4.34339 -8.14099 --13.1848 4.01897 -9.10932 --13.2269 3.04417 -8.93466 --13.176 2.08737 -8.58898 --12.7201 2.7952 -8.01062 --12.9957 1.94764 -7.60114 --12.6957 1.34224 -6.80831 --13.0986 1.86618 -6.14069 --12.7098 2.82953 -6.48367 --11.8794 2.94885 -6.04148 --11.1762 3.3857 -6.62258 --10.4282 4.03399 -6.41549 --9.49174 4.21107 -6.71154 --9.0332 4.23622 -7.55147 --8.86703 4.85123 -8.30278 --7.90794 5.25144 -8.33654 --7.24138 4.82035 -8.94138 --7.81053 4.02614 -8.89511 --8.18457 3.08894 -9.15466 --7.42925 3.3879 -9.77915 --6.89185 3.38358 -8.93517 --5.94623 3.5893 -8.74905 --5.78587 4.23851 -7.97279 --6.26167 3.5626 -7.44097 --6.19006 3.27009 -6.42184 --6.76573 2.4857 -6.04426 --7.06767 3.08365 -5.36044 --6.46502 2.81042 -4.59868 --6.72946 2.46806 -3.73044 --6.81441 1.50719 -4.11158 --7.41403 1.55898 -4.95001 --7.60858 1.1741 -5.81483 --8.15298 2.01416 -5.65738 --8.32222 2.35061 -4.81961 --7.78286 3.19303 -4.63598 --7.41137 4.07246 -4.86739 --7.96127 4.73726 -4.54939 --8.72482 4.73233 -5.17417 --9.55905 4.28055 -4.92535 --9.41737 5.00148 -4.28272 --8.66152 5.61794 -4.03895 --8.65811 6.61591 -3.82767 --8.16763 7.27356 -3.21333 --8.49703 7.29976 -2.33935 --7.56766 7.28921 -2.07419 --7.24899 8.10509 -1.49993 --7.29901 8.82218 -0.8172299 --7.22757 9.58276 -0.2351349 --7.75972 10.2704 0.3407071 --8.39822 9.8774 1.02347 --7.77825 9.43214 1.67385 --7.63851 8.55739 1.2645 --8.55409 8.40194 1.49906 --9.54712 8.29805 1.27062 --9.48876 8.30276 0.2935551 --9.54763 7.32849 0.1585261 --9.15259 6.72385 -0.5299689 --9.12374 5.68915 -0.5333089 --8.09509 5.87984 -0.6329369 --7.16409 6.14663 -0.8649879 --7.14394 5.9342 0.1448351 --7.30989 5.50204 0.9595921 --7.30882 5.40363 1.96032 --7.83346 4.75494 1.41691 --8.31249 4.63033 2.26168 --8.70018 5.45677 1.88069 --9.39198 4.82683 1.5159 --10.2497 4.40521 1.48668 --10.2421 3.60649 0.9856751 --10.1543 3.35928 1.8981 --10.9459 2.79278 1.76277 --11.7209 2.84382 1.17626 --11.3249 3.23014 0.2801721 --11.3316 3.8874 -0.4748329 --10.6441 4.18692 0.1500721 --11.43 4.27712 0.8062941 --12.0001 4.59456 -0.03282558 --12.4536 4.36807 -0.8914329 --12.9656 3.52097 -1.2395 --13.6665 3.77073 -1.95519 --14.4875 4.00539 -2.39507 --14.4788 3.12328 -2.81467 --14.3877 3.63809 -3.71945 --15.1304 4.19263 -4.03044 --15.682 5.05209 -4.08885 --16.3302 4.40658 -4.46787 --16.4883 5.17977 -5.12836 --17.3295 5.18545 -5.77468 --17.8902 4.72852 -6.43217 --17.4978 3.78816 -6.54906 --17.5214 4.3233 -7.38828 --18.3023 3.76164 -7.73416 --18.8648 3.01798 -8.16287 --19.1935 2.13466 -8.25581 --19.0216 2.45282 -9.17873 --18.3109 1.78565 -9.29458 --17.5879 1.07993 -9.50118 --17.1957 0.4337719 -10.1499 --17.4094 -0.2813301 -9.49481 --17.12 0.1725629 -8.69921 --17.8142 -0.5341421 -8.44098 --16.948 -0.7491441 -8.08392 --16.726 -1.59539 -8.54765 --16.3894 -2.43117 -8.11806 --16.4664 -2.68833 -9.07415 --17.161 -3.37969 -9.37019 --17.2573 -3.63693 -10.2407 --17.5699 -4.48494 -10.7465 --18.0462 -5.24585 -10.2972 --17.046 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-19.5212 --17.349 -10.9621 -19.0757 --17.1728 -10.5634 -18.2374 --16.6719 -11.1398 -17.6331 --15.8123 -11.2429 -17.1 --15.7415 -10.9853 -16.1459 --15.484 -11.6851 -15.438 --14.8397 -11.2007 -14.8804 --14.5464 -12.1573 -14.7748 --14.0417 -12.7586 -14.1692 --14.8255 -13.3139 -13.8861 --15.0649 -13.0726 -12.9215 --14.855 -12.0544 -13.0681 --15.4749 -11.8212 -13.777 --16.0516 -11.4088 -14.4742 --15.7481 -10.627 -13.913 --15.5705 -9.68453 -14.126 --16.1726 -8.89964 -14.4031 --16.2877 -9.02743 -13.4751 --17.1869 -9.52963 -13.2164 --17.9365 -10.1629 -12.9775 --18.4047 -9.6677 -13.7014 --18.9411 -9.50943 -12.9037 --19.519 -9.88829 -12.166 --19.7399 -10.7148 -12.7402 --18.7289 -11.0874 -12.7754 --18.6871 -11.3638 -13.72 --19.3376 -12.1078 -13.5416 --19.273 -12.7159 -12.8039 --19.3146 -13.4692 -12.1574 --19.6442 -14.2849 -12.7201 --19.1709 -13.6961 -13.4347 --19.4704 -13.5126 -14.3045 --18.7866 -12.7799 -14.2901 --18.9128 -12.538 -15.2347 --19.7194 -11.9218 -15.5499 --19.9831 -11.4333 -14.6918 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--20.6276 -9.68963 -6.88797 --21.5595 -9.44883 -6.98547 --22.321 -9.46369 -6.37868 --22.0547 -9.14463 -5.43934 --21.3056 -8.4327 -5.28123 --21.2383 -7.67902 -4.65624 --22.2536 -7.81655 -4.78297 --22.6313 -7.02882 -5.30861 --23.5355 -6.67441 -5.47654 --23.0509 -6.39894 -6.3581 --22.3575 -6.95432 -6.78931 --23.1048 -6.82569 -7.40569 --23.2714 -6.84595 -8.35925 --22.4942 -7.42973 -8.40523 --22.3994 -8.44993 -8.43815 --21.4312 -8.85421 -8.50906 --20.614 -8.47026 -8.87779 --20.5102 -8.30614 -7.90502 --20.737 -7.40812 -8.28047 --20.6615 -7.2783 -9.26135 --21.1854 -7.4988 -10.0818 --22.1749 -7.44367 -10.1385 --23.1307 -7.16925 -10.4427 --23.3337 -8.15553 -10.3792 --23.3214 -9.06716 -10.0132 --22.9874 -9.00068 -9.09937 --23.6518 -8.46115 -8.56621 --24.6083 -8.33062 -8.71314 --24.5775 -7.91479 -9.68922 --25.5722 -7.97489 -9.72691 --25.2321 -8.79316 -10.1483 --25.3648 -8.14991 -10.93 --25.5658 -7.31133 -11.4628 --25.5347 -6.48646 -10.8568 --26.3106 -7.05684 -10.5244 --27.1367 -6.95092 -10.9095 --28.1496 -6.81726 -10.6646 --28.0746 -6.81552 -11.6432 --28.9204 -6.85949 -12.2347 --29.5158 -7.2523 -12.8443 --28.9312 -7.97094 -13.0851 --28.1701 -8.52727 -13.4394 --28.5058 -8.79837 -14.3177 --27.8614 -9.45037 -14.5719 --27.3165 -8.70347 -14.7457 --26.4687 -9.19666 -14.9029 --25.7113 -9.8013 -14.9567 --25.0643 -10.0408 -15.6758 --25.9843 -10.3556 -16.0932 --26.5471 -11.0352 -15.6051 --27.021 -11.9086 -15.5411 --26.4241 -11.7843 -14.7318 --26.3814 -12.5812 -15.1366 --26.3795 -12.964 -15.9997 --27.2844 -13.4095 -15.7998 --26.9271 -14.3325 -15.7698 --26.8113 -15.2286 -15.3016 --27.2849 -16.0883 -15.543 --28.2021 -16.4883 -15.6375 --28.9118 -15.8527 -15.9496 --29.4905 -15.2836 -15.3033 --30.1107 -15.2602 -14.5336 --29.4673 -15.4286 -13.7832 --30.1651 -16.0709 -13.5739 --30.3851 -16.3978 -12.6314 --31.1881 -15.853 -12.8245 --30.7387 -15.434 -12.0495 --30.337 -15.4006 -11.1233 --29.3268 -15.5851 -11.1554 --28.7961 -15.1826 -11.9621 --29.2135 -14.4098 -12.5822 --28.7026 -14.049 -11.7903 --29.4718 -13.48 -12.1127 --30.3263 -14.0433 -12.2379 --31.0087 -13.3105 -12.562 --31.6191 -13.3637 -11.8237 --31.2445 -12.8141 -11.0915 --31.5801 -11.8785 -11.3345 --30.854 -11.3279 -11.0837 --29.9775 -10.9221 -11.2704 --29.6001 -10.0102 -11.1846 --30.2067 -9.21227 -11.0269 --29.6461 -8.63992 -11.5282 --29.6166 -7.73654 -11.0927 --29.7743 -6.80952 -10.7688 --30.6488 -6.25998 -10.778 --30.0154 -5.45339 -10.6363 --29.3968 -5.19754 -9.86278 --29.0682 -5.79428 -10.6034 --28.5322 -4.99089 -11.0523 --28.0498 -5.41028 -11.9037 --28.1254 -4.4165 -11.9805 --27.5696 -4.33426 -11.134 --26.6569 -4.53009 -10.6749 --26.7596 -3.51603 -10.5138 --26.5177 -2.56203 -10.3385 --26.2748 -2.24011 -9.46086 --26.7587 -2.48875 -8.58775 --26.8949 -1.6167 -8.91524 --27.1001 -0.8727731 -8.26105 --28.1074 -0.9495181 -8.52323 --28.2406 -1.86336 -8.14695 --29.1279 -1.81261 -7.73355 --30.0412 -1.87763 -7.39229 --30.0373 -1.7388 -6.4421 --30.3653 -1.61133 -5.57153 --30.0071 -1.9172 -4.68311 --29.0639 -1.58439 -4.84869 --29.1542 -0.6287571 -5.20699 --29.2945 -1.31735 -5.92125 --28.6951 -0.5709951 -6.29527 --27.7625 -0.6045741 -5.95797 --27.413 -1.32677 -5.32575 --27.3992 -2.23503 -5.52083 --28.2173 -2.67215 -4.96722 --28.1936 -2.80461 -3.98196 --28.1394 -2.86364 -2.98111 --28.998 -2.21684 -3.113 --28.9801 -1.242 -3.07789 --29.2173 -0.3706141 -3.23703 --29.8633 0.3819099 -3.15063 --29.9937 1.08532 -3.89204 --30.9831 0.8294419 -4.2029 --31.265 1.46323 -3.45368 --30.7796 1.99087 -2.73087 --31.2593 2.55891 -3.41221 --31.4322 2.98219 -4.3087 --30.7454 2.85519 -4.96846 --30.6785 1.85998 -5.16275 --30.9227 1.4169 -6.02006 --31.6726 1.76526 -6.55666 --31.2014 1.66531 -7.40743 --30.4989 2.27539 -7.55355 --30.0193 2.82024 -6.87711 --30.4914 2.96861 -6.00159 --30.0943 3.84834 -5.80823 --30.6935 4.0374 -6.61104 --30.7213 4.58755 -7.46554 --31.5334 5.04326 -7.2008 --31.1986 5.99822 -6.85385 --30.3724 6.58032 -7.15795 --29.3241 6.71562 -7.03353 --29.408 5.85247 -6.44407 --30.3863 5.90785 -6.15416 --30.6005 5.27053 -5.28232 --29.6812 5.30733 -4.97177 --29.0914 4.54776 -5.4126 --29.0042 4.16937 -6.32179 --28.1731 3.87765 -5.90747 --27.7317 4.31836 -6.68478 --27.1357 3.83249 -6.05319 --27.1404 4.576 -5.42171 --26.9549 5.35894 -4.83619 --27.1806 5.66493 -3.87852 --27.6136 6.5081 -4.13241 --28.0098 7.12844 -3.52965 --28.9461 6.82156 -3.27433 --29.8856 6.99889 -3.12897 --30.1669 6.13522 -3.59491 --29.5307 5.33017 -3.27734 --29.6611 5.03957 -2.37958 --29.6776 4.34286 -1.72301 --30.4161 4.74929 -1.17822 --30.2437 4.5608 -0.2020719 --30.4996 3.67256 0.2289931 --31.4015 3.32453 -0.1085739 --30.9705 2.40719 -0.2701209 --31.0933 1.89655 0.5632351 --30.9248 2.7794 0.9543811 --30.2854 3.33134 1.45602 --31.2458 3.30808 1.80708 --31.7923 4.19225 1.65734 --31.6637 3.99849 2.6438 --32.4203 4.55891 2.36126 --33.0296 5.21834 2.84718 --33.7203 5.31557 2.09953 --34.082 6.23692 2.01545 --34.0994 6.96242 2.64027 --34.4457 7.61008 1.90678 --34.7105 8.57714 1.82871 --34.0877 8.57656 2.65179 --33.1361 8.84915 2.76592 --32.6935 9.81024 2.84905 --32.0533 9.89021 2.10025 --31.2653 10.2474 1.46962 --30.4456 10.7164 1.50993 --30.2051 11.1495 0.6525131 --29.3704 11.5622 0.3392291 --29.0961 10.8239 1.00084 --28.3957 11.1394 1.64397 --28.0562 10.3644 1.16143 --28.3535 9.57279 0.7101611 --28.0068 9.21822 -0.07460388 --27.4338 10.0198 -0.1065269 --26.5419 9.91777 -0.5325629 --25.691 9.62774 -0.9747849 --26.2127 8.83648 -0.7282919 --25.4684 8.13927 -0.9196469 --26.0544 7.41042 -0.5711419 --26.827 7.32799 -1.18345 --27.3038 8.16727 -0.9387929 --27.8678 7.84512 -1.68295 --27.1304 7.59791 -2.31056 --27.2293 6.70011 -1.90829 --26.8836 6.26997 -1.16938 --27.3018 6.18946 -0.2832759 --28.037 5.51473 -0.5245249 --28.6713 5.05802 0.01936942 --28.0733 4.30539 -0.1666699 --27.1442 4.61702 -0.3198909 --26.636 3.80858 -0.6461129 --25.8913 4.17893 -1.24135 --25.0973 3.59859 -1.56521 --24.1104 3.5199 -1.7993 --23.2448 3.36908 -1.21603 --22.8379 4.22902 -0.9817719 --22.6878 3.69788 -0.1510819 --22.8014 2.73863 -0.4565029 --22.1681 2.19973 -1.03789 --21.6676 1.98279 -1.87826 --20.9072 2.27907 -2.36655 --20.1649 1.88298 -1.77811 --19.8448 2.704 -1.19085 --19.7198 2.22191 -0.2348379 --19.796 1.22464 -0.2212119 --20.2013 0.6173169 -0.8109259 --20.6323 -0.1289691 -1.30149 --21.0184 -0.4701381 -2.13347 --21.9924 -0.8434491 -2.1511 --22.1048 -0.2135791 -2.91264 --22.1701 -1.21145 -3.15308 --21.7026 -2.02938 -2.82892 --21.3088 -1.56701 -3.57607 --21.0296 -2.52795 -3.42786 --20.2286 -2.21479 -2.95583 --19.556 -2.37035 -2.22653 --19.0579 -3.23614 -2.21581 --19.0841 -4.16074 -1.71935 --19.9574 -4.28446 -2.17821 --20.3215 -4.22641 -1.26593 --21.1023 -3.69402 -0.8745999 --21.8834 -3.45944 -0.3635359 --22.5017 -3.22909 0.3661381 --22.4834 -4.09257 0.8167011 --21.5981 -4.01555 0.4854791 --20.9798 -3.4286 1.06973 --20.9027 -3.77549 1.94949 --20.3769 -3.58769 2.72147 --20.1407 -3.17675 3.57266 --21.1653 -3.16098 3.57952 --20.9782 -2.27462 3.1002 --20.3876 -2.62354 2.36148 --19.9176 -2.36989 1.4723 --20.1849 -1.55414 0.9620751 --19.302 -1.78172 0.5458511 --18.925 -1.26163 -0.1415559 --18.9466 -1.24642 -1.08482 --19.0094 -0.2684201 -0.8252439 --19.1629 0.6642769 -1.21335 --18.2093 0.5788819 -1.6319 --17.3051 0.2144849 -1.50494 --17.2411 -0.7821791 -1.29343 --16.7012 -1.1842 -2.05998 --17.5821 -1.80669 -1.90968 --18.4715 -1.3398 -2.19486 --17.7284 -0.9058841 -2.68097 --17.6384 -0.2451301 -3.46826 --16.7318 -0.6941181 -3.14707 --16.4766 0.2915919 -3.27827 --15.7853 0.6780629 -3.82778 --15.8603 1.50818 -3.23086 --15.7459 2.07613 -4.00552 --15.2129 2.88055 -4.0293 --16.0441 3.42008 -3.83803 --16.772 3.26847 -3.2713 --17.0481 3.3034 -2.42299 --17.0217 4.29937 -2.69255 --17.16 5.08265 -3.21892 --16.9064 6.04569 -3.04884 --17.1141 6.52947 -2.23896 --17.9371 6.11381 -2.4441 --18.5396 6.10409 -1.67245 --18.7904 5.13153 -1.43602 --19.742 4.70114 -1.26851 --20.8105 4.81562 -1.37206 --20.279 5.0724 -0.5808339 --20.5637 6.05837 -0.7662359 --21.3611 5.42848 -0.5774549 --21.8805 6.24901 -0.2935159 --21.5627 6.91469 -0.8801249 --21.5593 7.85506 -1.19665 --20.6389 7.51594 -1.36899 --20.6276 8.18319 -2.11801 --19.6517 7.99789 -2.04951 --19.0489 8.05402 -1.33813 --19.2651 8.92334 -0.8753659 --18.5154 8.54232 -0.3257789 --17.6089 8.69884 0.03967842 --17.1403 9.08983 -0.7550079 --16.9603 10.056 -0.5056299 --17.9172 9.68384 -0.5207209 --18.6496 9.94074 -1.12208 --18.4394 10.9176 -0.8580399 --19.0533 10.9664 -1.68637 --19.8101 11.004 -2.38598 --20.7845 10.8062 -2.26362 --21.1219 11.3299 -1.47701 --20.9482 11.3215 -0.4693609 --20.71 10.4062 -0.1801799 --21.0843 10.8111 0.6727461 --21.2236 11.8224 0.7412651 --21.1444 12.7528 1.06079 --20.4231 12.792 1.73867 --20.1444 11.7771 1.78825 --19.2816 11.2987 1.84473 --18.534 11.8831 1.86232 --18.3155 12.4794 1.07325 --18.0288 11.9086 0.2957631 --17.2602 12.0692 -0.3634309 --16.6704 11.4872 -0.9307299 --15.8787 11.5024 -0.3678059 --15.716 11.9939 -1.22029 --16.5647 12.2562 -1.61285 --17.4659 12.5964 -1.28113 --17.1926 13.4919 -1.53298 --18.1052 13.6124 -1.11044 --18.1941 14.6358 -1.13917 --18.2533 15.5634 -1.53841 --18.0922 16.0379 -2.43636 --17.2652 15.9983 -1.85595 --17.0449 16.2069 -0.9480219 --16.7956 15.3813 -0.3285369 --16.9527 15.5094 0.6097181 --17.8223 15.4493 0.1317881 --17.4999 16.3532 0.04342042 --17.6824 17.3436 0.2827471 --16.7608 17.234 0.01388132 --16.0495 16.9437 0.6636041 --15.682 16.9122 1.58698 --16.3201 16.2658 1.97051 --15.4319 16.0201 2.37906 --14.4113 15.856 2.2497 --14.8501 14.9799 1.88701 --14.82 14.3542 1.10958 --15.8331 14.2965 1.22881 --16.2445 14.6604 0.3874261 --15.7014 14.0032 -0.1797499 --15.9365 14.4009 -1.06157 --15.3602 15.0854 -1.49592 --15.1333 14.4738 -2.23859 --15.5205 13.5288 -2.42807 --14.6305 13.1686 -2.75663 --13.9132 13.7144 -2.3277 --13.6816 13.8455 -1.37311 --14.4415 14.2573 -0.8110849 --14.3554 13.5372 -0.1144269 --13.7907 14.1178 0.4429241 --12.7852 14.5064 0.5747421 --12.1441 13.7682 0.3527431 --11.688 14.3426 0.9270441 --10.7748 13.8259 1.12115 --10.5129 13.1552 0.4652031 --9.58483 13.3521 0.6175021 --9.22793 12.95 -0.1874239 --9.7248 12.5731 -0.8963849 --10.2519 13.4463 -1.19285 --10.0482 14.4197 -1.05956 --9.67124 15.204 -1.48424 --8.81303 15.3445 -0.9836239 --8.47364 14.3015 -1.05084 --7.9609 13.7315 -0.4515009 --8.26246 13.3183 -1.25289 --8.69615 12.4512 -1.26109 --9.17819 11.8925 -1.87343 --8.83367 12.6726 -2.30815 --8.9503 11.911 -2.96 --8.6432 11.1689 -2.48141 --8.12989 10.6492 -3.11618 --7.94359 11.6142 -2.99665 --7.97105 12.3899 -3.58071 --6.9739 12.3943 -3.4197 --7.26801 13.2369 -3.23288 --6.97999 13.8113 -4.02231 --6.92008 14.6376 -4.63393 --7.53537 14.9196 -5.27154 --7.96711 14.778 -6.17542 --7.5502 14.2287 -6.80799 --7.33518 13.4245 -7.32246 --7.72637 12.4931 -7.47226 --7.55834 11.5023 -7.51813 --6.70259 11.6085 -7.13863 --6.43262 11.2629 -7.99468 --5.54268 11.481 -7.84943 --4.63687 11.0848 -7.74788 --5.08443 11.2419 -6.86425 --5.66808 10.9941 -6.13455 --6.08059 10.1061 -5.85343 --6.97294 10.5134 -6.19523 --7.94161 10.6136 -6.33629 --8.15188 10.3585 -5.36927 --8.0922 11.3303 -5.52918 --8.99209 11.5979 -5.87808 --9.92692 11.4512 -5.55554 --10.0826 10.6945 -4.95855 --10.7765 11.4011 -4.90368 --11.0336 11.9935 -4.16836 --10.5407 12.0206 -3.33543 --10.6531 12.8807 -2.8566 --11.5429 13.1202 -2.39561 --10.9235 12.5665 -1.85422 --10.5163 11.7391 -1.40956 --9.90543 11.6102 -0.6683979 --10.4072 11.2504 0.1456631 --9.52574 11.5282 0.5662861 --8.64568 11.8081 1.00293 --7.88446 11.1769 1.1497 --8.08232 11.3108 0.1626221 --7.18421 11.8266 0.2426351 --7.24949 11.9894 -0.7513159 --6.23237 11.9241 -0.8250039 --6.07268 12.3117 0.1014301 --6.04794 12.3869 1.09335 --5.96504 12.096 2.09355 --5.07852 11.6742 2.45208 --4.28603 11.9515 1.80456 --3.70267 12.4549 2.32543 --2.9301 12.3577 2.87326 --3.44473 13.1004 3.40741 --3.3138 12.1803 3.79436 --2.49269 12.6558 4.13073 --2.41089 13.5245 3.73553 --2.11934 13.8182 2.85582 --2.52019 13.2114 2.11124 --3.41986 13.4062 1.87485 --3.06329 13.1585 0.8697611 --3.9995 13.127 0.9693941 --4.01159 12.9922 -0.01687538 --4.22385 12.125 -0.4425529 --4.97685 11.5549 -0.1999029 --5.58967 10.8626 0.07890422 --6.32567 10.1799 0.3687851 --5.62422 9.84683 0.9763101 --4.81629 9.39697 0.9220071 --4.34857 8.75712 1.45231 --4.49018 8.25065 2.30054 --5.17739 7.53342 2.19485 --5.09667 6.56227 2.37434 --4.43315 5.95 2.87397 --3.66142 5.39437 2.5951 --3.35113 6.23413 3.18002 --3.78233 6.9097 2.63368 --3.16112 7.67651 2.33602 --3.17266 7.12838 1.49074 --2.25199 6.82092 1.68701 --1.63599 7.4975 2.0485 --1.14057 8.06816 2.66717 --0.943707 8.9445 3.19157 --0.523393 9.35895 3.95422 -0.138476 9.32388 3.25424 --0.05106053 10.2376 3.15861 --0.467388 10.297 2.28472 --1.42604 9.9836 2.64822 --1.39225 9.2125 2.03716 --1.23256 9.89802 1.34827 --0.630075 9.0384 1.38951 --0.197621 9.19934 0.5481991 -0.500995 9.9097 0.3311831 --0.397804 10.3138 0.5555881 --0.675505 9.67825 -0.1702709 --0.16712 9.78222 -1.01045 --0.998259 10.3881 -1.11482 --0.920501 9.51418 -1.60061 --1.94264 9.80166 -1.74254 --1.53469 10.3641 -2.44212 --0.638988 10.7543 -2.23828 -0.201844 10.516 -1.68564 -0.920025 10.2319 -2.38864 -0.455667 10.9991 -2.72112 -0.713161 11.6499 -2.10046 -0.20238 11.9739 -1.28766 -0.104399 12.4805 -2.11503 --0.966686 12.3141 -2.17912 --1.30656 12.0716 -1.26156 --2.21253 11.7856 -1.00077 --2.9335 11.6857 -0.3863279 --3.42189 10.8942 0.01735252 --3.58319 10.5459 0.9069221 --3.7044 9.81174 1.57709 --3.77973 9.82443 2.53497 --2.851 10.0689 2.76759 --3.45555 10.2612 3.58823 --3.80881 10.677 4.36824 --4.72178 10.941 4.78482 --5.47869 11.5377 4.47239 --6.27348 10.9534 4.1462 --6.48655 11.9178 3.99542 --6.68245 11.3893 4.86824 --6.87899 10.4046 5.04178 --5.95811 10.1154 5.02666 --5.40197 9.78294 4.21071 --6.23872 9.27706 4.1427 --6.47454 8.90191 5.08216 --7.33146 9.46059 4.90457 --8.01468 9.64651 4.15873 --8.71902 9.77885 3.50136 --8.55013 10.6763 2.98853 --9.22218 10.0502 2.72389 --9.76576 10.0101 3.54905 --9.97286 9.81187 4.45313 --10.0048 8.82189 4.53382 --9.57051 8.84071 5.37917 --10.1784 8.84496 6.16289 --10.9031 8.34496 5.79803 --10.6291 7.73698 4.9934 --11.1001 8.62124 4.84391 --11.3462 9.59761 4.85225 --12.3006 9.4094 4.76371 --12.368 10.3994 4.47912 --12.9045 11.0341 5.04143 --13.8185 10.9916 4.74271 --14.3137 11.8216 4.57588 --13.684 12.3941 5.18215 --12.8348 12.7914 5.1748 --12.9865 13.0324 4.18706 --12.0703 13.0901 3.76773 --11.2235 13.4361 3.3739 --11.4317 12.8314 2.6787 --10.725 12.2958 3.06964 --9.73611 12.1754 2.92224 --9.01346 12.4598 2.34894 --8.02159 12.4875 2.18395 --8.3084 13.3929 1.79439 --9.24621 13.4545 2.06868 --9.6104 13.817 2.84323 --10.0444 14.681 2.5691 --10.9408 14.9928 2.54087 --11.5731 14.4263 3.05553 --11.9768 13.7978 2.45794 --12.4719 13.2176 1.90662 --13.3796 12.8951 1.70326 --12.6242 12.3082 1.4323 --12.1726 12.4424 0.5583481 --12.3234 11.748 -0.1147959 --12.1942 11.1321 0.6867151 --11.9975 10.255 0.3832561 --12.1673 9.48752 -0.1296799 --13.0863 9.48525 0.3646551 --13.9329 9.72229 0.8873411 --14.1335 10.2679 1.66849 --14.2663 9.93174 2.56269 --13.6847 10.5604 3.00298 --12.7353 10.6814 2.72734 --12.0841 9.79055 2.91298 --11.3355 9.1549 3.10306 --10.7172 8.46235 3.25931 --9.90185 8.15034 2.906 --8.90559 7.98822 2.96448 --7.96794 7.53812 2.77102 --7.30097 7.35341 2.03517 --7.57113 7.58127 1.05269 --6.74494 8.11031 1.31677 --6.57104 8.04585 0.3078651 --6.37077 7.04694 0.5089971 --5.86905 6.21928 0.1842841 --5.30755 6.53274 0.9329481 --4.61563 5.98095 0.4786811 --4.55691 5.57784 1.30031 --5.31523 5.45697 1.92796 --5.09862 4.56844 1.45552 --6.0706 4.85085 1.45983 --6.24581 4.26475 2.12015 --7.14755 4.03691 2.60903 --7.1344 3.34806 3.36118 --6.56381 2.53526 3.52535 --6.21593 2.84172 4.4143 --7.18956 3.08622 4.39527 --6.88186 2.7388 5.30143 --7.73512 2.74521 5.7571 --7.81345 2.09734 6.42784 --7.86885 2.61475 7.29455 --7.21275 3.03907 6.75808 --8.02079 3.65558 6.48527 --8.32819 4.38637 7.05048 --7.75026 5.17371 7.37131 --8.53449 5.56414 6.86893 --9.0705 6.18399 6.29359 --9.18547 6.43868 5.37004 --10.1309 6.48984 4.95711 --10.075 5.90596 4.10914 --10.6033 5.77477 3.25684 --11.4915 5.55095 2.86298 --11.4826 6.45165 2.88619 --12.2541 6.34856 2.26058 --12.2754 7.03374 1.60909 --13.2132 7.28498 1.75081 --13.3072 6.29687 1.88416 --14.0779 6.51246 1.24737 --14.5756 5.70484 1.49237 --15.3501 6.2173 1.3197 --14.995 5.94206 0.4915031 --14.9704 4.97506 0.2475571 --14.8867 4.56571 1.12685 --14.2057 3.94815 1.39534 --13.5976 4.61955 1.78343 --13.2819 5.16665 2.51034 --14.2472 5.23537 2.79707 --14.5276 5.70771 3.56346 --13.9732 6.28778 2.90681 --13.0992 6.37031 3.40807 --13.0369 7.09092 4.03209 --13.9625 7.06634 4.32548 --14.5867 7.38594 3.6435 --14.5972 8.02436 4.4101 --15.0789 7.18608 4.62539 --15.5561 6.9159 5.49025 --15.8378 7.82428 5.45924 --16.6706 8.33384 5.64102 --17.2497 8.3269 6.36882 --17.1027 7.29181 6.47553 --17.7013 6.74951 5.9415 --18.2728 5.92549 6.08992 --19.2061 5.69527 5.75225 --19.6374 6.25774 5.06496 --20.5171 5.82204 5.06144 --20.8216 4.94617 5.40425 --20.5654 3.93048 5.26953 --20.0435 3.55313 4.5116 --19.3611 3.88696 3.78356 --20.2026 3.96436 3.1476 --20.2079 4.27207 2.14607 --19.1955 4.02096 2.10907 --19.7393 3.77259 1.3072 --20.7043 3.54772 1.53513 --21.217 4.03306 2.22869 --22.1289 4.3414 2.40394 --21.9778 4.90727 1.56706 --22.188 5.94708 1.6234 --21.5108 5.90785 0.9634941 --21.4206 6.92175 0.7647941 --21.8534 7.82194 0.6919021 --21.4815 8.44541 1.34703 --22.1249 9.13216 1.70433 --22.7184 8.39449 1.3292 --23.5615 8.67741 1.67106 --23.3613 8.92225 0.7785541 --23.4343 9.47534 0.00611501 --24.1533 10.0249 -0.4309919 --24.6745 9.84649 -1.23417 --24.0765 10.5448 -1.45637 --24.4249 11.1656 -2.01152 --25.2414 10.9792 -1.40261 --25.264 10.9464 -2.40865 --25.9243 11.0546 -3.19418 --25.9954 12.0134 -3.6847 --25.7067 11.7566 -4.58168 --25.1907 12.5228 -4.92813 --25.7522 12.8548 -5.57639 --26.0894 13.7857 -5.23268 --26.5051 14.687 -5.24813 --27.1509 14.7527 -4.50099 --27.7902 14.0271 -4.71781 --28.4303 13.3382 -4.33287 --28.0604 12.425 -4.41673 --28.4449 11.5527 -4.20893 --29.0154 10.7519 -4.1762 --29.7423 10.3848 -3.62626 --29.0771 9.75529 -3.25114 --28.4636 9.27589 -3.7982 --28.4591 9.67989 -4.72995 --27.4414 9.93293 -4.63921 --26.7807 9.54115 -3.95225 --27.0007 10.2308 -3.35417 --26.376 9.9653 -2.60018 --25.4792 9.49245 -2.891 --25.7081 8.57828 -2.63242 --25.4127 7.63445 -2.56097 --24.9193 6.77252 -2.79835 --25.4321 6.87424 -3.62368 --24.9536 6.91598 -4.53667 --25.0949 7.85999 -4.18235 --24.2061 8.35185 -4.33653 --24.0745 8.13365 -3.37724 --23.7429 9.05495 -3.05611 --23.1248 9.58027 -2.4885 --23.0958 9.76121 -3.53426 --23.8494 10.2686 -3.91943 --24.7529 10.0975 -4.39213 --24.8167 9.38584 -5.07081 --24.698 9.24554 -6.08325 --23.6644 9.51425 -5.94048 --23.0072 10.2645 -6.1597 --23.2065 10.8913 -5.3995 --22.9179 11.8494 -5.22899 --22.3579 12.1402 -4.40142 --21.4823 11.9736 -4.64223 --21.6031 11.268 -3.95098 --22.1912 11.307 -3.09905 --21.5912 11.8038 -2.47285 --20.8983 12.4775 -2.24333 --20.7455 13.487 -2.37434 --20.4978 13.1116 -1.3607 --19.4836 13.0475 -1.3608 --20.0161 12.7365 -0.5693919 --20.6945 13.2766 0.1004561 --19.9245 13.9454 0.2604961 --19.7888 14.8249 0.6497151 --20.4989 15.3962 1.09294 --20.0252 15.9409 0.4255741 --20.2931 16.2695 -0.4628899 --20.5303 17.1873 -0.3129499 --21.2132 17.3517 -0.9993989 --21.635 17.9579 -1.60284 --22.345 17.2457 -1.3793 --22.4363 17.5096 -2.34842 --22.9029 18.0194 -3.03752 --22.9782 18.6477 -2.34791 --23.9264 18.5152 -2.34204 --24.8799 18.1686 -2.28032 --25.1159 18.438 -1.36889 --25.6816 17.6265 -1.35756 --26.686 17.5441 -1.22327 --27.6022 17.3711 -1.52778 --28.2623 16.8536 -1.01294 --28.8707 17.6311 -1.08455 --29.0186 17.534 -2.06428 --28.7005 17.1163 -2.93395 --28.341 18.0369 -2.89251 --27.5369 18.6453 -3.01391 --26.7437 19.1256 -3.33699 --27.0187 20.0332 -3.47797 --26.7939 20.9147 -3.97372 --26.0383 20.5862 -4.57897 --26.8681 19.9342 -4.52514 --27.51 20.4963 -5.08118 --27.4115 21.4944 -4.88639 --27.7067 21.5405 -5.86996 --26.8684 21.4281 -6.42509 --26.7811 22.3653 -6.87811 --26.2189 22.7569 -6.2405 --25.3222 22.2456 -6.40021 --25.515 21.9115 -5.45219 --25.9744 21.1455 -5.87659 --26.3903 20.289 -5.39732 --27.0644 19.5572 -5.69625 --27.2876 20.3711 -6.25585 --27.7232 19.5245 -6.62455 --27.7964 18.5628 -6.37271 --28.3471 17.6687 -6.37751 --29.303 17.357 -6.44679 --30.1309 16.9536 -6.76217 --30.1254 17.9 -6.42401 --30.7841 17.9221 -7.20002 --29.9551 17.6989 -7.75358 --29.7982 17.8458 -8.741 --29.5214 18.8017 -9.10434 --29.4123 19.7589 -8.8559 --28.8884 20.1688 -8.06704 --28.736 19.3068 -7.59176 --27.9653 19.0667 -8.15494 --27.3462 18.3032 -8.3921 --27.8302 17.4797 -8.01376 --26.9467 17.3914 -7.60317 --26.2098 16.9931 -8.22539 --26.6651 16.121 -8.0663 --26.7417 15.4237 -7.38068 --26.722 14.55 -6.91892 --27.7368 14.6145 -7.08392 --27.6104 14.1286 -7.8877 --28.1844 14.396 -8.62136 --27.3314 13.9342 -8.99711 --27.5018 14.8597 -9.38141 --28.3075 15.4985 -9.42071 --28.0202 16.4543 -9.64596 --28.023 17.3171 -10.0645 --27.3961 17.3127 -10.8207 --26.8957 16.5055 -10.3832 --26.5178 15.6131 -10.1191 --25.6128 15.376 -10.296 --25.821 15.4928 -11.2368 --25.8867 15.3031 -12.2493 --26.4143 14.5556 -12.7675 --27.1197 13.8768 -12.4997 --26.8881 13.941 -11.5509 --27.6134 14.571 -11.3278 --27.5728 15.5615 -11.3652 --28.1417 15.4807 -12.1459 --27.2196 15.3352 -12.4232 --27.166 16.1074 -13.0977 --27.0001 15.6534 -13.9297 --26.0174 15.5751 -13.7829 --25.4125 16.0702 -13.1154 --24.4883 16.3813 -12.8174 --24.979 16.9082 -13.4551 --25.1786 17.3334 -12.5648 --24.5872 18.1127 -12.3256 --24.7345 17.5935 -11.4842 --25.1916 18.3315 -10.9061 --24.2546 18.1091 -10.6206 --23.9746 17.166 -10.1873 --23.5969 16.2928 -10.4534 --23.2238 15.6065 -9.86313 --23.9213 15.1287 -9.38353 --23.5008 15.4741 -8.52616 --24.0574 16.047 -7.88749 --24.5925 15.2674 -7.78446 --24.467 14.2615 -7.53027 --23.6026 13.9358 -7.11613 --23.9574 13.0749 -7.59301 --23.0137 13.2333 -7.47244 --22.5732 12.6268 -8.17045 --21.908 12.4193 -7.50595 --21.9517 13.3393 -7.13227 --21.0207 13.0488 -7.33482 --21.0543 13.6763 -6.55256 --21.3229 14.1302 -5.70845 --21.2057 15.0624 -5.64534 --20.5999 14.8946 -4.87888 --19.8768 14.3607 -5.32014 --19.4179 14.9342 -6.00833 --18.9145 14.9028 -6.83603 --17.8739 14.9603 -6.99184 --17.0261 14.6461 -7.38891 --16.3469 14.168 -6.74876 --16.8644 13.9676 -5.93651 --17.7358 14.5059 -6.02316 --17.241 15.2846 -5.66113 --17.8274 15.4273 -4.91201 --17.2299 16.1751 -4.79841 --16.5514 16.8753 -5.12565 --15.6381 16.7989 -5.55577 --15.2454 17.646 -5.95612 --15.7655 18.472 -5.62926 --16.0848 17.8171 -4.96095 --16.6722 18.2557 -4.21249 --15.8172 18.8644 -4.02979 --15.7053 19.2636 -3.11082 --16.4607 19.6336 -2.54308 --16.6843 19.2845 -1.61709 --17.5188 19.2527 -1.11674 --17.1611 19.6001 -0.2062059 --16.4673 20.2052 0.01248912 --16.0251 20.6163 -0.8306439 --16.7016 21.3305 -0.5482349 --16.0445 21.7821 0.01715102 --15.9532 22.8407 -0.1033119 --15.3756 23.1929 -0.8594319 --15.7502 23.4709 -1.73059 --14.9266 23.5486 -2.25361 --15.1675 23.8165 -3.14253 --15.3971 24.3701 -3.8841 --16.3762 24.4987 -3.86461 --16.9741 24.3455 -3.03916 --17.0251 23.4715 -2.47501 --17.3392 22.5895 -2.69669 --16.5629 22.1377 -3.12897 --16.5372 21.213 -3.1029 --16.3689 20.98 -4.02925 --16.7142 20.6673 -4.92059 --16.2397 19.7774 -5.27578 --16.9679 20.0878 -5.97046 --17.5778 20.8576 -5.74077 --17.8773 19.9557 -5.3316 --18.2429 20.572 -4.61467 --19.0427 20.3617 -5.08644 --19.1487 19.5967 -5.78266 --19.8825 19.5655 -5.11237 --20.4516 18.9214 -4.46369 --21.0092 18.6274 -3.707 --20.7478 19.6016 -3.81768 --21.3001 20.43 -3.74292 --21.5369 21.2207 -4.33797 --21.2397 22.0744 -3.89597 --21.3034 22.1076 -2.89636 --20.6904 21.391 -2.55568 --20.9453 21.1632 -1.68586 --21.403 20.4856 -1.13059 --20.7789 20.9561 -0.5809199 --20.0703 21.0208 0.1376621 --20.1104 21.8118 0.6710611 --20.7752 22.5307 0.7884611 --20.6672 22.9081 -0.1135699 --19.668 22.9947 -0.2081149 --19.7263 23.8208 -0.7670739 --18.8289 23.6473 -1.25644 --18.5119 22.7366 -1.20805 --18.9605 21.9497 -1.55782 --19.6015 22.6866 -1.28634 --18.9762 22.7279 -2.07258 --19.2685 23.5262 -2.60457 --18.298 23.4183 -2.70705 --17.9895 24.3855 -2.41585 --17.8728 24.577 -1.42913 --18.6013 24.9962 -1.8703 --18.0303 25.6088 -2.42637 --18.2884 26.1646 -1.66489 --18.4338 26.4762 -0.7297489 --18.7918 27.1729 -0.1346639 --19.6605 26.7341 -0.1613239 --19.3557 27.0029 0.7704401 --20.21 26.6679 1.18685 --21.15 26.7924 1.48169 --21.7172 27.1796 0.6030421 --22.1836 26.9732 -0.3066439 --22.8798 26.3874 -0.5714109 --22.7718 26.815 -1.49837 --23.026 26.4193 -2.43276 --22.6467 25.5935 -2.85048 --23.1096 25.418 -3.68799 --22.2579 25.5119 -4.32435 --21.8873 24.6409 -4.08363 --21.0859 25.0882 -4.4901 --20.6818 24.5285 -5.23986 --20.9811 23.8705 -4.53334 --21.4337 23.0242 -4.46447 --22.2123 22.4424 -4.48595 --22.8078 22.4809 -5.31991 --23.7937 22.3538 -5.47556 --23.722 23.1272 -4.85262 --23.6754 22.8204 -3.92155 --24.6307 22.6493 -4.1455 --24.4383 21.6185 -4.31251 --23.7152 21.6416 -3.68451 --23.2661 20.8856 -4.11076 --22.7141 20.4717 -4.86332 --22.4343 19.9218 -5.62493 --22.9901 19.1984 -5.9858 --23.9717 19.2426 -5.53193 --24.9155 19.2299 -5.23056 --25.0507 18.7312 -6.11858 --24.579 18.4944 -6.97285 --24.5991 18.0484 -7.83112 --23.8067 17.5434 -8.10522 --23.5594 17.1253 -8.98751 --22.5861 17.1319 -8.91695 --21.8963 17.0707 -9.6787 --21.7816 16.3642 -8.97446 --20.9871 16.1606 -8.38401 --21.1544 16.0508 -7.41429 --21.6133 16.7622 -6.8895 --22.0408 16.3322 -6.05358 --22.048 16.0566 -5.13699 --21.746 16.6427 -4.39104 --21.6479 17.3945 -4.97827 --20.7598 17.4419 -5.3567 --19.7022 17.6338 -5.4915 --19.358 16.7486 -5.20092 --19.0001 17.3722 -4.4464 --18.5239 16.9971 -3.64144 --18.3371 17.6953 -2.96645 --18.1286 18.6031 -2.54258 --17.6263 18.2391 -3.30854 --16.7564 17.992 -2.97297 --16.6435 17.1642 -3.34224 --15.7174 17.1278 -3.65505 --15.0994 17.0504 -2.98033 --14.7041 16.1081 -2.85636 --14.3438 16.1251 -3.78035 --14.1199 15.2154 -3.69995 --13.7826 15.7556 -4.51511 --13.9673 15.1114 -5.24786 --14.6043 14.9931 -5.94873 --14.2982 14.5801 -6.84063 --13.2676 14.6621 -6.79775 --12.9044 15.3863 -6.10743 --12.8412 15.7652 -7.03848 --13.8179 15.8575 -7.30687 --14.6254 15.3766 -7.49181 --14.0515 15.7506 -8.26604 --13.1913 15.2587 -7.93743 --13.0704 14.2871 -7.83145 --13.4616 13.5505 -7.36322 --14.4263 13.5978 -7.71193 --15.2117 12.9592 -7.53646 --15.2397 13.0261 -8.54244 --16.0182 13.1075 -9.2427 --16.1446 14.0665 -9.00893 --16.9791 14.482 -9.39612 --16.8226 15.5094 -9.50108 --15.8756 15.0612 -9.68899 --15.0489 15.0452 -9.02557 --15.5042 15.9341 -8.90758 --16.3871 16.5033 -8.84363 --16.003 17.2138 -8.26638 --15.6224 16.3936 -7.92268 --16.1133 16.8876 -7.26187 --15.2117 16.7569 -6.78134 --15.1319 17.7027 -7.0536 --14.6081 18.31 -7.79186 --14.4354 18.6365 -8.72435 --14.8117 19.4652 -9.13069 --14.2434 19.6458 -9.92601 --14.3219 20.6575 -9.82757 --14.0835 20.7993 -8.88724 --13.9327 21.5816 -8.16964 --14.5541 22.3568 -8.0369 --14.658 21.8784 -7.19371 --13.8476 22.4947 -7.28846 --13.1293 22.6959 -7.94246 --13.057 22.746 -8.9288 --12.5474 22.2119 -9.64743 --11.9517 21.4312 -9.92479 --11.8358 20.5409 -10.4811 --11.1943 20.6219 -9.7497 --11.0011 19.6637 -9.68605 --10.8798 19.5162 -8.71657 --9.95039 19.7176 -9.1393 --10.2293 18.7665 -8.912 --10.8756 18.312 -8.23975 --10.1583 18.5922 -7.59052 --10.8745 19.199 -7.70335 --11.6061 19.0235 -7.09627 --12.6042 18.9966 -7.07194 --13.2068 19.7329 -6.76609 --13.8319 19.9756 -6.00731 --13.0161 20.5032 -5.88355 --12.162 20.6556 -5.40298 --11.762 20.438 -4.4417 --12.5221 19.7955 -4.65782 --11.8664 18.9985 -4.80993 --12.6669 18.587 -4.27297 --12.8672 17.6193 -4.18833 --12.5956 17.1176 -5.08277 --12.203 16.6142 -5.82685 --11.8658 16.0125 -6.47415 --11.5753 15.1731 -6.92645 --11.7731 14.2235 -6.50198 --10.8166 14.0033 -6.66395 --11.0973 13.0481 -6.76632 --11.5704 12.8444 -7.62293 --12.4405 12.5718 -8.08819 --13.0043 11.7803 -8.32459 --12.2821 11.4216 -7.85587 --11.7687 10.8394 -7.25353 --12.0237 9.86803 -7.11939 --11.4147 9.07688 -7.09721 --10.7838 8.42444 -7.56457 --10.4151 9.33783 -7.81213 --10.2323 9.55048 -8.70194 --10.2827 9.72087 -9.69325 --10.1096 9.08885 -10.4169 --10.4883 8.16055 -10.8184 --11.1526 8.5869 -11.4837 --11.4697 9.437 -11.9319 --10.5088 9.46296 -12.2137 --10.3767 10.3581 -12.4279 --10.717 10.4237 -11.4621 --9.92347 9.8409 -11.3087 --9.55691 10.5271 -10.6603 --9.10839 10.4323 -11.559 --9.51822 11.2099 -12.0698 --9.14634 12.0132 -12.5399 --9.54934 12.9027 -12.539 --9.66126 13.6804 -11.8361 --10.0432 13.9192 -10.9677 --9.175 14.2558 -10.7876 --8.59333 13.7615 -11.4713 --8.20658 14.0092 -12.3009 --8.06564 14.7557 -12.9799 --7.11117 14.9362 -13.1302 --7.11484 15.1668 -14.1267 --6.97525 16.1983 -14.0874 --7.0651 16.5686 -13.1717 --6.69712 17.3523 -13.6148 --7.50508 17.6674 -14.117 --7.74932 18.1271 -14.976 --8.35414 18.2974 -14.1387 --8.25858 19.2334 -14.2412 --9.07242 19.338 -14.8047 --8.58525 19.2552 -15.6633 --8.26629 18.9956 -16.4798 --8.567 18.3031 -15.8747 --8.80339 17.4338 -15.4985 --9.75833 17.4694 -15.3841 --9.36128 18.038 -14.7831 --9.38421 17.9274 -13.7571 --10.2788 18.3979 -13.5484 --10.4713 19.1978 -14.0332 --10.7922 19.6961 -13.2183 --10.4323 20.5686 -12.7662 --9.98238 21.4728 -12.8408 --10.8427 21.9415 -12.5412 --10.7064 22.2364 -11.5734 --11.1324 22.7032 -10.7209 --11.2107 22.602 -9.79223 --10.8261 22.5659 -8.82583 --10.7865 23.448 -9.26818 --10.9828 24.2413 -8.69829 --10.7695 24.751 -9.53057 --11.1639 25.5935 -9.87693 --12.0084 25.2794 -9.45695 --12.4676 26.1394 -9.47454 --11.9253 26.9795 -9.62965 --11.524 26.9126 -8.74322 --11.8592 27.2985 -7.83905 --11.9028 26.5259 -7.26944 --12.252 27.0343 -6.54635 --11.925 26.5711 -5.6401 --12.2735 25.8123 -5.0876 --13.333 25.7755 -5.06785 --13.7338 26.607 -5.48742 --14.7046 26.7939 -5.22075 --14.3441 27.562 -5.71306 --13.6199 28.1988 -6.09958 --13.3856 28.7841 -6.96125 --14.2819 29.133 -6.5449 --14.7881 29.652 -5.83118 --15.6172 30.0653 -6.4153 --16.2761 29.4167 -6.45287 --16.6825 28.7275 -7.11752 --16.2966 29.3663 -7.89281 --16.2354 30.347 -8.08221 --16.162 31.3416 -7.96722 --16.496 32.2945 -7.83379 --17.3264 32.7154 -7.49502 --17.376 33.5557 -6.93961 --16.8113 33.4386 -6.131 --16.6423 34.0835 -5.41732 --17.1078 33.7308 -4.60787 --17.2842 33.2345 -3.73526 --17.389 32.3048 -3.30006 --17.2397 31.3122 -3.03504 --17.2413 30.3907 -2.64011 --16.5926 30.5672 -1.84714 --17.1896 29.7607 -1.8157 --18.014 29.7614 -1.14562 --18.681 29.249 -0.6840529 --18.3695 28.7979 0.06311092 --17.6367 28.4164 0.6559691 --16.908 27.8562 0.5002321 --16.2512 27.201 0.1392141 --16.6372 26.3252 -0.06420178 --16.652 25.368 0.02058682 --17.3823 24.8261 0.5051641 --17.3577 25.0698 1.51502 --16.5441 25.6434 1.39153 --17.3571 26.1716 1.52671 --17.7062 26.103 2.48346 --18.6487 25.8187 2.64534 --18.5521 26.5653 3.28568 --18.7105 27.0455 4.20171 --19.0466 27.1345 5.1465 --18.4477 26.9204 5.96335 --19.0226 26.1491 6.07822 --18.1793 25.661 5.89391 --17.7542 24.9286 5.33894 --18.1528 24.0702 4.99122 --18.3483 23.5145 5.7748 --18.8345 23.3947 4.87795 --19.5237 23.134 4.29889 --20.4269 23.453 4.74846 --20.1462 22.6607 5.24028 --19.4624 21.9384 5.24599 --19.0344 21.2359 4.61044 --20.0438 21.0211 4.55822 --20.1742 20.0749 4.17666 --20.4124 19.7532 3.18938 --20.3512 19.3684 2.24161 --21.3262 18.9831 2.05396 --21.6577 18.307 2.78903 --21.5432 17.4068 2.42242 --21.2031 16.6442 1.86931 --20.5953 16.1426 2.47472 --20.1128 15.504 3.10221 --20.3034 15.197 2.206 --21.0868 14.629 1.82692 --21.0724 13.6413 2.02561 --21.9421 13.0763 1.78881 --22.791 12.7266 1.42813 --22.5489 13.4204 0.6979761 --22.5506 14.2707 0.1187931 --22.1294 13.7172 -0.6949629 --22.9919 13.9234 -1.19015 --22.9355 13.2158 -1.9869 --22.2086 13.4632 -2.70325 --21.7641 12.721 -3.21914 --20.7798 12.7595 -3.30013 --20.0417 12.1756 -3.70404 --19.1801 12.2047 -4.16001 --19.3397 12.8714 -4.84206 --19.2116 13.3472 -3.97008 --19.5105 13.0772 -3.08555 --19.0718 13.7675 -2.67992 --18.5089 14.467 -2.08895 --17.8783 13.8531 -2.57886 --18.3345 14.5452 -3.08744 --18.7348 15.4627 -3.22581 --18.7648 15.7871 -4.15544 --19.5971 15.9225 -3.62038 --20.2367 15.5349 -2.94867 --21.0424 15.6029 -3.49934 --21.6068 14.8602 -3.78628 --22.3289 15.1333 -4.47335 --23.1823 15.2826 -4.89144 --23.6153 14.5158 -4.47327 --23.8314 14.3534 -3.56048 --23.9375 15.2556 -3.09432 --24.3321 15.1762 -2.18371 --24.3672 14.3527 -1.58666 --25.3829 14.2879 -1.74964 --25.4659 14.88 -0.8951009 --26.4019 15.0424 -1.02345 --26.9868 14.4858 -0.4004199 --26.8645 15.1911 0.2493721 --26.3235 16.1093 0.05859842 --25.8803 16.7781 0.6393861 --24.9563 16.7921 0.1940701 --25.0996 16.336 -0.6739559 --24.3119 15.9334 -1.15031 --23.8007 15.2316 -0.6280479 --23.9731 15.457 0.4097101 --24.8664 15.4716 0.8796181 --24.4259 15.0229 1.67603 --23.4921 15.1887 1.42569 --23.7305 14.4782 0.7219131 --23.3165 13.9112 1.47808 --23.0257 13.2915 2.2304 --23.7803 12.689 2.12232 --24.4119 12.0659 2.53427 --24.4182 12.6209 3.34293 --24.929 13.3691 3.80775 --25.4502 12.7318 4.36143 --25.8512 12.1795 3.5829 --25.4181 11.5205 4.12192 --25.9251 10.6986 4.04321 --25.5372 9.77124 4.11009 --26.2067 9.07982 4.1542 --25.8902 8.35485 4.69446 --25.8821 8.37883 5.70717 --25.8623 7.53283 6.09484 --25.4361 6.86883 6.53671 --24.6974 6.41979 7.02067 --23.87 6.99475 6.91026 --24.5923 7.64689 6.62208 --24.1649 8.35164 6.10246 --24.6057 9.09881 6.64412 --24.9698 8.72895 7.5009 --25.7037 8.18324 7.88089 --26.3136 7.59813 7.27027 --26.3394 7.03508 8.04692 --26.3881 6.98992 9.08835 --25.9138 6.30267 9.57715 --25.8675 6.16545 10.5967 --26.8063 6.26047 11.0099 --26.5931 6.72695 11.8751 --26.2179 6.90624 12.7936 --25.2465 7.30104 13.047 --25.3453 8.31153 13.0389 --24.4232 7.91459 13.0303 --23.5092 7.90253 13.441 --22.9538 7.01711 13.4548 --22.5872 7.50755 12.74 --22.2369 6.61735 12.8477 --22.0503 6.73493 11.8281 --21.1634 6.85252 12.1497 --20.7454 7.38964 12.8935 --21.2391 7.74877 13.665 --20.7657 8.39357 14.2468 --20.1741 9.05597 13.7239 --19.2922 8.84092 13.4098 --18.2613 8.61245 13.4545 --17.3313 8.55324 13.5982 --16.6771 8.09225 14.1734 --16.8749 7.73011 15.0722 --16.5035 8.40804 15.7052 --17.056 7.85696 16.3241 --17.6971 7.29309 15.6975 --17.7149 6.31407 16.0366 --16.7403 6.38689 15.7 --15.9321 6.98927 15.6124 --16.0061 7.2112 16.6014 --15.8823 8.17923 16.8116 --15.4259 8.92929 17.3787 --14.8292 8.17444 17.7032 --14.2908 8.94322 17.4345 --14.6731 9.68795 18.0248 --15.5522 10.0785 17.6068 --15.6188 10.6859 18.4356 --16.6778 10.5182 18.1317 --17.4791 10.0612 17.7321 --17.8909 10.0258 16.8248 --17.921 8.96961 16.7033 --18.555 8.81343 17.3734 --19.2952 8.17621 17.3342 --19.7527 8.20408 16.4947 --20.3705 7.45076 16.1219 --21.2392 7.09885 15.9159 --21.7878 6.86279 15.1013 --21.2726 6.03072 14.8494 --20.919 5.1416 14.4963 --20.5809 4.2791 14.1208 --19.6913 4.65939 13.9702 --19.9715 5.59716 13.9264 --19.9639 6.43817 13.368 --19.2771 6.75974 13.9822 --18.9022 7.18996 13.1897 --19.5178 6.95863 12.452 --19.8683 7.78218 11.9343 --19.8172 8.63613 11.4069 --20.1734 9.56271 11.4286 --19.5866 10.4284 11.5639 --18.8471 10.3077 10.854 --19.6518 10.3152 10.3084 --20.2489 11.0885 9.95757 --19.8349 11.1896 9.1057 --19.648 11.9471 8.55018 --18.784 11.6062 8.86745 --18.3999 12.4673 8.40962 --18.4576 13.2196 8.9674 --17.482 13.2973 9.19661 --17.3843 12.3167 9.09221 --17.0247 12.2152 8.23006 --16.5096 12.9649 8.39694 --16.0057 13.0896 9.24742 --15.47 13.386 8.45323 --14.5254 13.2475 8.13213 --14.5648 12.2852 7.97273 --14.248 11.3098 8.32196 --14.136 10.5755 9.05648 --13.5737 10.3379 8.28268 --13.4713 10.507 7.31698 --12.5268 11.0092 7.42202 --12.8953 11.1881 6.46385 --13.8749 11.0223 6.13864 --14.156 11.5154 6.87835 --15.087 11.7657 6.87356 --16.0105 11.4358 6.56211 --16.887 11.166 6.2063 --17.7985 11.4229 5.8213 --18.6831 11.1254 5.36312 --18.7592 12.0543 5.62443 --19.2681 12.7588 5.11956 --19.8938 11.9562 5.15318 --19.9173 12.4085 6.09814 --20.735 11.8197 6.16165 --20.9851 11.0521 5.59494 --21.605 11.6003 6.01024 --22.1693 11.3284 6.80579 --21.9585 12.1164 7.27986 --21.8408 12.9514 7.87306 --21.4309 13.6178 8.55351 --22.2791 14.1324 8.41686 --22.9403 14.095 7.61227 --23.0426 13.4 6.9402 --23.8973 13.3357 7.43953 --23.6753 13.1139 8.36916 --24.5475 13.5451 8.42096 --24.2539 14.3101 8.93708 --23.5541 14.6482 8.27878 --23.4007 15.3319 7.53493 --23.3954 15.6122 8.4527 --22.739 15.3695 9.11169 --21.8491 15.5739 8.60609 --22.0091 15.272 7.63976 --21.585 16.0737 7.29546 --20.7148 16.5114 7.05836 --19.9115 16.9825 7.38713 --19.2248 17.1676 8.00019 --18.6335 16.3387 8.01078 --19.5078 16.3171 8.63004 --19.0149 16.9145 9.22063 --18.1045 17.3256 9.20764 --17.7458 17.2574 8.23598 --17.3275 16.4184 7.80737 --17.9038 16.6816 7.02377 --16.8832 16.6372 6.79607 --16.2193 16.0582 7.018 --15.6133 15.7253 7.79258 --15.6229 15.1301 8.6298 --15.0039 14.7373 9.31337 --14.0242 14.3474 9.4133 --13.6635 13.4528 9.65456 --12.9142 14.0499 9.30707 --12.6699 14.0819 10.3109 --13.1564 14.062 11.1319 --13.45 14.0443 12.1246 --12.9146 14.81 12.5125 --12.7008 13.8253 12.7662 --12.1545 14.2783 13.5278 --11.2733 14.1245 13.2201 --10.5426 14.812 13.0884 --11.1482 15.245 13.7764 --11.0641 15.9947 14.4443 --10.4815 16.8227 14.3761 --9.98879 17.0668 13.5391 --9.05994 17.3959 13.6144 --8.19289 17.4039 13.181 --7.65756 17.2894 12.3649 --7.16487 16.5748 12.9074 --6.98068 15.603 13.1991 --7.67139 15.5444 13.8697 --8.28259 16.1781 13.3888 --8.33855 15.4953 12.7495 --8.89007 14.7235 13.0004 --9.60722 14.8262 13.6606 --8.77268 14.8758 14.1918 --8.03127 14.1437 14.0803 --7.20942 13.5155 13.8929 --6.2819 13.9041 13.8605 --6.83052 14.1727 14.6781 --5.92842 14.657 14.598 --5.77372 13.6693 14.7089 --5.75952 12.8729 14.0547 --5.58857 12.9468 13.0404 --5.10265 12.0979 12.9197 --5.88789 11.8027 12.3595 --5.92109 12.7766 12.1148 --6.57022 13.4384 12.2217 --6.97838 14.2192 11.7786 --7.95746 14.2366 11.6211 --8.626 14.7911 11.1321 --8.96517 15.0432 10.2731 --8.57396 15.5019 9.44626 --7.96744 16.0681 8.78005 --8.20721 17.0102 9.00009 --7.42603 17.6826 8.87803 --6.74053 16.9046 8.90941 --6.14497 16.2155 9.00159 --6.85879 16.1485 9.75054 --7.55159 16.822 10.003 --8.31841 16.9826 10.6294 --9.12416 16.3801 10.2891 --10.0102 16.0504 10.0585 --9.93582 15.6495 10.968 --10.8388 15.4002 11.4115 --11.4594 16.1693 11.5813 --11.2778 15.574 12.3644 --12.1019 16.1606 12.5878 --12.6767 16.6684 11.9149 --13.5802 16.9518 11.4864 --14.0161 16.8458 10.6048 --13.6635 16.4451 9.75534 --14.077 16.6095 8.9101 --14.7558 16.9514 9.4831 --15.0319 17.4544 10.28 --15.9202 17.087 10.5756 --15.4991 16.2211 10.3806 --15.2889 16.548 11.2732 --15.194 16.4643 12.3621 --15.6553 15.9154 13.0805 --15.2944 16.243 13.8931 --14.4844 16.2308 13.39 --14.0201 16.9981 14.0054 --13.6357 17.8312 13.7303 --12.9477 18.5798 13.6604 --13.8287 18.8912 14.1531 --14.3676 18.6614 14.9535 --13.7809 18.5327 15.7608 --13.5159 19.4704 15.5759 --13.4606 20.2137 16.1982 --13.4157 21.049 16.6962 --12.4002 20.8872 16.5409 --12.0948 20.7366 15.4981 --12.7483 20.8652 14.7679 --12.2798 20.1365 14.344 --12.2062 19.2142 14.7405 --11.3736 19.4835 15.1831 --10.4242 19.4571 15.5601 --11.0002 18.6398 15.4126 --10.4488 18.0537 15.8184 --10.1777 17.0319 15.7714 --10.6429 16.1411 15.8823 --10.5366 15.1479 15.9519 --10.8437 14.6083 16.7023 --9.90431 14.7944 17.078 --9.85153 13.9508 17.5722 --9.56544 12.9779 17.7015 --10.3984 12.7535 17.2475 --10.4571 13.4697 16.5361 --9.52556 13.4076 16.6856 --9.26236 14.2916 16.1494 --9.37813 15.2612 16.3747 --8.38562 15.4282 16.711 --8.48184 15.6856 17.6591 --9.04587 16.5333 17.8117 --8.72542 17.4947 17.5006 --9.13356 17.9715 16.7171 --8.40605 18.5871 16.3313 --7.66544 18.4304 15.6566 --7.12335 18.4769 16.4799 --6.29528 18.4865 15.9011 --5.39158 18.6192 16.3981 --4.58314 18.2498 15.9979 --3.71007 17.7153 15.9009 --3.46745 17.7477 14.898 --4.28655 17.0509 14.6446 --3.99694 16.1035 14.5151 --4.31983 15.8808 15.4774 --3.49901 15.3249 15.5872 --2.95548 14.7453 16.1881 --2.85346 13.981 15.5902 --2.98141 13.2149 15.0277 --2.8911 12.3545 14.5577 --3.44351 13.0338 13.9651 --2.9431 13.0783 13.076 --2.55568 13.7207 12.4316 --3.45137 14.125 12.6074 --4.22841 14.3716 13.1864 --5.1837 14.7054 13.0432 --5.2242 15.7048 12.9008 --5.84823 15.3585 12.2435 --6.24252 15.3934 11.2625 --5.23606 15.3105 11.2369 --4.94791 16.1198 11.7909 --4.06508 15.9562 11.3657 --3.29488 16.0104 10.73 --2.79668 16.7057 11.3276 --1.90597 16.2979 11.074 --1.17183 16.9147 11.2801 --0.528299 16.6144 10.6304 -0.386695 16.8347 10.5259 -1.24483 16.7373 11.1079 -0.807577 15.824 11.2417 -1.00112 15.0994 10.5336 -0.827965 14.2257 10.9292 -1.04077 14.2725 11.8933 -0.82922 14.3329 12.8334 -0.265262 13.7264 13.4105 --0.145116 14.4998 13.8882 -0.234522 15.2684 13.3393 -0.838451 15.9264 12.999 -1.61164 16.198 13.5262 -2.58748 16.3696 13.8902 -2.53291 16.9452 14.7124 -1.91124 16.1443 14.8088 -2.48864 15.6801 15.4017 -2.85488 15.0965 16.1046 -3.19848 15.4336 16.9883 -3.37567 15.7194 17.9336 -3.68576 15.6472 18.9038 -3.73133 16.4755 19.5336 -2.97927 16.6775 18.8444 -2.3151 16.0307 19.2025 -1.42982 15.4404 18.99 -0.686562 14.7958 19.1064 -0.185258 14.1025 18.4768 --0.02865873 13.7737 17.5867 -0.549877 13.2132 17.0376 -0.35408 12.9203 16.0825 -1.23961 12.8438 16.4375 -2.22795 12.5609 16.3193 -2.8305 12.452 15.6038 -3.05241 12.2764 14.6807 -2.75195 12.9566 14.021 -3.66967 13.1078 13.6776 -4.23362 12.4455 13.3202 -5.19663 12.2563 13.0821 -4.69977 11.3401 13.1315 -5.5189 10.774 13.3025 -6.45332 10.6969 12.8958 -7.04664 10.6529 13.6536 -6.65558 11.5059 14.0257 -6.69998 12.1839 13.3709 -6.71824 13.0966 13.7324 -7.05121 14.088 13.582 -7.86337 13.6618 13.9823 -7.6852 14.3234 14.7008 -8.23142 14.8411 14.1352 -7.68516 15.5874 14.4377 -6.99505 15.7995 15.1716 -6.60596 16.4343 15.7577 -7.01105 17.0814 16.3325 -6.27136 17.6878 16.7447 -6.20135 17.8799 15.7463 -5.31077 17.447 15.6763 -4.94453 17.4954 14.7145 -4.97427 18.378 15.2491 -4.73987 18.0723 16.1844 -3.77326 17.6909 16.0876 -2.7631 17.3667 15.8566 -3.26067 17.0428 16.7168 -2.41126 16.4844 16.4742 -1.43 16.5098 16.6895 -0.726538 16.1897 17.3227 -0.338607 16.2627 16.3811 --0.340568 16.7954 15.871 --0.07459183 17.5418 16.475 --0.59678 17.3296 17.299 --0.50361 17.9657 18.0093 --1.11964 17.7331 18.7979 --1.84589 17.0462 18.8015 --2.50168 17.2567 19.4967 --3.23881 16.8432 19.0173 --3.77709 16.0569 18.7703 --3.64453 16.1423 17.7281 --3.90108 16.2293 16.7888 --4.85859 16.2068 16.6398 --4.32727 15.3166 16.5973 --4.54688 15.2931 17.6156 --4.30761 14.4432 17.0892 --4.89151 13.9237 16.3779 --4.85531 13.0398 16.8944 --4.59658 12.1778 17.3483 --4.57442 11.3451 17.9624 --4.35027 11.9708 18.7095 --4.86944 12.6624 19.2308 --5.70099 13.0731 19.5085 --5.59782 12.6426 20.3648 --4.60837 12.6136 20.685 --3.85789 12.7689 21.3312 --2.93737 12.6661 21.1216 --2.81741 13.2868 20.3856 --3.10154 14.1308 20.8294 --3.87658 14.3672 20.1952 --3.18628 15.0192 20.0057 --3.05176 15.8248 19.4832 --2.35921 15.6286 18.9129 --2.13738 15.2307 18.0519 --1.20429 14.9701 18.3182 --1.55634 14.7108 19.1984 --0.805312 14.3251 19.6892 --1.14344 15.2517 20.0725 --0.119287 15.5422 19.9042 --0.36607 16.3919 19.4238 -0.218311 17.2113 19.5215 -0.346517 17.6086 18.5822 -0.762423 18.5307 18.3856 -1.00527 18.7467 19.3784 -1.69244 18.815 20.0727 -1.61412 18.082 20.702 -1.07048 17.2656 20.4804 -0.824042 16.9264 21.4494 -0.08582117 16.3527 21.3355 --0.688262 16.5827 20.7341 --0.780652 17.3891 20.1664 --1.4795 17.9024 20.6411 --2.27095 18.1667 20.0808 --2.72659 17.764 20.9109 --3.66608 17.4102 21.1872 --3.80204 16.4528 20.8775 --4.66378 16.0681 20.5835 --4.8135 17.0747 20.4427 --5.13339 16.9208 21.3677 --6.11843 16.622 21.2725 --6.94947 16.0064 21.2379 --7.51166 16.0827 22.0957 --8.35459 16.5282 21.7075 --8.50244 15.5476 21.901 --8.46655 14.6384 21.4204 --7.86248 15.1912 20.8568 --7.90182 15.0691 19.8211 --8.37037 14.2333 19.4651 --8.29704 13.4427 20.0026 --7.43897 13.4211 20.6086 --8.23265 13.6654 21.1192 --7.31675 13.7893 21.5215 --7.25485 14.7595 21.762 --6.79238 14.1726 22.5461 --7.23238 14.0376 23.4248 --7.24069 14.8912 23.9504 --6.54127 14.5151 24.5538 --5.88258 15.2255 24.7757 --4.94877 15.2131 24.4247 --5.37139 15.5978 23.5777 --5.37452 16.1942 24.3427 --5.51242 16.6954 25.2287 --5.04655 17.2975 24.5667 --5.14016 18.1517 24.2719 --5.81691 18.6789 23.7819 --6.73069 19.2107 24.0555 --7.41599 19.26 24.7329 --7.87022 19.1669 25.5419 --8.27463 19.823 26.1166 --8.30631 20.8405 26.111 --9.31349 20.6029 25.8025 --10.2905 20.4134 25.7888 --10.2037 19.8813 24.9397 --9.87627 18.8644 24.9883 --9.67419 18.7185 24.0558 --10.2779 17.914 23.837 --9.86146 17.5132 23.019 --10.0957 16.5405 23.0317 --10.7712 15.8827 23.2531 --10.1436 15.5172 23.9845 --10.2324 14.558 24.1485 --9.58726 14.5299 24.9397 --9.37194 14.6121 25.9783 --9.62032 14.2507 26.8247 --10.3952 13.6669 27.1437 --10.6463 12.8703 27.763 --11.2845 12.2594 27.375 --10.5351 11.6409 27.4895 --10.017 10.9889 26.9377 --10.5975 10.529 27.5968 --11.2831 9.7591 27.4231 --10.7157 9.15571 26.942 --10.0847 8.38955 27.0552 --9.73312 8.43277 26.0879 --10.2059 8.28163 25.2074 --10.6597 7.67908 25.7945 --9.9097 7.13266 26.0911 --10.0345 6.9663 27.0687 --9.03112 6.88526 27.2665 --8.82971 7.3601 26.4405 --8.12374 7.46326 25.7888 --8.89146 7.64394 25.1789 --9.12288 8.2631 24.4524 --8.59247 9.01232 24.0349 --7.65658 8.77161 24.1142 --7.4076 7.89838 23.7247 --8.27022 7.81844 23.2961 --8.48534 7.44544 24.1641 --9.35665 7.68762 23.5703 --10.1939 7.11957 23.7268 --9.50617 6.48509 23.8388 --10.1321 5.93411 24.422 --10.9152 5.5422 23.812 --11.3791 5.83057 24.6021 --11.5888 4.86936 24.4333 --11.3926 4.98143 25.4291 --11.1943 4.63544 26.3195 --11.5296 4.94264 27.2556 --10.6465 4.71999 27.7355 --9.64945 4.72284 27.8732 --9.58739 5.74216 27.6969 --9.15043 6.22818 28.4825 --9.91748 6.74908 28.3092 --9.25988 7.33337 28.6391 --8.45 7.50959 29.2634 --8.26468 7.00572 30.022 --8.58737 6.11286 29.7657 --7.90935 5.37691 29.6679 --7.92276 4.45147 29.3318 --8.41873 5.1656 28.7733 --8.27556 5.52567 27.8693 --7.35548 5.90001 28.1699 --6.56946 6.50166 28.1443 --6.30949 6.86527 27.2232 --5.73822 7.62067 26.8621 --6.10448 8.53336 26.8803 --6.49722 9.3667 27.1806 --7.40786 9.72059 26.9601 --7.45054 8.81854 27.3262 --7.94959 9.5869 27.7374 --8.47139 10.365 27.7188 --8.90216 10.6466 26.8866 --9.2844 10.3427 26.0088 --8.78512 10.6915 25.252 --9.11905 11.4863 25.8133 --8.46718 12.1411 26.1402 --7.88891 12.2382 26.9795 --7.89813 12.7563 27.8246 --7.68476 12.3442 28.7757 --8.14219 12.9307 29.4364 --7.44078 13.4392 28.9339 --6.47496 13.2427 28.7759 --6.36921 14.1393 28.2426 --6.95787 14.8775 28.5838 --6.82252 15.0671 27.5782 --7.21055 14.3391 27.1057 --7.07835 14.8096 26.2124 --7.38949 14.3575 25.4073 --7.78507 13.502 24.9861 --7.21225 12.7466 25.0678 --7.85074 12.5767 24.2857 --7.67553 12.6739 23.3704 --8.69544 12.8511 23.3331 --9.29841 13.1462 22.5553 --9.32475 14.0062 22.0615 --10.1832 13.6839 22.5201 --10.775 12.853 22.5391 --11.7399 13.0367 22.7952 --11.0081 13.4303 23.4196 --11.752 13.7055 24.0221 --11.877 14.3786 23.3001 --11.8261 14.7629 22.3423 --11.0113 14.3669 21.907 --11.1206 13.5911 21.3335 --10.9593 14.0013 20.4239 --11.749 14.5106 20.1334 --11.5972 15.5032 19.9772 --10.8026 16.04 20.3984 --10.4304 16.7902 21.0268 --9.62272 17.3794 21.2207 --9.08679 18.1847 21.4167 --8.71931 19.037 21.6905 --9.15964 19.9298 21.7145 --9.22379 19.8998 20.69 --9.58439 20.5615 19.9389 --10.4929 20.1667 19.8993 --11.3644 20.656 19.6432 --10.7333 20.9026 18.8673 --10.8593 20.4903 17.9141 --11.3916 19.7509 17.4479 --10.5613 19.2566 17.6988 --10.7844 19.106 18.7282 --10.4148 18.2184 18.3312 --10.8064 17.273 18.4647 --11.4186 16.5512 18.6024 --12.0162 15.9261 18.0243 --12.5256 15.2488 18.5891 --13.4478 15.472 19.0047 --14.1135 15.2872 18.1791 --15.0066 15.1557 17.7208 --14.7781 14.1801 17.6872 --15.2625 13.3551 17.5449 --14.8851 12.8353 16.8242 --13.9499 12.362 16.9257 --13.5383 13.0428 16.3611 --13.6088 12.7353 15.4402 --12.8933 12.8591 14.727 --12.4887 12.3143 15.5195 --11.6162 12.3067 15.1164 --11.1751 12.6006 15.9511 --11.4776 12.4802 16.8523 --12.4121 12.3243 16.7223 --12.7809 12.7162 17.4788 --12.7912 13.5059 16.8618 --12.1356 13.7076 17.5817 --12.7888 14.4745 17.3984 --13.6732 14.6349 16.873 --13.179 14.8563 16.06 --12.6793 15.6412 15.6744 --12.2449 14.8953 15.0648 --12.3185 13.9296 15.1516 --13.2074 14.1845 14.7177 --14.2425 14.1984 14.9103 --14.5828 14.8819 15.5581 --14.316 15.8535 15.2641 --15.1631 16.4316 15.0817 --16.0766 16.3278 15.3044 --16.6604 15.5164 15.4091 --17.3376 14.8604 14.9808 --18.1667 14.475 14.5652 --19.0187 14.7234 14.9343 --19.583 14.1536 15.5205 --19.8463 13.4387 16.0107 --18.9629 12.8297 16.1806 --19.1386 11.8046 16.1918 --18.2131 11.5093 15.9648 --17.7369 12.2524 15.5134 --16.7936 11.9571 15.5616 --16.3299 12.7826 15.2521 --15.7132 13.5462 15.5829 --16.5108 13.3054 16.1483 --15.6732 13.6171 16.6448 --16.3137 14.3486 16.6398 --15.8638 15.2298 16.6701 --15.6635 16.2157 16.6935 --15.3727 17.0416 16.2747 --15.0865 17.5259 15.4751 --15.7871 18.2198 15.3505 --15.3271 19.1155 15.3146 --16.2434 19.2611 14.9797 --16.7097 18.9534 15.7695 --17.5659 18.5002 15.8649 --17.5395 19.487 15.7356 --17.6871 20.1054 16.5296 --17.6724 19.2189 16.9308 --17.5602 18.4719 17.5933 --17.7957 18.4445 18.5929 --18.305 17.6112 18.6374 --18.1872 16.673 18.8222 --18.2193 16.4391 17.8813 --18.9028 17.16 17.8339 --19.2283 16.7168 16.9826 --18.9506 15.9568 16.4447 --18.5746 15.1322 16.2332 --18.8276 14.8532 17.1804 --18.7575 15.0307 18.1254 --17.8326 15.14 18.3704 --16.9473 14.6204 18.1047 --16.2059 14.884 18.6507 --16.2432 14.5058 19.5919 --15.6099 13.9464 18.9756 --14.6 13.8912 18.9512 --13.9923 13.0595 18.8172 --13.5292 13.425 19.5613 --13.993 13.1978 20.3636 --14.6867 12.6162 20.7416 --15.6073 12.3189 20.9675 --15.0435 11.5698 21.0191 --15.9571 11.3637 21.1133 --15.4662 10.5029 21.4542 --15.9484 10.3951 20.5226 --16.3642 10.0661 21.358 --16.1419 10.185 22.3113 --16.0294 11.1358 22.6692 --16.9598 10.8475 22.5855 --16.6693 11.3827 23.3619 --16.4477 10.7754 24.1139 --17.1124 10.8549 24.7868 --17.7863 11.1782 24.0938 --18.7602 10.816 23.9367 --18.5658 10.0266 23.3521 --19.1886 9.47953 23.9322 --19.8598 10.1438 23.6414 --19.5933 10.6886 22.8562 --19.6146 10.1273 22.0806 --18.706 10.3396 21.7782 --18.6018 10.0445 20.8997 --18.9033 9.17041 20.6803 --18.1376 8.5393 20.4996 --18.9054 8.00844 20.1879 --18.1587 7.74695 19.532 --17.1859 7.75635 19.8588 --17.1805 7.76995 18.8747 --17.1921 7.58457 17.9073 --16.9178 8.50808 18.1169 --17.1231 9.06721 18.8469 --18.0986 9.21289 18.5359 --18.7347 9.6992 18.0076 --19.1564 10.2727 18.8313 --18.7465 10.9604 18.2588 --18.8217 11.7192 18.9407 --18.8928 11.5145 19.9152 --18.4903 12.2012 20.4674 --17.6254 12.7732 20.6308 --17.4326 13.5587 20.1046 --16.4533 13.6925 20.2607 --16.4676 13.3188 21.1241 --16.5107 13.8741 21.9462 --15.6627 14.4111 21.752 --14.8775 13.7723 21.4931 --14.2863 14.3221 20.7981 --13.3127 14.178 20.7393 --13.3767 15.1493 20.3617 --12.5997 15.7726 20.2586 --12.155 16.693 20.3165 --11.8306 17.6467 20.4318 --11.8732 18.5882 20.6413 --12.7358 18.2127 20.7232 --13.1773 17.3858 20.2496 --13.9549 17.0154 19.7743 --13.8654 17.8525 19.2735 --14.0577 17.6219 18.3307 --13.7845 17.4361 17.3413 --14.3983 18.2368 17.258 --15.1951 18.3822 16.6477 --16.0136 17.9061 16.7761 --16.6729 17.2911 16.4149 --17.5746 17.208 15.93 --18.4328 17.4644 15.4581 --18.3357 16.7684 14.7144 --18.045 17.6165 14.1574 --18.1341 18.3125 13.4303 --18.3734 17.6653 12.6935 --17.6663 17.8491 11.9878 --16.8991 17.2766 11.6611 --17.4872 16.7457 11.0615 --17.1805 17.0327 10.1114 --17.7324 17.8299 10.3488 --18.6746 18.0004 10.3405 --19.0055 18.5259 9.58436 --18.5974 19.4175 9.55676 --18.7359 20.4072 9.37613 --19.0353 21.2985 9.78009 --18.3791 21.2753 10.5014 --18.5936 22.0402 11.1632 --18.917 22.9438 11.4671 --18.1151 22.4043 11.9458 --17.6567 22.4105 12.7858 --17.1338 23.2648 12.6985 --16.8677 23.311 13.6922 --16.3439 22.8639 14.5396 --16.171 21.8763 14.4748 --16.2591 22.3087 13.5273 --15.632 22.5935 12.8258 --15.4894 23.4592 13.1395 --15.3173 22.6868 13.778 --14.7481 22.7939 14.5766 --14.9006 22.827 15.5538 --14.8145 23.835 15.3272 --14.0736 24.1743 15.953 --13.9518 25.1392 15.7091 --13.2104 25.7307 16.1456 --12.4487 26.1901 16.4891 --11.9071 25.5218 16.0092 --11.4205 25.4112 16.9006 --11.9475 25.8285 17.6469 --11.277 26.5033 17.9087 --10.7053 27.3219 17.8562 --9.76829 27.2794 18.1556 --10.3519 26.9594 18.9083 --9.94576 26.261 18.4027 --9.38996 25.6628 19.0171 --9.28986 24.8435 19.6535 --8.55894 24.1343 19.5846 --8.27845 23.5274 20.2925 --9.25769 23.3377 20.5657 --10.202 23.2442 21.0384 --11.1574 23.3491 20.7525 --12.1588 23.3874 20.9074 --12.4513 22.6004 21.3801 --12.9049 22.4265 20.5409 --13.6599 22.6359 19.959 --13.9145 23.0959 20.8372 --14.7721 22.6526 20.8068 --14.9544 22.2173 19.9097 --14.7328 22.6622 19.0809 --14.9607 23.3032 18.2774 --14.5427 22.6814 17.6736 --15.4136 22.7159 17.2668 --16.4153 22.7397 17.1208 --16.5893 22.4149 18.1155 --15.9289 22.7518 18.7312 --15.9244 21.7882 18.958 --15.5509 21.1278 18.217 --14.7189 20.9664 17.5766 --14.6613 21.0822 18.5472 --15.0285 20.2393 19.0311 --15.3518 19.3254 18.6501 --15.9325 18.7599 19.2964 --15.7713 18.2651 18.4171 --15.6912 17.6564 19.1452 --15.2923 16.7898 19.2253 --15.4367 16.6545 20.151 --15.9839 15.9609 20.6077 --16.6227 16.7121 20.7775 --17.4859 17.1689 20.5891 --18.4602 16.743 20.7645 --18.3479 16.8156 21.7094 --19.0509 17.5038 21.5016 --19.7257 16.977 22.1125 --19.7439 16.8085 23.1147 --20.6924 16.5805 23.3813 --21.4412 16.4257 22.8399 --20.7082 15.7547 22.641 --20.6844 14.829 22.283 --19.9474 14.961 22.9103 --19.7388 14.0187 22.9859 --19.8466 13.1608 22.4646 --19.4046 13.1681 23.4718 --19.1536 13.9338 23.962 --18.5485 13.2238 24.0471 --18.0648 13.8546 23.4377 --17.5799 14.5686 22.9081 --17.6619 14.8168 23.8613 --18.2578 15.4619 24.2781 --17.9582 16.4469 24.109 --17.6755 16.9236 24.8957 --18.5215 16.9373 25.4714 --19.4183 17.338 25.1469 --18.8808 17.9821 25.637 --18.6362 18.6545 24.9821 --19.5073 18.3459 24.7167 --20.1164 18.8315 23.9816 --19.4923 18.3585 23.3881 --18.8849 17.6557 22.9788 --18.2202 17.8708 22.2271 --17.5589 17.1464 22.1975 --17.2932 17.5585 23.0651 --16.5432 17.7389 22.3837 --15.7144 17.9381 22.9173 --16.3513 17.6815 23.6964 --16.0213 16.7027 23.7297 --15.2124 16.1975 23.5581 --15.2011 15.7188 22.7401 --14.8047 14.8412 22.9806 --14.1778 14.1342 23.2934 --13.1686 14.0071 23.3134 --12.6884 13.2599 23.8103 --13.2402 13.1828 24.7196 --12.9157 12.7744 25.5448 --12.1142 12.5019 26.0817 --12.4625 11.8811 26.7922 --13.317 12.4758 26.6899 --13.7725 11.7677 27.2093 --13.4431 11.0788 26.6688 --13.0654 10.2098 26.3977 --12.7548 10.4749 25.5205 --12.8074 11.4701 25.6319 --13.1337 11.6686 24.729 --12.5095 11.0255 24.1895 --11.5039 10.9275 24.3846 --10.7034 11.2197 24.9484 --10.4626 10.3553 25.4186 --9.9755 10.3003 24.5521 --9.91432 9.29653 24.4089 --10.857 8.89677 24.5524 --11.3036 9.26059 23.7477 --11.8072 9.51852 22.9215 --11.7967 8.56454 23.2307 --11.3209 7.79167 22.9254 --10.7523 7.40492 22.248 --11.5007 6.99869 21.7899 --12.0769 7.31457 20.9871 --11.5715 7.9607 20.44 --11.4073 8.98442 20.5984 --11.3918 9.94881 20.897 --12.2319 10.4451 21.1892 --13.0199 11.055 20.982 --13.3564 11.2534 19.9807 --13.7865 10.5222 19.5117 --13.4502 10.5107 18.5976 --13.043 10.4438 17.749 --12.2273 10.0108 17.4723 --12.5577 9.08826 17.5507 --11.6459 8.66923 17.4206 --11.6707 9.36542 18.1345 --11.117 10.0741 18.4398 --10.8395 9.95574 19.3871 --9.90197 9.49041 19.2377 --9.11125 9.28621 19.9098 --8.4818 9.57175 19.2234 --8.42459 10.3954 18.6877 --8.57474 11.3183 19.1904 --8.74988 12.2759 19.056 --9.40394 12.3205 19.7482 --10.4485 12.3756 19.5622 --10.7964 12.7804 20.4525 --10.5762 12.0403 21.0676 --10.3543 11.1889 20.529 --9.38529 11.3239 20.5157 --8.46428 10.9455 20.5807 --7.50961 11.1828 20.2997 --6.83598 11.6451 20.7898 --6.79848 12.1087 19.9114 --7.01947 12.3553 18.8988 --6.57618 12.6541 18.0601 --6.68889 11.9181 17.3753 --6.43095 12.5005 16.6678 --6.09319 11.6329 16.3833 --5.70758 11.1032 15.6192 --5.4642 10.1379 15.5568 --5.73957 10.029 14.6754 --5.83837 10.6101 13.8236 --6.0324 9.76151 13.3437 --6.5066 8.92616 13.7816 --6.12758 8.49811 12.9124 --5.58692 7.70963 12.5082 --5.65621 7.29758 13.4577 --6.23639 6.82122 12.8195 --6.52923 6.18239 13.4826 --7.12281 6.47546 14.2025 --7.51973 6.02518 13.4423 --7.62218 5.09288 13.2347 --7.0392 4.28759 13.3086 --6.41266 3.61001 12.9435 --6.82261 4.09686 12.1687 --7.80549 4.20824 11.9885 --8.30621 3.41747 12.1095 --9.2627 3.54989 12.316 --10.023 4.08509 12.4124 --9.72938 3.90804 13.3742 --10.0912 2.96597 13.2832 --9.15341 2.98966 13.5886 --8.59627 2.24224 13.5587 --7.60002 2.23444 13.4752 --6.63667 2.17544 13.41 --6.98481 1.4074 13.9763 --6.9083 0.5065679 13.4237 --6.9112 0.9622379 12.596 --7.53448 0.7725789 11.9144 --7.60953 1.6602 11.4576 --8.36788 1.93418 12.1355 --9.34165 1.94978 12.4718 --10.1182 1.22617 12.4151 --9.66928 0.3470699 12.4145 --10.0608 -0.3770331 13.0348 --10.8053 0.04534363 13.5136 --10.9185 -0.2201981 14.4826 --10.0884 -0.8247281 14.357 --9.89581 -1.72135 13.9119 --10.3052 -2.20956 14.6204 --9.43827 -1.7697 14.6702 --9.29361 -2.75503 14.7466 --8.7679 -2.93523 13.9322 --8.77967 -1.97943 13.6263 --8.00721 -1.71124 14.2108 --7.20527 -2.39233 14.3776 --6.28708 -2.46018 14.7517 --5.50978 -2.99763 15.0035 --4.87456 -3.32088 15.7476 --5.09218 -2.82564 16.6017 --5.67044 -3.31431 17.1573 --4.84077 -3.5213 17.587 --4.12491 -2.92833 17.0893 --3.70147 -2.38648 17.8064 --4.15076 -2.14764 18.6848 --5.00106 -2.15323 19.223 --5.76624 -1.47259 19.4341 --6.11242 -1.90146 18.5689 --6.56273 -2.51765 19.1764 --7.39541 -3.01351 19.5393 --8.09007 -2.91378 20.1831 --8.2729 -3.61092 20.8907 --8.15377 -4.62146 20.8853 --7.568 -4.93991 21.6478 --6.63677 -4.55956 21.5797 --5.85004 -3.95808 21.6858 --6.18667 -3.33517 20.9813 --6.18737 -3.78658 20.091 --5.53664 -3.81778 19.2804 --4.74382 -3.39137 19.5492 --4.48988 -4.11556 20.1403 --3.96259 -3.8037 20.977 --4.41188 -4.54418 21.4637 --4.04224 -5.35216 21.9567 --4.40963 -5.44066 22.9089 --5.38588 -5.64926 23.2517 --6.13691 -6.27672 23.4865 --5.57736 -7.13338 23.6287 --5.26086 -7.74733 24.3534 --4.76193 -8.5053 23.9714 --5.01191 -9.00159 23.1045 --5.48674 -9.15889 23.9406 --5.71304 -10.015 24.4442 --5.4502 -11.0022 24.3822 --6.33849 -11.3386 23.9728 --7.02374 -10.8667 23.4476 --7.53232 -11.2014 24.1847 --7.49145 -10.6107 25.0168 --6.9053 -11.4621 25.2611 --6.38879 -12.1357 25.8535 --6.36445 -11.198 26.0922 --5.92291 -10.3555 25.8464 --5.17424 -10.0078 26.3332 --4.17552 -10.1896 26.3951 --4.27346 -11.1812 26.4777 --4.42498 -11.7999 27.2648 --4.90142 -10.9772 27.4722 --5.30733 -11.2148 28.3398 --6.20028 -10.7248 28.3176 --6.33272 -10.5286 29.3213 --6.43742 -9.55612 29.1571 --7.29997 -9.20025 29.2828 --7.58897 -9.9788 29.8861 --6.93379 -10.0995 30.58 --6.14338 -9.92119 31.1486 --6.1572 -10.7217 31.7428 --5.82427 -11.5901 31.4013 --5.30131 -11.6555 30.5361 --4.93664 -10.7189 30.6573 --4.19201 -11.3324 30.9709 --3.68283 -10.5157 31.2255 --3.73708 -9.71466 30.5821 --4.44 -9.83453 31.3634 --3.94838 -9.294 32.0201 --3.18098 -9.11628 31.345 --2.39008 -8.55957 31.2029 --2.05082 -8.53588 32.1061 --2.26029 -8.27083 33.0851 --2.07005 -7.81418 33.9578 --2.96949 -8.29667 34.1874 --2.87032 -9.29739 34.5377 --3.18066 -8.5738 35.1983 --3.65129 -7.86996 35.7071 --4.32729 -7.48876 35.096 --5.23578 -7.74284 34.741 --5.35578 -6.726 34.8471 --6.05153 -6.76102 35.5926 --6.54671 -5.89182 35.2567 --6.68215 -5.98972 34.2487 --6.52886 -5.29829 33.5225 --6.88663 -4.53885 33.0493 --7.16786 -5.23523 32.4089 --8.06323 -5.48035 31.9662 --8.29513 -6.48819 31.8019 --8.82276 -6.89359 31.0891 --9.27165 -6.00209 30.9584 --9.80357 -5.40461 31.6331 --10.405 -5.39372 32.4776 --11.415 -5.11379 32.3357 --11.1509 -5.96425 32.7861 --11.5918 -6.63834 33.4712 --12.4635 -6.42018 33.8848 --13.1562 -6.45987 33.2074 --14.0476 -6.77484 32.8405 --14.3378 -7.0149 31.9364 --14.5929 -6.07239 31.7581 --15.4385 -6.07943 31.1631 --14.6744 -5.57146 30.7134 --15.2822 -4.82025 30.9771 --14.7682 -4.04592 31.1709 --15.084 -3.21782 30.6917 --14.112 -3.10347 30.7817 --13.9216 -3.18426 29.8556 --13.1466 -2.87235 29.3618 --12.5682 -2.92074 28.6379 --12.5167 -2.33895 27.8458 --11.7169 -2.29985 27.2916 --12.0668 -1.42706 27.0851 --11.1609 -1.30288 26.6055 --10.5427 -1.99737 26.7869 --9.74331 -2.47059 27.1014 --9.41825 -3.032 26.2967 --9.80622 -2.55707 25.5282 --9.44122 -1.90508 24.8764 --8.83089 -1.39274 25.4942 --8.6453 -0.8265411 26.2531 --9.56127 -1.1234 26.155 --9.71968 -0.2689041 26.6388 --8.83494 -0.1100241 27.0623 --8.1758 -0.8948181 27.1743 --7.27594 -0.7465051 27.6738 --6.7384 -1.54388 27.2822 --5.96771 -0.9817801 27.0766 --5.40222 -0.5206561 26.3983 --4.97203 -0.09070167 27.2626 --4.24461 0.4979579 26.7936 --3.38887 0.04514773 26.6222 --2.9279 0.9747779 26.6634 --3.2322 1.92719 26.5999 --3.84125 2.3788 27.2713 --3.39326 3.28384 27.4414 --4.11535 3.67397 27.983 --4.75974 4.08214 28.5839 --5.08527 4.21383 27.6826 --5.8542 4.41118 26.9439 --6.01378 3.82445 27.7835 --5.67777 2.99541 27.7152 --5.52844 2.80348 28.68 --5.03618 3.08359 29.472 --4.3058 2.43601 29.6745 --4.42237 1.52481 29.2594 --5.11775 1.03787 28.7661 --5.88508 1.18043 29.402 --6.06451 1.42617 30.3362 --6.70212 1.76528 29.6544 --6.24947 2.67021 29.7726 --6.03974 3.49465 30.1951 --6.7946 4.07921 29.7849 --6.05298 4.8147 29.7259 --5.20269 5.12236 29.349 --5.21677 5.85871 29.9603 --5.41315 6.78781 29.8875 --4.79568 6.81262 29.0268 --3.99514 6.66947 28.3858 --3.03944 6.46079 28.3659 --2.73542 7.34365 27.9838 --1.75812 7.2557 28.2258 --2.25347 7.04342 29.0599 --1.61236 6.25496 28.986 --1.02287 6.91168 29.4939 --0.451451 7.1928 28.7106 -0.365517 7.16305 29.3096 -0.730573 6.38164 29.7813 -0.227381 5.60288 30.2386 -1.17522 5.2819 30.0144 -0.527798 4.85559 29.3264 -1.30285 4.54081 28.7769 -1.77442 5.03089 28.0603 -2.00437 4.99447 27.117 -2.53116 4.7549 26.2939 -3.29996 4.29444 26.6396 -3.29535 3.46968 26.056 -3.30932 3.2663 25.0624 -3.16526 2.49723 24.4967 -3.78679 2.08986 25.2208 -3.4458 1.47527 24.4779 -2.48671 1.31702 24.7223 -1.95008 2.09493 24.3169 -1.35608 2.75267 23.8601 -2.0616 2.64606 23.1265 -2.00713 1.63868 23.3914 -2.00937 1.14744 22.5003 -2.59985 0.6195839 21.9239 -1.80939 0.8462109 21.3958 -1.85162 -0.1277821 21.6161 -1.02254 -0.7200291 21.9197 -0.690945 -0.7312221 22.9215 -0.403874 -0.8673551 23.8584 -0.434681 -1.50882 24.6346 --0.274303 -1.89818 25.2585 --0.639269 -2.74045 25.6398 --0.04237533 -3.49552 25.4272 -0.514925 -4.27574 24.9553 -1.15316 -3.50431 24.9077 -1.60065 -2.75995 25.3418 -1.99883 -2.9098 24.4127 -2.05443 -3.16592 23.4693 -1.33345 -3.77129 23.6844 -1.29112 -4.43999 22.9496 -0.322235 -4.35958 22.7196 -0.105746 -3.45459 23.1529 --0.362931 -2.87389 23.7947 -0.146905 -2.02739 23.5413 -0.44663 -2.24749 22.6242 --0.526826 -2.14007 22.4105 --0.622878 -3.00554 21.9627 --1.08994 -3.85938 21.9486 --1.12968 -4.37923 21.1123 --1.01048 -5.38815 21.1541 --1.76751 -5.03038 20.6074 --1.94746 -5.96863 20.2533 --2.26909 -6.36072 19.3439 --2.0392 -7.05389 18.658 --2.28634 -7.32747 19.5801 --1.62751 -7.22985 20.2615 --1.09849 -7.78448 20.9566 --0.218492 -7.36891 20.9073 --0.419421 -6.39214 20.514 -0.304016 -6.48977 21.2594 --0.28069 -6.40402 22.0212 --0.210638 -5.9323 22.9262 --0.716771 -5.1326 22.6556 --1.68668 -5.40062 22.5905 --2.61417 -5.76572 22.6832 --2.14844 -6.67534 22.4849 --1.75015 -6.63236 23.3474 --2.49746 -6.51173 24.0638 --3.3793 -6.60586 24.5469 --4.36157 -6.31374 24.9615 --4.47375 -5.64805 25.6552 --3.69084 -5.24956 26.2145 --3.89047 -4.7364 27.1186 --4.37352 -4.23448 27.8074 --4.29441 -5.18286 28.1244 --5.17571 -4.87955 28.1981 --4.7282 -4.52529 29.0677 --5.72619 -4.5132 29.0892 --5.54859 -5.22415 29.7358 --4.82587 -4.74857 30.2636 --5.42183 -5.28575 30.8639 --5.76328 -6.18681 31.2043 --5.75381 -7.1412 31.5102 --5.66724 -8.12792 31.6831 --4.91815 -7.36239 31.8159 --4.1578 -6.84564 32.1882 --3.47264 -6.3744 31.6824 --2.87729 -5.71147 31.2161 --2.12123 -6.21802 30.8012 --1.49863 -6.99656 30.7192 --0.845301 -7.36273 29.9408 --0.497765 -8.08031 30.5426 --0.524816 -8.764 31.3038 -0.208163 -9.21771 31.8504 -1.01749 -8.8485 31.4359 -1.17272 -7.85719 31.4748 -1.93303 -7.613 32.1547 -2.86436 -7.56703 32.507 -2.51494 -6.87016 33.0712 -2.85106 -6.25975 33.8482 -2.30752 -6.41459 34.6217 -1.51016 -5.96997 34.3861 -1.43944 -5.28215 35.0192 -2.33784 -5.01546 34.5743 -2.33009 -4.74999 33.6209 -2.73395 -5.14368 32.8468 -2.63126 -5.17544 31.8521 -2.88054 -4.79449 31.0063 -1.8996 -5.00915 30.982 -1.25565 -4.33824 30.5591 -0.58151 -3.69609 30.2306 --0.362328 -3.85429 30.4364 --0.35023 -4.60746 31.1467 -0.330081 -5.18736 30.6682 --0.18175 -5.73773 30.0651 -0.185889 -6.67063 29.8782 -0.811363 -7.14157 29.2376 -1.12166 -6.41543 29.9564 -1.40391 -5.9569 29.1649 -1.46552 -5.33913 28.3903 -2.32138 -5.27667 27.8152 -3.01919 -5.02694 28.4559 -3.4678 -5.92059 28.1798 -3.90833 -5.59594 28.975 -4.82014 -5.35005 29.3698 -4.93707 -4.75136 30.215 -4.41362 -4.10462 30.7744 -4.27884 -4.19642 31.7609 -3.56153 -3.59741 31.8484 -3.7201 -2.60856 32.1932 -4.04701 -1.94419 31.4713 -3.37178 -1.30375 31.511 -3.57398 -0.2698791 31.5979 -3.56605 -0.4208131 30.5606 -4.31313 0.01836233 31.008 -4.83208 0.7215209 30.5145 -5.34699 1.5726 30.4245 -4.85389 2.24517 29.9415 -4.52996 3.18367 29.7697 -4.32128 2.72043 30.6236 -3.51084 2.38909 31.0544 -2.75497 2.84588 31.5962 -1.90812 3.47994 31.7825 -0.929293 3.38519 31.7505 -0.196676 3.09466 32.3419 --0.316065 2.3669 31.8835 -0.200461 1.5933 31.7226 --0.608195 1.03412 31.6335 --0.395155 0.8490619 30.6816 --0.949291 1.29104 29.9099 --1.30035 2.05812 29.3079 --1.95375 1.93891 28.5546 --1.24183 2.22192 27.9019 --1.07515 3.01533 27.2496 --1.07866 3.57916 28.0733 --0.964031 3.73296 29.0427 --0.337105 3.35158 29.6822 -0.271269 3.51284 29.018 -0.736709 2.74606 28.4829 -0.446781 1.99857 27.8718 -0.108797 1.89724 26.9177 -0.777923 1.21703 26.7383 -0.924952 1.71474 25.8795 -0.618567 1.14264 25.0979 -0.378764 0.7466329 24.1631 -0.93713 1.23846 23.4462 -0.855474 1.63827 22.4858 -0.009510075 1.86773 21.9857 --0.710412 1.28226 22.3759 --0.276635 0.9320909 21.4944 --1.20145 0.7377259 21.1138 --1.83873 0.5309719 21.8034 --2.32477 1.28549 22.1568 --2.27728 0.9553069 23.1345 --3.26512 1.22654 23.3708 --3.03484 2.09794 23.8566 --3.60286 2.89649 23.6691 --3.33235 2.93765 24.6656 --3.41956 3.95703 24.7783 --4.40116 3.79314 24.9308 --5.37141 3.73399 24.9075 --5.89451 3.82524 24.0423 --6.48751 3.02895 24.2291 --7.38622 2.73971 24.2945 --8.15523 2.51628 23.7183 --8.74059 2.72597 24.4821 --8.28493 1.90851 24.9018 --8.08307 1.97452 25.9377 --8.18537 1.78968 26.8694 --7.93235 2.06713 27.8024 --6.94646 2.11559 27.3285 --6.75307 2.72775 26.6202 --5.91853 2.25696 26.6893 --6.51786 1.55874 26.2707 --5.97372 1.83486 25.4904 --6.14115 1.52343 24.5476 --6.2118 0.8391489 23.8398 --5.47006 1.14165 23.3156 --5.95577 1.1052 22.4598 --5.17949 1.36423 21.9619 --4.46204 0.9758969 22.5612 --3.79432 1.67466 22.464 --3.72159 2.50009 21.9158 --4.49495 3.10369 21.9539 --5.3014 3.28906 22.5334 --5.0138 4.19 22.7672 --5.45061 4.916 22.2848 --5.48488 5.16796 21.2641 --5.94861 5.2914 20.3308 --5.62445 5.36652 19.3903 --5.22768 6.29182 19.1841 --6.14341 6.26712 18.8145 --5.61719 6.39452 17.9652 --6.10534 5.55273 17.8517 --6.98833 5.62487 17.5105 --7.34195 4.86915 16.8934 --6.48641 4.60352 17.3568 --5.51965 4.48477 17.8496 --4.6781 4.1692 17.2818 --4.99704 4.98921 16.8027 --4.66352 4.23928 16.2949 --4.7597 3.24288 16.4605 --5.02135 3.37023 15.5684 --5.9268 3.40904 15.8462 --5.93066 2.69033 15.1967 --6.46015 1.89183 15.4298 --5.97087 1.25547 16.0639 --5.48825 0.9569169 15.2301 --5.01502 0.6202689 16.016 --5.40873 -0.2522141 16.1655 --5.84557 -0.001250536 17.073 --5.66956 -0.7742791 17.6143 --4.73681 -0.6064961 17.6853 --3.94726 -0.1405641 17.3354 --3.42055 0.3823579 17.9432 --2.43536 0.6982449 18.1111 --1.67294 1.06096 17.5337 --1.92632 1.94263 17.3153 --1.66695 2.4393 16.5278 --2.33579 2.66821 15.8142 --2.26839 3.23438 15.0128 --1.72216 2.55147 14.455 --0.792499 2.39492 13.963 --1.01595 1.47049 13.6366 --0.435737 1.55502 14.4676 -0.281482 2.09536 14.0451 -0.452657 3.02221 13.9832 --0.03647023 3.9488 13.9494 -0.295026 4.51042 14.6784 -0.39807 5.24785 15.291 -1.1862 5.4817 15.9281 -1.30632 6.31889 15.4169 -0.956525 7.22962 15.7198 -0.717265 8.17721 15.9127 -1.48833 8.58118 15.4004 -1.35629 9.61416 15.1757 -0.756229 9.41195 14.4451 -0.233297 8.55392 14.4531 --0.657418 8.36828 14.8184 --1.27213 7.79572 15.3577 --1.56239 6.88016 15.6475 --1.69537 7.17001 16.7054 --1.16217 7.32904 17.5741 --0.519996 6.93806 18.21 -0.001502085 6.94523 19.0375 -0.319531 7.63463 18.4952 -1.08252 7.9272 17.9665 -1.92018 8.48213 17.906 -2.37683 9.36327 17.5847 -3.01797 9.26593 16.8635 -3.05938 9.92907 16.1827 -2.71254 10.8397 15.9111 -1.95224 11.2068 15.419 -1.39757 11.897 15.9257 -0.440535 11.5693 16.0728 --0.431982 11.1584 16.2884 --0.823348 11.7711 16.9477 --1.79572 12.0241 17.0228 --2.44767 11.2706 17.0925 --3.27913 11.5439 17.435 --3.98258 11.1465 16.9052 --4.52637 11.0621 16.0153 --3.96333 11.8639 16.1102 --3.31606 11.4527 15.4064 --3.3598 10.5127 15.1708 --3.07717 9.90199 15.9513 --2.84445 9.41486 15.0957 --1.90804 9.55034 15.0367 --1.95755 9.40783 15.9949 --2.3107 9.64181 16.9336 --1.91241 8.88985 17.5614 --2.3557 7.99968 17.3585 --3.29489 7.82852 17.2924 --4.35085 7.64661 17.2769 --4.52483 8.59425 17.5392 --5.52312 8.61525 17.4682 --6.43929 8.67011 17.9125 --6.62915 8.44699 16.9832 --7.48997 8.93207 17.1254 --8.35121 8.67164 17.4766 --8.73507 7.79997 17.9218 --9.17031 6.96659 18.1828 --9.46145 6.55346 19.0879 --9.99601 6.35177 18.1984 --10.8072 6.10779 17.6038 --10.1708 5.88915 16.8632 --9.32302 5.5957 17.2592 --9.79567 4.85061 17.7652 --9.84323 3.97941 18.1793 --10.3379 3.77281 17.3482 --11.0041 3.11954 17.6233 --11.1846 2.34166 18.2699 --11.3077 2.15845 17.3224 --11.2598 1.68814 16.4474 --10.3608 1.68617 16.956 --10.4009 0.8290709 16.3585 --9.97106 0.4625279 17.1954 --9.72376 0.7649709 18.1487 --9.42196 -0.1227481 17.9359 --9.93362 -1.03028 17.7878 --10.7726 -1.39647 17.2498 --10.1325 -2.14979 16.8517 --10.2503 -3.10051 17.2427 --9.77458 -3.39673 16.3668 --9.07681 -3.00125 15.836 --8.68544 -2.13801 15.6461 --8.46047 -1.29713 15.1198 --7.52676 -0.9147031 15.25 --7.78187 -0.5061731 16.174 --7.61409 -1.22045 16.7775 --8.47026 -1.64882 17.1196 --8.23695 -1.10643 18.0179 --8.87871 -1.79948 18.3726 --9.47966 -2.27646 19.0046 --10.3828 -1.99695 19.4502 --11.3457 -2.32622 19.2508 --11.4249 -1.91662 18.3106 --11.4643 -1.27815 19.057 --12.145 -1.05747 18.3592 --12.3441 -1.8133 18.9196 --12.3564 -2.67689 18.5365 --11.7751 -2.94705 17.7541 --12.7356 -2.60118 17.5336 --12.8955 -2.83162 16.6069 --13.8152 -3.11445 16.8873 --13.2377 -3.9447 16.8912 --13.2704 -4.63087 16.1736 --12.5908 -4.6114 15.4655 --12.364 -4.00137 16.2124 --11.5665 -3.33246 16.1004 --11.1276 -2.91386 15.3262 --12.1046 -2.70158 15.325 --12.3588 -2.89598 14.3428 --12.7441 -3.7051 14.7497 --13.3798 -3.46943 15.4666 --14.2902 -3.85219 15.8335 --15.2945 -3.54731 15.9353 --14.6511 -3.02693 15.3534 --15.2812 -2.305 15.1662 --14.9897 -1.71937 15.9627 --15.9162 -1.74234 15.9776 --16.1593 -0.9150431 15.5164 --16.7863 -1.09016 14.795 --16.9673 -1.87161 14.142 --16.8965 -2.2246 14.9936 --17.6086 -2.91009 14.8043 --17.4582 -3.91199 14.4678 --17.5109 -4.5784 15.2454 --17.3387 -3.67502 15.6705 --17.5511 -3.53909 16.6148 --17.0708 -3.19278 17.4277 --16.7491 -2.56466 18.1019 --16.2673 -1.65735 17.9786 --15.7559 -0.7729371 18.3099 --15.5531 -1.02127 17.3238 --14.9254 -1.44104 17.8584 --14.8566 -2.31879 17.3559 --15.2033 -2.51268 18.296 --14.5085 -2.28098 18.9709 --14.2126 -1.6524 19.6825 --13.8885 -0.8455291 20.2602 --14.0771 0.1001789 20.3876 --14.132 1.08998 20.3361 --14.0657 1.67083 19.5364 --13.561 0.9319009 19.2784 --12.6583 1.18574 18.7263 --12.376 1.57846 19.6251 --12.3124 1.4091 20.6053 --12.2302 0.4217849 20.6174 --12.1371 -0.6572291 20.5515 --11.1698 -0.3581631 20.7003 --10.8272 0.5140509 21.0789 --10.979 1.45377 20.7236 --11.172 2.23599 21.2647 --10.7487 1.78645 22.0483 --10.0083 1.80938 22.7537 --9.81458 1.3421 23.6951 --10.1977 2.0792 24.1954 --11.0591 1.94857 23.6274 --11.946 2.1409 23.8964 --12.8461 1.86973 24.2515 --13.5169 1.02771 24.2243 --13.6795 0.6323989 25.19 --14.5057 1.03741 24.7954 --14.464 1.45838 25.7284 --14.3281 0.8274849 26.5187 --15.2384 1.29468 26.4223 --15.9738 1.91644 26.6419 --16.6474 2.43745 26.1147 --16.4351 3.35893 26.251 --17.1533 3.69354 26.7755 --17.0724 4.67839 26.6334 --16.6069 5.46636 26.807 --15.6239 5.66349 26.9223 --14.7689 5.31954 27.0369 --15.3619 4.64461 27.3967 --14.8233 3.97708 27.823 --14.4789 3.07267 27.7415 --14.0386 3.29948 28.5975 --13.0364 3.38173 28.3586 --12.2707 3.88933 27.8666 --11.9399 4.05107 28.812 --12.5444 4.89123 28.7826 --12.1118 5.57835 29.3341 --11.3539 6.31362 29.3602 --11.2644 6.38652 30.3147 --10.4343 6.39975 29.8653 --10.8 7.30987 30.1272 --10.3176 8.0031 29.5132 --9.83753 8.90007 29.3571 --9.66591 9.70606 28.7058 --8.80694 9.96169 29.1745 --8.72459 10.9123 29.6128 --7.95256 11.4525 29.3908 --7.46787 10.582 29.3119 --7.1167 9.59736 29.1131 --6.38114 10.1605 29.3588 --6.11763 10.2431 28.4125 --5.10435 10.0179 28.2777 --4.6689 10.9536 28.3371 --4.04731 10.2733 27.929 --3.56455 9.77776 27.3134 --4.25147 9.49787 26.5559 --3.41422 9.30634 25.9967 --3.11605 8.40876 25.9881 --2.75844 8.61951 25.0464 --2.77269 7.57708 25.3082 --3.33558 6.76937 25.2797 --3.27294 6.35714 26.1728 --3.49942 5.45805 25.7926 --3.70976 5.52042 24.7639 --3.95999 5.19512 23.8186 --3.76067 4.89075 22.86 --3.18962 5.60944 22.51 --3.36531 6.29943 21.8091 --4.20933 6.31208 21.3261 --3.76648 7.15583 21.6139 --4.23427 6.9834 22.5762 --5.15967 7.42483 22.5685 --5.45973 7.69452 23.4668 --6.18652 7.08279 23.7398 --6.14138 7.36286 24.6649 --6.86478 6.75831 25.0105 --6.43099 5.86369 24.9167 --6.15543 5.16122 24.2012 --6.78254 5.01731 23.3778 --7.29719 4.44378 22.7711 --7.47646 5.22517 22.1777 --7.97357 5.7412 22.9103 --8.48787 5.06287 22.4028 --8.49454 4.26179 21.7851 --8.14959 4.7407 20.9451 --8.62406 4.04348 20.312 --9.33584 4.74227 20.2345 --9.85887 4.74565 21.0707 --10.6094 4.20086 21.2982 --10.4969 3.42628 20.6048 --10.1057 2.49366 20.4265 --9.37048 2.22283 21.0553 --8.83847 1.72776 20.4262 --8.6225 1.48771 21.3957 --8.06066 1.04873 20.6955 --7.13799 1.46432 20.8415 --6.47869 1.54816 21.5671 --5.73978 1.87458 21.2111 --5.06796 1.63251 20.4382 --4.22272 1.0339 20.2933 --3.5307 1.40266 20.8684 --2.71778 1.23901 20.4073 --2.96053 0.3081989 20.4421 --3.78127 -0.01714367 20.8348 --3.72428 -0.7656301 20.1231 --2.76204 -0.7804141 20.0242 --1.86907 -0.4687881 19.6155 --1.16157 0.07829463 19.0897 --0.436628 0.5155719 19.4964 -0.03167987 1.17807 18.9355 --0.129245 2.1454 19.0315 --1.15818 1.96742 19.1921 --1.1119 1.58037 20.0905 --0.263751 2.10266 20.1601 --0.443674 2.60316 21.0204 --1.10246 3.39687 20.7365 --1.56616 3.95572 21.3721 --2.43138 3.45957 21.4434 --2.63951 2.84926 22.1802 --1.67232 2.94211 22.2395 --1.23175 2.31914 22.9423 --0.898716 1.59364 23.641 --0.849194 2.43031 24.2867 --0.739508 3.29586 24.9016 --0.2869 3.80642 25.6161 -0.382319 4.43077 26.0251 --0.333737 4.99124 25.749 --1.12413 4.36119 25.9818 --0.990136 4.78225 25.0796 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30.8296 --5.27053 10.9557 29.9762 --4.30525 11.01 30.0811 --3.59771 11.6917 30.1106 --4.06496 12.4745 30.6189 --4.30454 13.3517 30.1327 --4.7354 13.146 29.2417 --4.43759 13.8247 28.5367 --4.44589 13.2246 27.6776 --3.54471 12.8259 27.4431 --2.97426 11.9721 27.7024 --2.63082 11.8427 26.7701 --1.79132 11.478 26.4223 --2.04564 11.1707 25.5062 --1.69896 10.2715 25.6491 --2.54514 10.2078 26.0737 --2.92259 10.3012 25.1281 --3.89321 10.1545 25.0886 --4.69932 10.5023 25.4382 --5.44236 10.7704 26.0223 --5.92612 10.8491 25.1167 --5.94666 11.3521 24.2954 --5.98103 10.6516 23.7341 --5.79544 10.9259 22.7268 --6.03681 10.4138 21.8686 --5.02499 10.3981 21.6933 --5.3175 9.76208 20.978 --4.95117 9.22439 20.3478 --4.50195 8.48961 20.7825 --5.14891 7.64304 20.9614 --5.50693 6.71433 21.0533 --6.39082 7.16387 21.3137 --6.15971 7.96535 20.6806 --5.97209 8.60679 21.3932 --6.88254 8.96117 21.3908 --7.5414 8.35542 21.777 --7.96573 9.11367 22.3164 --8.20687 9.93344 21.8859 --9.11952 9.75923 21.4376 --9.37911 8.78747 21.275 --8.92006 8.18755 21.8607 --9.74585 7.6449 21.675 --9.4214 6.74282 21.319 --9.78391 6.42066 20.425 --10.3614 7.0081 19.8029 --10.9148 7.34918 19.0422 --11.4588 7.86553 18.3409 --12.2094 8.21997 18.9922 --12.6787 7.97777 19.7537 --12.5555 7.10324 20.1042 --12.9064 6.45121 19.4266 --13.1518 6.44791 18.4829 --13.7867 5.87947 17.9239 --14.4616 5.30524 17.4434 --15.1579 5.24338 16.7547 --15.8657 5.72659 17.3279 --16.3316 5.04445 17.8508 --17.0806 4.83549 18.3979 --17.6606 5.33174 17.7499 --18.5623 4.85001 17.7364 --19.2185 4.69888 16.9889 --19.6732 3.8089 17.2818 --20.3651 4.52437 17.2226 --20.3227 5.51888 17.5012 --21.1094 6.06236 17.4214 --21.5878 5.23942 17.5871 --21.8801 5.38857 18.5018 --21.2377 6.0622 18.8767 --20.475 5.72109 19.2422 --19.6627 5.69619 18.7191 --18.987 6.17167 19.2432 --19.1327 6.56931 20.1538 --18.5137 5.91762 20.6247 --17.6884 6.37321 20.9763 --17.7948 6.11681 21.9682 --18.2732 5.5893 22.6585 --17.5667 4.89982 22.8932 --16.9097 4.39922 22.5233 --17.2295 3.98463 23.4291 --16.3819 3.36921 23.2535 --16.5822 3.15409 24.2063 --16.9198 3.47553 25.0464 --15.9589 3.19106 24.9607 --15.1913 2.67156 24.5982 --14.6271 3.44168 24.4893 --13.702 3.2744 24.9376 --13.3353 3.43365 24.0285 --13.2848 4.0862 23.2894 --13.1972 3.81034 22.3193 --13.7756 2.99899 22.2779 --14.3248 3.75364 22.6128 --14.5164 3.98136 21.6338 --15.3875 4.31297 21.9605 --15.4825 3.98837 22.8994 --14.8565 4.62548 23.3565 --15.5014 5.18696 22.7354 --16.3159 5.52307 22.2651 --16.3509 6.23878 21.6301 --15.8843 6.24583 22.5212 --16.2967 7.11448 22.3753 --15.4056 7.47757 22.1632 --14.7867 7.79749 22.877 --14.9281 8.57886 23.5063 --14.2384 8.78297 22.75 --14.1538 9.67032 22.3508 --13.4932 9.61191 23.1463 --14.3558 10.0762 23.2016 --14.6818 10.6731 22.4813 --14.1785 10.694 21.6536 --14.067 9.93799 20.9663 --14.6433 9.93238 20.1828 --13.7416 9.56059 20.0677 --13.7089 8.79542 19.3993 --14.7065 8.71758 19.3935 --14.52 8.04798 20.1101 --13.8356 7.39021 20.4236 --14.0701 7.14491 19.4882 --14.5609 6.74878 18.7875 --15.0772 5.91119 19.0819 --14.5916 5.26851 19.6679 --14.383 4.45901 20.1809 --14.6783 3.62418 19.6494 --15.0126 3.5617 20.5823 --15.5845 2.83548 21.047 --14.6093 2.73084 21.4115 --14.7656 1.83973 21.6722 --14.8885 0.9385479 22.1 --15.0353 0.1008669 22.7377 --15.5127 0.3108749 23.6096 --16.2659 0.1665499 23.003 --17.2289 -0.1924341 22.9495 --18.187 -0.4523701 23.2256 --17.827 -0.5251921 24.1657 --18.5091 0.1946159 24.0059 --18.3242 0.6734629 24.8986 --17.5131 0.9857489 24.3253 --16.887 1.66044 24.8039 --17.2923 1.50815 25.6913 --16.9746 0.9162689 26.3324 --16.7503 0.2726529 27.0097 --17.6748 0.5326559 26.7803 --18.2759 -0.3542361 26.7608 --17.9529 -1.32186 26.7978 --18.5836 -1.4212 27.6086 --18.6726 -1.23734 28.6199 --18.8478 -1.38532 29.5823 --18.4953 -0.4692981 29.3457 --18.3006 0.3741809 28.9452 --17.9279 1.13785 28.4125 --17.9008 2.07153 27.968 --18.6189 1.41648 27.6179 --19.1111 0.6868579 28.1118 --19.2358 -0.3026581 28.3022 --19.7716 -0.9590701 27.6981 --20.6998 -1.07101 27.4757 --21.3647 -1.03349 28.1435 --21.0213 -0.1422501 28.4678 --21.1997 -0.09121377 29.5062 --20.8746 0.6891999 28.9494 --21.6105 1.10457 29.4108 --22.0436 0.7902849 28.5038 --23.0433 0.7767919 28.2355 --22.5049 -0.09148827 28.2411 --23.3058 -0.3401701 27.6968 --23.6874 -0.3061921 26.7915 --23.4645 -0.8401271 25.9568 --22.9186 -1.11428 25.0957 --22.5432 -2.06446 25.0774 --23.0421 -2.91505 24.6293 --23.1389 -3.66669 23.9348 --23.1328 -2.78367 23.5223 --23.9242 -2.17944 23.4265 --24.6522 -2.87911 23.3929 --24.9237 -2.18173 22.7169 --25.7609 -2.60663 22.722 --25.8535 -1.64407 22.6945 --24.9753 -1.07581 22.8646 --25.6662 -0.5610121 22.3817 --24.9302 -0.1339661 21.9277 --24.4414 -0.06187377 21.0273 --25.1635 -0.6854571 20.8387 --25.0061 -0.04801927 20.1002 --24.4987 0.6623519 19.7567 --23.6091 0.9984749 20.1518 --23.1415 1.00536 20.9724 --22.3655 0.4108719 21.2204 --22.1078 -0.04754077 20.4028 --21.135 -0.3402271 20.3023 --21.375 -0.8269201 21.1243 --20.4018 -0.6765591 21.2813 --19.8768 -1.42046 20.8733 --20.1698 -1.28786 19.9457 --19.5924 -0.4982951 19.721 --18.876 -0.4377271 18.9896 --18.4751 0.04940623 19.7843 --17.485 0.09339073 19.5815 --17.2054 -0.8796381 19.5343 --17.0477 -1.51909 20.2887 --16.4202 -2.16723 20.7375 --16.8472 -3.02566 20.2944 --17.4558 -3.72183 19.9951 --17.3843 -2.83138 19.4716 --18.217 -2.63031 19.0868 --18.2203 -3.47036 18.5185 --18.2298 -2.99064 17.6879 --19.0302 -2.42943 17.6569 --19.5831 -1.67385 18.1481 --19.1171 -0.8631901 17.8222 --18.6735 -0.002140926 17.8457 --18.3604 -0.7143201 17.2014 --17.6891 -0.7642781 16.444 --17.2961 0.1484479 16.4754 --17.3642 1.06322 16.0277 --17.819 0.9107539 15.2332 --18.7358 1.12058 15.4803 --19.492 0.4399269 15.275 --19.7423 0.9311009 14.4676 --19.1859 0.5498339 13.6909 --18.7957 -0.1102041 14.3288 --17.9028 0.1782979 14.1812 --17.0647 0.4568279 13.8636 --16.9756 1.02058 13.0128 --17.1094 1.68858 13.7578 --17.6488 2.17114 14.4762 --17.7305 2.97121 15.1112 --18.3347 2.89887 15.8646 --18.417 2.94332 16.8662 --17.7097 3.42381 17.3961 --17.3964 3.79071 18.1895 --17.4759 2.98301 18.7294 --18.4235 3.15251 19.1381 --18.7122 3.8279 19.9054 --17.9672 4.27111 20.4602 --17.6016 4.1241 21.2569 --18.586 4.29568 21.2717 --18.5869 3.27437 21.2148 --18.9814 3.11216 22.1666 --18.8782 2.32694 22.7118 --19.6415 2.3604 23.3047 --20.171 1.5208 23.2643 --20.4765 0.6036149 23.3414 --20.772 -0.2996321 22.9523 --21.7501 -0.6225901 23.0502 --22.1293 -0.4463941 23.98 --22.9202 0.1508989 23.8526 --23.784 0.6846109 23.7916 --23.7461 0.7440459 24.7518 --22.7576 0.9736189 25.0705 --22.0851 1.69822 24.889 --22.677 2.25563 24.2488 --22.5912 3.22156 24.5038 --22.5096 4.14021 24.7509 --23.3451 4.72148 24.8352 --23.5204 5.61384 24.8606 --23.1995 5.4771 23.8936 --24.1696 5.25899 24.0561 --25.1103 5.35062 23.7679 --24.5585 6.06632 23.3036 --25.3713 5.97427 22.6805 --25.6226 6.84513 22.1932 --26.4593 6.44698 22.3166 --27.1419 6.05425 21.6622 --26.2487 5.61692 21.8215 --25.292 5.4875 21.5434 --24.6662 5.33119 20.7531 --24.8024 6.28559 20.6408 --24.1696 6.0273 19.8554 --23.3697 5.35595 19.8139 --23.169 4.40361 20.0098 --24.1013 4.20402 19.9151 --24.2843 3.66161 19.0574 --25.0243 3.75273 18.3058 --25.9239 3.7334 18.0207 --25.5343 4.56337 18.4349 --25.8316 5.19426 17.8066 --25.6949 6.17609 18.1529 --24.9472 6.4964 17.4398 --24.1164 7.05103 17.6821 --23.8077 7.66947 18.4121 --23.3644 7.72344 19.3241 --22.4556 7.26196 19.0668 --22.062 8.1736 19.1313 --22.7414 8.69509 18.7794 --22.5631 9.54953 18.2858 --23.1351 10.4148 18.3445 --22.6109 10.7452 19.0418 --22.7223 11.706 18.7633 --23.2833 12.3945 19.3447 --22.6369 11.8544 19.9075 --23.3586 11.3006 20.3522 --23.095 10.6678 21.0036 --23.4794 9.87139 20.5985 --22.5339 9.69464 20.3483 --21.6549 10.0544 20.6277 --20.8194 10.4701 20.1893 --21.0914 11.4228 20.0725 --20.5795 11.5807 19.1729 --20.8305 12.4212 19.6876 --20.8346 12.706 18.7376 --21.7635 12.2962 18.5502 --22.4295 13.0798 18.4389 --21.8848 13.8665 18.1076 --22.7587 14.1077 18.3949 --22.6501 14.9562 18.9063 --23.6685 15.0673 19.0213 --23.7942 14.1084 18.7776 --24.642 13.6849 18.363 --24.8586 13.7307 17.4818 --24.179 13.0176 17.3696 --24.3911 12.0283 17.3361 --24.7808 11.1869 17.1098 --25.7773 10.8549 17.1482 --26.3579 10.7844 16.3098 --26.0516 11.6282 16.05 --25.4175 12.2595 15.4909 --24.9002 11.4044 15.7678 --24.0854 11.5598 15.2399 --24.8667 11.3335 14.6596 --24.3341 12.207 14.4296 --25.2852 12.5713 14.2966 --25.6353 12.8046 13.3467 --24.6491 12.6971 13.2806 --23.7816 12.2378 12.9397 --24.1335 11.6613 12.1639 --23.5195 11.0872 12.6337 --23.1104 10.8908 13.5469 --22.5324 10.0805 13.5635 --22.0808 9.27491 13.1962 --21.8137 9.13135 12.2911 --21.2631 9.10459 11.4543 --21.2817 9.98759 11.0646 --22.1565 10.162 10.6345 --22.5652 10.9669 11.0457 --23.2005 11.5551 11.5629 --23.6474 11.4888 10.6656 --23.9356 10.5341 10.5563 --24.8606 10.1712 10.3967 --25.8043 10.3689 10.0093 --26.3324 11.1998 9.68461 --25.6072 11.5576 9.0225 --25.8804 10.7354 8.56323 --26.6143 10.6941 7.88041 --26.1792 11.0693 7.07356 --26.5145 11.5714 6.23982 --27.2654 11.7498 5.56775 --27.7374 12.1084 6.37974 --28.4716 12.806 6.67095 --29.3842 12.4335 7.00184 --29.7947 11.6028 6.70223 --30.31 10.781 6.71252 --31.0686 11.2663 6.25234 --32.0348 11.5843 6.28058 --31.6137 12.0296 7.01392 --32.3661 12.2151 7.75306 --31.7357 12.9675 8.10269 --31.0297 13.6469 8.12657 --31.5147 13.7893 7.25154 --32.0401 13.1777 6.66333 --31.3428 13.2869 5.98396 --30.8962 13.0869 5.08818 --30.5843 12.1392 5.1499 --29.6671 12.5074 4.92466 --29.1215 13.2127 4.44513 --28.6476 13.6821 5.18371 --27.6386 13.7717 4.97338 --27.022 14.4491 5.29122 --27.2057 14.6123 6.25409 --26.805 15.5738 6.39628 --25.8825 15.4069 6.11553 --24.9938 15.3025 6.59875 --24.279 15.6334 6.00895 --23.9109 16.1239 5.23267 --23.7267 17.0443 4.91467 --22.7246 17.3931 5.04679 --22.4811 17.104 4.09164 --21.6916 16.631 3.70478 --21.0977 16.1224 4.23216 --21.0794 15.683 5.12673 --20.0854 15.518 5.16461 --19.739 16.4343 5.25751 --19.2131 16.6617 6.12038 --18.8459 15.7934 5.83032 --18.1789 15.0831 5.81031 --17.1661 15.1198 5.98822 --17.4644 16.1376 5.85744 --17.6513 16.1619 4.84522 --18.4936 16.7053 4.85462 --18.5345 17.5423 5.41013 --18.2709 18.2763 6.06027 --17.894 19.1554 6.36879 --17.4666 19.4769 7.30791 --17.4344 20.4177 7.12227 --17.9044 21.02 7.83779 --17.6188 21.6705 8.48269 --18.2492 22.3563 8.68685 --19.0491 21.7112 8.33057 --19.883 21.7093 7.91159 --19.4908 22.0909 7.01876 --19.2065 22.9475 6.53505 --19.5051 23.1516 7.43552 --19.8127 23.9034 8.01308 --20.4853 24.4388 8.51202 --20.724 25.3547 8.95203 --21.2292 26.0688 9.45084 --21.1646 26.014 10.4375 --22.1422 25.831 10.1633 --22.5471 26.2039 10.9396 --23.0646 26.3172 11.7763 --22.1152 26.1027 12.0249 --21.7604 26.9981 12.4579 --21.1577 27.7658 12.6511 --21.648 27.6858 11.8031 --20.679 27.9025 11.5702 --20.0775 27.378 12.2064 --19.1424 27.0219 12.4217 --19.0808 26.6068 11.5361 --18.9778 25.6653 11.918 --18.9056 24.7452 12.2398 --18.6698 24.4249 13.1544 --19.5193 24.5188 13.6219 --20.5115 24.6694 13.3884 --20.4561 23.6492 13.3375 --20.7069 23.1358 12.5338 --20.0188 22.7979 11.8716 --20.1708 23.7303 11.4051 --20.7842 23.3466 10.7554 --21.6192 22.8548 10.8845 --21.6499 22.9888 9.86657 --22.0685 22.0659 9.79239 --22.1637 21.7139 10.7249 --21.3694 21.643 11.4308 --21.4744 20.7723 12.0477 --22.1068 20.4377 12.7222 --21.6536 21.1993 13.3045 --21.3793 20.7101 14.1314 --20.6809 21.2881 14.5455 --20.6798 21.4975 15.475 --21.3182 21.4736 16.1669 --22.2474 21.8894 16.0612 --22.5953 21.5518 16.9836 --21.9156 21.9263 17.5473 --22.4599 21.4552 18.255 --23.1808 20.8412 18.05 --22.4578 20.3071 18.258 --22.202 19.4807 17.6634 --21.3894 20.1193 17.7696 --20.6776 20.7987 17.873 --20.3446 21.1227 17.0654 --19.6232 20.3901 16.8719 --19.0894 20.4375 16.0204 --19.1272 19.4581 15.8261 --19.0966 19.217 14.7902 --19.6694 18.7072 14.1803 --20.4552 18.6888 14.8226 --20.6674 18.4306 15.7422 --20.3408 17.5103 15.5035 --20.0707 16.6032 15.1799 --20.8879 16.3217 15.6853 --21.4775 15.8705 16.2557 --22.3568 15.4909 16.382 --22.1894 15.8427 15.5012 --22.3371 16.6869 15.1445 --22.0333 16.0297 14.4469 --22.4082 16.0744 13.5085 --23.3656 16.2672 13.5158 --23.2192 17.1578 12.9702 --23.916 16.9904 12.2647 --24.5851 17.213 11.6874 --24.146 17.2091 10.772 --23.8156 17.4951 9.82253 --23.691 16.5761 9.65023 --24.235 15.861 10.1599 --25.0708 15.571 10.635 --24.3581 15.2828 11.3218 --23.907 14.4246 10.9911 --23.1818 14.3431 10.2233 --22.1994 14.4153 10.3133 --21.3913 13.8928 10.2759 --21.4987 13.5508 11.2282 --20.7441 13.7107 11.7399 --20.2721 14.3938 12.3467 --20.925 14.0418 12.9704 --20.3734 13.3743 13.6485 --20.1928 13.1362 14.5835 --21.0726 12.619 14.8008 --21.907 12.6852 15.3948 --22.6271 12.3618 15.9153 --22.6921 11.4694 16.2772 --23.5591 11.8821 16.8167 --23.5735 10.8329 16.8661 --23.6823 9.95208 16.3182 --23.1899 9.25396 16.9063 --23.6422 8.68967 16.2652 --23.2204 7.80625 16.0122 --23.1589 8.21481 15.0417 --23.6382 7.33632 14.6345 --23.8257 6.44376 15.1577 --23.3361 5.7585 14.6132 --22.541 5.15062 14.3652 --22.4227 4.30402 14.8777 --23.4149 4.40223 14.7731 --24.1127 3.93343 15.271 --24.4207 3.13992 14.8008 --24.4093 2.67677 13.8488 --24.3873 3.18045 13.0363 --24.6592 3.93111 13.6143 --23.979 4.54525 13.1312 --23.3618 3.84353 12.7459 --22.364 3.62566 12.8998 --21.6034 4.25903 12.669 --21.3495 4.03056 11.7903 --21.6773 3.0411 11.8116 --21.0703 2.72507 12.535 --20.2631 3.20918 12.1574 --20.2497 2.23959 11.987 --19.3155 2.55164 11.9415 --18.6353 3.24762 11.9546 --18.0776 3.05433 12.767 --17.7847 3.93117 12.3158 --16.8872 3.99144 11.9943 --17.1921 3.01748 12.3963 --17.2927 2.07128 12.7641 --16.4518 2.48771 13.1928 --16.157 2.64031 12.2582 --16.0055 2.44711 11.2432 --15.144 2.83982 11.4457 --14.5094 2.21121 12.024 --14.3463 1.40988 12.6389 --13.4321 0.9371269 12.7704 --13.4447 -0.04806037 12.5063 --12.5911 -0.1811881 12.9986 --12.0812 0.6491789 12.9888 --11.3775 1.40001 12.7907 --11.7397 1.64666 13.6832 --11.4468 2.254 14.3736 --11.7889 2.98437 13.7965 --11.2182 3.69827 13.9589 --11.7046 4.57666 14.3271 --12.0426 3.98731 13.5007 --12.5908 4.80649 13.5827 --12.6416 4.66244 12.5739 --11.8579 4.12006 12.0974 --11.1874 4.80016 11.8683 --11.3776 5.23437 12.759 --11.4915 6.2562 12.9629 --11.5046 6.70273 13.8868 --12.3315 7.25776 13.9563 --12.7117 6.72575 14.6714 --12.5316 6.85418 15.6202 --11.8064 7.36243 15.1744 --11.8451 8.36513 14.9547 --12.7174 7.92712 14.8537 --13.5642 7.70128 15.2866 --13.8657 8.29963 14.6168 --13.9564 7.79027 13.8161 --14.4094 7.15712 14.3501 --14.3468 6.58089 15.1467 --14.4884 5.90523 14.4795 --14.7155 5.06278 14.9991 --14.0505 4.66439 14.3347 --14.5294 3.93128 13.8956 --14.2364 2.97003 13.9428 --14.6069 2.13064 14.2792 --14.688 1.18424 14.5292 --14.5071 0.1902699 14.7433 --14.2823 -0.5606821 15.3974 --13.524 -1.20811 15.1652 --13.5942 -1.13658 14.2053 --14.0867 -1.97968 14.258 --14.5769 -2.56252 13.5928 --15.4902 -3.04816 13.7549 --15.7385 -2.59165 12.9073 --15.8357 -2.01715 12.0372 --16.445 -2.81988 12.097 --17.0792 -2.68862 12.8949 --17.9881 -2.75599 13.2879 --18.8346 -2.99186 12.9635 --19.4988 -3.02283 12.1673 --20.1976 -3.4139 12.8359 --19.7532 -4.32533 12.5259 --18.839 -4.56991 12.7099 --18.3951 -4.17272 13.4829 --17.4917 -4.52357 13.5213 --17.0641 -4.60136 12.6009 --16.2549 -4.68362 13.1621 --15.4939 -4.12084 13.4292 --14.6691 -4.4765 12.9728 --14.6656 -3.65752 12.4391 --14.6476 -4.32313 11.753 --13.6776 -4.66283 11.7215 --13.7301 -5.69202 11.6376 --13.1448 -6.35061 11.2179 --12.7574 -5.52365 11.584 --12.1736 -4.94371 12.1848 --12.842 -5.2083 12.9384 --13.5783 -5.27939 13.644 --13.4902 -6.17651 13.1994 --14.4057 -6.52402 13.2866 --14.3562 -6.97354 12.3591 --14.615 -7.62887 11.6458 --14.8069 -8.36125 10.8896 --14.5856 -9.17328 11.5389 --13.8087 -9.39008 10.9573 --13.8174 -8.65073 10.2559 --14.0519 -9.47135 9.66708 --14.7789 -9.66902 8.96843 --15.0803 -10.4636 8.54218 --15.0374 -11.4846 8.78984 --14.4105 -11.9962 9.33588 --13.7812 -12.0743 10.1845 --13.1962 -12.9 10.0741 --13.0538 -13.5696 9.34185 --12.2246 -13.1869 9.76267 --12.4798 -12.2357 9.69031 --12.0714 -11.6186 10.3804 --12.1794 -10.6208 10.0733 --12.5165 -10.1044 10.8808 --12.4184 -9.44783 10.1353 --12.1539 -8.6806 10.76 --12.1976 -8.27962 11.7027 --11.4265 -7.86601 11.1753 --10.9556 -7.92769 11.9986 --11.1915 -8.30279 12.8651 --11.8023 -9.12923 13.0127 --11.828 -9.07229 14.0063 --11.2001 -9.0135 14.7836 --11.5952 -9.84168 15.1764 --10.6904 -10.0223 14.9038 --10.1302 -10.8396 14.7605 --10.5029 -11.4179 14.1174 --11.1416 -11.5842 14.9066 --11.2242 -12.5605 15.1777 --11.5317 -13.4836 15.0639 --11.725 -14.4905 15.3132 --12.3741 -13.7678 15.5667 --12.435 -13.9258 14.5695 --11.9904 -14.289 13.7641 --12.6238 -15.1122 14.1629 --13.04 -15.782 14.771 --13.9029 -15.5369 15.2656 --13.7377 -14.5597 15.1611 --14.1663 -13.6683 15.224 --14.217 -12.7216 15.1278 --13.6967 -11.942 14.8575 --14.499 -11.2963 14.8886 --13.7169 -10.6717 15.0105 --14.1385 -9.8111 15.3582 --14.056 -8.81631 15.2429 --14.4813 -8.57581 14.3953 --15.1847 -8.71191 15.0675 --15.0514 -7.71003 14.9407 --15.3321 -7.51251 15.8825 --14.908 -6.58921 15.9068 --14.6714 -5.67807 15.6459 --15.5342 -5.24074 15.5652 --16.2389 -5.21051 14.8716 --17.1144 -5.6317 14.9657 --18.0109 -5.24926 14.7811 --18.3465 -4.32793 14.7115 --19.0306 -5.16055 14.7123 --19.3714 -4.30282 15.1305 --18.8486 -4.78579 15.7512 --19.2384 -5.2351 16.5672 --19.8194 -4.53081 16.9817 --19.7381 -3.62079 16.601 --20.5704 -3.84518 16.0759 --21.5085 -4.2948 15.9969 --21.9579 -3.45094 15.764 --21.2816 -3.02928 15.1384 --21.2253 -2.10826 15.3897 --21.7034 -2.24058 16.2761 --21.0459 -2.78734 16.7232 --20.626 -3.60996 17.2528 --19.8026 -3.20319 17.6697 --20.1867 -2.53149 18.2412 --21.1643 -2.39693 18.3186 --22.1375 -2.51574 18.6108 --22.4368 -3.37668 18.9218 --22.8845 -3.80557 18.125 --22.565 -4.75155 18.0827 --22.6369 -5.53053 17.3699 --22.2214 -6.45394 17.5042 --21.2175 -6.59485 17.2436 --20.6093 -6.59152 16.4205 --21.2274 -6.13979 15.765 --21.007 -6.29038 14.8 --20.1658 -5.87802 14.393 --20.4347 -6.50318 13.659 --20.1294 -7.3614 13.3379 --20.2815 -8.31904 13.6495 --21.1411 -7.81407 13.6691 --21.2453 -8.77627 13.4552 --20.4355 -9.31786 13.6686 --20.464 -10.0844 13.0139 --21.3752 -10.5898 13.1139 --21.8539 -11.4582 12.8058 --22.3566 -10.6054 12.7918 --23.2847 -10.4304 13.1392 --22.8335 -9.86882 13.7944 --22.9326 -9.0004 13.265 --22.8225 -8.2001 12.7304 --22.2137 -7.76809 12.1041 --22.5538 -8.06583 11.2631 --23.4181 -8.13162 10.7142 --23.5371 -9.01777 10.1883 --22.8542 -9.48906 9.59995 --21.9935 -9.85428 10.0257 --21.2578 -10.1448 9.40457 --20.3342 -9.78064 9.55296 --19.8757 -10.0564 10.4057 --20.2877 -10.8476 10.8672 --21.2219 -10.9051 10.7232 --21.232 -11.285 9.76872 --20.976 -11.7902 8.91172 --20.1906 -12.2223 9.4151 --20.1321 -12.2628 10.3815 --19.4145 -11.5355 10.6352 --18.8021 -11.0408 11.2093 --18.0605 -10.9506 11.8919 --18.0788 -10.845 12.8903 --17.2406 -10.3265 12.3753 --17.5709 -9.4526 12.6933 --17.0711 -8.58167 12.3955 --16.1007 -8.82916 12.0808 --15.7548 -8.87283 13.0025 --15.2406 -9.65447 12.7039 --14.4041 -9.93805 13.1609 --13.8399 -9.72105 13.9656 --12.9552 -9.29287 14.2124 --12.3149 -10.0254 14.0559 --11.6958 -10.6328 13.5311 --11.2286 -10.4575 12.616 --11.1151 -11.3363 12.1987 --12.1197 -11.344 11.8726 --12.3337 -11.6469 12.7798 --13.07 -12.2801 13.0694 --13.7741 -12.9705 12.9666 --12.913 -13.4556 13.2667 --12.7811 -13.1876 12.2675 --13.4142 -13.7861 11.7717 --14.1294 -13.6347 11.0755 --13.7435 -14.5436 11.2214 --13.2462 -15.2746 11.6231 --13.619 -15.7563 10.8342 --13.4032 -16.6958 10.5545 --14.1442 -17.177 11.0633 --14.3038 -17.0154 12.0063 --14.2937 -18.0898 12.1521 --13.3573 -18.0653 11.9491 --13.008 -17.1619 12.0144 --12.569 -16.5856 11.3765 --12.0342 -16.2705 12.175 --11.29 -15.682 11.7911 --11.3462 -14.9688 12.5186 --11.3175 -14.3164 11.7542 --11.6705 -13.8169 12.5716 --11.6079 -13.0055 11.9091 --11.0558 -12.5212 11.3573 --11.1217 -12.8611 10.3926 --11.1717 -12.9499 9.44344 --11.4883 -13.4336 8.65279 --11.3911 -14.0536 9.45605 --11.0154 -14.8942 9.90665 --10.9107 -15.7418 9.31658 --10.1674 -15.1091 9.31277 --9.25543 -14.7441 9.48574 --9.35603 -14.8184 8.48217 --9.01679 -15.7862 8.38727 --8.42185 -16.5203 8.69078 --7.71336 -15.9321 8.1799 --7.5319 -15.7941 9.18166 --8.15522 -15.7054 9.99015 --7.27699 -15.5965 10.3733 --6.39986 -15.2661 10.8049 --6.99323 -14.98 11.575 --7.21043 -15.3354 12.513 --7.61294 -16.2207 12.2547 --8.52252 -15.7352 12.159 --8.89485 -16.5281 12.712 --9.44335 -16.5552 13.5329 --9.97968 -15.8482 12.9906 --10.1016 -15.1833 13.7344 --9.76662 -14.3857 13.2031 --10.4265 -13.5756 13.275 --10.1803 -13.1596 14.098 --9.38299 -12.8067 13.616 --9.35298 -12.1008 12.8896 --8.71844 -11.3585 13.0916 --8.48646 -11.9451 13.8439 --8.17243 -12.7794 14.3115 --7.47383 -12.8095 14.9691 --6.70691 -12.5244 14.3243 --6.29636 -12.0625 13.5451 --5.77251 -12.1324 12.7276 --4.96963 -11.957 13.3266 --4.37885 -12.6061 12.8797 --3.4751 -12.7535 13.1224 --2.46644 -12.5955 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11.2193 --2.26266 -18.0985 11.6979 --1.48453 -18.7856 11.9061 --0.964144 -18.9424 12.7245 --0.415193 -18.1213 13.0718 -0.444879 -18.1274 12.506 -0.974169 -17.4012 12.0582 -0.974092 -17.5739 11.007 -1.84417 -17.9929 10.7105 -1.73225 -18.4558 9.89079 -1.47171 -19.4244 9.74956 -0.974402 -20.2209 9.33611 -0.384932 -20.8911 9.86883 --0.389727 -21.1677 10.4797 -0.01521957 -21.8945 10.9896 -0.05871707 -22.8632 11.345 -0.691047 -22.8057 12.1327 -1.08135 -23.0875 11.2858 -1.83637 -22.9028 10.6416 -1.48242 -22.7551 9.6827 -1.9636 -22.274 8.94491 -1.64352 -22.6525 8.04482 -1.61614 -23.325 7.2721 -0.707763 -23.7478 7.30919 --0.252318 -23.8926 7.35222 --1.01616 -24.2206 6.88791 --1.84438 -23.7502 7.08328 --1.87519 -23.5444 6.10386 --2.13448 -22.6512 6.4576 --1.66074 -21.8049 6.19198 --1.15654 -20.9285 6.44426 --0.718475 -20.1147 6.03695 -0.164708 -20.674 5.78579 --0.01589773 -20.0681 4.97102 -0.885024 -20.4885 4.7685 -0.09926327 -21.1905 4.84691 --0.808385 -21.0182 4.59495 --1.55568 -20.5635 4.18723 --2.18709 -21.3035 4.00798 --3.00055 -20.9676 3.64674 --3.64173 -20.5375 4.2391 --3.31896 -19.8914 4.86656 --2.85119 -20.7578 5.2288 --3.7707 -20.9565 5.39289 --3.54129 -21.611 6.11262 --3.97816 -20.9457 6.67117 --4.61667 -21.1458 6.03375 --5.25223 -20.6076 5.487 --5.94805 -21.2153 5.10035 --5.70048 -22.0811 5.67156 --6.33136 -22.1884 6.45026 --6.91692 -21.5898 5.91666 --7.08882 -20.721 5.48752 --8.10577 -20.9242 5.31144 --8.4604 -21.5184 4.53969 --8.96983 -22.1018 3.89692 --8.65451 -21.5178 3.14012 --9.12891 -22.0878 2.42662 --8.53697 -22.3703 1.75747 --7.92905 -21.9405 2.30111 --7.38358 -22.2354 1.46058 --7.21531 -23.2116 1.03767 --6.93468 -22.6684 0.2045471 --6.83464 -23.6305 -0.02034028 --6.34601 -24.4529 -0.1137839 --5.57126 -25.0974 -0.2584989 --5.76164 -24.7563 -1.2226 --4.82731 -24.6024 -1.53167 --4.07329 -23.9697 -1.66746 --4.4549 -23.4143 -0.9210209 --5.17098 -23.1646 -0.2840259 --4.72227 -23.1454 0.6649081 --4.89059 -23.8285 1.37573 --4.3018 -23.9364 2.23492 --3.73559 -23.9816 1.3695 --3.49921 -23.3683 2.11781 --3.2218 -22.5715 2.60663 --3.02093 -21.5526 2.62711 --3.27769 -21.1495 1.74452 --4.19353 -21.5198 1.80137 --4.98661 -21.3389 1.2447 --5.07125 -21.662 2.17646 --4.9736 -22.0679 3.13657 --4.69462 -21.168 3.57214 --5.4142 -20.4649 3.27682 --6.36537 -20.2916 3.5088 --6.52459 -21.1085 3.05845 --7.14308 -21.8327 2.96512 --6.74055 -22.7726 2.96186 --6.86088 -23.7463 3.01942 --7.68546 -24.3396 3.12521 --8.09746 -23.7225 3.78533 --9.05604 -23.7312 4.04863 --8.95118 -23.1503 4.82985 --8.10779 -22.7169 4.87095 --7.44445 -22.0167 4.83097 --7.00109 -21.9933 3.90778 --6.20854 -22.0169 4.48577 --5.33882 -22.4997 4.69913 --5.11932 -23.3828 4.47648 --5.30212 -24.1704 5.05825 --5.85597 -23.6783 5.70885 --5.46185 -23.5175 6.58709 --4.90568 -23.8177 7.39632 --3.91829 -23.6624 7.22205 --4.06289 -23.1849 6.3398 --4.50825 -23.8857 5.86248 --3.54578 -24.1423 6.19555 --3.07496 -24.3642 7.07094 --2.75904 -25.2549 7.13063 --1.90983 -24.7458 7.32603 --2.04389 -24.413 8.2905 --1.17183 -23.8594 8.16639 --1.09149 -24.292 9.09553 --1.09729 -25.1514 8.53163 --0.284908 -25.6728 8.23479 --0.859386 -26.1114 7.53383 --0.349544 -26.0197 6.60742 --0.152157 -26.3561 5.75123 -0.305957 -25.5013 5.44341 -0.639955 -24.6453 5.0958 -1.45373 -24.1497 5.34998 -1.64969 -25.0663 5.63504 -2.41328 -25.2337 6.32573 -2.55264 -26.158 6.60078 -2.05596 -26.8893 6.99865 -1.12335 -27.1869 7.23222 -0.23524 -27.2218 7.58881 --0.48757 -27.5351 8.20561 --0.006572685 -26.6311 8.53369 -0.716113 -26.635 9.18025 -0.77614 -27.1397 10.0469 -1.05652 -26.4782 10.7392 -0.656988 -25.9826 11.4098 --0.216678 -25.4904 11.557 --0.481458 -25.4373 12.4948 -0.03084727 -25.2949 13.2875 --0.573587 -25.9575 13.6867 --0.200951 -26.6732 14.2632 --0.733612 -27.5667 14.4088 --0.233464 -27.5595 15.2468 --1.1828 -27.4525 15.6123 --1.12796 -27.4415 16.5979 --0.502434 -27.7334 17.3217 --0.700554 -27.3487 18.2064 --1.00912 -26.6588 17.539 --0.987297 -26.1222 18.3746 --1.59682 -25.3207 18.0438 --1.62191 -25.0287 17.0786 --2.10594 -25.2279 16.2842 --1.60907 -24.6897 15.639 --0.876122 -24.1887 15.2298 --1.44249 -24.1263 14.4007 --0.56479 -23.7399 14.1555 -0.110963 -23.5695 14.8308 -1.06158 -23.272 14.5201 -1.4566 -24.1711 14.4872 -2.37447 -24.4431 14.1512 -2.63715 -23.891 14.9731 -3.46508 -23.3658 14.543 -2.96624 -22.7441 13.9468 -3.76553 -23.334 13.6281 -3.79808 -24.2525 13.2187 -3.52321 -24.0009 12.2259 -2.584 -23.6272 12.4786 -1.67907 -23.4555 12.6389 -1.1521 -23.494 13.4485 -1.11797 -24.3445 12.8297 -1.54844 -24.463 11.9369 -1.61891 -24.8841 11.0267 -2.53561 -25.2605 11.344 -2.78562 -25.5501 10.427 -3.76353 -25.6907 10.5259 -3.55617 -25.2277 9.58969 -3.36987 -24.8313 8.67574 -4.14012 -25.1806 8.07 -5.14181 -24.8987 7.87121 -5.9522 -25.4974 8.04003 -6.85831 -25.3212 8.53151 -6.86585 -26.2808 8.60469 -6.44395 -27.1857 8.3371 -6.33149 -27.9985 8.89513 -6.85272 -28.7764 9.26474 -6.62253 -28.1513 10.0319 -5.75778 -28.4818 9.90541 -5.38957 -27.8654 10.5222 -4.62468 -27.7613 9.78821 -3.94717 -27.963 9.12652 -3.93444 -26.9711 9.13797 -3.5934 -27.0736 8.20688 -3.42462 -26.7948 7.2389 -4.06156 -27.0662 6.50515 -3.28864 -27.1677 5.90157 -2.46353 -27.8413 6.17879 -1.93009 -27.5067 5.43119 -1.59997 -28.276 5.90894 -0.83552 -28.9152 6.26924 -1.24913 -29.5007 6.99391 -1.29642 -30.4602 7.08401 -1.49843 -30.114 7.99986 -2.30709 -29.6166 8.27328 -1.57615 -29.3501 8.9327 -1.61161 -28.7752 9.73419 -2.12376 -28.071 10.167 -1.63044 -28.0531 11.0027 -0.734307 -27.9152 10.6489 -0.807459 -28.3035 11.5567 -0.461584 -27.6263 12.2163 -1.35438 -27.8603 12.5701 -1.28963 -26.8496 12.3417 -2.01349 -27.1638 11.7205 -2.46607 -26.4398 12.1324 -1.93959 -25.8992 12.7972 -2.3566 -26.2365 13.6592 -3.33544 -26.2754 13.6219 -4.08726 -26.0701 14.2603 -4.20604 -26.9552 14.7261 -4.70396 -26.2083 15.3324 -5.65204 -26.0619 15.6366 -5.54673 -25.6003 16.5173 -5.54423 -24.614 16.6007 -5.83167 -24.7577 15.6306 -5.20853 -24.082 15.1549 -6.1222 -24.058 14.9134 -6.66397 -23.5562 14.1941 -6.68759 -23.04 15.116 -6.32235 -23.0095 16.0716 -6.13542 -22.0236 16.323 -6.78645 -22.0278 17.049 -6.33427 -22.6708 17.7244 -6.06887 -23.3432 18.4467 -5.32258 -23.4648 19.1422 -4.37887 -23.7634 19.4548 -3.8784 -24.5617 19.2538 -4.27229 -24.7232 20.1783 -3.42339 -24.3393 20.5526 -3.36913 -25.3153 20.3022 -2.87804 -25.5863 21.1708 -2.09713 -25.8004 21.7505 -2.43605 -26.3985 20.9227 -3.1334 -26.8931 20.4288 -4.10975 -26.6882 20.3058 -3.85087 -26.2267 19.4088 -2.90517 -26.5396 19.2663 -2.29152 -25.7341 19.1811 -2.92481 -24.9178 19.0206 -2.38267 -24.1762 19.4055 -2.94325 -23.7052 18.8028 -3.24194 -22.8151 18.4434 -3.82621 -22.7165 17.5647 -3.41857 -22.1278 16.8592 -2.54716 -21.846 16.4648 -2.09006 -22.536 15.859 -1.45522 -22.2497 16.5675 -1.68968 -23.1552 16.8379 -0.887876 -23.7107 16.6331 -0.399985 -22.9812 17.0319 --0.31213 -22.3248 16.8222 -0.163992 -22.7612 16.0343 -0.174185 -22.1584 15.2372 --0.810391 -21.8673 15.1964 --0.48581 -22.0679 14.3025 --1.3678 -22.4179 13.7687 --1.1562 -21.6924 13.147 --0.78409 -20.8726 13.575 -0.09470097 -21.3602 13.5353 -0.777126 -21.9583 13.7832 -0.44622 -22.7062 13.2566 --0.03000863 -23.3829 12.7188 --0.610865 -23.7343 12.0372 --1.55232 -24.1415 12.1249 --2.30107 -24.3469 11.5733 --2.523 -24.5548 12.5104 --2.58265 -24.3953 13.4867 --2.83629 -23.497 13.3208 --2.25993 -23.4314 14.1756 --2.13969 -22.7912 14.9809 --2.15603 -23.3361 15.8462 --2.79124 -23.2592 16.6183 --3.59935 -23.6207 17.0977 --3.89708 -23.5245 18.059 --3.3101 -22.747 17.9856 --2.44118 -22.3407 18.0574 --2.15803 -21.4529 18.0049 --1.90881 -21.0118 18.8369 --1.13707 -21.5799 18.9824 --0.484177 -21.4616 19.7388 -0.01251117 -21.727 20.5728 -0.161859 -22.6651 20.8715 --0.03410003 -23.6637 20.9497 -0.52687 -24.5226 21.0192 -0.532925 -25.442 21.5028 --0.472655 -25.446 21.4809 --1.37446 -25.7227 21.1811 --1.46507 -25.8269 22.1564 --1.2881 -24.8042 22.0565 --1.62893 -24.4157 21.1819 --1.85474 -25.0453 20.3475 --2.36318 -25.8979 20.1873 --3.16894 -25.2585 20.4277 --3.57156 -24.4207 20.4528 --4.54503 -24.4209 20.2405 --5.52895 -24.3369 20.3074 --6.37144 -24.9365 19.9056 --6.9838 -24.5353 19.2033 --7.24008 -23.5232 19.2774 --7.07351 -22.6728 18.7672 --8.02285 -22.4234 18.8033 --8.23905 -23.3358 19.0896 --9.14556 -23.6939 19.0285 --8.73742 -24.5376 18.6243 --9.51019 -25.2223 18.718 --9.70246 -26.1939 18.6072 --10.708 -26.3182 18.7596 --11.6716 -26.4342 18.3661 --12.4937 -27.081 18.4881 --11.9714 -27.8286 18.9425 --11.5439 -28.6414 19.2627 --11.4074 -29.1572 20.089 --10.4892 -29.3092 20.3638 --10.5159 -29.0347 19.4368 --10.5257 -30.02 19.3037 --10.6489 -29.6384 18.3807 --11.0138 -28.9419 17.7084 --10.1331 -28.7683 18.3149 --9.3416 -28.5523 17.6763 --9.6858 -28.0625 16.9398 --9.24671 -27.7551 16.14 --9.54019 -27.8586 15.2271 --10.1879 -27.2647 15.7918 --10.0849 -26.8799 16.7249 --9.31915 -26.5037 16.2415 --8.97102 -26.6635 15.2804 --9.14834 -26.2854 14.3889 --8.23188 -26.3753 14.4552 --7.84262 -27.2627 14.7027 --8.06001 -27.8947 14.0239 --7.45887 -28.5814 14.3882 --7.00771 -28.6853 13.5042 --6.53022 -28.1486 12.8046 --5.62054 -28.2274 13.3704 --5.06215 -27.7064 12.6767 --5.81477 -26.9588 12.6801 --5.14186 -26.7293 11.8991 --5.03935 -26.3616 12.8136 --4.9154 -26.3598 13.7381 --4.08197 -26.0099 14.2226 --3.46725 -25.4384 14.8404 --4.27884 -24.9136 14.7485 --5.10321 -24.8342 15.27 --4.42001 -24.4131 15.8104 --4.79508 -24.4356 16.7017 --5.53575 -23.7539 17.033 --5.7501 -23.6396 18.0262 --5.94048 -22.6733 17.98 --6.52284 -22.9874 17.2244 --6.44533 -22.2642 16.5577 --7.15121 -21.8054 16.0598 --6.72604 -20.9542 16.5032 --7.46794 -20.5757 15.9841 --7.19369 -19.8468 16.5603 --7.88099 -20.1815 17.2086 --7.60257 -19.6976 17.9871 --6.74804 -19.4884 18.4008 --6.03555 -19.7087 18.9722 --5.38873 -19.1204 19.3274 --5.78765 -18.318 18.8767 --5.06561 -17.8807 19.4545 --4.25904 -17.2328 19.2205 --3.92603 -16.5096 19.8651 --3.1054 -15.8943 19.6587 --2.64585 -16.6987 20.12 --3.28847 -16.8075 20.826 --3.7815 -17.6139 21.1534 --4.44437 -17.1303 20.6506 --5.13194 -16.4811 21.0998 --5.70077 -16.4709 20.3017 --6.51383 -15.8338 20.1565 --7.46278 -15.5791 20.0643 --7.27834 -15.6984 19.0724 --6.78736 -16.4565 18.6168 --6.44325 -15.6733 18.1997 --5.93119 -14.8477 18.4148 --5.39244 -13.9372 18.3976 --5.71618 -13.5547 19.2177 --5.50961 -12.5173 19.1616 --5.25301 -12.0544 18.3319 --4.53676 -11.6754 17.8329 --4.85151 -11.9309 16.9261 --5.03605 -12.6697 16.2686 --5.87721 -13.2378 16.0872 --6.41311 -13.2366 16.8715 --7.23485 -12.6469 17.2036 --7.42276 -13.2718 17.858 --7.8791 -14.2312 17.8216 --8.79398 -13.8059 17.6695 --9.30439 -14.4913 17.084 --9.09481 -13.635 16.5333 --9.72135 -13.9192 15.7891 --10.4781 -13.3417 15.5439 --10.6267 -13.9545 16.2763 --11.5079 -14.2793 16.7263 --11.1142 -14.6404 17.5589 --10.528 -14.7966 18.3273 --9.70582 -15.2743 18.5442 --10.1866 -16.2123 18.4838 --10.165 -17.0995 19.0494 --11.0962 -17.4082 19.3316 --10.4385 -18.0636 19.2244 --11.298 -18.6121 19.2929 --11.2919 -18.3803 20.3298 --10.6828 -18.4118 21.1192 --10.7422 -17.4101 21.0978 --11.2026 -17.4099 21.9795 --12.1396 -17.1143 21.7081 --12.4634 -16.5833 22.473 --12.5368 -15.5895 22.6296 --11.5426 -15.7873 22.5737 --11.8052 -15.9041 21.6364 --11.2329 -16.1212 20.8557 --10.7455 -16.132 20.041 --11.6815 -16.2169 19.7123 --12.0337 -16.1453 18.7399 --12.6742 -16.5683 18.1314 --12.0149 -16.8951 17.393 --12.438 -16.3624 16.7644 --11.5579 -16.6103 16.3077 --10.6908 -16.2303 16.5427 --10.0058 -15.6926 16.8669 --9.19448 -15.968 16.2911 --9.44073 -15.7699 15.3374 --9.67662 -16.6259 14.8305 --10.3851 -16.3487 14.2622 --10.8591 -16.4952 13.3854 --11.5681 -17.2469 13.6592 --11.9074 -18.1433 13.8545 --11.8994 -18.381 12.9376 --11.4135 -18.4116 12.1058 --10.8809 -17.9966 12.81 --10.2183 -18.6004 13.3459 --9.86835 -19.1208 14.1503 --8.87507 -19.144 13.9304 --8.05983 -18.578 13.9249 --8.09784 -17.7121 14.4711 --8.60621 -16.807 14.6001 --8.4019 -17.1634 15.4354 --7.62568 -16.4589 15.5323 --7.66705 -15.8741 16.3795 --7.60255 -16.1253 17.365 --7.76913 -17.1362 17.3297 --7.54774 -17.6674 18.131 --7.98511 -17.1014 18.8467 --7.28034 -17.1813 19.5231 --7.96595 -17.9258 19.5959 --8.26694 -17.7012 20.5269 --8.05197 -18.1396 21.4358 --7.30349 -17.5781 21.1136 --7.28509 -17.449 22.091 --7.58323 -16.9566 22.892 --7.5624 -16.3028 22.0871 --7.07354 -15.7103 22.6975 --7.76889 -15.4759 23.4416 --8.2801 -15.6595 24.3045 --8.19737 -16.0739 25.2486 --8.04954 -17.0596 25.3942 --8.51606 -17.8368 25.7287 --8.62742 -18.4899 26.5581 --9.38812 -18.2545 27.1518 --8.75255 -18.8434 27.599 --8.66947 -19.7066 27.1025 --8.35385 -20.7039 27.2569 --8.5254 -20.6776 26.3212 --9.16916 -21.3531 26.0486 --9.68347 -20.5781 25.6684 --9.93035 -20.9536 24.7293 --9.31292 -21.4752 24.0775 --9.11485 -20.781 23.3248 --8.65679 -20.2238 24.0518 --7.66083 -20.016 23.9571 --7.91193 -19.0385 23.8127 --7.6372 -18.5029 24.5857 --8.27473 -19.0409 25.1389 --7.68575 -19.7244 25.6739 --6.68931 -19.6899 25.4424 --6.8236 -20.6117 25.9194 --5.86874 -20.1621 26.0383 --5.47412 -20.5625 26.8344 --4.71573 -20.7621 26.1404 --4.56754 -19.7668 26.3823 --3.98006 -20.2297 27.0652 --3.92964 -19.2061 26.9898 --4.89529 -18.9113 27.0637 --5.10632 -17.9097 27.1824 --5.5715 -17.2045 26.6137 --4.84944 -16.7634 26.1001 --3.94242 -16.6438 25.7508 --3.14103 -16.4021 25.2192 --3.35132 -15.7486 25.9304 --2.76775 -15.3024 25.2748 --2.17604 -14.5139 25.1945 --1.70435 -13.895 24.5228 --1.26579 -14.5957 23.966 --0.48509 -14.7577 23.431 --0.272772 -15.4431 24.1348 -0.103813 -15.5876 25.0554 --0.369081 -14.7419 25.2415 --1.07511 -14.5062 25.8214 --1.08398 -15.5327 26.0883 --2.05371 -15.324 26.3184 --2.45094 -15.1741 27.2699 --2.61954 -15.0977 28.2162 --2.97413 -15.4522 29.1344 --3.06894 -15.9939 29.931 --2.61721 -16.776 29.5453 --3.23666 -16.4799 28.8108 --2.73721 -16.3844 27.944 --3.59764 -15.9838 27.7563 --3.83091 -15.3349 26.9642 --3.68725 -14.3879 26.6733 --3.57378 -13.4284 26.3879 --3.74693 -12.4219 26.273 --3.99801 -12.4045 25.2997 --4.73538 -13.138 25.0926 --5.04249 -13.6616 25.9451 --5.08535 -14.4448 26.5524 --5.75517 -14.0775 27.0102 --5.59186 -13.617 27.8681 --5.20866 -14.6125 27.9267 --6.11328 -14.9814 28.073 --6.39469 -14.2661 28.7306 --7.0818 -13.5561 28.4887 --6.44385 -13.2595 27.8282 --7.42289 -13.2061 27.5456 --7.94154 -14.0528 27.4468 --7.64038 -13.9516 26.5447 --8.18159 -14.0816 25.6834 --8.63178 -14.5505 24.9002 --9.43736 -14.7685 24.396 --9.76875 -15.5633 23.9243 --10.1182 -16.3703 23.4132 --10.6146 -17.2777 23.4551 --11.2882 -17.9909 23.3277 --11.995 -18.2389 22.6706 --11.4503 -19.0615 22.5932 --11.232 -19.647 23.3482 --11.7662 -20.1125 22.6946 --10.9726 -20.7058 22.2877 --10.5666 -20.7442 21.365 --11.4259 -20.5239 21.4039 --11.9979 -19.6795 21.652 --12.7592 -18.9781 21.6011 --13.2415 -19.7656 21.3758 --13.1434 -19.2594 20.4534 --12.1236 -19.2168 20.44 --11.8405 -19.8443 19.7302 --12.5574 -20.0584 19.0178 --13.2557 -20.7334 19.3396 --14.2063 -20.8814 19.2499 --14.6876 -20.0991 19.6854 --14.2323 -20.0109 20.5348 --14.689 -19.8672 21.4413 --14.309 -19.1562 22.0289 --14.4431 -18.5881 22.9321 --14.3278 -19.5094 23.3333 --14.1228 -19.3539 24.3298 --14.5235 -20.0491 25.0076 --14.3519 -19.1686 25.3429 --14.2934 -19.5688 26.2989 --15.2791 -19.6515 26.4714 --15.2584 -19.3511 27.4474 --15.5372 -18.4223 27.1582 --15.513 -17.4517 27.2419 --14.9016 -16.7657 27.5097 --14.176 -16.3833 28.0416 --13.8883 -16.2869 28.8918 --14.6883 -16.8679 28.8448 --15.1372 -17.7551 29.122 --15.8524 -17.2092 28.5187 --16.3952 -16.5583 27.9363 --16.5391 -16.6507 26.9058 --16.7358 -15.7097 26.6077 --16.1617 -15.961 25.8889 --15.6037 -15.2783 26.2909 --15.3217 -14.9598 27.2333 --14.8587 -14.9614 28.1458 --15.0774 -14.1763 28.7593 --15.2979 -13.2778 29.0163 --16.0244 -12.7038 29.3932 --16.9587 -12.9738 28.9447 --16.7835 -12.0703 28.6068 --17.4411 -11.9027 29.4084 --17.8886 -11.5403 28.6411 --17.3513 -10.8472 28.2815 --16.8358 -10.4771 27.5794 --16.7526 -9.47209 27.6357 --16.6165 -8.46407 27.6533 --17.1518 -7.5669 27.811 --17.1646 -6.70497 27.3267 --16.4303 -6.02934 27.308 --16.4266 -6.54797 26.4411 --16.0054 -6.89585 25.6954 --15.0374 -6.84129 25.4815 --15.0911 -6.06164 26.0504 --14.4521 -5.40231 25.703 --13.9652 -4.55283 25.2846 --14.9797 -4.31418 25.4686 --14.9092 -4.07382 24.5592 --14.7151 -3.21017 24.9593 --14.5621 -2.4174 25.5106 --14.973 -1.89718 26.3119 --15.9683 -1.71531 26.3502 --16.9596 -1.47679 26.1897 --16.7071 -0.5897181 25.8218 --16.0002 -0.4847961 25.1537 --16.6024 -1.28446 24.9286 --17.0393 -1.74433 24.1344 --17.0457 -2.69663 23.863 --17.1312 -3.58911 24.3428 --16.6889 -4.00914 23.5284 --15.8246 -3.46588 23.6833 --15.67 -3.50121 22.7003 --16.427 -2.95036 22.3833 --17.0308 -3.49368 21.8502 --17.7311 -2.89337 21.4696 --18.737 -2.61047 21.2764 --18.275 -2.79591 20.3799 --18.8206 -3.64982 20.5265 --19.6051 -3.75862 19.8246 --20.3738 -3.61352 19.2042 --20.6824 -2.66151 19.3487 --21.4669 -3.03126 19.8227 --22.0037 -3.58308 20.534 --21.3179 -4.28817 20.583 --20.4879 -4.59355 21.0812 --20.6328 -4.30987 22.0609 --20.6024 -3.90417 22.9094 --21.2951 -4.02918 23.5881 --21.584 -4.67228 24.3601 --21.3234 -4.40695 25.2496 --20.375 -4.69147 25.1209 --19.7256 -5.4119 25.037 --19.1675 -5.1292 24.2648 --19.7328 -4.3966 23.9174 --19.7064 -4.95229 23.097 --19.7359 -5.09788 22.1259 --19.391 -4.75572 21.2171 --18.8103 -5.5442 21.2532 --18.4147 -6.30364 20.7949 --18.8577 -7.01715 20.2805 --18.5467 -7.50618 19.5048 --17.9568 -7.65583 20.2486 --17.487 -8.54174 20.4205 --16.7588 -8.98013 19.8326 --16.5758 -8.00815 19.5956 --16.2571 -7.0243 19.6966 --16.0143 -6.31483 18.9925 --15.2344 -6.00696 18.3795 --14.4323 -6.05816 17.8213 --15.2716 -6.30961 17.2729 --15.9724 -6.95308 17.2688 --16.8955 -6.59841 17.1697 --17.7682 -7.30675 17.2205 --18.5367 -7.49246 17.8403 --18.2989 -8.34145 17.3868 --17.337 -8.57548 17.1086 --16.5474 -8.93688 16.7022 --16.6185 -9.15321 17.662 --16.5483 -10.0871 17.2301 --17.1672 -10.7683 17.6011 --16.3082 -11.1802 17.7183 --15.9479 -11.6197 16.8738 --15.1189 -11.0084 17.0329 --14.7565 -11.9251 16.7229 --13.7592 -12.1883 16.905 --14.2061 -13.0513 16.5453 --14.9642 -13.0271 17.0654 --15.2854 -13.5587 16.3513 --15.8904 -14.0551 16.9848 --16.0984 -14.8679 16.4998 --16.8958 -15.3377 16.8462 --17.4431 -14.6573 17.3816 --17.8947 -13.835 17.1725 --18.8192 -13.9604 16.7034 --19.613 -13.5918 16.3105 --20.3084 -13.6606 16.9341 --20.2769 -14.6266 16.6566 --21.2026 -14.9576 16.8346 --21.3421 -15.259 15.9106 --21.8675 -14.5042 15.4322 --21.2252 -14.3667 14.6204 --20.2483 -14.3586 14.2852 --20.1064 -13.3779 14.3925 --20.1835 -13.0456 15.2669 --20.515 -12.3431 15.9907 --20.2812 -11.5879 15.462 --21.2773 -11.3453 15.0964 --21.7985 -10.6008 15.445 --21.4939 -10.7128 16.3995 --20.692 -10.2363 16.9441 --20.654 -9.77944 17.8815 --21.5376 -10.1128 18.1064 --22.0979 -10.9348 18.1857 --22.6792 -11.6444 18.6224 --22.5154 -12.2933 19.4096 --22.5723 -11.7236 20.2381 --23.2694 -12.1977 20.8684 --22.4455 -12.7398 20.9281 --23.1573 -13.1984 20.4309 --23.3559 -13.9609 19.7631 --23.2379 -13.2547 19.1031 --23.4759 -13.8726 18.3867 --24.4327 -13.8269 18.656 --25.4578 -13.6325 18.8294 --25.5707 -13.6451 19.8314 --24.9504 -12.9648 20.2063 --25.1186 -12.0285 20.4371 --25.9551 -11.5178 20.3335 --25.876 -10.9292 21.0863 --25.2456 -10.4434 21.6051 --24.9783 -11.4033 21.5771 --24.4422 -12.192 21.7103 --23.6387 -11.5575 21.7145 --23.4415 -10.8955 20.9646 --23.0785 -10.461 21.8559 --23.1605 -9.87577 22.6797 --23.0962 -10.4397 23.4798 --22.6508 -11.1436 22.9126 --21.876 -11.4645 23.4086 --21.7159 -11.6546 24.3664 --21.2289 -12.3501 24.8992 --20.9433 -11.468 25.3777 --21.4905 -10.7767 25.8702 --21.303 -10.5342 26.7716 --20.433 -10.9788 26.8105 --20.1955 -10.2023 26.1829 --19.4408 -10.3201 26.8463 --19.0637 -9.44911 27.1705 --19.5797 -8.90732 26.4761 --20.497 -8.6222 26.6891 --20.7885 -7.82599 26.2452 --21.4229 -7.92819 25.425 --21.7291 -7.05132 25.0931 --22.4997 -7.40124 25.683 --22.6616 -7.59947 24.7542 --22.5917 -7.12027 23.9675 --22.4931 -7.4293 22.9852 --23.2204 -7.22561 22.3092 --22.7929 -6.70239 21.5699 --22.7681 -6.3387 20.6226 --23.4158 -6.76184 19.9514 --23.3657 -5.80011 19.8908 --23.8214 -5.03201 19.5487 --24.2249 -5.57196 18.8657 --24.8174 -5.87683 19.675 --25.5617 -5.95881 20.2926 --24.9291 -5.93948 21.0136 --24.0678 -5.71726 21.4522 --23.7052 -5.66963 22.3666 --23.071 -5.13882 21.9123 --22.9869 -5.02625 22.9209 --22.3019 -5.75401 22.8445 --21.5147 -6.27022 23.0202 --20.8394 -6.72651 23.6688 --20.303 -7.46143 24.0319 --19.3662 -7.30051 24.4012 --19.4187 -7.23002 25.3772 --18.6602 -7.79517 25.0335 --18.1273 -8.58633 25.0186 --17.3517 -8.9683 24.5408 --17.0837 -9.64125 23.7853 --16.1265 -9.96092 24.0671 --15.3586 -9.4639 23.7846 --15.624 -9.09088 24.6663 --15.8706 -8.26117 24.1895 --16.2806 -7.55833 24.6397 --16.2503 -7.04426 23.8273 --16.1328 -6.62698 22.8536 --16.8318 -6.23575 22.2791 --16.8299 -5.34595 21.8877 --15.9808 -4.87865 21.863 --15.4175 -5.65394 22.0081 --15.0505 -6.44001 22.4856 --14.84 -5.72865 23.0758 --13.8677 -6.15882 23.0146 --13.1397 -5.98502 22.282 --13.0941 -5.12391 21.793 --13.5292 -5.67529 21.044 --13.7913 -6.60061 21.0412 --13.6184 -7.23404 20.2868 --13.1319 -7.88142 20.9542 --12.3106 -7.98622 21.4035 --12.1476 -7.80767 22.3451 --12.3106 -8.33743 23.1602 --11.3976 -8.19743 23.4937 --10.6271 -7.77336 23.0571 --11.2756 -6.9686 22.9895 --12.3022 -6.74315 22.9404 --12.8889 -7.44288 23.2993 --12.1911 -6.94348 23.9019 --11.522 -7.4256 24.4598 --10.8649 -7.58938 25.1334 --10.8823 -8.45499 24.7193 --9.92946 -8.64666 24.8669 --10.0608 -9.18774 25.7178 --9.26556 -9.6382 25.3365 --8.475 -9.34272 25.8805 --8.87636 -8.43431 25.9445 --8.54313 -8.44303 25.0122 --8.68253 -7.54128 25.3381 --8.5132 -7.146 24.3579 --9.35516 -6.59228 24.4788 --8.84671 -6.39116 23.6097 --7.99895 -6.35855 23.0846 --7.88448 -6.88183 22.19 --6.89793 -6.75182 21.8784 --6.26864 -6.99816 22.6544 --6.68149 -7.77815 22.9729 --7.3633 -8.06454 23.6666 --7.97337 -7.39204 23.2191 --8.63881 -7.92766 23.661 --8.99322 -8.76848 24.095 --9.76219 -9.4128 24.0899 --9.72335 -10.2925 23.6721 --10.5807 -10.7911 23.7854 --10.9255 -10.7031 24.7423 --10.5605 -10.4276 25.6299 --10.6524 -10.427 26.6021 --10.7348 -11.4241 26.3535 --11.1754 -12.3096 26.5236 --11.3409 -12.2899 25.4973 --11.0069 -13.0497 24.8685 --9.99027 -13.0507 25.0812 --9.43625 -12.2813 24.7316 --8.64563 -12.4617 25.2939 --8.55912 -13.1647 24.568 --8.56346 -13.3295 23.5321 --8.07098 -13.5159 22.661 --7.75684 -12.5524 22.8464 --7.78074 -11.5666 22.7628 --8.6118 -11.2963 22.3509 --7.96638 -10.4891 22.3557 --8.72854 -10.157 22.8887 --9.58592 -9.99251 22.368 --9.54366 -9.85945 21.3744 --8.62648 -9.41592 21.0322 --8.72938 -10.3802 21.3882 --7.84309 -10.6841 21.1092 --7.89715 -10.112 20.3013 --7.01173 -9.67758 20.638 --6.25085 -9.31552 21.1516 --6.77076 -8.44659 21.2927 --6.58973 -8.54534 20.3003 --6.52735 -7.98891 19.4617 --6.77199 -7.62752 18.5687 --6.95144 -7.00528 19.3177 --6.69129 -6.03699 19.4183 --5.9621 -5.98704 20.2022 --5.25744 -5.3858 19.6458 --5.87893 -5.20311 18.8712 --6.47162 -4.47113 18.5365 --6.88199 -3.91654 17.8393 --7.23761 -4.80785 17.5495 --8.12624 -4.51024 17.9324 --9.07345 -4.75816 18.1272 --9.66788 -5.51897 17.7675 --10.5639 -5.08309 17.5697 --10.0731 -4.76253 18.4181 --10.1913 -4.7029 19.4439 --10.6915 -5.51886 19.416 --10.0917 -6.15035 19.8272 --9.50178 -6.88919 20.1233 --8.52426 -7.14324 19.7996 --8.45161 -6.97396 18.7867 --8.81078 -7.07562 17.8277 --8.38704 -7.76464 17.2272 --8.80422 -7.62946 16.3327 --8.39979 -7.93653 15.4825 --8.05114 -8.82905 15.4812 --8.28114 -9.75574 15.1497 --8.97959 -9.36762 14.5247 --9.89542 -9.34574 14.871 --9.73039 -8.91341 15.7845 --10.3752 -8.87255 16.5613 --10.3599 -7.86416 16.3597 --11.3265 -7.84972 15.8942 --12.3186 -7.72608 16.2106 --12.9499 -6.92321 16.2028 --12.7351 -7.15484 17.186 --12.8097 -7.89174 17.9096 --12.7746 -7.91037 18.9275 --13.5501 -8.56062 18.8628 --14.3495 -8.80163 19.2871 --14.9009 -9.14188 20.0401 --14.5734 -9.85185 20.7145 --13.8939 -10.048 20.0459 --13.3633 -10.4018 19.1655 --12.4734 -10.7407 18.7963 --12.0398 -11.6115 18.8743 --12.4961 -11.6901 19.7345 --13.1879 -12.2574 20.2301 --13.9948 -12.1687 19.8259 --14.539 -12.1786 20.6512 --15.2155 -12.105 21.3049 --14.4407 -11.4568 21.5728 --14.9724 -10.6056 21.3467 --15.055 -10.6173 22.3641 --14.9821 -11.4167 22.8041 --15.94 -11.372 23.1827 --15.974 -12.2738 22.7926 --16.2737 -13.1435 23.1906 --17.1505 -13.0583 22.8491 --17.023 -14.018 22.7491 --16.9612 -14.9577 22.3334 --16.6308 -15.6678 22.8782 --16.543 -15.4906 23.8701 --15.6579 -15.2354 23.6288 --15.3509 -14.233 23.7797 --14.5266 -13.8087 24.1113 --13.619 -13.6441 23.6613 --13.4555 -12.7003 23.7173 --14.0966 -11.9588 23.7972 --14.4793 -12.2022 24.6443 --15.4839 -12.3055 24.9095 --15.8294 -11.3123 24.9249 --15.4906 -10.4806 25.4167 --14.7888 -9.90048 25.1738 --14.8462 -10.4824 24.3447 --13.8945 -10.2966 24.6139 --13.3354 -10.6145 25.4171 --13.5112 -9.60895 25.2843 --12.6915 -9.31112 24.8737 --12.0937 -9.68026 25.633 --12.1601 -10.2951 26.3733 --11.8913 -10.5554 27.3399 --12.6401 -11.2411 27.111 --12.7128 -11.8584 26.3429 --13.0572 -12.6683 25.8101 --12.7667 -13.07 26.7037 --13.7584 -13.1668 26.9926 --13.3018 -13.2807 27.85 --13.7195 -12.7147 28.4569 --14.1759 -12.2872 29.2316 --13.6923 -11.4739 28.8769 --14.4353 -11.3904 28.1861 --14.6913 -10.4763 27.9851 --13.9752 -9.90171 28.2723 --12.9442 -9.9411 28.1352 --12.776 -9.98031 29.0935 --12.7506 -10.1391 30.0842 --12.592 -10.8268 30.7909 --12.4352 -10.5791 31.729 --12.706 -9.72422 31.2908 --12.4446 -8.84752 31.7444 --12.4602 -7.89314 31.4568 --11.8107 -7.82755 30.6483 --11.4676 -6.85624 30.7978 --11.2739 -6.17709 30.1011 --10.3384 -6.47646 29.9639 --10.8872 -7.25832 29.5934 --10.7392 -7.92567 30.3007 --10.9245 -8.52177 29.5084 --10.4337 -8.11911 28.7592 --10.5782 -8.1771 27.7933 --11.3223 -8.11876 27.1622 --11.1668 -7.47903 26.4067 --11.8484 -6.97418 25.9909 --12.7121 -6.95536 26.4379 --12.2262 -6.11749 26.6943 --12.7724 -5.32829 27.0418 --13.0548 -4.65336 26.3032 --13.1012 -4.18886 25.3584 --12.4986 -4.75048 24.8162 --11.7017 -4.53946 24.2716 --12.0264 -3.64389 24.055 --12.0688 -3.92831 23.0334 --12.0435 -3.14987 22.4682 --11.3999 -2.6444 23.0745 --11.4227 -2.59358 24.0787 --11.3753 -2.4753 25.0866 --12.2667 -2.06435 24.8185 --12.5848 -1.81631 23.8717 --12.0096 -1.68228 23.1234 --11.9091 -1.86169 22.1114 --11.0285 -2.25799 22.1598 --10.559 -1.57914 21.5817 --10.8128 -2.06642 20.7531 --10.4803 -3.02095 20.5875 --10.401 -3.59043 19.7656 --11.1343 -4.26348 20.0563 --12.0449 -4.4754 20.3364 --11.8838 -3.45458 20.6074 --12.4225 -2.91007 21.2617 --13.019 -2.74261 22.0016 --13.1923 -3.26322 22.7933 --14.2001 -3.46362 22.7229 --14.4232 -2.94191 21.9151 --14.9467 -3.18348 21.0548 --14.8441 -4.09531 20.7972 --15.5072 -3.69947 20.1486 --15.7368 -4.23401 19.3423 --16.1448 -4.05363 18.4323 --15.8052 -4.80459 17.8201 --16.3903 -5.46796 17.4357 --17.2901 -5.38252 17.1133 --18.0764 -5.23962 17.7126 --18.6074 -6.03023 17.9997 --19.2671 -6.6645 18.0932 --19.9199 -7.38276 17.883 --20.2001 -7.98733 18.6157 --19.8692 -8.67504 18.0391 --19.5243 -8.7733 19.0198 --20.3166 -9.23116 19.4277 --20.0842 -10.2228 19.5742 --19.4385 -10.2009 18.8354 --19.3343 -10.2716 17.8946 --19.1319 -11.0613 17.2941 --18.4564 -11.164 16.5692 --17.4024 -11.1156 16.6734 --17.3879 -11.131 15.6775 --17.9397 -10.4549 15.2394 --17.8559 -10.5041 14.2974 --17.9709 -11.3806 13.9071 --17.3818 -11.961 13.2727 --16.5816 -12.5189 13.7007 --15.7899 -12.0165 14.0791 --14.8625 -12.0951 13.8824 --14.8263 -11.153 13.702 --15.4132 -10.6632 12.9975 --15.9967 -11.3467 12.5275 --16.2252 -11.0667 11.5492 --15.4034 -10.4851 11.2336 --15.7317 -9.8602 10.4954 --16.3598 -9.79076 9.69623 --16.6558 -9.47758 8.86158 --16.9034 -8.51422 9.16669 --17.1514 -8.18166 10.0722 --17.9136 -7.65713 9.7389 --18.4221 -7.54334 8.89693 --18.9739 -7.35429 8.04365 --19.5353 -7.78264 7.34318 --18.5828 -7.98184 7.05121 --17.5422 -8.01225 6.88422 --17.4067 -7.04716 6.9567 --17.7364 -6.22406 6.40823 --17.6647 -7.15582 5.95328 --18.0995 -7.3024 5.15454 --19.123 -7.40957 5.258 --19.3571 -8.4383 5.1358 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7.54206 --25.8092 -15.1807 7.13748 --26.5197 -15.901 7.27795 --27.0284 -16.0673 8.10792 --26.6683 -15.1575 8.33945 --26.0209 -14.4598 8.66714 --25.7611 -13.7258 9.31001 --25.4286 -13.9632 10.2178 --25.6033 -14.7569 9.7819 --24.7775 -15.0775 9.2928 --24.7076 -15.8936 8.8172 --24.1289 -16.5151 9.42323 --24.3925 -17.1213 10.1547 --23.5673 -17.6156 10.0587 --22.6976 -18.1315 10.0034 --22.2642 -17.9675 9.12324 --22.8581 -18.5158 8.59345 --22.1849 -19.2428 8.42504 --23.0899 -19.243 7.95142 --24.0782 -19.3861 7.72719 --24.0992 -20.1718 7.02174 --24.4663 -20.899 7.61354 --24.1845 -21.9016 7.82978 --23.1899 -21.7722 7.61118 --22.8199 -21.9008 6.75469 --22.4817 -20.9476 6.61434 --23.2397 -20.8565 5.96029 --24.1189 -21.3763 5.81774 --24.1471 -22.2542 5.33011 --23.2495 -22.5661 5.07807 --22.2767 -22.3499 5.1588 --22.236 -21.603 4.43457 --22.1575 -21.1807 5.42874 --21.2758 -20.7228 5.74039 --21.7909 -19.892 5.69952 --21.662 -19.6551 4.71008 --21.8475 -19.0744 3.97977 --21.9095 -18.4841 4.80406 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3.65093 --0.04862893 -18.6448 4.1154 -0.160754 -19.1816 3.32306 -0.432145 -20.0162 2.86337 -1.35828 -19.9421 3.20509 -0.918236 -20.851 3.25794 -1.00792 -21.6939 3.71865 -0.01846787 -21.9635 3.63551 --0.03478893 -22.8796 3.965 --0.44018 -23.3375 4.74781 --1.29316 -23.6069 5.09817 --1.4422 -23.8758 4.1608 --2.18571 -24.2742 3.69094 --2.84799 -23.7683 4.21335 --2.42618 -22.9348 3.90019 --2.46041 -23.2094 2.95356 --2.39758 -23.2739 1.94176 --2.98297 -22.9221 1.19968 --2.92175 -22.2346 0.5027861 --2.61479 -21.406 0.08836602 --1.72104 -21.5423 0.5203291 --1.36492 -20.7139 0.2088941 --0.681441 -21.3719 0.3890411 -0.221378 -21.737 -0.08934318 --0.01296833 -21.8795 0.8959241 -0.596142 -22.5959 0.6715991 -1.40294 -23.0858 0.4111251 -1.38058 -23.6248 -0.4516429 -1.35347 -24.6271 -0.3329969 -0.476824 -24.7115 0.2140341 --0.118841 -23.9082 0.1092351 -0.162551 -23.5464 0.9382481 --0.528495 -22.8752 0.7937701 --1.22243 -22.4509 0.1072601 --1.94009 -22.2481 -0.5394919 --2.14375 -23.1794 -0.9199809 --2.68979 -23.5751 -1.67526 --3.13772 -24.1382 -2.39865 --3.03463 -25.1308 -2.13476 --3.52823 -25.2435 -2.97538 --4.11751 -24.541 -2.92176 --4.98222 -25.145 -2.96032 --5.28442 -25.6283 -3.73908 --6.24526 -25.5695 -3.52539 --5.69793 -26.1943 -2.89561 --6.10714 -26.8499 -2.29479 --5.51818 -27.2647 -2.97214 --5.18347 -27.0796 -3.90706 --4.28836 -27.3998 -4.09418 --3.36446 -27.6429 -4.18591 --2.82066 -26.8267 -4.15093 --2.53327 -26.1742 -3.36111 --2.53883 -25.7304 -4.16075 --1.83245 -25.1139 -4.50631 --0.970865 -25.526 -4.44269 --1.28663 -26.2739 -3.85732 --1.59705 -27.0396 -4.42883 --1.52632 -27.7935 -5.0979 --0.800441 -28.4785 -5.12727 --0.744699 -28.3136 -6.13472 --0.720131 -29.1246 -6.65237 --0.629731 -28.78 -7.55645 --0.377451 -29.4107 -8.29517 --0.996488 -29.4598 -8.99045 --0.599697 -30.4016 -9.05727 --1.05784 -30.574 -9.88977 --0.277431 -31.1161 -10.1052 -0.408644 -30.4338 -10.2678 -0.978395 -29.7866 -9.76467 -1.29804 -30.5431 -9.27597 -1.76449 -30.7711 -10.1503 -2.72658 -30.573 -10.0078 -3.25293 -30.1211 -9.28215 -3.51152 -30.303 -8.42115 -3.31075 -29.2896 -8.29259 -2.46667 -29.6373 -8.74994 -2.01793 -29.7625 -9.58242 -1.81954 -28.8668 -9.90537 -2.65316 -28.6716 -9.44185 -2.33536 -27.7881 -9.76625 -3.34896 -27.4633 -10.0527 -3.97128 -27.7919 -10.8043 -4.30927 -26.8921 -11.1651 -4.7887 -26.0184 -11.3504 -5.70995 -26.1383 -11.3205 -6.10342 -26.3904 -12.1577 -5.41486 -27.146 -12.2684 -5.54559 -27.9474 -11.7159 -5.04998 -28.5559 -12.2761 -4.11678 -29.0272 -12.3376 -3.28746 -28.39 -12.1586 -2.77907 -28.9011 -12.8448 -2.71111 -28.2776 -13.6278 -2.54822 -28.9496 -14.3251 -3.32498 -28.3929 -14.7103 -4.30863 -28.4893 -14.4465 -5.15146 -27.9711 -14.1983 -5.91513 -27.4989 -13.7535 -6.60183 -27.5979 -14.4791 -7.30611 -28.0657 -15.0896 -7.61482 -28.5404 -15.9428 -6.72906 -29.0013 -16.1311 -6.57845 -29.3164 -17.1116 -5.7474 -29.6489 -17.5644 -5.21519 -30.3931 -17.9417 -4.76158 -29.5123 -17.877 -5.11433 -28.5404 -18.0793 -4.61588 -27.7529 -17.694 -4.30396 -27.9973 -16.7823 -4.87471 -28.7588 -17.0524 -4.37257 -29.4196 -16.515 -4.34907 -30.36 -16.7674 -3.71661 -31.1385 -16.8334 -3.18788 -31.4624 -17.6259 -3.09708 -30.8725 -18.4167 -2.63163 -30.0338 -18.7512 -1.81601 -29.8788 -19.3065 -1.39484 -28.9596 -19.4089 -1.64554 -27.9775 -19.4681 -2.59088 -27.7061 -19.6773 -3.53325 -27.469 -19.8316 -3.70637 -27.0416 -20.7882 -3.97953 -26.526 -21.6369 -4.00849 -25.6369 -22.0054 -4.67819 -24.9864 -22.411 -5.00228 -24.615 -23.2314 -5.30182 -25.4954 -23.6215 -5.18228 -25.8779 -24.57 -4.65137 -26.3726 -25.2504 -5.00133 -27.2703 -24.9781 -5.68137 -27.0381 -25.6138 -5.54698 -26.2542 -26.1818 -4.80806 -26.1418 -26.771 -4.78139 -25.1744 -27.0733 -5.18275 -25.2179 -28.0197 -5.64785 -26.1033 -28.3246 -5.11108 -26.9582 -28.3317 diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py deleted file mode 100755 index 796347bb0b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py +++ /dev/null @@ -1,301 +0,0 @@ -#!/usr/bin/env python - -err_msg = """ -Usage: - - generate_system_lt.py n < monomer_coords.raw > system.lt - -Example: - - generate_system_lt.py 30118 47 < coords.raw > system.lt - -Explanation: - ARGUMENTS: - n = total length of the polymer (in monomers) - L = the (average) length of each condensin interval (Poisson- - distributed) This is also 1/probability that each monomer - is a "condensin monomer". - - (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner, - and 47 = 200/4.25. Note that 128000 and 200 are for the 10nm model. - See the supplemental section of Naumova et al Science 2013, p 18.) - -""" - - -import sys -import random -from math import * - -# Parse the argument list: -if len(sys.argv) <= 2: - sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") - exit(1) -N=int(sys.argv[1]) -L=float(sys.argv[2]) -if len(sys.argv) > 3: - delta_x = float(sys.argv[3]) -else: - delta_x = 2.0 -if len(sys.argv) > 4: - x_offset = float(sys.argv[4]) -else: - x_offset = -((N-1.0)/2) * delta_x - - -coords = [[0.0, 0.0, 0.0] for i in range(0,N)] -lines = sys.stdin.readlines() -if len(lines) != N: - sys.stderr.write("Error: Number of lines in input file ("+str(len(lines))+")\n" - " does not match first argument ("+str(N)+")\n") - exit(1) -for i in range(0, N): - coords[i] = map(float, lines[i].split()) - -# Now calculate the box_boundaries: -box_bounds_min = [0.0, 0.0, 0.0] -box_bounds_max = [0.0, 0.0, 0.0] -for i in range(0, N): - for d in range(0, 3): - if i == 0: - box_bounds_min[d] = coords[i][d] - box_bounds_max[d] = coords[i][d] - else: - if coords[i][d] > box_bounds_max[d]: - box_bounds_max[d] = coords[i][d] - if coords[i][d] < box_bounds_min[d]: - box_bounds_min[d] = coords[i][d] - -# Now scale the box boundaries outward by 50% -box_scale = 1.5 -for d in range(0,3): - box_bounds_cen = 0.5*(box_bounds_max[d] + box_bounds_min[d]) - box_bounds_width = box_bounds_max[d] - box_bounds_min[d] - box_bounds_min[d] = box_bounds_cen - 0.5*box_scale*box_bounds_width - box_bounds_max[d] = box_bounds_cen + 0.5*box_scale*box_bounds_width - -# Now calculate the direction each molecule should be pointing at: -direction_vects = [[0.0, 0.0, 0.0] for i in range(0,N)] -for d in range(0, 3): - direction_vects[0][d] = coords[1][d] - coords[0][d] - direction_vects[N-1][d] = coords[N-1][d] - coords[N-2][d] -for i in range(1, N-1): - for d in range(0, 3): - direction_vects[i][d] = coords[i+1][d] - coords[i-1][d] - -# Optional: normalize the direction vectors -for i in range(1, N-1): - direction_len = 0.0 - for d in range(0, 3): - direction_len += (direction_vects[i][d])**2 - direction_len = sqrt(direction_len) - for d in range(0, 3): - direction_vects[i][d] /= direction_len - -# Now, begin writing the text for the system.lt file: - -sys.stdout.write( -""" -import "monomer.lt" # <-- defines "Monomer" -import "condensin.lt" # <-- defines "CondensinMonomer" - - -""" -) - - - -# Figure out which monomers are "Monomers" and which monomers are -# "CondensinMonomers" - -ic = 0 # count the number of condensins added so far -condensin_is_here = [False for i in range(0, N)] -for i in range(0, N): - #add_condensin_here = random.random() < (1.0 / L) - add_condensin_here = random.random() < (1.0 / (L-2.0)) - - # We do not allow condensin at successive sites separated by less than 2 - # subunits (the "L-2.0" above is to compensate for this) - if (((i > 0) and condensin_is_here[i-1]) or - ((i > 1) and condensin_is_here[i-2])): - add_condensin_here = False - - if add_condensin_here: - condensin_is_here[i] = True - ic += 1 -Nc = ic - - -ic = 0 -for i in range(0, N): - if condensin_is_here[i]: - sys.stdout.write("condensins["+str(ic)+"] = new CondensinMonomer.scale(0.5,0.8,0.8).rotvv(1,0,0,") - ic+=1 - else: - sys.stdout.write("monomers["+str(i)+"] = new Monomer.scale(0.5,0.8,0.8).rotvv(1,0,0,") - sys.stdout.write(str(direction_vects[i][0])+"," - +str(direction_vects[i][1])+"," - +str(direction_vects[i][2])+ - ").move(" - +str(coords[i][0])+"," - +str(coords[i][1])+"," - +str(coords[i][2])+")\n") - - #if condensin_is_here[i]: - # if i < N-1: - # sys.stdout.write("\n" - # "#(override the dihedral angle for this monomer)\n" - # "write(\"Data Dihedrals\") {\n" - # " $dihedral:twistor"+str(i+1)+" @dihedral:CondensinMonomer/TWISTOR $atom:monomers["+str(i)+"]/t $atom:monomers["+str(i)+"]/c $atom:monomers["+str(i+1)+"]/c $atom:monomers["+str(i+1)+"]/t\n" - # "}\n" - # "\n") - - - -sys.stdout.write( -""" - -# ---------------- simulation box ----------------- - -# Now define a box big enough to hold a polymer with this (initial) shape - -""" -) - - -sys.stdout.write("write_once(\"Data Boundary\") {\n" - +str(box_bounds_min[0])+" "+str(box_bounds_max[0])+" xlo xhi\n" - +str(box_bounds_min[1])+" "+str(box_bounds_max[1])+" ylo yhi\n" - +str(box_bounds_min[2])+" "+str(box_bounds_max[2])+" zlo zhi\n" - "}\n\n\n") - - -sys.stdout.write( -""" -# What kind of boundary conditions are we using? - -write_once("In Init") { - boundary s s s # <-- boundary conditions in x y z directions - #boundary p p p # <-- boundary conditions in x y z directions -} -# "p" stands for "periodic" -# "s" stands for "shrink-wrapped" (non-periodic) - - -# ---- Bonds ---- - - -write_once("In Settings") { - # 10nm model: - #bond_coeff @bond:backbone harmonic 100.0 1.0 - # 30nm fiber (4.25^(1/3)=1.6198059006387417) - bond_coeff @bond:backbone harmonic 100.0 1.6198059006387417 -} - - -""" -) - - -sys.stdout.write("write(\"Data Bonds\") {\n") - -# Old bond-loop was simple: -#for i in range(0, N-1): -# sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a $atom:monomers["+str(i+1)+"]/a\n") - -ic = 0 -for i in range(0, N-1): - #sys.stderr.write("i="+str(i)+", ic="+str(ic)+", Nc="+str(Nc)+"\n") - - # Figure out if the first atom in the bond pair - # belongs to a regular Monomer or a CondensinMonomer - if condensin_is_here[i]: - sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:condensins["+str(ic)+"]/a") - ic+=1 - else: - sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a") - - # Do the same thing for the second atom in the bond pair - if condensin_is_here[i+1]: - assert(ic coords.raw - -Example: - - interpolate_coords.py 30118 3.0 < coords_orig.raw > coords.raw - - # (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner. - # See the supplemental section of Naumova et al Science 2013, p 18.) - -""" - - -import sys -from math import * - -# Parse the argument list: -if len(sys.argv) <= 1: - sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") - exit(1) - -n_new = int(sys.argv[1]) - -if len(sys.argv) > 2: - scale = float(sys.argv[2]) -else: - scale = 1.0 - -coords_orig = [] - -lines = sys.stdin.readlines() - -for line in lines: - tokens = line.split() - if (len(tokens) > 0): - coords_orig.append(map(float, tokens)) - g_dim = len(tokens) - -n_orig = len(coords_orig) - -if n_orig < 2: - sys.stderr.write("Error:\n\nInput file contains less than two lines of coordinates\n") - exit(1) - -if n_new < 2: - sys.stderr.write("Error:\n\nOutput file will contain less than two lines of coordinates\n") - exit(1) - -coords_new = [[0.0 for d in range(0, g_dim)] for i in range(0, n_new)] - -for i_new in range(0, n_new): - I_orig = (i_new) * (float(n_orig-1) / float(n_new-1)) - i_orig = int(floor(I_orig)) - i_remainder = I_orig - i_orig - - if (i_new < n_new-1): - for d in range(0, g_dim): - coords_new[i_new][d] = scale*(coords_orig[i_orig][d] - + - i_remainder*(coords_orig[i_orig+1][d]- - coords_orig[i_orig][d])) - else: - for d in range(0, g_dim): - coords_new[i_new][d] = scale*coords_orig[n_orig-1][d] - - # print the coordates - for d in range(0, g_dim-1): - sys.stdout.write(str(coords_new[i_new][d]) + ' ') - sys.stdout.write(str(coords_new[i_new][g_dim-1]) + "\n") diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt deleted file mode 100644 index 9ef2b03984..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt +++ /dev/null @@ -1,84 +0,0 @@ -# This file contains the definition of a molecule named "Monomer". -# (This particular molecule contain only one atom, but that is up to you.) -# Later, multiple monomers can be connected together to build a molecule. - - - -Monomer { - - # atom-id mol-id(ignore) atom-type q x y z - - write("Data Atoms") { - $atom:a $mol @atom:A 0.000 0.00000 0.00000 0.00000 - } - - # (The x y z positions will be changed later with move commands - # You can spedify charge and other properties by changing the atom_style.) - - - - # atom-type mass - - write_once("Data Masses") { - @atom:A 1.0 - } - - # pairwise interactions (between non-bonded atoms): - # - # U(r) = 4*eps*((r/sig)^12 - (r/sig)^6) - # - # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0 - # - # atom-type atom-type pair_style epsilon sigma rcutoff - - write_once("In Settings") { - # I usually use sigma = 2^(-(1/6)), with a cutoff of 1 - #pair_coeff @atom:A @atom:A lj/cut 1.0 0.8908987181403393 1.0 - # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0 - # with a cutoff of 2^(1/6). Here we are trying to reproduce his results. - # 10nm fiber - #pair_coeff @atom:A @atom:A lj/cut 1.0 1.0 1.122462048309373 - # 30nm fiber (4.25^(1/2)=2.0615528128088303) - #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349 - # 30nm fiber (4.25^(1/3)=1.6198059006387417) - pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708 - } - -} # Monomer - - - - -# -------------------------------------------------------------------- -# -# At some point we need to specify which force-field styles we want. -# LAMMPS also allows you to customize the kinds of properties you want -# each atom to have (the "atom_style"), such as charge, molecule-id, dipole etc. -# I typically specify this here. Doing it this way means that all systems built -# from "Monomers" (ie which import "monomer.lt") share these atom-styles -# and force-field styles by default. You can override these settings later. - - -write_once("In Init") { - # Default styles for molecules built out of "Monomers" - units lj - atom_style full - - bond_style hybrid harmonic table linear 4001 - angle_style hybrid cosine - dihedral_style none - - # If you need angles, dihedrals and impropers, uncomment or replace: - # angle_style hybrid harmonic - # dihedral_style hybrid fourier - - pair_style hybrid lj/cut 2.5 - - # If you are using gpu acceleration uncomment these lines: - # package gpu force/neigh 0 0 1.0 - # pair_style hybrid lj/cut/gpu 4.0 - - pair_modify mix arithmetic - special_bonds lj/coul 1 1 1 -} - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat deleted file mode 100644 index 1bfb911c09..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat +++ /dev/null @@ -1,4011 +0,0 @@ -# This table contains the bond potential between condensin-anchors -# used by Imakaev in the Science 2013 (metaphase chromatin HiC) paper, -# two-stage model, during stage 2. -# -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = step(d-3) * abs(d-3) * 10 - -STAGE2 -N 4001 FP 0 0 EQ 0 - -1 0 0 0 -2 .05 0 0 -3 .10 0 0 -4 .15 0 0 -5 .20 0 0 -6 .25 0 0 -7 .30 0 0 -8 .35 0 0 -9 .40 0 0 -10 .45 0 0 -11 .50 0 0 -12 .55 0 0 -13 .60 0 0 -14 .65 0 0 -15 .70 0 0 -16 .75 0 0 -17 .80 0 0 -18 .85 0 0 -19 .90 0 0 -20 .95 0 0 -21 1.00 0 0 -22 1.05 0 0 -23 1.10 0 0 -24 1.15 0 0 -25 1.20 0 0 -26 1.25 0 0 -27 1.30 0 0 -28 1.35 0 0 -29 1.40 0 0 -30 1.45 0 0 -31 1.50 0 0 -32 1.55 0 0 -33 1.60 0 0 -34 1.65 0 0 -35 1.70 0 0 -36 1.75 0 0 -37 1.80 0 0 -38 1.85 0 0 -39 1.90 0 0 -40 1.95 0 0 -41 2.00 0 0 -42 2.05 0 0 -43 2.10 0 0 -44 2.15 0 0 -45 2.20 0 0 -46 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1874.5 -10 -3811 190.50 1875.0 -10 -3812 190.55 1875.5 -10 -3813 190.60 1876.0 -10 -3814 190.65 1876.5 -10 -3815 190.70 1877.0 -10 -3816 190.75 1877.5 -10 -3817 190.80 1878.0 -10 -3818 190.85 1878.5 -10 -3819 190.90 1879.0 -10 -3820 190.95 1879.5 -10 -3821 191.00 1880.0 -10 -3822 191.05 1880.5 -10 -3823 191.10 1881.0 -10 -3824 191.15 1881.5 -10 -3825 191.20 1882.0 -10 -3826 191.25 1882.5 -10 -3827 191.30 1883.0 -10 -3828 191.35 1883.5 -10 -3829 191.40 1884.0 -10 -3830 191.45 1884.5 -10 -3831 191.50 1885.0 -10 -3832 191.55 1885.5 -10 -3833 191.60 1886.0 -10 -3834 191.65 1886.5 -10 -3835 191.70 1887.0 -10 -3836 191.75 1887.5 -10 -3837 191.80 1888.0 -10 -3838 191.85 1888.5 -10 -3839 191.90 1889.0 -10 -3840 191.95 1889.5 -10 -3841 192.00 1890.0 -10 -3842 192.05 1890.5 -10 -3843 192.10 1891.0 -10 -3844 192.15 1891.5 -10 -3845 192.20 1892.0 -10 -3846 192.25 1892.5 -10 -3847 192.30 1893.0 -10 -3848 192.35 1893.5 -10 -3849 192.40 1894.0 -10 -3850 192.45 1894.5 -10 -3851 192.50 1895.0 -10 -3852 192.55 1895.5 -10 -3853 192.60 1896.0 -10 -3854 192.65 1896.5 -10 -3855 192.70 1897.0 -10 -3856 192.75 1897.5 -10 -3857 192.80 1898.0 -10 -3858 192.85 1898.5 -10 -3859 192.90 1899.0 -10 -3860 192.95 1899.5 -10 -3861 193.00 1900.0 -10 -3862 193.05 1900.5 -10 -3863 193.10 1901.0 -10 -3864 193.15 1901.5 -10 -3865 193.20 1902.0 -10 -3866 193.25 1902.5 -10 -3867 193.30 1903.0 -10 -3868 193.35 1903.5 -10 -3869 193.40 1904.0 -10 -3870 193.45 1904.5 -10 -3871 193.50 1905.0 -10 -3872 193.55 1905.5 -10 -3873 193.60 1906.0 -10 -3874 193.65 1906.5 -10 -3875 193.70 1907.0 -10 -3876 193.75 1907.5 -10 -3877 193.80 1908.0 -10 -3878 193.85 1908.5 -10 -3879 193.90 1909.0 -10 -3880 193.95 1909.5 -10 -3881 194.00 1910.0 -10 -3882 194.05 1910.5 -10 -3883 194.10 1911.0 -10 -3884 194.15 1911.5 -10 -3885 194.20 1912.0 -10 -3886 194.25 1912.5 -10 -3887 194.30 1913.0 -10 -3888 194.35 1913.5 -10 -3889 194.40 1914.0 -10 -3890 194.45 1914.5 -10 -3891 194.50 1915.0 -10 -3892 194.55 1915.5 -10 -3893 194.60 1916.0 -10 -3894 194.65 1916.5 -10 -3895 194.70 1917.0 -10 -3896 194.75 1917.5 -10 -3897 194.80 1918.0 -10 -3898 194.85 1918.5 -10 -3899 194.90 1919.0 -10 -3900 194.95 1919.5 -10 -3901 195.00 1920.0 -10 -3902 195.05 1920.5 -10 -3903 195.10 1921.0 -10 -3904 195.15 1921.5 -10 -3905 195.20 1922.0 -10 -3906 195.25 1922.5 -10 -3907 195.30 1923.0 -10 -3908 195.35 1923.5 -10 -3909 195.40 1924.0 -10 -3910 195.45 1924.5 -10 -3911 195.50 1925.0 -10 -3912 195.55 1925.5 -10 -3913 195.60 1926.0 -10 -3914 195.65 1926.5 -10 -3915 195.70 1927.0 -10 -3916 195.75 1927.5 -10 -3917 195.80 1928.0 -10 -3918 195.85 1928.5 -10 -3919 195.90 1929.0 -10 -3920 195.95 1929.5 -10 -3921 196.00 1930.0 -10 -3922 196.05 1930.5 -10 -3923 196.10 1931.0 -10 -3924 196.15 1931.5 -10 -3925 196.20 1932.0 -10 -3926 196.25 1932.5 -10 -3927 196.30 1933.0 -10 -3928 196.35 1933.5 -10 -3929 196.40 1934.0 -10 -3930 196.45 1934.5 -10 -3931 196.50 1935.0 -10 -3932 196.55 1935.5 -10 -3933 196.60 1936.0 -10 -3934 196.65 1936.5 -10 -3935 196.70 1937.0 -10 -3936 196.75 1937.5 -10 -3937 196.80 1938.0 -10 -3938 196.85 1938.5 -10 -3939 196.90 1939.0 -10 -3940 196.95 1939.5 -10 -3941 197.00 1940.0 -10 -3942 197.05 1940.5 -10 -3943 197.10 1941.0 -10 -3944 197.15 1941.5 -10 -3945 197.20 1942.0 -10 -3946 197.25 1942.5 -10 -3947 197.30 1943.0 -10 -3948 197.35 1943.5 -10 -3949 197.40 1944.0 -10 -3950 197.45 1944.5 -10 -3951 197.50 1945.0 -10 -3952 197.55 1945.5 -10 -3953 197.60 1946.0 -10 -3954 197.65 1946.5 -10 -3955 197.70 1947.0 -10 -3956 197.75 1947.5 -10 -3957 197.80 1948.0 -10 -3958 197.85 1948.5 -10 -3959 197.90 1949.0 -10 -3960 197.95 1949.5 -10 -3961 198.00 1950.0 -10 -3962 198.05 1950.5 -10 -3963 198.10 1951.0 -10 -3964 198.15 1951.5 -10 -3965 198.20 1952.0 -10 -3966 198.25 1952.5 -10 -3967 198.30 1953.0 -10 -3968 198.35 1953.5 -10 -3969 198.40 1954.0 -10 -3970 198.45 1954.5 -10 -3971 198.50 1955.0 -10 -3972 198.55 1955.5 -10 -3973 198.60 1956.0 -10 -3974 198.65 1956.5 -10 -3975 198.70 1957.0 -10 -3976 198.75 1957.5 -10 -3977 198.80 1958.0 -10 -3978 198.85 1958.5 -10 -3979 198.90 1959.0 -10 -3980 198.95 1959.5 -10 -3981 199.00 1960.0 -10 -3982 199.05 1960.5 -10 -3983 199.10 1961.0 -10 -3984 199.15 1961.5 -10 -3985 199.20 1962.0 -10 -3986 199.25 1962.5 -10 -3987 199.30 1963.0 -10 -3988 199.35 1963.5 -10 -3989 199.40 1964.0 -10 -3990 199.45 1964.5 -10 -3991 199.50 1965.0 -10 -3992 199.55 1965.5 -10 -3993 199.60 1966.0 -10 -3994 199.65 1966.5 -10 -3995 199.70 1967.0 -10 -3996 199.75 1967.5 -10 -3997 199.80 1968.0 -10 -3998 199.85 1968.5 -10 -3999 199.90 1969.0 -10 -4000 199.95 1969.5 -10 -4001 200.00 1970.0 -10 diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.min deleted file mode 100644 index c8c28cd7a1..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.min +++ /dev/null @@ -1,41 +0,0 @@ -######################################################### -# Example how to run this file: -# -# 1) Choose a ransom seed (in this case 141203) -# (or use `bash -c 'echo $RANDOM'`) -# -# 2) Then, from the shell, invoke LAMMPS to collapse the polymer: -# -# lmp_ubuntu_parallel -i run.in -var seed 141203 -# -######################################################### -# eg: -# time mpirun -np 2 lmp_ubuntu_parallel -i run.in.min -######################################################### - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - -dump 1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz -thermo_style custom step pe etotal vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 100 #(time interval for printing out "thermo" data) - -# Now minimize the system: - -min_style quickmin -min_modify dmax 0.05 -minimize 1.0e-7 1.0e-8 30000 100000000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage1 b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage1 deleted file mode 100644 index bf129df04f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage1 +++ /dev/null @@ -1,110 +0,0 @@ -# PREREQUISITES: You must run LAMMPS using "run.in.min" beforehand. -# (This will create the "system_after_min0.data" file needed below.) -######################################################### -# Run using: -# -# lmp_ubuntu_parallel -i run.in.stage1 -# -######################################################### -# GPUs: -# To enable gpu acceleration, make sure settings.in.init includes this line: -# package gpu force/neigh 0 0 1.0 (make sure it is not commented out.) -# ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings" -# files with "lj/cut/gpu" - - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -#read_data system.data -read_data system_after_min.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - -# DON'T MINIMIZE FIRST UNLESS YOU CHOOSE THE CORRECT INITIAL KbondC FORMULA -#thermo_style custom step pe etotal vol epair ebond eangle edihed -#thermo_modify norm no #(report total energy not energy / num_atoms) -#thermo 20 #(time interval for printing out "thermo" data) -#min_style sd -#min_modify dmax 0.05 -#minimize 1.0e-7 1.0e-8 20000 1000000 -#write_data system_after_min_t=0.data - - -mass * 1.0 -timestep 0.005 # "dt" -dump 1 all custom 25000 traj_stage1.lammpstrj id mol type x y z ix iy iz -reset_timestep 0 - - -# --- run the simulation --- - - -# set the velocity to zero -velocity all create 0.0 123456 - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -# Tstart Tstop tdamp randomseed - -fix fxlan all langevin 1.0 1.0 10.0 123456 - -# pstart pstop pdamp(time-units, 2000 iters usually) -#fix fxnph all nph x -0.000 -0.000 1.0 -fix fxnve all nve -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - -fix fxcenter all recenter 0.0 0.0 0.0 - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 1000 #(time interval for printing out "thermo" data) - -#balance dynamic x 20 1.0 -out tmp.balance -#balance x uniform - - -variable nloop1 loop 300 - - label loop1 - - print "############### LOOP ${nloop1} ###############" - - # Now, change the bond-strength between condensin monomers. - # From the Naumova et al Science 2013 paper (supp materials) - # "Two-stage model: linear compaction + axial compression" - # "First, random consecutive loops with L=100 monomers (see above) were - # introduced, and anchors of neighboring loops were brought together - # using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. - # To avoid abrupt motion of the loop anchors, the force was gradually - # turned on over the first 300000 timesteps, with k linearly increasing - # in time from 0 to 10 kT." - # Do this by changing the parameters in the force-field for these - # bonds. - # - # Formula used for "bond_style harmonic": - # Ubond(r) = k*(r-r0)^2 - # bondType style - #bond_coeff 1 harmonic 0.1 0.5 - - variable time equal step - variable KbondC equal $((v_time+1)*(10.0/300000.0)) - print "timestep = ${time}, KbondC = ${KbondC}" file KbondC_vs_time.dat - - #bond_coeff 1 harmonic ${KbondC} 0.5 - bond_coeff 1 harmonic ${KbondC} 0.5 - run 1000 - - next nloop1 - jump SELF loop1 - -write_data system_after_stage1.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage2 b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage2 deleted file mode 100644 index e429fc8825..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage2 +++ /dev/null @@ -1,90 +0,0 @@ -# PREREQUISITES: You must run LAMMPS using "run.in.stage1" beforehand. -# (This will create the "system_after_stage1.data" file.) -######################################################### -# Run using: -# -# lmp_ubuntu_parallel -i run.in.stage2 -# -######################################################### -# eg: -# time mpirun -np 2 lmp_ubuntu_parallel -i run.in -var seed 1 -######################################################### -# GPUs: -# To enable gpu acceleration, make sure settings.in.init includes this line: -# package gpu force/neigh 0 0 1.0 (make sure it is not commented out.) -# ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings" -# files with "lj/cut/gpu" - - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -#read_data system.data -read_data system_after_stage1.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -mass * 1.0 -timestep 0.005 # "dt" -dump 1 all custom 50000 traj_stage2.lammpstrj id mol type x y z ix iy iz -reset_timestep 300000 - - -# --- run the simulation --- - -# set the velocity to zero -velocity all create 0.0 123456 - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -# Tstart Tstop tdamp randomseed - -fix fxlan all langevin 1.0 1.0 10.0 123456 - -# pstart pstop pdamp(time-units, 2000 iters usually) -fix fxnve all nve -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - -fix fxcenter all recenter 0.0 0.0 0.0 - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 1000 #(time interval for printing out "thermo" data) - -#balance dynamic x 20 1.0 -out tmp.balance -#balance x uniform - -# atomTypes pairStyle epsilon sigma rcutoff -# 10nm-fiber -#pair_coeff 1 1 lj/cut 1.0 1.0 2.5 -#pair_coeff 2 2 lj/cut 1.0 1.0 2.5 -# 30nm fiber (4.25^(1/3)=1.6198059006387417) -pair_coeff 1 1 lj/cut 1.0 1.6198059006387417 4.049514751596854 -pair_coeff 2 2 lj/cut 1.0 1.6198059006387417 4.049514751596854 - - -# During stage 2, add attractive forces between all pairs of non-consecutive -# condensin anchors. These forces are stored in the table file below: -# bondType bondStyle filename label -bond_coeff 2 table table_bonds_stage2.dat STAGE2 - -# During stage 2, I assume the stage-1 bonds remain in place -# (They have length 0.5. -# After 300000 timesteps during stage 1, the "k" value should be 10.0.) - -# bondType bondStyle k r0 -bond_coeff 1 harmonic 10.0 0.5 - -timestep 0.005 -run 1700000 - -write_data system_after_stage2.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README.TXT deleted file mode 100644 index 09abbc4b2a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README.TXT +++ /dev/null @@ -1,70 +0,0 @@ - This example shows how to put a protein (inclusion) in a - lipid bilayer mixture composed of two different lipids (DPPC and DLPC). - The DPPC lipid model is described here: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) - (The DLPC model is a truncated version of DPPC. Modifications discussed below.) - The protein model is described here: - G. Bellesia, AI Jewett, and J-E Shea, - Protein Science, Vol19 141-154 (2010) - ---- PREREQUISITES: --- - -1) This example requires the "dihedral_style fourier", which is currently -in the USER-MISC package. Build LAMMPS with this package enabled using - make yes-user-misc -before compiling LAMMPS. -(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.) - -2) This example may require additional features to be added to LAMMPS. -If LAMMPS complains about an "Invalid pair_style", then - a) download the "additional_lammps_code" from - http://moltemplate.org (upper-left corner menu) - b) unpack it - c) copy the .cpp and .h files to the src folding of your lammps installation. - d) (re)compile LAMMPS. - - ------ Details -------- - -This example contains a coarse-grained model of a 4-helix bundle protein -inserted into a lipid bilayer (made from a mixture of DPPC and DLPC). - - -- Protein Model: -- - -The coarse-grained protein is described in: - G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -Here we use the "AUF2" model described in that paper. -(The hydrophobic beads face outwards.) - - -- Memebrane Model: -- - -The DPPC lipid bilayer described in: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) -and: - M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown - J. Chem. Phys. 135, 244701 (2011) - -As in Watson(JCP 2011), rigid bond-length constraints -have been replaced by harmonic bonds. - -A truncated version of this lipid (named "DLPC") has also been added. -The bending stiffness of each lipid has been increased to compensate -for the additional disorder resulting from mixing two different types -of lipids together. (Otherwise pores appear.) -Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models -have not been carefully parameterized to reproduce the correct behavior in -a lipid bilayer mixture. - - -------------- - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_WARNING.TXT b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_WARNING.TXT deleted file mode 100644 index 8864c3e047..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_WARNING.TXT +++ /dev/null @@ -1,10 +0,0 @@ -WARNING: - - This is not a realistic simulation of proteins in a lipid membrane. This -example was only intented to be a technical demonstration to show how to -combine totally different kinds of coarse-grained molecules (with different -kinds of force-fields) together in the same simulation in LAMMPS. Tuning the -force-field parameters to get realistic results was not the goal. I did -not take the extra time to do this. If you have suggestions for changes, -please email me (jewett.aij at gmail dot com). - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_run.sh deleted file mode 100755 index d7ea305695..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # Run a simulation at constant pressure (tension) - -#or - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_setup.sh deleted file mode 100755 index abf2fce64b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f table_int.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg deleted file mode 100644 index 246ee5462527237be5bf22d1e13febf7624317fb..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 85276 zcmex=9G120;$SM5Y2}MkNL&K}Kdl#{WkcWEmJ4n3x$s?qz@iHg*g@f5nm2&UrDCI%m3`dC4Uv zW`yzaalH7(@t?uBSmAZh+|}y7CfBFFHM#7o>1%S?E7;fM(v-`-CQAtmm`3Lw)4tuk zqg*iD?DmYae0J53I?lFQ_U+?dZ#n;|O6^wrRaatf@%s@;;&v-W%FZ$(Y5!2b*j ztlDy7*cav2O2urLzkb!y(n>9l_1#*we#!qCrc_z|UE!^$x)0=-=XvM||m$a8#E!VI`OK>_Z(Y^Mc;rg-1 z>GtQA?drOa?%rDyvt^^=q~A|xHKbT@&)w2C{p~piIkWS}|1S9Z_1p}>u$D6ux27N7 z^WyTmmEUd)2kp8dHt9>poDh)~4VBiE9>Lb-kH7!pGq38nawBW@&Mlr#SpF%qxte+% zI5o%7`z-$_PM^su%k~;>b@BUhIndhDlq2-@qWOU)d#z%I=J^Bs3V&*kr*BXRu9oTuRPtCE zH|vLohsqqrPkwtIol46ov6p@J#Nfdx*-S^zfWHT2Wu2DC?aKD{+mk68J!!Q=uc2P( z%fzkT-Ay7lqMRnxCvhl0{(kL(cVf^~37eafrm%~g2zVyo$>>t^V1iqH^Lh`ZJrlBT zLsIRvX*0`%SAADaYn9EDYE>~>=^31&!X6aT#DDMv`@i;h{j5E=c$bIF_syIsDkh=T zbNc6l*Yi0YkJ))Llvyip{Jhd}#)=c2YwyiEvSd}(%Ydmt&bn8;HH-pfU456{Q=Z{y zJLS2B`r9>o-In^IW{#*?t=B!5UVmBQ87y!%Xqili$5AcS3pbwZ5il^Ye$(@J>kF2b zaYAfcw_Wzl%3Zx~az*fUt6o##MT%FAVsiv6mrKev&YyVy^Ad?!9y8W%o0a|Pac3r1 z)D?l2o|Rq}40X@r!nZQrx8$}iHk)zihu7M@ay{oOPEL3g6<(j8G_CsYR?AM&6^4>M zhnyr+IdeJX85I)vfANN2x4EWw_vnU|ALgg!NW7XFQ+aHf$Rw%!0~c9J>Wv)jfAFoT zE%_*PPjp(}&#AA9j{h}&9=fDeXrZsk<(N~Oh%eR%7krp1Rz0uJ*!XI8p;k!8{)oG( z-&T1icPQqXtv~N6zcJOX`HyVGt>Y^Wq^MQ>QPyiJ zd?%#mqc@{=?o*!H!+ARY859Js6{%cZxk>X%<)uf?p>DxEy4MyiOw_7PRB2(VVwu?U zpTVkqciHLLQn%Uz7jIXZ8{<7e%P8mr@3H!08=`~!IJtsE8vA!LuiLD!Db3dCX3I?N z;7N~JohNKf*DjqZHf`O%Q$bwqAKW(c_Df$jO9(!+x_jHR9k0G!ReHK5;HuX4$ffck zRt;R*g<8&QO^Pq5XntXGe^sbyy?Farg3HKeiwrR0gLSyx|r(g?8U0}RFzlokIb4TyCRP3kFM@``B|@f)y>Zq zN4_o5^GI~qwx8=l!_p;xkDCggsPDBea+o;dv}gdskLCBZPH&j$vizObIip>@p-);h zEduiFlvNe}d_1ik@w+Zj`FVW%i;qcpSGZ;=E%BP^KI!nJ;%~Vxo@yR{=X9n1L-_~8 z*IPHRY8_qf{CTIshPd238+WAzpAPL~U|^oWX2rn2ZC_j{+so;^3m#@Zm#JE?B-K>?Q3RryUl5~igA0@cwiHAexgM_^K&hRblC}YMtrjEaVtXK+a7JT4W5}N zeb($qX13StTvhGw=7;xa+K4yb;PUwS=5=}2lC#p6FBazSWW92*YsLC)oFDCOIQI$# z_t|~BeB*e<@rtVt4HooG?KeviFJY>9Q=c_A>SfeB?!8y%^dE`N-G93)$=&{+s(!%f zw#~8CMXsXnOu4kLa(MMhwzSD_?-kOz zZDpS>m(l4&UClS@OP+cJ9RE0n=apu{=@l_@3)Yt}HCUz;6d>W8nh{mGR<}i0rOeXo zo`-#D!na;W_24Lx1`oL}cJIUewrpE^lkH=}pHmeTMrWogtv+|rQQPs*2L2QO8NM_( zaa^#J>T&GG1kJPj)WT^JQ0FUyU-! 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zD^A^9^x@q{b)6>r&z^r7BR~8|jCgcEJCd8dZrY@f-;18@*>_f3%WAs&vJbl^F8}SC za_N`h!ueOLL!$J~IyaqC^LS8v)llDl-l@F8;?SQ(T2-E}Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf deleted file mode 100644 index 1470af4bc1..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf +++ /dev/null @@ -1,97 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD generated structure x-plor psf file - - 27 !NATOM - 1 1 2 2 0.000000 1.0000 0 - 2 1 1 1 0.000000 1.0000 0 - 3 1 2 2 0.000000 1.0000 0 - 4 1 1 1 0.000000 1.0000 0 - 5 1 2 2 0.000000 1.0000 0 - 6 1 1 1 0.000000 1.0000 0 - 7 1 3 3 0.000000 1.0000 0 - 8 1 3 3 0.000000 1.0000 0 - 9 1 1 1 0.000000 1.0000 0 - 10 1 2 2 0.000000 1.0000 0 - 11 1 1 1 0.000000 1.0000 0 - 12 1 2 2 0.000000 1.0000 0 - 13 1 1 1 0.000000 1.0000 0 - 14 1 2 2 0.000000 1.0000 0 - 15 1 3 3 0.000000 1.0000 0 - 16 1 3 3 0.000000 1.0000 0 - 17 1 3 3 0.000000 1.0000 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Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg deleted file mode 100644 index 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1 0.000000 1.0000 0 - 6 1 1 1 0.000000 1.0000 0 - 7 1 2 2 0.000000 1.0000 0 - 8 1 2 2 0.000000 1.0000 0 - 9 1 1 1 0.000000 1.0000 0 - 10 1 1 1 0.000000 1.0000 0 - 11 1 2 2 0.000000 1.0000 0 - 12 1 2 2 0.000000 1.0000 0 - 13 1 1 1 0.000000 1.0000 0 - 14 1 1 1 0.000000 1.0000 0 - 15 1 2 2 0.000000 1.0000 0 - 16 1 2 2 0.000000 1.0000 0 - 17 1 1 1 0.000000 1.0000 0 - 18 1 1 1 0.000000 1.0000 0 - 19 1 2 2 0.000000 1.0000 0 - 20 1 2 2 0.000000 1.0000 0 - 21 1 1 1 0.000000 1.0000 0 - 22 1 1 1 0.000000 1.0000 0 - 23 1 2 2 0.000000 1.0000 0 - 24 1 2 2 0.000000 1.0000 0 - 25 1 1 1 0.000000 1.0000 0 - 26 1 1 1 0.000000 1.0000 0 - 27 1 2 2 0.000000 1.0000 0 - 28 1 2 2 0.000000 1.0000 0 - 29 1 1 1 0.000000 1.0000 0 - 30 1 1 1 0.000000 1.0000 0 - 31 1 2 2 0.000000 1.0000 0 - 32 1 2 2 0.000000 1.0000 0 - 33 1 1 1 0.000000 1.0000 0 - 34 1 1 1 0.000000 1.0000 0 - 35 1 2 2 0.000000 1.0000 0 - 36 1 2 2 0.000000 1.0000 0 - 37 1 1 1 0.000000 1.0000 0 - 38 1 1 1 0.000000 1.0000 0 - 39 1 2 2 0.000000 1.0000 0 - 40 1 2 2 0.000000 1.0000 0 - 41 1 1 1 0.000000 1.0000 0 - 42 1 1 1 0.000000 1.0000 0 - 43 1 2 2 0.000000 1.0000 0 - 44 1 2 2 0.000000 1.0000 0 - 45 1 1 1 0.000000 1.0000 0 - 46 1 1 1 0.000000 1.0000 0 - 47 1 2 2 0.000000 1.0000 0 - 48 1 2 2 0.000000 1.0000 0 - 49 1 1 1 0.000000 1.0000 0 - 50 1 1 1 0.000000 1.0000 0 - 51 1 2 2 0.000000 1.0000 0 - 52 1 2 2 0.000000 1.0000 0 - 53 1 1 1 0.000000 1.0000 0 - 54 1 1 1 0.000000 1.0000 0 - 55 1 2 2 0.000000 1.0000 0 - 56 1 2 2 0.000000 1.0000 0 - 57 1 1 1 0.000000 1.0000 0 - 58 1 1 1 0.000000 1.0000 0 - 59 1 2 2 0.000000 1.0000 0 - 60 1 2 2 0.000000 1.0000 0 - 61 1 1 1 0.000000 1.0000 0 - 62 1 1 1 0.000000 1.0000 0 - 63 1 2 2 0.000000 1.0000 0 - 64 1 2 2 0.000000 1.0000 0 - 65 1 3 3 0.000000 1.0000 0 - 66 1 3 3 0.000000 1.0000 0 - 67 1 3 3 0.000000 1.0000 0 - 68 1 3 3 0.000000 1.0000 0 - 69 1 3 3 0.000000 1.0000 0 - 70 1 3 3 0.000000 1.0000 0 - 71 1 3 3 0.000000 1.0000 0 - 72 1 3 3 0.000000 1.0000 0 - 73 1 3 3 0.000000 1.0000 0 - - 72 !NBOND: bonds - 1 2 2 3 3 4 4 5 - 5 6 6 7 7 8 8 9 - 9 10 10 11 11 12 12 13 - 13 14 14 15 15 16 16 65 - 17 18 17 70 18 19 19 20 - 20 21 21 22 22 23 23 24 - 24 25 25 26 26 27 27 28 - 28 29 29 30 30 31 31 32 - 32 67 33 34 33 68 34 35 - 35 36 36 37 37 38 38 39 - 39 40 40 41 41 42 42 43 - 43 44 44 45 45 46 46 47 - 47 48 48 71 49 50 50 51 - 51 52 52 53 53 54 54 55 - 55 56 56 57 57 58 58 59 - 59 60 60 61 61 62 62 63 - 63 64 64 73 65 66 66 67 - 68 69 69 70 71 72 72 73 - - 71 !NTHETA: angles - 16 65 66 32 67 66 48 71 72 - 64 73 72 2 3 4 3 4 5 - 6 7 8 7 8 9 10 11 12 - 11 12 13 14 15 16 18 19 20 - 19 20 21 22 23 24 23 24 25 - 26 27 28 27 28 29 30 31 32 - 34 35 36 35 36 37 38 39 40 - 39 40 41 42 43 44 43 44 45 - 46 47 48 50 51 52 51 52 53 - 54 55 56 55 56 57 58 59 60 - 59 60 61 62 63 64 15 16 65 - 31 32 67 47 48 71 63 64 73 - 34 33 68 18 17 70 1 2 3 - 4 5 6 5 6 7 8 9 10 - 9 10 11 12 13 14 13 14 15 - 17 18 19 20 21 22 21 22 23 - 24 25 26 25 26 27 28 29 30 - 29 30 31 33 34 35 36 37 38 - 37 38 39 40 41 42 41 42 43 - 44 45 46 45 46 47 49 50 51 - 52 53 54 53 54 55 56 57 58 - 57 58 59 60 61 62 61 62 63 - 17 70 69 33 68 69 65 66 67 - 68 69 70 71 72 73 - - 122 !NPHI: dihedrals - 4 5 6 7 8 9 10 11 - 12 13 14 15 20 21 22 23 - 24 25 26 27 28 29 30 31 - 36 37 38 39 40 41 42 43 - 44 45 46 47 52 53 54 55 - 56 57 58 59 60 61 62 63 - 2 3 4 5 6 7 8 9 - 10 11 12 13 18 19 20 21 - 22 23 24 25 26 27 28 29 - 34 35 36 37 38 39 40 41 - 42 43 44 45 50 51 52 53 - 54 55 56 57 58 59 60 61 - 3 4 5 6 1 2 3 4 - 7 8 9 10 5 6 7 8 - 11 12 13 14 9 10 11 12 - 13 14 15 16 19 20 21 22 - 17 18 19 20 23 24 25 26 - 21 22 23 24 27 28 29 30 - 25 26 27 28 29 30 31 32 - 35 36 37 38 33 34 35 36 - 39 40 41 42 37 38 39 40 - 43 44 45 46 41 42 43 44 - 45 46 47 48 51 52 53 54 - 49 50 51 52 55 56 57 58 - 53 54 55 56 59 60 61 62 - 57 58 59 60 61 62 63 64 - 4 5 6 7 8 9 10 11 - 12 13 14 15 20 21 22 23 - 24 25 26 27 28 29 30 31 - 36 37 38 39 40 41 42 43 - 44 45 46 47 52 53 54 55 - 56 57 58 59 60 61 62 63 - 2 3 4 5 6 7 8 9 - 10 11 12 13 18 19 20 21 - 22 23 24 25 26 27 28 29 - 34 35 36 37 38 39 40 41 - 42 43 44 45 50 51 52 53 - 54 55 56 57 58 59 60 61 - 3 4 5 6 1 2 3 4 - 7 8 9 10 5 6 7 8 - 11 12 13 14 9 10 11 12 - 13 14 15 16 19 20 21 22 - 17 18 19 20 23 24 25 26 - 21 22 23 24 27 28 29 30 - 25 26 27 28 29 30 31 32 - 35 36 37 38 33 34 35 36 - 39 40 41 42 37 38 39 40 - 43 44 45 46 41 42 43 44 - 45 46 47 48 51 52 53 54 - 49 50 51 52 55 56 57 58 - 53 54 55 56 59 60 61 62 - 57 58 59 60 61 62 63 64 - 68 69 70 17 33 68 69 70 - 65 66 67 32 16 65 66 67 - 71 72 73 64 48 71 72 73 - 34 33 68 69 18 17 70 69 - 68 33 34 35 70 17 18 19 - 15 16 65 66 31 32 67 66 - 47 48 71 72 63 64 73 72 - 14 15 16 65 30 31 32 67 - 46 47 48 71 62 63 64 73 - - 0 !NIMPHI: impropers - - - 0 !NDON: donors - - - 0 !NACC: acceptors - - - 0 !NNB - - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 - - 1 0 !NGRP - 0 0 0 - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt deleted file mode 100644 index 9b4ff25354..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt +++ /dev/null @@ -1,274 +0,0 @@ -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. -# This approach is optional. If your protein has helices which are not -# identical, you should probably just include all 4 helices in a single -# "Data Atoms" section and don't try to subdivide the protein into pieces.) - - -1beadProtSci2010 { # <-- enclose definitions in a namespace for portability - - write_once("In Init") { - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 - $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 - $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 - $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 - $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 - $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 - $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 - $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 - $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 - $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 - $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 - $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 - $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 - $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 - $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 - $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 - $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 - $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 - $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 - $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 - $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 - $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 - $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 - $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 - $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 - $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 - $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 - $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 - $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 - $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 - $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 - $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 - $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - # ----- Now build larger molecules using A16, B16 and T3 ------- - - 4SheetBarrel { - - sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, -6) - sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, -6) - sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, -6) - sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, -6) - - turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,6.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-6.9) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,6.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - 4HelixBundle { - - helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, -4.5) - helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, -4.5) - helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, -4.5) - helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, -4.5) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,5.4) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-4.8) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,5.4) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - } - # Interactions between different atoms use "repulsive wins" mixing rules - - - # bond_coeff bondType bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 66.6 1.0 - } - - - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 66.6 105.0 - } - - # We use the same bond-angle forces whenever - # there are 3 consecutively-bonded atoms: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - - - # From the Bellesia et al 2010 paper: - # for helices: U_{dih}(\phi) = 1.2*(cos(3\phi) + cos(\phi+\delta)) - # for turns: U_{dih}(\phi) = 0.2*cos(3\phi) - # - # General formula used for "dihedral_style fourier": - # U_{dih}(\phi) = \Sum_{i=1}^m K_i [ 1.0 + cos(n_i \phi - d_i) ] - # - # Syntax: - # dihedralType dihedralstyle m K_1 n_1 d_1 K2 n_2 d_2 ... - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 - dihedral_coeff @dihedral:delta62_5 fourier 2 2.167862 3 0 2.167862 1 -62.5 - dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 - dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 - # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. - } - - - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - write_once("Data Dihedrals By Type") { - @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * - @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * - @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * - } - # Note: This next rule is not needed: - # @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * - # (By reflection symmetry, it's equivalent to the rule above.) - # - # Note: The example in ../../membrane+protein/moltemplate_files/ - # demonstrates how to define dihedral angles for this model - # in an alternate way which might be easier to understand. - - - # --- Mass Units --- - # There are 3 atom types (referred to above as ../H, ../L, and ../N) - # Define their masses (in reduced units): - - write_once("Data Masses") { - @atom:H 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh deleted file mode 100755 index 852b9b76f2..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh +++ /dev/null @@ -1,13 +0,0 @@ -# run moltemplate this way - -moltemplate.sh system.lt - -# This will generate various files with names ending in *.in* and *.data -# which are needed by LAMMPS. - -# ------ Other versions: -------- -# -# If you are using the "other_versions/charmm/1beadProtSci2010.lt" file, -# then you must run moltemplate this way: -# -# moltemplate.sh -overlay-dihdedrals system.lt diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT deleted file mode 100644 index 82bc8c5c43..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT +++ /dev/null @@ -1,13 +0,0 @@ -This directory contains other versions of the same molecule -(with the same force-field), implemented in different ways. - -charmm/1beadProtSci2010.lt <-- This applies multiple "charmm" dihedral angle - forces to the same quartet of atoms to create - a Fourier series. (No packages needed.) - - NOTE: You must run moltemplate this way: - - moltemplate.sh -overlay-dihdedrals system.lt - -class2/1beadProtSci2010.lt <-- This uses the "class2" dihedral angles forces - (You must build LAMMPS with the CLASS2 package) diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt deleted file mode 100644 index d57186bee7..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt +++ /dev/null @@ -1,411 +0,0 @@ -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -# -# -# For portability, all definitions in this file are enclosed within -# the "1beadProtSci2010" namespace. To access them, put -# "using namespace 1beadProtSci2010" in your LT file. - -# Strategy: -# -#1) First I'll define some building blocks -# (short helices, sheets and turns of a predetermined length) -# -#2) Then I'll cut and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. -# -# Doing it this way is optional. It's simpler (but longer) to simply write -# out the entire sequence of all 73 atoms in a single "Data Atoms" section. -# (IE. Don't try to subdivide it.) It's also simpler to explicitly list the -# 72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions -# manually (instead of inferring them from the atom type). If your protein -# has helices which are not identical, this would probably be easier. -# Use whichever style you prefer. -# -# -# Note that atom types, bond types, angle types, and dihedral types -# are shared between all molecules defined in the "1beadProtSci2010" family. -# (That's why there is a "../" in their path-names. Otherwise atom, bond, -# angle types, etc... are not shared between different molecules.) -# -# Confusing detail: -# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer). -# These are represented by the "$mol" variable written next to each atom. -# Our protein has multiple subunits (in this case: helices, sheets, turns). -# Because we want the subunits to share the same molecule-ID counter we use -# "$mol:..." instead of "$mol" which tells moltemplate to search for the -# parent molecule's ID. This is optional. If it bothers you, just use "$mol" - - - -1beadProtSci2010 { - - write_once("In Init") { - # -- Default styles for "1beadProtSci2010" -- - units lj - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid charmm - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - - # If charges are needed, (assuming biopolymers), try one of: - #dielectric 80.0 - #pair_style hybrid lj/cut/coul/debye 0.1 4.0 - # or (for short distances, below a couple nm) - #pair_style hybrid lj/charmm/coul/charmm/implicit 3.5 4.0 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - - # ---- Building blocks: A16, B16, Turn3 ---- - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 - $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 - $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 - $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 - $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 - $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 - $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 - $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 - $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 - $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 - $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 - $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 - $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 - $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 - $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 - $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 - $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 - $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 - $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 - $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 - $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 - $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 - $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 - $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 - $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 - $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 - $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 - $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 - $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 - $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 - $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 - $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 - $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) - # can be shared. The ".." in "@atom:../CA" tells moltemplate that - # atom type CA is defined in the parent's environment. (We are - # sharing the CA atom type between both the H and P residues. - # The same is true of the ".." in "@bond:../sidechain". - # - # - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # molecule's id number as it's own. - - - - # ----- Now build larger molecules using A16, B16 and T3 ------- - - 4HelixBundle { - - helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0) - helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, 0) - helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0) - helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0) - # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9) - - # Note: In the paper, this is described as the "UA2" conformation - # (I played around with the angles until it looked "okay". This is not - # the minimum energy conformation. Further minimization is necessary.) - - # Now bond the pieces together. - # (Note: angle & dihedral interactions will be generated automatically.) - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # <-- create a variable for the parent's Molecule-ID - } - - 4SheetBundle { - - sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, 0) - sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0) - sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0) - sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0) - # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2) - - turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # There are 3 atom types (referred to above as ../H, ../L, and ../N) - # Define their masses: - - write_once("Data Masses") { - @atom:H 1.0 - @atom:L 1.0 - @atom:N 1.0 - - } - - - - # -------------------------------------------------------------------- - # -- In this example, all force field parameters are stored in the -- - # -- file named "In Settings". They can also go in sections like -- - # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... -- - # -------------------------------------------------------------------- - - - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - } - # (Interactions between different atom types use "arithmetic" - # and "maxmax" ("repulsion-wins") mixing rules.) - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond_coeff bondType bondstylename k r0 - # - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 66.6 1.0 - } - - - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # The corresponding command is: - # - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 66.6 105.0 - } - - # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded - # together. We do this by to asking moltemplate to generate this - # 3-body interaction whenever 3 consecutively bonded atoms satisfy - # the following type requirement: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone * * * * * - } - - - - - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is: - # - # dihedral_coeff dihedralType dihedralstylename K n d w - # ("w" is the weight for 1-4 pair interactions, which we set to 0) - - write_once("In Settings") { - dihedral_coeff @dihedral:turn charmm 0.2 3 0 0 - dihedral_coeff @dihedral:term3 charmm 1.2 3 0 0 - - dihedral_coeff @dihedral:delta65_0 charmm 1.2 1 -65 0 - dihedral_coeff @dihedral:delta62_5 charmm 1.2 1 -62 0 - dihedral_coeff @dihedral:delta60_0 charmm 1.2 1 -60 0 - dihedral_coeff @dihedral:delta57_5 charmm 1.2 1 -57 0 - dihedral_coeff @dihedral:delta55_0 charmm 1.2 1 -55 0 - } - - #write_once("In Settings") { - # dihedral_coeff @dihedral:turn charmm 0.2 3 0.0 0 - # dihedral_coeff @dihedral:term3 charmm 1.2 3 0.0 0 - # dihedral_coeff @dihedral:delta65_0 charmm 1.2 1 -65.0 0 - # dihedral_coeff @dihedral:delta62_5 charmm 1.2 1 -62.5 0 - # dihedral_coeff @dihedral:delta60_0 charmm 1.2 1 -60.0 0 - # dihedral_coeff @dihedral:delta57_5 charmm 1.2 1 -57.5 0 - # dihedral_coeff @dihedral:delta55_0 charmm 1.2 1 -55.5 0 - #} - - # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy - # the following type requirements: - - write_once("Data Dihedrals By Type") { - # The dihedral interaction between backbone atoms in the helix or sheet-like - # regions is proportional to the sum of two terms: cos(phi+delta)+cos(3*phi) - # where delta is a constant used to control the bias between helices/sheets. - # As of 2013-4-07, the "fourier", "table", "class2", and "charmm", - " dihedral_styles can implement this potential. - # However dihedral_style "charmm" can only handle one cosine term at a time. - # So we use two commands to create two dihedral interactions for the same - # set of of four atoms ("cos3" and "delta60_0"). (To allow the - # superposition of multiple dihedral interactions on the same atoms, - # be sure to run moltemplate with the "-overlay-dihdedrals" argument.) - # - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - @dihedral:term3 @atom:H @atom:L @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * - - @dihedral:term3 @atom:H @atom:L @atom:L @atom:H * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * - - @dihedral:term3 @atom:L @atom:H @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * - - @dihedral:term3 @atom:H @atom:H @atom:L @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * - - # Comment out the next 4 lines: (They are redundant with the lines above) - #@dihedral:term3 @atom:L @atom:L @atom:H @atom:H * * * - #@dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * * - #@dihedral:term3 @atom:L @atom:H @atom:L @atom:H * * * - #@dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * * - # (Redundant: The LLHH pattern is identical to HHLL after order reversal) - # (Redundant: The LHLH pattern is identical to HLHL after order reversal) - - # Right now the dihedral-angle settings are "unfrustrated", meaning that the - # peptide backbone is equally happy to adopt helical or sheet-like secondary - # structure (See Table IV of Bellesia et. al, Prot Sci, 19, 141 (2010)). - # You can change that by changing "delta60_0" to one of the other choices. - - # Any dihedral interactions containing "N" atoms use the @dihedral:turn - # interaction (which is much weaker). - @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - # Comment out the next 4 lines: (They are redundant with the lines above) - # @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - # @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * * - # @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * * - # @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * - } - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt deleted file mode 100644 index a0e305f844..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt +++ /dev/null @@ -1,385 +0,0 @@ -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -# -# -# For portability, all definitions in this file are enclosed within -# the "1beadProtSci2010" namespace. To access them, put -# "using namespace 1beadProtSci2010" in your LT file. - -# Strategy: -# -#1) First I'll define some building blocks -# (short helices, sheets and turns of a predetermined length) -# -#2) Then I'll cut and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. -# -# Doing it this way is optional. It's simpler (but longer) to simply write -# out the entire sequence of all 73 atoms in a single "Data Atoms" section. -# (IE. Don't try to subdivide it.) It's also simpler to explicitly list the -# 72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions -# manually (instead of inferring them from the atom type). If your protein -# has helices which are not identical, this would probably be easier. -# Use whichever style you prefer. -# -# -# Note that atom types, bond types, angle types, and dihedral types -# are shared between all molecules defined in the "1beadProtSci2010" family. -# (That's why there is a "../" in their path-names. Otherwise atom, bond, -# angle types, etc... are not shared between different molecules.) -# -# Confusing detail: -# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer). -# These are represented by the "$mol" variable written next to each atom. -# Our protein has multiple subunits (in this case: helices, sheets, turns). -# Because we want the subunits to share the same molecule-ID counter we use -# "$mol:..." instead of "$mol" which tells moltemplate to search for the -# parent molecule's ID. This is optional. If it bothers you, just use "$mol" - - - -1beadProtSci2010 { - - write_once("In Init") { - # -- Default styles for "1beadProtSci2010" -- - units lj - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid class2 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 rsoftcore 1 - - # If charges are needed, (assuming biopolymers), try one of: - #dielectric 80.0 - #pair_style hybrid lj/cut/coul/debye 0.1 4.0 - # or (for short distances, below a couple nm) - #pair_style hybrid lj/charmm/coul/charmm/implicit 3.5 4.0 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - - # ---- Building blocks: A16, B16, Turn3 ---- - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 - $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 - $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 - $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 - $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 - $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 - $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 - $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 - $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 - $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 - $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 - $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 - $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 - $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 - $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 - $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 - $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 - $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 - $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 - $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 - $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 - $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 - $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 - $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 - $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 - $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 - $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 - $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 - $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 - $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 - $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 - $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 - $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) - # can be shared. The ".." in "@atom:../CA" tells moltemplate that - # atom type CA is defined in the parent's environment. (We are - # sharing the CA atom type between both the H and P residues. - # The same is true of the ".." in "@bond:../sidechain". - # - # - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # molecule's id number as it's own. - - - - # ----- Now build larger molecules using A16, B16 and T3 ------- - - 4HelixBundle { - - helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0) - helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, 0) - helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0) - helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0) - # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9) - - # Note: In the paper, this is described as the "UA2" conformation - # (I played around with the angles until it looked "okay". This is not - # the minimum energy conformation. Further minimization is necessary.) - - # Now bond the pieces together. - # (Note: angle & dihedral interactions will be generated automatically.) - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # <-- create a variable for the parent's Molecule-ID - } - - 4SheetBundle { - - sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, 0) - sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0) - sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0) - sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0) - # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2) - - turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # There are 3 atom types (referred to above as ../H, ../L, and ../N) - # Define their masses: - - write_once("Data Masses") { - @atom:H 1.0 - @atom:L 1.0 - @atom:N 1.0 - - } - - - - # -------------------------------------------------------------------- - # -- In this example, all force field parameters are stored in the -- - # -- file named "In Settings". They can also go in sections like -- - # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... -- - # -------------------------------------------------------------------- - - - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 0 0 0 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 0 0 0 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 0 0 0 0 - } - # (Interactions between different atom types use "arithmetic" - # and "maxmax" ("repulsion-wins") mixing rules.) - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond_coeff bondType bondstylename k r0 - # - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 66.6 1.0 - } - - - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # The corresponding command is: - # - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 66.6 105.0 - } - - # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded - # together. We do this by to asking moltemplate to generate this - # 3-body interaction whenever 3 consecutively bonded atoms satisfy - # the following type requirement: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone * * * * * - } - - - - - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is: - # - - # From the Bellesia et al paper: Udihedral(x) = 1.2*(cos(x+delta) + cos(3x)) (delta=60) - # (scratchwork: 1.2*cos(x+60) = -1.2*cos(x+60-180) = -1.2*cos(x-120)) - # and 1.2*cos(3x) = -1.2*cos(3x-180) - # and 0.2*cos(x) = -0.2*cos(x - 180) - # This way, the energies match exactly with the implementation using charmm dihedrals.) - # - # dihedralType dihedralstylename K1 phi1 K2 phi2 K3 phi3 - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 class2 1.2 120.0 0 0 1.2 180.0 - dihedral_coeff @dihedral:turn class2 0 0 0 0 0.2 180.0 - - # All of the cross-terms (for the class2 force-field) are zero (see docs): - dihedral_coeff @dihedral:delta60_0 class2 mbt 0 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 ebt 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 at 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 aat 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 bb13 0 0 0 - dihedral_coeff @dihedral:turn class2 mbt 0 0 0 0 - dihedral_coeff @dihedral:turn class2 ebt 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:turn class2 at 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:turn class2 aat 0 0 0 - dihedral_coeff @dihedral:turn class2 bb13 0 0 0 - } - - # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy - # the following type requirements: - - write_once("Data Dihedrals By Type") { - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * - @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * - - @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - - #### Comment out the next 6 lines: (They are redundant with the lines above) - ## @dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * * - ## @dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * * - ## @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - ## @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * * - ## @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * * - ## @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * - ################################################################### - } - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt deleted file mode 100644 index 6300c4ce3f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt +++ /dev/null @@ -1,12 +0,0 @@ -import "1beadProtSci2010.lt" - -using namespace 1beadProtSci2010 - -prot = new 4HelixBundle - -write_once("Data Boundary") { - 0 100 xlo xhi - 0 100 ylo yhi - 0 100 zlo zhi -} - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.min deleted file mode 100644 index 8eb3a03cbb..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.min +++ /dev/null @@ -1,19 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.nvt deleted file mode 100644 index a0f02dc738..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.nvt +++ /dev/null @@ -1,44 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. -# (Try using "run.in.min" and uncomment the line below) -# read_data system_after_min.data - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.008 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 0.4 0.4 1.0 48279 -fix fxnve all nve - -# Notes: -# The temperature is in reduced units and is set to 0.4. -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0. -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 500 #(time interval for printing out "thermo" data) - -restart 10000000 restart_nvt - -run 1000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README.TXT deleted file mode 100644 index 305d00d636..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README.TXT +++ /dev/null @@ -1,114 +0,0 @@ - This example shows how to build a multicomponent spherical vesicle. - The lipid bilayer is composed of two different lipids (DPPC and DLPC). - The vesicle also contains trans-membrane protein inclusions. - - The coordinates for the vesicle are constructed by PACKMOL (see below). - - The DPPC lipid model is described here: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) - (The DLPC model is a truncated version of DPPC. Modifications discussed below.) - The protein model is described here: - G. Bellesia, AI Jewett, and J-E Shea, - Protein Science, Vol19 141-154 (2010) - ---- PREREQUISITES: --- - -1) This example requires PACKMOL. You can download PACKMOL here: - - http://www.ime.unicamp.br/~martinez/packmol/ - - (Moltemplate does not come with an easy way to generate spherically-symmetric - structures, so I used the PACKMOL program to move the molecules into position.) - -2) This example requires the "dihedral_style fourier", which is currently -in the USER-MISC package. Build LAMMPS with this package enabled using - make yes-user-misc -before compiling LAMMPS. -(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.) - -3) This example may require additional features to be added to LAMMPS. -If LAMMPS complains about an "Invalid pair_style", then - a) download the "additional_lammps_code" from - http://moltemplate.org (upper-left corner menu) - b) unpack it - c) copy the .cpp and .h files to the src folding of your lammps installation. - d) (re)compile LAMMPS. - ------- Details ------- - -This example contains a coarse-grained model of a 4-helix bundle protein -inserted into a lipid bilayer (made from a mixture of DPPC and DLPC). - - -- Protein Model: -- - -The coarse-grained protein is described in: - G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -Here we use the "AUF2" model described in that paper. -(The hydrophobic beads face outwards.) - - -- Memebrane Model: -- - -The DPPC lipid bilayer described in: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) -and: - M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown - J. Chem. Phys. 135, 244701 (2011) - -As in Watson(JCP 2011), rigid bond-length constraints -have been replaced by harmonic bonds. - -A truncated version of this lipid (named "DLPC") has also been added. -The bending stiffness of each lipid has been increased to compensate -for the additional disorder resulting from mixing two different types -of lipids together. (Otherwise pores appear.) -Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models -have not been carefully parameterized to reproduce the correct behavior in -a lipid bilayer mixture. - - -- Interactions between the proteins and lipids -- - -This is discussed in the "system.lt" file. - ---- Building the files necessary to run a simulation in LAMMPS --- - -step 1) Run PACKMOL - - Type these commands into the shell. - (Each command could take several hours.) - -cd packmol_files - packmol < step1_proteins.inp # This step determines the protein's location - packmol < step2_innerlayer.inp # this step builds the inner monolayer - packmol < step3_outerlayer.inp # this step builds the outer monolayer -cd .. - -step 2) Run MOLTEMPLATE - Type these commands into the shell. - (This could take up to 10 minutes.) - -cd moltemplate_files - moltemplate.sh system.lt -xyz ../system.xyz - mv -f system.in* system.data ../ - cp -f table_int.dat ../ -cd .. - ---- Running LAMMPS --- - -step3) Run LAMMPS: - Type these commands into the shell. - (This could take days.) - -lmp_linux -i run.in.min # Minimize the system (important, and very slow) - -lmp_linux -i run.in.nvt # Run a simulation at constant volume - -If you have compiled the MPI version of lammps, you can run lammps in parallel: - -mpirun -np 4 lmp_linux -i run.in.min - or -mpirun -np 4 lmp_linux -i run.in.nvt - -(Assuming you have 4 cores, for example.) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_WARNING.TXT b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_WARNING.TXT deleted file mode 100644 index f11c438ad4..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_WARNING.TXT +++ /dev/null @@ -1,20 +0,0 @@ -WARNING: - - This is not a realistic simulation of proteins in a lipid membrane. This -example was only intented to be a technical demonstration to show how to -combine totally different kinds of coarse-grained molecules (with different -kinds of force-fields) together in the same simulation in LAMMPS. Tuning the -force-field parameters to get realistic results was not the goal. I did -not take the extra time to do this. If you have suggestions for changes, -please email me (jewett.aij at gmail dot com). - - In addition, I have noticed that newer versions of PACKMOL do not -always succeed at generating a spherical vesicle in a reasonable amount of time. -(You may have to play with the .inp files in the packmol_files directory - to get PACKMOL to produce any files at all. - -(NOTE: This example also demonstrantes how to use an external program - ("packmol") to generate the coordinates for the atoms in the system. - PLEASE USE "packmol", NOT "ppackmol". -the parallel version of "packmol". - This is because "ppackmol" is more likely to get caught in infinite loops.) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_run.sh deleted file mode 100755 index ab62f6fb59..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_run.sh +++ /dev/null @@ -1,24 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with MOLTEMPLATE and PACKMOL: -# system.in.init, system.in.settings, system.in.coords, system.data, -# and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - -lmp_mpi -i run.in.min # Minimize the system (important, and very slow) - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.min -#or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_setup.sh deleted file mode 100755 index f695f6d0ef..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_setup.sh +++ /dev/null @@ -1,65 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - -# First, generate the coordinates (the "system.xyz" file). -# (This can be a very slow process.) - - - -cd packmol_files - - # You must run each packmol commend one after the other. - # NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding - # "inp" file. This should not happen. You can also usually interrupt - # packmol after 30 minutes, and the solution at that point (an .xyz file) - # should be good enough for use. - packmol < step1_proteins.inp # This step determines the protein's location - # It takes ~20 minutes (on an intel i7) - packmol < step2_innerlayer.inp # this step builds the inner monolayer - # It takes ~90 minutes - packmol < step3_outerlayer.inp # this step builds the outer monolayer - # It takes ~4 hours - - - # NOTE: PLEASE USE "packmol", NOT "ppackmol". ("ppackmol" is the parallel - # version of packmol using OpemMP. This example has NOT been tested - # with "ppackmol". Our impression was that the "ppackmol" version - # is more likely to get stuck in an infinite loop. -Andrew 2015-8) - - - # Step3 creates a file named "step3_outerlayer.xyz" containing the coordinates - # in all the atoms of all the molecules. Later we will run moltemplate.sh - # using the "-xyz ../system.xyz" command line argument. That will instruct - # moltemplate to look for a file named "system.xyz" in the parent directory. - # So I rename the "step3_outerlayer.xyz" file to "system.xyz", and move it - # to this directory so that later moltemplate.sh can find it. - - mv -f step3_outerlayer.xyz ../system.xyz -cd .. - - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -xyz ../system.xyz system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f table_int.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg deleted file mode 100644 index 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zgv0C^Ox=c}hyHEcE$MLL^2(L(drTb*f`s~0RzGLsFkND_UhwZd#si11Nll*oCxQ1t zkFfB+_&tmP+&k?5Y^hCKGN!KJ9>KN^Yo8X7hOqGQM&guhCjmNYE0;Y$qws7zZ_La zs(h$(QP}6^)B|BHAHD7G3G7Ib+#F^1;if{<1(ocd_pDYZXvE0>t7T~sK4-2}@c4P` zq40Ab7DR9`+esQNTj^OBAJM_EWrO6ec?LO0OjzY)Ci%IXPMzdjUU4g=MfSbd^hY}k pUh>Y>srNJ7Br?7D@-+?xg-tzChZJ4YA1*k!K-{GM%YTOdHvx2kR-ga? diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt deleted file mode 100644 index 2e510ebd9e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt +++ /dev/null @@ -1,233 +0,0 @@ -# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle (or a 4-strand beta-barrel). -# This approach is optional. If your protein has helices which are not -# identical, you should probably just include all 4 helices in a single -# "Data Atoms" section and don't try to subdivide the protein into pieces.) - - - -1beadProtSci2010 { # <-- enclose definitions in a namespace for portability - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -2.4 -2.4 0.0 - $atom:a2 $mol:... @atom:../sL 0.0 2.4 -2.4 3.6 - $atom:a3 $mol:... @atom:../sH 0.0 2.4 2.4 7.2 - $atom:a4 $mol:... @atom:../sH 0.0 -2.4 2.4 10.8 - $atom:a5 $mol:... @atom:../sL 0.0 -2.4 -2.4 14.4 - $atom:a6 $mol:... @atom:../sL 0.0 2.4 -2.4 18.0 - $atom:a7 $mol:... @atom:../sH 0.0 2.4 2.4 21.6 - $atom:a8 $mol:... @atom:../sH 0.0 -2.4 2.4 25.2 - $atom:a9 $mol:... @atom:../sL 0.0 -2.4 -2.4 28.8 - $atom:a10 $mol:... @atom:../sL 0.0 2.4 -2.4 32.4 - $atom:a11 $mol:... @atom:../sH 0.0 2.4 2.4 36.0 - $atom:a12 $mol:... @atom:../sH 0.0 -2.4 2.4 39.6 - $atom:a13 $mol:... @atom:../sL 0.0 -2.4 -2.4 43.2 - $atom:a14 $mol:... @atom:../sL 0.0 2.4 -2.4 46.8 - $atom:a15 $mol:... @atom:../sH 0.0 2.4 2.4 50.4 - $atom:a16 $mol:... @atom:../sH 0.0 -2.4 2.4 54.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../tN 0.0 -4.8 0.0 0.0 - $atom:a2 $mol:... @atom:../tN 0.0 0.0 3.3 -1.44 - $atom:a3 $mol:... @atom:../tN 0.0 4.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - - # ----- Now build a larger molecule using A16 and T3 ------- - - # Create a 4-Helix bundle. - # In this version, the hydrophobic beads are poing outward. - # I oriented them this way because I want to place this protein in a membrane. - # (There is another file in this directory containing alternate version - # of this same molecule with the hydrophobic beads pointing inward.) - - 4HelixInsideOut { - helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 45, 0,0,1).move(-5.70, 5.70,-21.6) - - turn1 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9) - turn2 = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0) - turn3 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOut - - - # -------- Minor coordinates adjustment: ----------- - - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6 = 0.8) - - 4HelixInsideOut.scale(0.8) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - - - # -------------- Force-Field Parameters ------------ - - # Units and force-field styles for this protein model - # (These can be overridden later.) - - write_once("In Init") { - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - # --- Distance Units --- - # In this version of the model, sigma (the bond-length - # and particle diameter) is rounded to 4.8 Angstroms. - # - # --- Energy & Temperature Units --- - # In this protein model, "epsilon" represents the free energy - # bonus for bringing two hydrophobic amino acids together. - # Here I choose to set epsilon to 1.806551818181818 kCal/mole. - # This value was chosen so that a temperature of 300 Kelvin lies at - # 0.33 epsilon, which is the unfolding temperature of the marginally stable - # "ASF1" protein model from the Bellesia et al 2010 paper. - # This choice insures that both the "ASF1" model from that paper, - # as well as the much more stable "AUF2" protein we use here (which - # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin, - # in the bulk at least. (However it's not clear that these energy - # parameters will work well for a protein in membrane. Perhaps I'll - # run some tests and fine tune these parameters for this scenario.) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter 1.8065518 4.8 1 -1 - pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 - pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 - } - - # The exact value of the bond_coeff does not matter too much as long as - # it is "stiff enough". Here I use a softer bond spring than the one - # used in the paper so that I can increase the time step. - # I also use a relatively soft spring to constrain the bond angles. - - # bond_coeff bondType bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:1beadProtSci2010/backbone harmonic 10.0 4.8 - } - - - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # angle_coeff angleType anglestylename k theta0 - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 100.0 105.0 - } - - - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - write_once("Data Dihedrals By Type") { - # For a chain of sH and sL atoms, use the @dihedral:delta65_0 - # parameters. (This corresponds to the "AUF2" model from the - # Bellesia et. al 2010 paper.) - - @dihedral:delta65_0 @atom:s* @atom:s* @atom:s* @atom:s* * * * - - # If "tN" (turn) atoms are present, use the @dihedral:turn parameters - - @dihedral:turn @atom:tN @atom:* @atom:* @atom:* * * * - } - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 - dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 - dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 - # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. - } - - - # --- Mass Units --- - # Typical amino acids weigh approximately 110.0 grams/mole. (Rounding down): - write_once("Data Masses") { - @atom:1beadProtSci2010/sH 100.0 - @atom:1beadProtSci2010/sL 100.0 - @atom:1beadProtSci2010/tN 100.0 - } - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt deleted file mode 100644 index 38b1b48f88..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt +++ /dev/null @@ -1,225 +0,0 @@ -### THIS FILE IS OPTIONAL AND IS NOT NECESSARY. IN THIS FILE, I DEFINED SOME ## -### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE## -# -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) - -import "1beadProtSci2010.lt" - -# We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. - - -1beadProtSci2010 { #<-- Add new molecules to existing namespace defined earlier - # This way we don't have to start from scratch. We can - # use all the atom types and angle settings defined earlier - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -1.8 0.0 0.0 - $atom:a2 $mol:... @atom:../sH 0.0 1.8 0.0 4.8 - $atom:a3 $mol:... @atom:../sL 0.0 -1.8 0.0 9.6 - $atom:a4 $mol:... @atom:../sH 0.0 1.8 0.0 14.4 - $atom:a5 $mol:... @atom:../sL 0.0 -1.8 0.0 19.2 - $atom:a6 $mol:... @atom:../sH 0.0 1.8 0.0 24.0 - $atom:a7 $mol:... @atom:../sL 0.0 -1.8 0.0 28.8 - $atom:a8 $mol:... @atom:../sH 0.0 1.8 0.0 33.6 - $atom:a9 $mol:... @atom:../sL 0.0 -1.8 0.0 38.4 - $atom:a10 $mol:... @atom:../sH 0.0 1.8 0.0 43.2 - $atom:a11 $mol:... @atom:../sL 0.0 -1.8 0.0 48.0 - $atom:a12 $mol:... @atom:../sH 0.0 1.8 0.0 52.8 - $atom:a13 $mol:... @atom:../sL 0.0 -1.8 0.0 57.6 - $atom:a14 $mol:... @atom:../sH 0.0 1.8 0.0 62.4 - $atom:a15 $mol:... @atom:../sL 0.0 -1.8 0.0 67.2 - $atom:a16 $mol:... @atom:../sH 0.0 1.8 0.0 72.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - # ----- Now build larger molecules using B16 and T3 ------- - - - 4SheetBarrel { - sheet1 = new B16.rot( 45, 0,0,1).move(-4.762203156,-4.762203156, -36.0) - sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0) - sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0) - sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # Below I define several alternate conformations of the"4HelixBundleInsideOut" - # molecule I defined earlier in "1beadProtSci2010.lt". Same molecule however. - - 4HelixBundle { - helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot( 45, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - - turn1 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot( 8,0,0,1).move(-3.6,-4.8,28.2) - turn2 = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9) - turn3 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4) - - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixBundle - - - - - # --- alternate conformations (same molecule) ---- - - # In the following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixBundleLoose { - - helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot( 45, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # In following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixInsideOutLoose { - helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 45, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8) - turn2 = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2) - turn3 = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOutLoose - - - - - # In the following version, the 4 helices are arranged next to each other, - # side-by-side, in a planar conformation (instead of a compact bundle). - - 4HelixPlanar { - helix1 = new A16.rot(-00, 0,0,1).move(0, 0, -27.0) - helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0) - helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0) - helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move( 4.8, 0, 31.8) - turn2 = new T3.rot( 0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8) - turn3 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move(34.6, 0, 31.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixPlanar - - - # -------- Minor coordinates adjustment: ----------- - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6.0 = 0.8) - - 4SheetBarrel.scale(0.8) - 4HelixBundle.scale(0.8) - 4HelixBundleLoose.scale(0.8) - 4HelixInsideOutLoose.scale(0.8) - 4HelixPlanar.scale(0.8) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt deleted file mode 100644 index 24be50aced..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt +++ /dev/null @@ -1,196 +0,0 @@ -# Note: -# -# This example may require additional features to be added to LAMMPS. If -# LAMMPS complains about an "Invalid pair_style", then download copy the -# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS -# "src" directory and recompile LAMMPS. -# -# -------- Description -------- -# -# This example contains an implementation of the DPPC lipid bilayer described in -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# and: -# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown -# J. Chem. Phys. 135, 244701 (2011) -# -# As in Watson(JCP 2011), rigid bond-length constraints have been replaced -# by harmonic bonds. -# -# A truncated version of this lipid (named "DLPC") has also been added. -# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -# parameterized to reproduce the correct behavior in a lipid bilayer mixture. -# -# Units: -# -# The "epsilon" parameter in their model is approximately 2.75 kJ/mole -# ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ) -# The "sigma" parameter corresponds to 7.5 angstroms. - - -CGLipidBr2005 { - - - write_once("In Init") { - # -- Default styles for "CGLipidBr2005" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - - #angle_style hybrid cosine/delta # <- used in the original article - angle_style hybrid harmonic # <- prevents unphysical acute angle turns - # Explanation: - # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - # angle_style harmonic: U(theta) = k*(theta-theta0)^2 - - dihedral_style none - improper_style none - - pair_style hybrid table linear 1130 & - lj/charmm/coul/charmm/inter es4k4l 14.5 15 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - } - - - DPPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 - $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - $bond:b4 @bond:../backbone $atom:t2 $atom:t3 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 - } - - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - - } #DPPC - - - DLPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - } - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - } #DLPC - - - # Particles and properties shared by all lipid types: - - write_once("Data Masses") { - @atom:int 200.0 - @atom:tail 200.0 - } - - write_once("In Settings") { - # -- Default settings/parameters for "CGLipidBr2005" -- - # (Hybrid bond & angle styles were used for portability.) - - # As in Watson(JCP 2011), rigid bond-length constraints - # have been replaced by harmonic bonds. - # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. - bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 - } - - write_once("In Settings") { - # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps - # harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 - angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps - } - # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper - # to attempt to compensate for the fact that here we are using a lipid - # mixture of DPPC and DLPC. (The mixture of lipids introduces a great deal - # of disorder into the bilayer which would not be present in a DPPC bilayer. - # This causes pores to form. Increasing the angle stiffness prevents this.) - - write_once("In Settings") { - - # The interaction of "atom:int" with other "atom:int" atoms is given by - # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at - # r=3*sigma. This was implemented using pair_style table. - # Unfortunately, mixing lj/charmm and "table" pair styles in the same - # simulation is very inneficient. - - pair_coeff @atom:int @atom:int table table_int.dat INT - - # The interaction of tail beads with eachother is given by the formula below - # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: - # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), - pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # The interaction between head beads from different types of lipids - # is (currently) repulsive: - pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - } # write_once("In Settings") - - - # Note: I divided epsilon by 4 to get "0.1643" because we are using the - # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) - # (The "es4k4l" coeffstyle is the default.) Using this convention makes it - # easier to mix this coarse-grained lipid model with other molecular models. - - - -} # CGLipidBr2005 - - - - - - - - -# Note: This example has not been optimized for speed. -# -# Unfortunately, using both lj/charmm and "table" pair styles in the same -# simulation seems to be very inneficient. (The simulation is twice as slow -# as using only the "lj/charmm" pair styles for every pairwise interaction, -# ...and about 25% slower than using "table" for every pairwise interaction. -# However the lennard-jones pair styles support mixing, so we use them to -# make it easier to run these molecules with other molecules which don't use -# pair_table. I felt that portability was worth the extra 25% slow down.) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh deleted file mode 100755 index b0de637379..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh +++ /dev/null @@ -1,22 +0,0 @@ -# This example shows how to build a multicomponent spherical vesicle. -# The lipid bilayer is composed of two different lipids (DPPC and DLPC), -# The vesicle contains 120 trans-membrane protein inclusions. -# -# ---------------- Prerequisites: ------------------ -# You must run packmol to generate the coordinates beforehand. -# Afterwards, move and rename the final coordinate file to "../system.xyz" -# To do this, check the README.sh file in the ../packmol_files directory. -# (or follow these instructions below) -# -# cd ../packmol_files -# packmol < step1_proteins.inp -# packmol < step2_innerlayer.inp -# packmol < step3_outerlayer.inp -# cp step3_outerlayer.xyz ../system.xyz -# -# These steps could take a few hours. -# -# --- After you have done that, you can run moltemplate using this command: --- - -moltemplate.sh system.lt -xyz ../system.xyz - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py deleted file mode 100755 index 0d09e4d02e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -rcut = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) - F_r = F(r, epsilon, sigma) - if r > rcut: - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index 32147e444a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py +++ /dev/null @@ -1,70 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# I realized later this is not what we want because although energy is conserved -# all enrgies are shifted with respect to energies used in the Brannigan paper -# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole). -# (So don't use this.) - -# Calculate and print a - -def S(r, rc1, rc2, derivative=False): - """ - Calculate the switching function S(r) which decays continuously - between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): - S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 - I'm using the same smoothing/switching cutoff function used by the CHARMM - force-fields. (I'm even using the same code to implement it, taken - from lammps charmm/coul/charmm pair style, rewritten in python.) - - """ - assert(rc2>rc1) - rsq = r*r - rc1sq = rc1*rc1 - rc2sq = rc2*rc2 - denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* - (rc2sq-rc1sq)* - (rc2sq-rc1sq))) - if rsq > rc2sq: - return 0.0 - elif rsq < rc1sq: - if derivative: - return 0.0 - else: - return 1.0 - else: - rc2sq_minus_rsq = (rc2sq - rsq) - rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq - if derivative: - return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) - else: - return (rc2sq_minus_rsq_sq * - (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) - - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) - -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -Rc1 = 22.0 -Rc2 = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - F_r = F(r, epsilon, sigma) - # Multiply U(r) & F(r) by the smoothing/switch function - U_r = U_r * S(r, Rc1, Rc2) - F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt deleted file mode 100644 index f73c0d5f1d..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt +++ /dev/null @@ -1,166 +0,0 @@ -# Description: -# -# This example shows how to build a multicomponent spherical vesicle. -# The lipid bilayer is composed of two different lipids (DPPC and DLPC), -# The vesicle contains 120 trans-membrane protein inclusions. -# -# The DPPC lipid model is described here: -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# The protein model is described here: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# The new DLPC model is a truncated version of DPPC, -# (Its behaviour has not been rigorously tested.) -# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to -# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293 -# -# NOTE: THE COORDINATES FOR THESE MOLECULES ARE GENERATED BY PACKMOL (see below) -# -# NOTE: -# This example may require additional features to be added to LAMMPS. -# If LAMMPS complains about an "Invalid pair_style", then copy the code -# in the "additional_lammps_code" directory into your LAMMPS "src" directory -# and recompile LAMMPS. - -# First, load the definitions of the molecules we will need: - -import "CGLipidBr2005.lt" -using namespace CGLipidBr2005 - -import "1beadProtSci2010.lt" -using namespace 1beadProtSci2010 - -# PREREQUISITES: -# Coordinates for the molecules in this example are loaded from an .XYZ file -# created by PACKMOL. This must be done in advance. (See ../packmol_files/) -# -# The XYZ file was created by PACKMOL in 3 steps: -# (Add the proteins, then pack lipids in the inner & outer layers around them.) -# -# step1) Creae 120 proteins. Distribute them on the surface of the sphere. -# -# step2) Keeping the coordinates from step1 fixed, -# a) first we add 9500 DPPC lipids to the inner monolayer -# b) then we add 9500 DLPC lipids to the inner monolayer -# -# step3) Keeping the coordinates from steps 1 and 2 fixed, -# a) first we add 12500 DPPC lipids to the outer monolayer -# b) then we add 12500 DLPC lipids to the outer monolayer -# -# The order that molecules are created in moltemplate should match the order -# they appear in the final XYZ file created by PACKMOL. (See above.) -# Consequently I instantiate the molecules in the same order here: - - -# Step 1) ---- protein inclusions ---- - -proteins = new 4HelixInsideOut [120] - -# Step 2a) ---- inner monolayer ---- -dppc_in = new DPPC [9500] -# Step 2b) -dlpc_in = new DLPC [9500] - -# Step 3a) ---- outer monolayer ---- -dppc_out = new DPPC [12500] -# Step 3b) -dlpc_out = new DLPC [12500] - - - -# ------------------ boundary conditions -------------------- - -write_once("Data Boundary") { - -500.0 500.0 xlo xhi - -500.0 500.0 ylo yhi - -500.0 500.0 zlo zhi -} - - -# -------- interactions between protein and lipids ---------- - -# Note: All atom types must include the full path (the name of -# the namespace which defined them as well as the atom type name). -# (This is because we are no longer inside that namespace.) - - -write_once("In Settings") { - - # Interactions between the protein and lipid atoms are usually - # determined by mixing rules. However this is not possible some - # for atoms (such as the "int" atoms in the lipid model which - # interact using -1/r^2 attraction). Lorentz-Berthelot mixing - # rules do not make sense for these atoms so we must explicitly - # define their interaction with all other atoms. - - # i j pairstylename eps sig K L - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - - # We want the interactions between hydrophobic residues and atoms in - # the interior of the lipid to be energetically similar to the attractive - # interactions between hydrophobic residues. (See 1beadProtSci2010.) - - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 - - # All other interactions between proteins and lipids are steric. - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - - - # We also add an artificial attractive interaction between the - # turn residues of the protein and the lipid head groups in - # order to keep the protein upright. This might not be necessary - - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - - # Add a weak attractive interaction between hydrophilic "sL" beads - # (Whose strength mimics the strength of interaction between tail beads - # in the lipid. This was absent from the original protein model. - # However without some kind of weak attraction between residues, - # the negative pressure in the interior of the bilayer membrane - # allways pulls the protein apart. Recall that in the membrane, - # the hydrophobic beads in the protein will face outwards towards the lipid - # tails leaving the hydrophilic amino acids of the protein in the interior. - # In reality, these polar groups form hydrogen bonds with each other.) - - pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.3286 6.0 0.4 -1 - - # However these hydrophilic amino acids are not attracted to - # the bilayer interior. - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - -} - - - - -# Finally, we must combine the two force-field styles which were used for -# the coarse-grained lipid and protein. To do that, we write one last time -# to the "In Init" section. When reading the "Init" section LAMMPS will -# read these commands last and this will override any earlier settings. - -write_once("In Init") { - # -- These styles override earlier settings -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid cosine/delta harmonic - dihedral_style hybrid fourier - improper_style none - pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" -} - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat +++ /dev/null @@ -1,1139 +0,0 @@ -# Table for the INT-INT interaction from -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# This table contains -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) - -INT -N 1130 - -1 0.02 2.0331818401e+30 1.21990910406e+33 -2 0.04 4.9638228518e+26 1.48914685554e+29 -3 0.06 3.82579033251e+24 7.65158066501e+26 -4 0.08 1.21187081343e+23 1.81780622014e+25 -5 0.1 8.32791281704e+21 9.99349538045e+23 -6 0.12 9.34030842897e+20 9.34030842897e+22 -7 0.14 1.46892540453e+20 1.25907891817e+22 -8 0.16 2.95866897809e+19 2.21900173357e+21 -9 0.18 7.19889946863e+18 4.79926631242e+20 -10 0.2 2.0331818401e+18 1.21990910406e+20 -11 0.22 6.47834392264e+17 3.53364213962e+19 -12 0.24 2.28034873754e+17 1.14017436877e+19 -13 0.26 8.72681951932e+16 4.02776285507e+18 -14 0.28 3.58624366341e+16 1.53696157003e+18 -15 0.3 1.56704372019e+16 6.26817488078e+17 -16 0.32 7.2233129348e+15 2.70874235055e+17 -17 0.34 3.48970861422e+15 1.23166186384e+17 -18 0.36 1.75754381558e+15 5.85847938527e+16 -19 0.38 9.18613895646e+14 2.90088598625e+16 -20 0.4 4.96382285179e+14 1.48914685554e+16 -21 0.42 2.76404230108e+14 7.89726371739e+15 -22 0.44 1.58162693423e+14 4.31352800247e+15 -23 0.46 9.27773983256e+13 2.42027995633e+15 -24 0.48 5.56725765996e+13 1.391814415e+15 -25 0.5 3.41111308981e+13 8.18667141564e+14 -26 0.52 2.13057117167e+13 4.91670270393e+14 -27 0.54 1.35459994024e+13 3.0102220895e+14 -28 0.56 8.75547769351e+12 1.87617379153e+14 -29 0.58 5.74645813711e+12 1.18892237325e+14 -30 0.6 3.8257903322e+12 7.65158066491e+13 -31 0.62 2.58128463312e+12 4.99603477424e+13 -32 0.64 1.7635041342e+12 3.30657025205e+13 -33 0.66 1.21901470178e+12 2.21639036726e+13 -34 0.68 8.51979641904e+11 1.50349348607e+13 -35 0.7 6.0167184547e+11 1.0314374497e+13 -36 0.72 4.29087845387e+11 7.15146409276e+12 -37 0.74 3.08855637556e+11 5.00846980094e+12 -38 0.76 2.24270970425e+11 3.54112058818e+12 -39 0.78 1.64210505205e+11 2.52631546702e+12 -40 0.8 1.2118708117e+11 1.81780621971e+12 -41 0.82 90109367359.1 1.31867367068e+12 -42 0.84 67481501334.4 9.64021449503e+11 -43 0.86 50880896383.4 7.09965997788e+11 -44 0.88 38613938681.2 5.26553710913e+11 -45 0.9 29486692086.8 3.93155896009e+11 -46 0.92 22650731882.4 2.95444330322e+11 -47 0.94 17498544395.3 2.23385674464e+11 -48 0.96 13591937526.4 1.69899220331e+11 -49 0.98 10612635712.6 1.29950642555e+11 -50 1.0 8327912706.34 99934953582.6 -51 1.02 6566502316.69 77252969474.2 -52 1.04 5201589672.36 60018343356.8 -53 1.06 4138717434.11 46853405843.3 -54 1.08 3307128665.58 36745874940.0 -55 1.1 2653529579.27 28947596241.1 -56 1.12 2137567708.15 22902511945.9 -57 1.14 1728534024.3 18195095739.0 -58 1.16 1402943799.0 14513212422.1 -59 1.18 1142752163.37 11621209113.9 -60 1.2 934030766.093 9340308300.6 -61 1.22 765981286.774 7534242773.65 -62 1.24 630196371.787 6098675145.29 -63 1.26 520103253.414 4953364870.6 -64 1.28 430542934.103 4036340534.04 -65 1.3 357450462.101 3299543229.91 -66 1.32 297610947.802 2705554551.18 -67 1.34 248472587.186 2225128105.44 -68 1.36 208002782.573 1835319108.76 -69 1.38 174576985.011 1518061159.35 -70 1.4 146892484.084 1259078837.33 -71 1.42 123901294.937 1047053582.16 -72 1.44 104757721.536 872981382.419 -73 1.46 88777241.639 729676313.267 -74 1.48 75404158.02 611385405.387 -75 1.5 64186061.7033 513488820.507 -76 1.52 54753607.1486 432265633.695 -77 1.54 46804443.7318 364710253.134 -78 1.56 40090410.0598 308388060.159 -79 1.58 34407297.9713 261321529.95 -80 1.6 29586646.6744 221900119.2 -81 1.62 25489145.661 188808745.634 -82 1.64 21999316.2868 160970856.824 -83 1.66 19021212.5921 137502982.517 -84 1.68 16474936.8715 117678352.86 -85 1.7 14293808.3245 100897694.735 -86 1.72 12422056.6082 86665727.6626 -87 1.74 10812938.3788 74572197.8496 -88 1.76 9427195.57103 64276535.39 -89 1.78 8231790.46096 55495411.7777 -90 1.8 7198865.45512 47992625.088 -91 1.82 6304885.77339 41570857.9644 -92 1.84 5529931.32911 36064946.1544 -93 1.86 4857110.59557 31336368.341 -94 1.88 4272074.43377 27268725.7382 -95 1.9 3762612.01167 23764025.6584 -96 1.92 3318314.28383 20739619.609 -97 1.94 2930293.18879 18125675.4316 -98 1.96 2590946.89128 15863086.114 -99 1.98 2293763.15199 13901736.4186 -100 2.0 2033154.33079 12199063.3122 -101 2.02 1804318.68586 10718858.1296 -102 2.04 1603123.57305 9430268.02169 -103 2.06 1426006.91783 8306962.01537 -104 2.08 1269893.96121 7326433.30293 -105 2.1 1132126.79514 6469414.48445 -106 2.12 1010404.62602 5719386.63441 -107 2.14 902733.052344 5062166.44376 -108 2.16 807380.928986 4485558.44681 -109 2.18 722843.627253 3979061.59742 -110 2.2 647811.695319 3533621.30686 -111 2.22 581144.085827 3141419.57242 -112 2.24 521845.251959 2795697.07302 -113 2.26 469045.525153 2490602.13576 -114 2.28 421984.280794 2221062.32522 -115 2.3 379995.475978 1982675.10836 -116 2.32 342495.208369 1771614.62868 -117 2.34 308970.999537 1584552.10475 -118 2.36 278972.551763 1418587.76828 -119 2.38 252103.765513 1271192.59046 -120 2.4 228015.837009 1140158.32224 -121 2.42 206401.282366 1023554.60663 -122 2.44 186988.75765 919692.114521 -123 2.46 169538.563484 827090.818108 -124 2.48 153838.739168 744452.651831 -125 2.5 139701.665073 670637.92543 -126 2.52 126961.103835 604644.949624 -127 2.54 115469.620781 545592.416037 -128 2.56 105096.332511 492704.141327 -129 2.58 95724.9397832 445295.843157 -130 2.6 87252.0069441 402763.664479 -131 2.62 79585.4554502 364574.203947 -132 2.64 72643.2434671 330255.845328 -133 2.66 66352.2073932 299391.208536 -134 2.68 60647.0444312 271610.570248 -135 2.7 55469.4181565 246586.123584 -136 2.72 50767.1714483 224026.964698 -137 2.74 46493.633237 203674.709811 -138 2.76 42607.0073083 185299.659567 -139 2.78 39069.8329526 168697.439095 -140 2.8 35848.5085794 153686.051901 -141 2.82 32912.8705664 140103.294183 -142 2.84 30235.8206098 127804.483324 -143 2.86 27792.9956998 116660.460548 -144 2.88 25562.4755962 106555.833042 -145 2.9 23524.5233195 97387.4254387 -146 2.92 21661.3547409 89062.9145204 -147 2.94 19956.9338374 81499.6244039 -148 2.96 18396.7906059 74623.4624292 -149 2.98 16967.8589974 68367.9785194 -150 3.0 15658.3325568 62673.5329856 -151 3.02 14457.5357325 57486.5596649 -152 3.04 13355.809067 52758.912937 -153 3.06 12344.4066925 48447.2886046 -154 3.08 11415.4047444 44512.7098736 -155 3.1 10561.6194689 40920.0707567 -156 3.12 9776.5339459 37637.7301715 -157 3.14 9054.23247117 34637.1508274 -158 3.16 8389.34175838 31892.5777179 -159 3.18 7776.97821258 29380.7516608 -160 3.2 7212.7006167 27080.6538766 -161 3.22 6692.4676457 24973.2780793 -162 3.24 6212.59969004 23041.4269669 -163 3.26 5769.74452856 21269.5303734 -164 3.28 5360.84644195 19643.4826615 -165 3.3 4983.1184041 18150.4972204 -166 3.32 4634.01702836 16778.97618 -167 3.34 4311.21998136 15518.393672 -168 3.36 4012.60560869 14359.191159 -169 3.38 3736.23454428 13292.6835236 -170 3.4 3480.33310029 12310.9747549 -171 3.42 3243.27825585 11406.8822043 -172 3.44 3023.58408279 10573.8684961 -173 3.46 2819.88946345 9805.98028003 -174 3.48 2630.94697101 9097.79310596 -175 3.5 2455.61279669 8444.36177626 -176 3.52 2292.83761972 7841.17560602 -177 3.54 2141.65832756 7284.11808108 -178 3.56 2001.19050257 6769.43046025 -179 3.58 1870.62160083 6293.67891689 -180 3.6 1749.20475558 5853.72485855 -181 3.62 1636.25314534 5446.69810179 -182 3.64 1531.13487237 5069.97261409 -183 3.66 1433.26830277 4721.1445646 -184 3.68 1342.11782445 4398.01245332 -185 3.7 1257.18998347 4098.55911171 -186 3.72 1178.02996319 3820.93539003 -187 3.74 1104.21837425 3563.44536511 -188 3.76 1035.36832639 3324.53291993 -189 3.78 971.122756088 3102.76956138 -190 3.8 911.151986554 2896.84335615 -191 3.82 855.151498616 2705.54887715 -192 3.84 802.83989347 2527.77806329 -193 3.86 753.957029799 2362.51190574 -194 3.88 708.262319576 2208.81288195 -195 3.9 665.533168297 2065.81806693 -196 3.92 625.563546756 1932.73285812 -197 3.94 588.162682667 1808.82525631 -198 3.96 553.153861545 1693.42065104 -199 3.98 520.373327227 1585.89706361 -200 4.0 489.669273313 1485.68080556 -201 4.02 460.900917596 1392.24251449 -202 4.04 433.937652306 1305.09353282 -203 4.06 408.6582636 1223.78259822 -204 4.08 384.950214367 1147.89281764 -205 4.1 362.708984933 1077.03889938 -206 4.12 341.837466738 1010.86461999 -207 4.14 322.245404503 949.040505266 -208 4.16 303.848882793 891.261706073 -209 4.18 286.569853265 837.246052066 -210 4.2 270.33569919 786.732267446 -211 4.22 255.078834164 739.47833469 -212 4.24 240.736332164 695.259993326 -213 4.26 227.249586386 653.869362042 -214 4.28 214.563994495 615.113673492 -215 4.3 202.628668126 578.814112106 -216 4.32 191.396164684 544.804746089 -217 4.34 180.822239621 512.931545605 -218 4.36 170.865617553 483.051479815 -219 4.38 161.487780703 455.031686127 -220 4.4 152.652773286 428.748705595 -221 4.42 144.327020575 404.087778912 -222 4.44 136.479161479 380.942197972 -223 4.46 129.07989358 359.212708377 -224 4.48 122.101829632 338.806958688 -225 4.5 115.519364658 319.638992577 -226 4.52 109.308552789 301.628780369 -227 4.54 103.446993117 284.701786758 -228 4.56 97.9137238447 268.788571763 -229 4.58 92.6891241175 253.824422244 -230 4.6 87.7548229339 239.749011508 -231 4.62 83.0936146036 226.506084761 -232 4.64 78.6893802546 214.043168343 -233 4.66 74.5270149351 202.31130085 -234 4.68 70.5923598871 191.264784422 -235 4.7 66.8721396072 180.860954593 -236 4.72 63.353903336 171.05996726 -237 4.74 60.0259706488 161.824601429 -238 4.76 56.8773808439 153.120076496 -239 4.78 53.8978458491 144.913882966 -240 4.8 51.0777063884 137.175625538 -241 4.82 48.4078911713 129.876877635 -242 4.84 45.8798788842 122.991046476 -243 4.86 43.485662782 116.493247913 -244 4.88 41.2177176913 110.360190267 -245 4.9 39.0689692529 104.570066494 -246 4.92 37.0327652428 99.1024540566 -247 4.94 35.102848823 93.9382219092 -248 4.96 33.2733335874 89.05944408 -249 4.98 31.5386802724 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a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh +++ /dev/null @@ -1,33 +0,0 @@ -# Here we generate the starting coordinates of the simulation -# using PACKMOL. - - - -# You must run each packmol commend one after the other. -# NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding -# "inp" file. This should not happen. You can also usually interrupt -# packmol after 30 minutes, and the solution at that point (an .xyz file) -# should be good enough for use. -packmol < step1_proteins.inp # This step determines the protein's location - # It takes ~20 minutes (on an intel i7) -packmol < step2_innerlayer.inp # this step builds the inner monolayer - # It takes ~90 minutes -packmol < step3_outerlayer.inp # this step builds the outer monolayer - # It takes ~4 hours - - -# NOTE: PLEASE USE "packmol", NOT "ppackmol". ("ppackmol" is the -# parallel-version of packmol using OpemMP. This example has NOT been -# tested with "ppackmol". Our impression was that the "ppackmol" -# version is more likely to get stuck in an infinite loop. -Andrew 2015-8) - - -# Step3 creates a file named "step3_outerlayer.xyz" containing the coordinates -# in all the atoms of all the molecules. Later we will run moltemplate.sh -# using the "-xyz ../system.xyz" command line argument. That will instruct -# moltemplate to look for a file named "system.xyz" in the parent directory. -# So I rename the "step3_outerlayer.xyz" file to "system.xyz", and move it -# to this directory so that later moltemplate.sh can find it. - -mv -f step3_outerlayer.xyz ../system.xyz - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp deleted file mode 100644 index abb48db7d6..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp +++ /dev/null @@ -1,49 +0,0 @@ -# Step 1: Create a sphere of proteins lying -# (In step 2 we will pack lipids around these proteins -# -# ----- Run using: ----- -# packmol < step1_proteins.inp -# (This takes about 30 minutes on an Intel i7 processor) - - -# ----- Settings: ----- - -# All the atoms from diferent proteins will be at least 50.0 Angstrons apart. -tolerance 50.0 -# (Setting "discale" to 2.0 increases the typical separation -# distance to approximately 2.0*50.0 = 100.0 Angstroms.) -discale 2.0 -# The other parameters below are optional: -nloop 10000 -maxit 20 -seed 12345 -sidemax 3000.0 -# What fraction of the molecules are moved during "large moves"? (default 0.05) -movefrac 0.05 - - -# The output file name - -output step1_proteins.xyz - - -# File types are in xyz format - -filetype xyz - - - -# First, specify the protein inclusions -# We will pack the lipids around these later - -structure protein.xyz - number 120 - atoms 68 69 70 - inside sphere 0. 0. 0. 273.75 - end atoms - atoms 65 66 67 71 72 73 - outside sphere 0. 0. 0. 325.0 - end atoms -end structure - - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp deleted file mode 100644 index 9f61960f2e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp +++ /dev/null @@ -1,70 +0,0 @@ -# NOTE: YOU MUST COMPLETE STEP 1 BEFORE RUNNING PACKMOL ON THIS FILE - -# Step 2: Pack the lipids in the inner monolayer around the proteins from step1. -# -# ----- Run using: ----- -# packmol < step2_innerlayer.inp -# (This takes about 90 minutes on an Intel i7 processor) - - -# ----- Settings: ----- - -# All the atoms from diferent molecules will be at least 5.5 Angstrons apart -tolerance 5.5 -# (Setting "discale" to 1.4 increases the typical separation -# distance to approximately 1.4*5.5 = 7.7 Angstroms.) -discale 1.4 -# The other parameters below are optional: -nloop 10000 -maxit 20 -seed 12345 -sidemax 3000.0 -# What fraction of the molecules are moved during "large moves"? (default 0.05) -movefrac 0.05 - - -# The output file name - -output step2_innerlayer.xyz - -# File types are in xyz format - -filetype xyz - - -# The proteins whose position we determined earlier in step 1 -# will be frozen in place during this step. - -structure step1_proteins.xyz - number 1 - fixed 0. 0. 0. 0. 0. 0. -end structure - - -# 9500 DPPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing inwards, and their tails (atom 5) pointing outwards. - - -structure DPPC.xyz - number 9500 - atoms 1 - inside sphere 0. 0. 0. 270.0 - end atoms - atoms 5 - outside sphere 0. 0. 0. 295.0 - end atoms -end structure - -# 9500 DLPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing inwards, and their tails (atom 4) pointing outwards. - -structure DLPC.xyz - number 9500 - atoms 1 - inside sphere 0. 0. 0. 273.0 - end atoms - atoms 4 - outside sphere 0. 0. 0. 295.0 - end atoms -end structure - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp deleted file mode 100644 index bed1c04246..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp +++ /dev/null @@ -1,70 +0,0 @@ -# NOTE: YOU MUST COMPLETE STEPS 1 AND 2 BEFORE RUNNING PACKMOL ON THIS FILE - -# Step 3: Pack the lipids in the outer monolayer around the proteins from step1. -# -# ----- Run using: ----- -# packmol < step3_outerlayer.inp -# (This takes about 4 hours on an Intel i7 processor) - - -# ----- Settings: ----- - -# All the atoms from diferent molecules will be at least 5.5 Angstrons apart -tolerance 5.5 -# (Setting "discale" to 1.4 increases the typical separation -# distance to approximately 1.4*5.5 = 7.7 Angstroms.) -discale 1.4 -# The other parameters below are optional: -nloop 10000 -maxit 20 -seed 12345 -sidemax 3000.0 -# What fraction of the molecules are moved during "large moves"? (default 0.05) -movefrac 0.05 - - -# The output file name - -output step3_outerlayer.xyz - -# File types are in xyz format - -filetype xyz - - -# The proteins and lipids whose position we determined earlier in steps 1-2 -# will be frozen in place during this step. - -structure step2_innerlayer.xyz - number 1 - fixed 0. 0. 0. 0. 0. 0. -end structure - - -# 12500 DPPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing outwards, and their tails (atom 5) pointing inwards. - - -structure DPPC.xyz - number 12500 - atoms 5 - inside sphere 0. 0. 0. 310.0 - end atoms - atoms 1 - outside sphere 0. 0. 0. 336.0 - end atoms -end structure - -# 12500 DLPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing outwards, and their tails (atom 4) pointing inwards. - -structure DLPC.xyz - number 12500 - atoms 4 - inside sphere 0. 0. 0. 313.0 - end atoms - atoms 1 - outside sphere 0. 0. 0. 332.0 - end atoms -end structure - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.min deleted file mode 100644 index 25ed25ad77..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.min +++ /dev/null @@ -1,50 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. - - - -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 250 traj_min.lammpstrj id mol type x y z ix iy iz - -# minimize - -#balance 1.3 rcb - -min_style quickmin -min_modify dmax 0.1 -minimize 1.0e-5 1.0e-7 5000 20000 - -# If minimization crashes, then instead try Langevin dynamics -# with a small timestep and a fast damping parameter. For example: -# -# timestep 0.05 -# fix fxlan all langevin 300.0 300.0 100.0 48279 -# fix fxnve all nve -# -# run 10000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.nvt deleted file mode 100644 index 253c042670..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.nvt +++ /dev/null @@ -1,63 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Commenting out: -# -# read_data system.data -# -# Instead read the data file created by "run.in.min". - -read_data system_after_min.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# Just in case the previous minimization failed, try again. -# (I don't know why this helps, but sometimes it does. Magic.) - -minimize 1.0e-5 1.0e-7 5000 20000 - -# Run main simulation - -timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 100 # time interval for printing out "thermo" data - - - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. -# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. - -run 1000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT deleted file mode 100644 index d69f1d6ffa..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT +++ /dev/null @@ -1,83 +0,0 @@ -########################################################### -# Interaction of a carbon nanotube with a pair of "mystery -# molecules" (extracted from the cnat-cnt.data/in files). -########################################################### -# Author: Aysun Itai and Andrew Jewett - -This example uses "ltemplify.py" to create molecule templates out -of two different molecules in a pre-existing LAMMPS IN/DATA file. -Then I show how to use "moltemplate.sh" to make copies of these -molecules and to move and rotate them (creating new LAMMPS IN/DATA files). - - Disclaimer: -The molecules in this example are not physically realistic. -The purpose of this example is to demonstrate ltemplify usage. - - REQUIRED INPUT FILES - -cnad-cnt.data cnad-cnt.in system.lt - - cnad-cnt.data - This is a LAMMPS data file containing the coordinates and the topology - for a system combining the two molecules together. ltemplify will extract - molecules from this file, one at a time. - - cnad-cnt.in - This file contains force-field parameters and old run settings for the system. - (We ignore the run settings in this file.) The force-field parameters in - the "cnad-cnt.in" file are only necessary because we are going to build - a completely new set of simulation input files. (We are not only going to - rotate them and duplicate the molecules.) ltemplify.py will extract the - force field parameters from this file. This approach allows us to combine - these molecules with other types of molecules later on.) - - system.lt - The "system.lt" contains the instructions what we will do with these molecules - after ltemplify.py has converted them into .LT format. In this example - it contains instructions for rotating and copying the two molecules, - (It also defines the periodic boundary conditions.) - - OUTPUT FILES - -cnad.lt -cnt.lt - -These files are referenced in system.lt. -Running moltemplate.sh on system.lt (using "moltemplate.sh system.lt") -creates new LAMMPS data and input files: -system.data, system.in, system.in.init, system.in.settings -(These files are referenced in run.in.nvt.) - -You can run a simulation from the files created by moltemplate using - -lmp_linux -i run.in.nvt - -NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY - ALTERED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY WHEN SIMULATED. - (This was done to protect the original source of the files.) - The goal of this example is only to demonstrate how to use - "ltemplify.py" to convert lammps input and data files into - LT format and back again.) - - ----------- - -Instructions: -Run the commands (follow the instructions) in these files: - -step 1) -README_step1_run_ltemplify.sh - -and then - -step 2) -README_step2_run_moltemplate.sh - -step 3) OPTIONAL - -To run a short LAMMPS simulation, you can use the "in.nvt" file, for example: - -$LAMMPS_BINARY -i run.in.nvt - -where "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -(such as lmp_linux, lmp_g++, lmp_mac, lmp_ubuntu, lmp_cygwin, etc...). - ----------- diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh deleted file mode 100755 index 4bb42d7ea6..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh +++ /dev/null @@ -1,13 +0,0 @@ -#!/bin/sh - -# Aysun Itai's LAMMPS files contain two molecules: - -# The CNAD molecule has molecule-id 1 - -ltemplify.py -name CNAD -molid "1" cnad-cnt.in cnad-cnt.data > cnad.lt - -# The CNT (carbon nanotube) corresponds to molecule-id 2 -ltemplify.py -name CNT -molid "2" cnad-cnt.in cnad-cnt.data > cnt.lt - -# This will extract both molecules and save them as separate .LT files. -# (We can include these files later when preparing new simulations.) diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh deleted file mode 100755 index 6903a855f9..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh +++ /dev/null @@ -1,22 +0,0 @@ -# --- Running Moltemplate --- -# -- Prerequisites: -- -# The "system.lt" moltemplate file links to other ".lt" files -# files you hopefully have created earlier when you ran "ltemplify.py: -# cnad.lt and cnt.lt -# If not, carry out the instructions in "README_run_ltemplify.sh". - -moltemplate.sh system.lt - -# (Note: If you have VMD installed, try this instead:) -# moltemplate.sh system.lt -vmd - - -# Moltemplate will generate various files with names ending in *.in* and *.data. -# These files are the input files directly read by LAMMPS. - -# Optional: -# The "./output_ttree/" directory is full of temporary files generated by -# moltemplate. They can be useful for debugging, but are usually thrown away. - -rm -rf output_ttree/ - diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh deleted file mode 100755 index ab9a7dc6e8..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh +++ /dev/null @@ -1,16 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" LAMMPS input script links to the input -# scripts and data files you hopefully have created earlier -# with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_run_moltemplate.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps this way: - -lmp_mpi -i run.in.nvt - -# NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY -# REMOVED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY. diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt deleted file mode 100644 index 3b9be3e9c3..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt +++ /dev/null @@ -1,50 +0,0 @@ - - ------- To view the trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - - -Later, to Load a trajectory in VMD: - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it - ------ Wrap the coordinates to the unit cell - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Enter: - - DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT. - LOOKUP "pbctools" FOR DETAILS. - - pbc wrap -compound res -all - pbc box - -3) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data deleted file mode 100644 index 1f18ff4aef..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data +++ /dev/null @@ -1,1157 +0,0 @@ -Created by Aysun Itai and modified by Andrew Jewett -NOTE: This file has been extensively modified. -Only the bond connectivity and atomic positions are accurate. - - 101 atoms - 134 bonds - 252 angles - 457 dihedrals - 0 impropers - - 16 atom types - 24 bond types - 50 angle types - 78 dihedral types - 0 improper types - - 0 50 xlo xhi - 0 50 ylo yhi - 0 50 zlo zhi - -Masses - - 1 10.0 - 2 10.0 # atom type names often appear - 3 10.0 # in the comments follwing - 4 10.0 # each line in the Masses section - 5 10.0 - 6 10.0 - 7 10.0 - 8 10.0 - 9 10.0 - 10 10.0 - 11 10.0 - 12 10.0 - 13 10.0 - 14 10.0 - 15 10.0 - 16 10.0 - -Atoms - -1 2 1 0.000000 12.345 10.000 4.328 -2 2 1 0.000000 12.031 11.173 5.037 -3 2 1 0.000000 12.031 11.173 6.455 -4 2 1 0.000000 11.173 12.031 7.164 -5 2 1 0.000000 11.173 12.031 4.328 -6 2 1 0.000000 10.000 12.345 5.037 -7 2 1 0.000000 10.000 12.345 6.455 -8 2 1 0.000000 8.827 12.031 7.164 -9 2 1 0.000000 8.827 12.031 4.328 -10 2 1 0.000000 7.969 11.173 5.037 -11 2 1 0.000000 7.969 11.173 6.455 -12 2 1 0.000000 7.655 10.000 7.164 -13 2 1 0.000000 7.655 10.000 4.328 -14 2 1 0.000000 7.969 8.827 5.037 -15 2 1 0.000000 7.969 8.827 6.455 -16 2 1 0.000000 8.827 7.969 7.164 -17 2 1 0.000000 8.827 7.969 4.328 -18 2 1 0.000000 10.000 7.655 5.037 -19 2 1 0.000000 10.000 7.655 6.455 -20 2 1 0.000000 11.173 7.969 7.164 -21 2 1 0.000000 11.173 7.969 4.328 -22 2 1 0.000000 12.031 8.827 5.037 -23 2 1 0.000000 12.031 8.827 6.455 -24 2 1 0.000000 12.345 10.000 7.164 -25 2 1 0.000000 12.345 10.000 8.582 -26 2 1 0.000000 12.031 11.173 9.291 -27 2 1 0.000000 12.031 11.173 10.709 -28 2 1 0.000000 11.173 12.031 11.418 -29 2 1 0.000000 11.173 12.031 8.582 -30 2 1 0.000000 10.000 12.345 9.291 -31 2 1 0.000000 10.000 12.345 10.709 -32 2 1 0.000000 8.827 12.031 11.418 -33 2 1 0.000000 8.827 12.031 8.582 -34 2 1 0.000000 7.969 11.173 9.291 -35 2 1 0.000000 7.969 11.173 10.709 -36 2 1 0.000000 7.655 10.000 11.418 -37 2 1 0.000000 7.655 10.000 8.582 -38 2 1 0.000000 7.969 8.827 9.291 -39 2 1 0.000000 7.969 8.827 10.709 -40 2 1 0.000000 8.827 7.969 11.418 -41 2 1 0.000000 8.827 7.969 8.582 -42 2 1 0.000000 10.000 7.655 9.291 -43 2 1 0.000000 10.000 7.655 10.709 -44 2 1 0.000000 11.173 7.969 11.418 -45 2 1 0.000000 11.173 7.969 8.582 -46 2 1 0.000000 12.031 8.827 9.291 -47 2 1 0.000000 12.031 8.827 10.709 -48 2 1 0.000000 12.345 10.000 11.418 -49 2 1 0.000000 12.345 10.000 12.836 -50 2 1 0.000000 12.031 11.173 13.545 -51 2 1 0.000000 12.031 11.173 14.963 -52 2 1 0.000000 11.173 12.031 15.672 -53 2 1 0.000000 11.173 12.031 12.836 -54 2 1 0.000000 10.000 12.345 13.545 -55 2 1 0.000000 10.000 12.345 14.963 -56 2 1 0.000000 8.827 12.031 15.672 -57 2 1 0.000000 8.827 12.031 12.836 -58 2 1 0.000000 7.969 11.173 13.545 -59 2 1 0.000000 7.969 11.173 14.963 -60 2 1 0.000000 7.655 10.000 15.672 -61 2 1 0.000000 7.655 10.000 12.836 -62 2 1 0.000000 7.969 8.827 13.545 -63 2 1 0.000000 7.969 8.827 14.963 -64 2 1 0.000000 8.827 7.969 15.672 -65 2 1 0.000000 8.827 7.969 12.836 -66 2 1 0.000000 10.000 7.655 13.545 -67 2 1 0.000000 10.000 7.655 14.963 -68 2 1 0.000000 11.173 7.969 15.672 -69 2 1 0.000000 11.173 7.969 12.836 -70 2 1 0.000000 12.031 8.827 13.545 -71 2 1 0.000000 12.031 8.827 14.963 -72 2 1 0.000000 12.345 10.000 15.672 -73 1 9 -0.18 -3.365 0.678 1.133 -74 1 4 0.09 -2.854 1.624 1.417 -75 1 4 0.09 -4.302 0.58 1.719 -76 1 9 -0.09 -1.647 -0.716 0.047 -77 1 4 0.09 -1.451 -1.802 -0.11 -78 1 10 -0.18 -2.425 -0.518 1.369 -79 1 5 0.09 -1.756 -0.365 2.24 -80 1 5 0.09 -3.037 -1.427 1.561 -81 1 11 -0.09 -3.628 0.67 -0.366 -82 1 4 0.09 -3.892 1.592 -0.905 -83 1 10 -0.18 -4.015 -0.644 -0.985 -84 1 5 0.09 -4.264 -1.466 -0.292 -85 1 5 0.09 -4.56 -0.575 -1.945 -86 1 12 -0.09 -2.584 -0.196 -1.019 -87 1 4 0.09 -2.203 0.152 -1.987 -88 1 8 0.28 1.737 0.629 -0.049 -89 1 16 -0.71 1.009 1.811 -0.085 -90 1 7 0.34 -0.238 1.412 -0.066 -91 1 3 0.12 -1.102 2.079 -0.079 -92 1 14 -0.05 -0.385 0.043 -0.026 -93 1 15 -0.74 3.524 -0.923 0.002 -94 1 7 0.5 2.59 -1.876 0.037 -95 1 3 0.13 2.97 -2.901 0.072 -96 1 15 -0.75 1.258 -1.76 0.035 -97 1 8 0.43 0.895 -0.468 -0.01 -98 1 6 0.46 3.123 0.37 -0.042 -99 1 13 -0.77 4.058 1.336 -0.077 -100 1 2 0.38 5.012 1.052 -0.068 -101 1 2 0.38 3.805 2.299 -0.107 - - -Bond Coeffs - - 1 2.0 1.4 - 2 2.0 1.4 # comments can appear - 3 2.0 1.4 # at the end of lines - 4 2.0 1.4 # in each data file section - 5 2.0 1.1 - 6 2.0 1.4 - 7 2.0 1.4 - 8 2.0 1.4 - 9 2.0 1.4 - 10 2.0 1.4 - 11 2.0 1.4 - 12 2.0 1.4 - 13 2.0 1.4 - 14 2.0 1.4 - 15 2.0 1.4 - 16 2.0 1.1 - 17 2.0 1.4 - 18 2.0 1.4 - 19 2.0 1.1 - 20 2.0 1.4 - 21 2.0 1.4 - 22 2.0 1.1 - 23 2.0 1.1 - 24 2.0 1.1 - -Bonds - -1 1 1 2 # descriptive comments can -2 1 1 22 # appear at the end of lines -3 1 2 3 # in each data file section -4 1 2 5 # (removed from this file) -5 1 3 24 -6 1 3 4 -7 1 4 7 -8 1 4 29 -9 1 5 6 -10 1 6 7 -11 1 6 9 -12 1 7 8 -13 1 8 33 -14 1 8 11 -15 1 9 10 -16 1 10 13 -17 1 10 11 -18 1 11 12 -19 1 12 15 -20 1 12 37 -21 1 13 14 -22 1 14 17 -23 1 14 15 -24 1 15 16 -25 1 16 19 -26 1 16 41 -27 1 17 18 -28 1 18 21 -29 1 18 19 -30 1 19 20 -31 1 20 23 -32 1 20 45 -33 1 21 22 -34 1 22 23 -35 1 23 24 -36 1 24 25 -37 1 25 26 -38 1 25 46 -39 1 26 27 -40 1 26 29 -41 1 27 48 -42 1 27 28 -43 1 28 31 -44 1 28 53 -45 1 29 30 -46 1 30 31 -47 1 30 33 -48 1 31 32 -49 1 32 57 -50 1 32 35 -51 1 33 34 -52 1 34 37 -53 1 34 35 -54 1 35 36 -55 1 36 39 -56 1 36 61 -57 1 37 38 -58 1 38 41 -59 1 38 39 -60 1 39 40 -61 1 40 43 -62 1 40 65 -63 1 41 42 -64 1 42 45 -65 1 42 43 -66 1 43 44 -67 1 44 47 -68 1 44 69 -69 1 45 46 -70 1 46 47 -71 1 47 48 -72 1 48 49 -73 1 49 50 -74 1 49 70 -75 1 50 51 -76 1 50 53 -77 1 51 72 -78 1 51 52 -79 1 52 55 -80 1 53 54 -81 1 54 55 -82 1 54 57 -83 1 55 56 -84 1 56 59 -85 1 57 58 -86 1 58 61 -87 1 58 59 -88 1 59 60 -89 1 60 63 -90 1 61 62 -91 1 62 65 -92 1 62 63 -93 1 63 64 -94 1 64 67 -95 1 65 66 -96 1 66 69 -97 1 66 67 -98 1 67 68 -99 1 68 71 -100 1 69 70 -101 1 70 71 -102 1 71 72 -103 13 73 81 -104 19 73 74 -105 19 73 75 -106 18 76 78 -107 19 76 77 -108 20 76 92 -109 18 78 73 -110 23 78 79 -111 23 78 80 -112 14 81 86 -113 15 81 83 -114 16 81 82 -115 21 83 86 -116 23 83 84 -117 23 83 85 -118 17 86 76 -119 22 86 87 -120 12 88 89 -121 8 89 90 -122 5 90 91 -123 10 92 97 -124 6 92 90 -125 4 93 98 -126 7 94 93 -127 5 94 95 -128 7 94 96 -129 11 97 96 -130 9 97 88 -131 3 98 99 -132 2 98 88 -133 24 99 100 -134 24 99 101 - - -Angle Coeffs - - 1 0 120.0 0 2.0 - 2 0 120.0 0 2.0 # comments can appear - 3 0 120.0 0 2.0 # at the end of lines - 4 0 120.0 0 2.0 # in each data file section - 5 0 120.0 0 2.0 - 6 0 120.0 0 2.0 - 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100644 index 1f403e2bd0..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in +++ /dev/null @@ -1,49 +0,0 @@ -#Created by Aysun Itai and modified by Andrew Jewett -# NOTE: This file has been extensively modified. -# Only the bond connectivity and atomic positions are accurate. - -units real - -neigh_modify delay 2 every 1 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -pair_style lj/charmm/coul/charmm 8.0 10.0 -pair_modify mix arithmetic - -read_data cnad-cnt.data - -pair_coeff 1 1 0.02 4.0 -pair_coeff 2 2 0.02 1.0 # atoms will not interact sterically -pair_coeff 3 3 0.02 2.0 # in this version of the file. -pair_coeff 4 4 0.02 2.0 # (All pair forces and atom names removed) -pair_coeff 5 5 0.02 2.0 -pair_coeff 6 6 0.02 3.0 -pair_coeff 7 7 0.02 3.0 -pair_coeff 8 8 0.02 3.0 -pair_coeff 9 9 0.02 4.0 -pair_coeff 10 10 0.02 4.0 -pair_coeff 11 11 0.02 4.0 -pair_coeff 12 12 0.02 4.0 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a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/for_visualization/psf_file_created_by_topotools/cnad-cnt_orig.psf +++ /dev/null @@ -1,489 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD generated structure x-plor psf file - - 101 !NATOM - 1 2 1 1 0.000000 10.0000 0 - 2 2 1 1 0.000000 10.0000 0 - 3 2 1 1 0.000000 10.0000 0 - 4 2 1 1 0.000000 10.0000 0 - 5 2 1 1 0.000000 10.0000 0 - 6 2 1 1 0.000000 10.0000 0 - 7 2 1 1 0.000000 10.0000 0 - 8 2 1 1 0.000000 10.0000 0 - 9 2 1 1 0.000000 10.0000 0 - 10 2 1 1 0.000000 10.0000 0 - 11 2 1 1 0.000000 10.0000 0 - 12 2 1 1 0.000000 10.0000 0 - 13 2 1 1 0.000000 10.0000 0 - 14 2 1 1 0.000000 10.0000 0 - 15 2 1 1 0.000000 10.0000 0 - 16 2 1 1 0.000000 10.0000 0 - 17 2 1 1 0.000000 10.0000 0 - 18 2 1 1 0.000000 10.0000 0 - 19 2 1 1 0.000000 10.0000 0 - 20 2 1 1 0.000000 10.0000 0 - 21 2 1 1 0.000000 10.0000 0 - 22 2 1 1 0.000000 10.0000 0 - 23 2 1 1 0.000000 10.0000 0 - 24 2 1 1 0.000000 10.0000 0 - 25 2 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83 86 87 86 81 83 85 - 85 83 86 87 86 76 92 97 - 86 76 92 90 92 76 86 87 - 88 98 99 100 88 98 99 101 - 94 93 98 88 90 92 97 88 - 94 96 97 88 88 89 90 92 - 88 89 90 91 89 90 92 97 - 89 88 98 99 89 88 98 93 - 89 88 97 92 89 88 97 96 - 90 92 97 96 98 88 89 90 - 97 88 89 90 91 90 92 97 - 94 96 97 92 98 88 97 92 - 93 98 99 100 93 98 99 101 - 97 88 98 93 93 94 96 97 - 94 93 98 99 98 93 94 95 - 95 94 96 97 98 88 97 96 - 98 93 94 96 - - 0 !NIMPHI: impropers - - - 0 !NDON: donors - - - 0 !NACC: acceptors - - - 0 !NNB - - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 - - 1 0 !NGRP - 0 0 0 - diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt deleted file mode 100644 index abaa3a2254..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/run.in.nvt +++ /dev/null @@ -1,46 +0,0 @@ -########################################################### -# Interaction of a carbon nanotube with a pair of mystery -# molecules (extracted from the cnat-cnt.data/in files). -########################################################### -# -# define the system being simulated: - -# -- init section -- -include system.in.init - -# -- atom definition section -- - -read_data system.data - -# -- settings section -- - -include system.in.settings - -# -- run section -- - - -timestep 0.05 -dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# The Nose-Hoover thermostat used with "fix nvt" can produce very odd-looking -# dynamics in dilute systems with few atoms (such as this one). -# Commenting this next line out: - -# fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 - -# Alternately, I receive fewer questions if I use langevin/nve instead: -fix fxlan all langevin 300.0 300.0 1000.0 48279 scale 3 1.5 -fix fxnve all nve - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data -#thermo_modify flush yes - -#restart 1000000 restart_nvt - -run 500000 - -write_data system_after_nvt.data - - diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt deleted file mode 100644 index 70fdb7548b..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/system.lt +++ /dev/null @@ -1,29 +0,0 @@ -#Define the CNT and CNAD molecules, by including the files which define them -import cnt.lt -import cnad.lt - -# The cnt's center was originally at position 10,10,10, -# so I moved it back to the origin -cnt = new CNT.move(-10,-10,-10) - -# Rotation around the center of mass does not work (yet), -# so instead you have to move the molecule to the origin, -# rotate it, and move it back to where you want it. -# That's why the next line contains move().rot().move() -# I'll add center-of-mass rotation as a later feature. - -cnad1 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(90,0,1,0).move(-7,0,0) -cnad2 = new CNAD.move(0.611276,-0.0237931,-0.0487586).rot(-90,0,1,0).move(7,0,0) - - -# You can leave the periodic boundary conditions unspecified -# and change them later, OR you can declare them -# using the "write_once("Data Boundary") {}" command: - -write_once("Data Boundary") -{ - 0 50.0 xlo xhi - 0 50.0 ylo yhi - 0 50.0 zlo zhi -} - diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT deleted file mode 100644 index 0e58ef44c7..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT +++ /dev/null @@ -1,10 +0,0 @@ -This is a simple system of 260 water molecules. - -In this example, the coordinates of the atoms are read from a PDB file -instead of being specified manually (as well as the boundary information). - -The PDB file was generated by the useful "solvate" utility which comes with VMD. -(To generate this file yourself, run VMD, click on the "Extensions" menu, -and select Modeling-->Add Solvation Box. -In this example, I made a box whose x,y,z dimensions were 16,24,24.) - diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh deleted file mode 100755 index 2944f68403..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh deleted file mode 100755 index 5d2be21331..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh +++ /dev/null @@ -1,32 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - -cd moltemplate_files/ # (The .lt input files are in this directory) - - moltemplate.sh -pdb solvate.pdb system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - -# -#This will prepare LAMMPS input files for a box of water -#(In this example, we are using the "SPC/E" water model.) -#The number of water molecules in the "wat = new SPCE [260]" command -#must equal the number of water molecules in the PDB file. -# -#Coordinates and boundary-box information is read from the .pdb file. -# -#You can also specify this information directly in the ttree file. -#See the comments section in "system.lt" for details. -# diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt deleted file mode 100644 index 8063d535f8..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt +++ /dev/null @@ -1,64 +0,0 @@ - ------- Instructions to view a trajectory in VMD -------- - - ------- Disclaimer ------- - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - - (Note, at this point the image shown in the VMD graphics window may - not appear correct or incomplete. The coordinates of the atoms may - overlap if you asked moltemplate.sh to load your coordinates from - a PDB or XYZ file. - However, later after you have run a simulation, the trajectories - should appear reasonably correct when you load them in VMD using - the PSF file you just generated.) - - -Later, to Load a trajectory in VMD: - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it - ------ Wrap the coordinates to the unit cell - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Enter: - - DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT. - LOOKUP "pbctools" FOR DETAILS. - - pbc wrap -compound res -all - pbc box - - # If you have a solute of type 1, then use this: - #pbc wrap -sel type=1 -all -centersel type=2 -center com - -"1" corresponds to the "O" atom type -"2" corresponds to the "H" atom type - -3) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types: - -sed -e 's/ 1 1 / O O /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > system.psf - -(If you do this, I guess that you might have to use - "type=O" and "type=H" in step 2 above.) diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh deleted file mode 100755 index 4ebc7b17a3..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh +++ /dev/null @@ -1,11 +0,0 @@ - -# Run moltemplate this way: - -moltemplate.sh -pdb solvate.pdb system.lt - - -# The PDB file was generated by the "solvate" utility which comes with VMD. -# (To generate this file yourself, run VMD, click on the "Extensions" menu, -# and select Modeling-->Add Solvation Box. -# In this example, I made a box whose x,y,z dimensions were 16,24,24.) - diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb deleted file mode 100644 index 0ed5103cbb..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb +++ /dev/null @@ -1,782 +0,0 @@ -CRYST1 16.000 24.000 24.000 90.00 90.00 90.00 P 1 1 -ATOM 1 OH2 TIP3W 5 3.668 10.082 15.904 1.00 0.00 WT1 O -ATOM 2 H1 TIP3W 5 3.224 10.451 15.101 1.00 0.00 WT1 H -ATOM 3 H2 TIP3W 5 3.092 10.379 16.627 1.00 0.00 WT1 H -ATOM 4 OH2 TIP3W 7 6.033 4.876 20.891 1.00 0.00 WT1 O -ATOM 5 H1 TIP3W 7 6.078 5.224 21.798 1.00 0.00 WT1 H -ATOM 6 H2 TIP3W 7 6.592 4.088 20.961 1.00 0.00 WT1 H -ATOM 7 OH2 TIP3W 21 5.186 16.696 12.072 1.00 0.00 WT1 O -ATOM 8 H1 TIP3W 21 6.083 16.979 11.816 1.00 0.00 WT1 H -ATOM 9 H2 TIP3W 21 5.337 15.832 12.490 1.00 0.00 WT1 H -ATOM 10 OH2 TIP3W 29 8.324 13.811 21.332 1.00 0.00 WT1 O -ATOM 11 H1 TIP3W 29 8.633 13.348 22.112 1.00 0.00 WT1 H -ATOM 12 H2 TIP3W 29 8.506 13.116 20.645 1.00 0.00 WT1 H -ATOM 13 OH2 TIP3W 44 3.786 16.318 1.310 1.00 0.00 WT1 O -ATOM 14 H1 TIP3W 44 3.781 15.388 1.196 1.00 0.00 WT1 H -ATOM 15 H2 TIP3W 44 4.528 16.580 0.781 1.00 0.00 WT1 H -ATOM 16 OH2 TIP3W 46 6.205 6.991 18.442 1.00 0.00 WT1 O -ATOM 17 H1 TIP3W 46 6.782 7.347 19.152 1.00 0.00 WT1 H -ATOM 18 H2 TIP3W 46 5.309 7.062 18.800 1.00 0.00 WT1 H -ATOM 19 OH2 TIP3W 48 2.750 8.844 9.629 1.00 0.00 WT1 O -ATOM 20 H1 TIP3W 48 2.110 8.290 9.998 1.00 0.00 WT1 H -ATOM 21 H2 TIP3W 48 2.164 9.245 8.962 1.00 0.00 WT1 H -ATOM 22 OH2 TIP3W 52 3.935 16.195 22.109 1.00 0.00 WT1 O -ATOM 23 H1 TIP3W 52 4.870 16.034 21.985 1.00 0.00 WT1 H -ATOM 24 H2 TIP3W 52 3.655 15.367 22.581 1.00 0.00 WT1 H -ATOM 25 OH2 TIP3W 64 10.674 8.909 4.986 1.00 0.00 WT1 O -ATOM 26 H1 TIP3W 64 10.998 8.871 5.932 1.00 0.00 WT1 H -ATOM 27 H2 TIP3W 64 9.748 9.270 5.075 1.00 0.00 WT1 H -ATOM 28 OH2 TIP3W 67 0.002 5.667 14.591 1.00 0.00 WT1 O -ATOM 29 H1 TIP3W 67 0.483 5.990 13.830 1.00 0.00 WT1 H -ATOM 30 H2 TIP3W 67 0.608 5.781 15.347 1.00 0.00 WT1 H -ATOM 31 OH2 TIP3W 68 9.882 9.156 14.916 1.00 0.00 WT1 O -ATOM 32 H1 TIP3W 68 9.574 9.753 15.597 1.00 0.00 WT1 H -ATOM 33 H2 TIP3W 68 10.021 8.264 15.289 1.00 0.00 WT1 H -ATOM 34 OH2 TIP3W 87 1.661 6.681 1.943 1.00 0.00 WT1 O -ATOM 35 H1 TIP3W 87 1.943 5.739 1.981 1.00 0.00 WT1 H -ATOM 36 H2 TIP3W 87 0.778 6.599 1.483 1.00 0.00 WT1 H -ATOM 37 OH2 TIP3W 88 4.821 20.603 11.239 1.00 0.00 WT1 O -ATOM 38 H1 TIP3W 88 5.466 20.782 11.963 1.00 0.00 WT1 H -ATOM 39 H2 TIP3W 88 5.384 20.914 10.456 1.00 0.00 WT1 H -ATOM 40 OH2 TIP3W 90 15.022 20.855 12.831 1.00 0.00 WT1 O -ATOM 41 H1 TIP3W 90 14.222 20.809 13.292 1.00 0.00 WT1 H -ATOM 42 H2 TIP3W 90 14.673 21.057 11.918 1.00 0.00 WT1 H -ATOM 43 OH2 TIP3W 94 1.339 3.782 22.814 1.00 0.00 WT1 O -ATOM 44 H1 TIP3W 94 0.839 3.425 22.087 1.00 0.00 WT1 H -ATOM 45 H2 TIP3W 94 1.775 3.077 23.138 1.00 0.00 WT1 H -ATOM 46 OH2 TIP3W 95 0.485 15.137 22.476 1.00 0.00 WT1 O -ATOM 47 H1 TIP3W 95 0.644 15.425 23.349 1.00 0.00 WT1 H -ATOM 48 H2 TIP3W 95 0.312 15.961 21.975 1.00 0.00 WT1 H -ATOM 49 OH2 TIP3W 111 10.426 7.604 2.404 1.00 0.00 WT1 O -ATOM 50 H1 TIP3W 111 10.761 8.401 1.994 1.00 0.00 WT1 H -ATOM 51 H2 TIP3W 111 10.248 7.889 3.308 1.00 0.00 WT1 H -ATOM 52 OH2 TIP3W 113 4.269 22.752 16.265 1.00 0.00 WT1 O -ATOM 53 H1 TIP3W 113 4.149 23.680 15.888 1.00 0.00 WT1 H -ATOM 54 H2 TIP3W 113 5.061 22.796 16.776 1.00 0.00 WT1 H -ATOM 55 OH2 TIP3W 130 10.926 5.365 1.018 1.00 0.00 WT1 O -ATOM 56 H1 TIP3W 130 11.138 4.769 1.754 1.00 0.00 WT1 H -ATOM 57 H2 TIP3W 130 10.657 6.212 1.493 1.00 0.00 WT1 H -ATOM 58 OH2 TIP3W 133 8.647 4.314 19.278 1.00 0.00 WT1 O -ATOM 59 H1 TIP3W 133 7.964 3.611 19.326 1.00 0.00 WT1 H -ATOM 60 H2 TIP3W 133 8.043 5.064 19.153 1.00 0.00 WT1 H -ATOM 61 OH2 TIP3W 134 8.381 17.319 23.275 1.00 0.00 WT1 O -ATOM 62 H1 TIP3W 134 7.516 17.340 23.695 1.00 0.00 WT1 H -ATOM 63 H2 TIP3W 134 8.431 18.263 23.009 1.00 0.00 WT1 H -ATOM 64 OH2 TIP3W 150 4.299 17.774 7.169 1.00 0.00 WT1 O -ATOM 65 H1 TIP3W 150 3.303 17.803 7.322 1.00 0.00 WT1 H -ATOM 66 H2 TIP3W 150 4.533 18.755 6.924 1.00 0.00 WT1 H -ATOM 67 OH2 TIP3W 152 8.892 12.977 5.321 1.00 0.00 WT1 O -ATOM 68 H1 TIP3W 152 8.119 12.478 5.443 1.00 0.00 WT1 H -ATOM 69 H2 TIP3W 152 9.342 12.557 4.536 1.00 0.00 WT1 H -ATOM 70 OH2 TIP3W 167 2.174 18.468 2.212 1.00 0.00 WT1 O -ATOM 71 H1 TIP3W 167 2.632 17.628 2.203 1.00 0.00 WT1 H -ATOM 72 H2 TIP3W 167 2.931 19.120 2.281 1.00 0.00 WT1 H -ATOM 73 OH2 TIP3W 239 13.612 17.680 18.622 1.00 0.00 WT1 O -ATOM 74 H1 TIP3W 239 13.744 17.414 19.508 1.00 0.00 WT1 H -ATOM 75 H2 TIP3W 239 14.526 17.831 18.347 1.00 0.00 WT1 H -ATOM 76 OH2 TIP3W 443 9.935 12.876 10.191 1.00 0.00 WT1 O -ATOM 77 H1 TIP3W 443 9.709 12.098 9.634 1.00 0.00 WT1 H -ATOM 78 H2 TIP3W 443 9.472 12.766 11.018 1.00 0.00 WT1 H -ATOM 79 OH2 TIP3W 450 7.060 2.074 19.830 1.00 0.00 WT1 O -ATOM 80 H1 TIP3W 450 7.650 1.619 20.528 1.00 0.00 WT1 H -ATOM 81 H2 TIP3W 450 6.148 1.796 20.035 1.00 0.00 WT1 H -ATOM 82 OH2 TIP3W 465 13.891 1.919 2.992 1.00 0.00 WT1 O -ATOM 83 H1 TIP3W 465 14.198 2.681 3.422 1.00 0.00 WT1 H -ATOM 84 H2 TIP3W 465 13.212 1.577 3.578 1.00 0.00 WT1 H -ATOM 85 OH2 TIP3W 466 8.823 10.581 8.827 1.00 0.00 WT1 O -ATOM 86 H1 TIP3W 466 8.183 10.753 8.148 1.00 0.00 WT1 H -ATOM 87 H2 TIP3W 466 8.389 10.061 9.534 1.00 0.00 WT1 H -ATOM 88 OH2 TIP3W 469 9.078 11.967 12.734 1.00 0.00 WT1 O -ATOM 89 H1 TIP3W 469 8.228 11.561 12.993 1.00 0.00 WT1 H -ATOM 90 H2 TIP3W 469 9.512 12.194 13.560 1.00 0.00 WT1 H -ATOM 91 OH2 TIP3W 484 10.282 0.640 2.053 1.00 0.00 WT1 O -ATOM 92 H1 TIP3W 484 10.367 0.959 3.016 1.00 0.00 WT1 H -ATOM 93 H2 TIP3W 484 9.743 1.323 1.667 1.00 0.00 WT1 H -ATOM 94 OH2 TIP3W 485 4.618 8.125 7.777 1.00 0.00 WT1 O -ATOM 95 H1 TIP3W 485 5.405 7.919 8.314 1.00 0.00 WT1 H -ATOM 96 H2 TIP3W 485 4.002 8.458 8.422 1.00 0.00 WT1 H -ATOM 97 OH2 TIP3W 486 3.403 4.687 9.815 1.00 0.00 WT1 O -ATOM 98 H1 TIP3W 486 3.109 5.272 9.097 1.00 0.00 WT1 H -ATOM 99 H2 TIP3W 486 3.817 3.973 9.327 1.00 0.00 WT1 H -ATOM 100 OH2 TIP3W 489 3.276 7.465 19.325 1.00 0.00 WT1 O -ATOM 101 H1 TIP3W 489 2.772 6.991 19.964 1.00 0.00 WT1 H -ATOM 102 H2 TIP3W 489 3.604 8.288 19.753 1.00 0.00 WT1 H -ATOM 103 OH2 TIP3W 503 3.119 10.325 13.158 1.00 0.00 WT1 O -ATOM 104 H1 TIP3W 503 3.598 10.900 12.512 1.00 0.00 WT1 H -ATOM 105 H2 TIP3W 503 3.440 9.430 12.962 1.00 0.00 WT1 H -ATOM 106 OH2 TIP3W 506 2.378 5.806 16.253 1.00 0.00 WT1 O -ATOM 107 H1 TIP3W 506 2.157 6.161 17.099 1.00 0.00 WT1 H -ATOM 108 H2 TIP3W 506 3.301 6.032 16.126 1.00 0.00 WT1 H -ATOM 109 OH2 TIP3W 507 6.382 22.271 2.319 1.00 0.00 WT1 O -ATOM 110 H1 TIP3W 507 5.550 22.035 1.847 1.00 0.00 WT1 H -ATOM 111 H2 TIP3W 507 6.859 21.472 2.192 1.00 0.00 WT1 H -ATOM 112 OH2 TIP3W 509 4.017 3.905 19.418 1.00 0.00 WT1 O -ATOM 113 H1 TIP3W 509 3.142 4.042 19.132 1.00 0.00 WT1 H -ATOM 114 H2 TIP3W 509 4.582 4.727 19.295 1.00 0.00 WT1 H -ATOM 115 OH2 TIP3W 511 2.344 20.472 21.631 1.00 0.00 WT1 O -ATOM 116 H1 TIP3W 511 2.932 20.821 20.945 1.00 0.00 WT1 H -ATOM 117 H2 TIP3W 511 1.467 20.548 21.138 1.00 0.00 WT1 H -ATOM 118 OH2 TIP3W 517 14.526 10.532 20.137 1.00 0.00 WT1 O -ATOM 119 H1 TIP3W 517 14.162 9.733 20.503 1.00 0.00 WT1 H -ATOM 120 H2 TIP3W 517 14.466 10.420 19.194 1.00 0.00 WT1 H -ATOM 121 OH2 TIP3W 533 5.573 14.804 19.090 1.00 0.00 WT1 O -ATOM 122 H1 TIP3W 533 5.959 15.339 19.808 1.00 0.00 WT1 H -ATOM 123 H2 TIP3W 533 5.869 15.413 18.331 1.00 0.00 WT1 H -ATOM 124 OH2 TIP3W 543 5.458 13.097 4.589 1.00 0.00 WT1 O -ATOM 125 H1 TIP3W 543 5.673 13.019 3.612 1.00 0.00 WT1 H -ATOM 126 H2 TIP3W 543 4.899 13.894 4.657 1.00 0.00 WT1 H -ATOM 127 OH2 TIP3W 550 4.552 1.370 20.330 1.00 0.00 WT1 O -ATOM 128 H1 TIP3W 550 4.274 2.194 19.953 1.00 0.00 WT1 H -ATOM 129 H2 TIP3W 550 4.235 0.801 19.571 1.00 0.00 WT1 H -ATOM 130 OH2 TIP3W 554 5.160 13.744 7.954 1.00 0.00 WT1 O -ATOM 131 H1 TIP3W 554 6.048 13.422 8.207 1.00 0.00 WT1 H -ATOM 132 H2 TIP3W 554 5.008 14.493 8.528 1.00 0.00 WT1 H -ATOM 133 OH2 TIP3W 558 10.390 6.386 18.828 1.00 0.00 WT1 O -ATOM 134 H1 TIP3W 558 10.688 6.484 19.731 1.00 0.00 WT1 H -ATOM 135 H2 TIP3W 558 9.844 5.589 18.921 1.00 0.00 WT1 H -ATOM 136 OH2 TIP3W 562 1.678 21.942 1.035 1.00 0.00 WT1 O -ATOM 137 H1 TIP3W 562 1.272 21.280 1.592 1.00 0.00 WT1 H -ATOM 138 H2 TIP3W 562 1.498 22.809 1.493 1.00 0.00 WT1 H -ATOM 139 OH2 TIP3W 568 9.630 21.547 3.000 1.00 0.00 WT1 O -ATOM 140 H1 TIP3W 568 9.601 22.471 2.643 1.00 0.00 WT1 H -ATOM 141 H2 TIP3W 568 9.287 20.954 2.312 1.00 0.00 WT1 H -ATOM 142 OH2 TIP3W 575 2.344 10.571 2.624 1.00 0.00 WT1 O -ATOM 143 H1 TIP3W 575 2.122 10.753 3.553 1.00 0.00 WT1 H -ATOM 144 H2 TIP3W 575 2.947 9.791 2.617 1.00 0.00 WT1 H -ATOM 145 OH2 TIP3W 584 0.823 23.668 2.888 1.00 0.00 WT1 O -ATOM 146 H1 TIP3W 584 1.636 23.316 3.340 1.00 0.00 WT1 H -ATOM 147 H2 TIP3W 584 0.253 23.978 3.640 1.00 0.00 WT1 H -ATOM 148 OH2 TIP3W 594 2.710 6.185 7.540 1.00 0.00 WT1 O -ATOM 149 H1 TIP3W 594 2.467 6.236 6.561 1.00 0.00 WT1 H -ATOM 150 H2 TIP3W 594 3.410 6.855 7.580 1.00 0.00 WT1 H -ATOM 151 OH2 TIP3W 595 6.911 19.458 17.335 1.00 0.00 WT1 O -ATOM 152 H1 TIP3W 595 7.517 20.118 16.957 1.00 0.00 WT1 H -ATOM 153 H2 TIP3W 595 6.315 19.136 16.588 1.00 0.00 WT1 H -ATOM 154 OH2 TIP3W 613 13.540 22.220 2.748 1.00 0.00 WT1 O -ATOM 155 H1 TIP3W 613 12.965 22.475 3.462 1.00 0.00 WT1 H -ATOM 156 H2 TIP3W 613 14.428 22.404 3.074 1.00 0.00 WT1 H -ATOM 157 OH2 TIP3W 634 10.929 14.750 5.718 1.00 0.00 WT1 O -ATOM 158 H1 TIP3W 634 10.050 14.541 5.408 1.00 0.00 WT1 H -ATOM 159 H2 TIP3W 634 11.401 13.879 5.717 1.00 0.00 WT1 H -ATOM 160 OH2 TIP3W 822 0.747 4.469 10.579 1.00 0.00 WT1 O -ATOM 161 H1 TIP3W 822 0.426 3.568 10.339 1.00 0.00 WT1 H -ATOM 162 H2 TIP3W 822 1.505 4.585 9.990 1.00 0.00 WT1 H -ATOM 163 OH2 TIP3W 849 5.356 5.388 16.046 1.00 0.00 WT1 O -ATOM 164 H1 TIP3W 849 5.884 6.064 16.461 1.00 0.00 WT1 H -ATOM 165 H2 TIP3W 849 5.592 4.622 16.537 1.00 0.00 WT1 H -ATOM 166 OH2 TIP3W 867 10.704 6.721 15.883 1.00 0.00 WT1 O -ATOM 167 H1 TIP3W 867 10.901 6.912 16.836 1.00 0.00 WT1 H -ATOM 168 H2 TIP3W 867 10.127 5.972 15.998 1.00 0.00 WT1 H -ATOM 169 OH2 TIP3W 891 11.763 19.614 9.958 1.00 0.00 WT1 O -ATOM 170 H1 TIP3W 891 12.279 20.405 9.866 1.00 0.00 WT1 H -ATOM 171 H2 TIP3W 891 12.435 18.905 9.901 1.00 0.00 WT1 H -ATOM 172 OH2 TIP3W 906 7.027 2.224 13.411 1.00 0.00 WT1 O -ATOM 173 H1 TIP3W 906 6.185 2.801 13.535 1.00 0.00 WT1 H -ATOM 174 H2 TIP3W 906 6.692 1.403 13.742 1.00 0.00 WT1 H -ATOM 175 OH2 TIP3W 908 4.028 7.699 12.776 1.00 0.00 WT1 O -ATOM 176 H1 TIP3W 908 4.577 7.193 12.138 1.00 0.00 WT1 H -ATOM 177 H2 TIP3W 908 3.171 7.320 12.544 1.00 0.00 WT1 H -ATOM 178 OH2 TIP3W 924 12.493 9.451 2.215 1.00 0.00 WT1 O -ATOM 179 H1 TIP3W 924 12.908 9.840 2.987 1.00 0.00 WT1 H -ATOM 180 H2 TIP3W 924 12.982 8.641 2.039 1.00 0.00 WT1 H -ATOM 181 OH2 TIP3W 927 11.177 9.610 7.928 1.00 0.00 WT1 O -ATOM 182 H1 TIP3W 927 10.443 10.172 8.053 1.00 0.00 WT1 H -ATOM 183 H2 TIP3W 927 10.866 8.788 8.298 1.00 0.00 WT1 H -ATOM 184 OH2 TIP3W 928 1.838 3.206 15.398 1.00 0.00 WT1 O -ATOM 185 H1 TIP3W 928 2.201 4.081 15.545 1.00 0.00 WT1 H -ATOM 186 H2 TIP3W 928 2.117 2.999 14.422 1.00 0.00 WT1 H -ATOM 187 OH2 TIP3W 930 1.899 11.624 17.893 1.00 0.00 WT1 O -ATOM 188 H1 TIP3W 930 1.139 11.678 17.305 1.00 0.00 WT1 H -ATOM 189 H2 TIP3W 930 2.258 12.535 17.855 1.00 0.00 WT1 H -ATOM 190 OH2 TIP3W 932 9.220 13.904 17.340 1.00 0.00 WT1 O -ATOM 191 H1 TIP3W 932 10.062 14.198 17.738 1.00 0.00 WT1 H -ATOM 192 H2 TIP3W 932 9.394 12.999 17.102 1.00 0.00 WT1 H -ATOM 193 OH2 TIP3W 933 3.458 9.868 22.419 1.00 0.00 WT1 O -ATOM 194 H1 TIP3W 933 4.398 10.016 22.654 1.00 0.00 WT1 H -ATOM 195 H2 TIP3W 933 3.448 10.189 21.495 1.00 0.00 WT1 H -ATOM 196 OH2 TIP3W 947 15.430 3.274 7.407 1.00 0.00 WT1 O -ATOM 197 H1 TIP3W 947 15.458 2.741 8.157 1.00 0.00 WT1 H -ATOM 198 H2 TIP3W 947 15.933 2.740 6.770 1.00 0.00 WT1 H -ATOM 199 OH2 TIP3W 948 13.134 4.535 6.559 1.00 0.00 WT1 O -ATOM 200 H1 TIP3W 948 12.434 3.932 6.938 1.00 0.00 WT1 H -ATOM 201 H2 TIP3W 948 13.959 4.162 6.965 1.00 0.00 WT1 H -ATOM 202 OH2 TIP3W 951 10.295 14.066 14.320 1.00 0.00 WT1 O -ATOM 203 H1 TIP3W 951 10.592 14.067 15.226 1.00 0.00 WT1 H -ATOM 204 H2 TIP3W 951 9.322 14.226 14.350 1.00 0.00 WT1 H -ATOM 205 OH2 TIP3W 964 7.830 19.751 1.995 1.00 0.00 WT1 O -ATOM 206 H1 TIP3W 964 7.257 19.870 1.247 1.00 0.00 WT1 H -ATOM 207 H2 TIP3W 964 8.329 18.923 1.885 1.00 0.00 WT1 H -ATOM 208 OH2 TIP3W 972 15.027 11.249 9.806 1.00 0.00 WT1 O -ATOM 209 H1 TIP3W 972 15.636 10.953 9.104 1.00 0.00 WT1 H -ATOM 210 H2 TIP3W 972 14.929 12.194 9.545 1.00 0.00 WT1 H -ATOM 211 OH2 TIP3W 974 10.274 11.448 20.959 1.00 0.00 WT1 O -ATOM 212 H1 TIP3W 974 10.893 11.073 21.654 1.00 0.00 WT1 H -ATOM 213 H2 TIP3W 974 10.344 10.891 20.238 1.00 0.00 WT1 H -ATOM 214 OH2 TIP3W 975 11.473 6.075 21.702 1.00 0.00 WT1 O -ATOM 215 H1 TIP3W 975 12.046 5.667 22.431 1.00 0.00 WT1 H -ATOM 216 H2 TIP3W 975 10.554 5.939 22.100 1.00 0.00 WT1 H -ATOM 217 OH2 TIP3W 995 6.800 16.659 17.184 1.00 0.00 WT1 O -ATOM 218 H1 TIP3W 995 7.143 16.649 16.327 1.00 0.00 WT1 H -ATOM 219 H2 TIP3W 995 7.109 17.502 17.568 1.00 0.00 WT1 H -ATOM 220 OH2 TIP3W1007 14.603 18.110 3.213 1.00 0.00 WT1 O -ATOM 221 H1 TIP3W1007 14.275 17.655 3.963 1.00 0.00 WT1 H -ATOM 222 H2 TIP3W1007 13.842 18.606 2.878 1.00 0.00 WT1 H -ATOM 223 OH2 TIP3W1011 4.753 20.139 5.475 1.00 0.00 WT1 O -ATOM 224 H1 TIP3W1011 4.769 21.053 5.846 1.00 0.00 WT1 H -ATOM 225 H2 TIP3W1011 5.663 20.031 5.201 1.00 0.00 WT1 H -ATOM 226 OH2 TIP3W1013 1.615 17.355 14.355 1.00 0.00 WT1 O -ATOM 227 H1 TIP3W1013 1.225 16.480 14.420 1.00 0.00 WT1 H -ATOM 228 H2 TIP3W1013 0.859 17.984 14.051 1.00 0.00 WT1 H -ATOM 229 OH2 TIP3W1014 11.087 15.787 20.150 1.00 0.00 WT1 O -ATOM 230 H1 TIP3W1014 11.221 14.877 19.698 1.00 0.00 WT1 H -ATOM 231 H2 TIP3W1014 11.936 15.940 20.591 1.00 0.00 WT1 H -ATOM 232 OH2 TIP3W1017 9.784 18.060 16.439 1.00 0.00 WT1 O -ATOM 233 H1 TIP3W1017 10.576 18.166 15.922 1.00 0.00 WT1 H -ATOM 234 H2 TIP3W1017 9.941 18.584 17.234 1.00 0.00 WT1 H -ATOM 235 OH2 TIP3W1018 2.369 19.620 10.838 1.00 0.00 WT1 O -ATOM 236 H1 TIP3W1018 2.051 19.425 11.701 1.00 0.00 WT1 H -ATOM 237 H2 TIP3W1018 3.347 19.717 10.923 1.00 0.00 WT1 H -ATOM 238 OH2 TIP3W1027 15.158 15.218 1.453 1.00 0.00 WT1 O -ATOM 239 H1 TIP3W1027 15.286 16.123 1.160 1.00 0.00 WT1 H -ATOM 240 H2 TIP3W1027 14.175 15.219 1.587 1.00 0.00 WT1 H -ATOM 241 OH2 TIP3W1032 7.929 9.601 4.322 1.00 0.00 WT1 O -ATOM 242 H1 TIP3W1032 7.364 10.340 3.912 1.00 0.00 WT1 H -ATOM 243 H2 TIP3W1032 7.318 9.011 4.820 1.00 0.00 WT1 H -ATOM 244 OH2 TIP3W1053 11.585 23.121 19.455 1.00 0.00 WT1 O -ATOM 245 H1 TIP3W1053 12.413 23.205 19.982 1.00 0.00 WT1 H -ATOM 246 H2 TIP3W1053 10.816 23.266 20.095 1.00 0.00 WT1 H -ATOM 247 OH2 TIP3W1301 3.320 1.439 3.693 1.00 0.00 WT1 O -ATOM 248 H1 TIP3W1301 3.018 1.263 2.795 1.00 0.00 WT1 H -ATOM 249 H2 TIP3W1301 4.218 1.737 3.533 1.00 0.00 WT1 H -ATOM 250 OH2 TIP3W1308 8.378 22.836 14.074 1.00 0.00 WT1 O -ATOM 251 H1 TIP3W1308 9.127 23.085 13.478 1.00 0.00 WT1 H -ATOM 252 H2 TIP3W1308 7.806 23.652 14.112 1.00 0.00 WT1 H -ATOM 253 OH2 TIP3W1328 4.539 2.605 8.295 1.00 0.00 WT1 O -ATOM 254 H1 TIP3W1328 5.460 2.702 8.123 1.00 0.00 WT1 H -ATOM 255 H2 TIP3W1328 4.434 1.616 8.363 1.00 0.00 WT1 H -ATOM 256 OH2 TIP3W1344 8.883 21.581 5.760 1.00 0.00 WT1 O -ATOM 257 H1 TIP3W1344 8.705 22.232 6.446 1.00 0.00 WT1 H -ATOM 258 H2 TIP3W1344 9.357 22.008 5.077 1.00 0.00 WT1 H -ATOM 259 OH2 TIP3W1349 12.793 13.364 12.168 1.00 0.00 WT1 O -ATOM 260 H1 TIP3W1349 12.787 13.548 11.223 1.00 0.00 WT1 H -ATOM 261 H2 TIP3W1349 11.995 13.794 12.399 1.00 0.00 WT1 H -ATOM 262 OH2 TIP3W1352 6.667 7.547 9.646 1.00 0.00 WT1 O -ATOM 263 H1 TIP3W1352 6.103 6.975 10.296 1.00 0.00 WT1 H -ATOM 264 H2 TIP3W1352 7.558 7.292 10.046 1.00 0.00 WT1 H -ATOM 265 OH2 TIP3W1354 0.182 23.403 21.361 1.00 0.00 WT1 O -ATOM 266 H1 TIP3W1354 0.301 23.585 22.346 1.00 0.00 WT1 H -ATOM 267 H2 TIP3W1354 1.001 22.867 21.220 1.00 0.00 WT1 H -ATOM 268 OH2 TIP3W1355 11.347 16.007 23.148 1.00 0.00 WT1 O -ATOM 269 H1 TIP3W1355 11.779 15.126 23.087 1.00 0.00 WT1 H -ATOM 270 H2 TIP3W1355 10.586 15.923 22.581 1.00 0.00 WT1 H -ATOM 271 OH2 TIP3W1367 10.129 17.485 6.550 1.00 0.00 WT1 O -ATOM 272 H1 TIP3W1367 9.231 17.467 6.920 1.00 0.00 WT1 H -ATOM 273 H2 TIP3W1367 10.108 16.702 5.985 1.00 0.00 WT1 H -ATOM 274 OH2 TIP3W1370 4.654 5.717 5.023 1.00 0.00 WT1 O -ATOM 275 H1 TIP3W1370 5.059 5.126 4.395 1.00 0.00 WT1 H -ATOM 276 H2 TIP3W1370 5.409 5.785 5.634 1.00 0.00 WT1 H -ATOM 277 OH2 TIP3W1371 12.336 14.905 9.350 1.00 0.00 WT1 O -ATOM 278 H1 TIP3W1371 11.849 15.588 8.883 1.00 0.00 WT1 H -ATOM 279 H2 TIP3W1371 11.568 14.375 9.770 1.00 0.00 WT1 H -ATOM 280 OH2 TIP3W1374 5.488 14.255 13.212 1.00 0.00 WT1 O -ATOM 281 H1 TIP3W1374 6.279 14.126 13.709 1.00 0.00 WT1 H -ATOM 282 H2 TIP3W1374 4.864 13.991 13.878 1.00 0.00 WT1 H -ATOM 283 OH2 TIP3W1387 3.686 8.353 3.401 1.00 0.00 WT1 O -ATOM 284 H1 TIP3W1387 4.494 7.930 3.084 1.00 0.00 WT1 H -ATOM 285 H2 TIP3W1387 3.041 7.727 3.197 1.00 0.00 WT1 H -ATOM 286 OH2 TIP3W1388 15.005 14.526 19.133 1.00 0.00 WT1 O -ATOM 287 H1 TIP3W1388 15.742 13.941 19.238 1.00 0.00 WT1 H -ATOM 288 H2 TIP3W1388 14.746 14.453 18.188 1.00 0.00 WT1 H -ATOM 289 OH2 TIP3W1389 15.427 13.899 13.418 1.00 0.00 WT1 O -ATOM 290 H1 TIP3W1389 15.598 14.703 13.915 1.00 0.00 WT1 H -ATOM 291 H2 TIP3W1389 14.569 14.032 12.994 1.00 0.00 WT1 H -ATOM 292 OH2 TIP3W1392 15.117 16.342 15.320 1.00 0.00 WT1 O -ATOM 293 H1 TIP3W1392 14.190 16.658 15.235 1.00 0.00 WT1 H -ATOM 294 H2 TIP3W1392 15.725 17.080 14.950 1.00 0.00 WT1 H -ATOM 295 OH2 TIP3W1407 13.263 23.513 7.326 1.00 0.00 WT1 O -ATOM 296 H1 TIP3W1407 14.083 23.900 7.689 1.00 0.00 WT1 H -ATOM 297 H2 TIP3W1407 13.669 22.803 6.739 1.00 0.00 WT1 H -ATOM 298 OH2 TIP3W1411 10.030 11.441 3.434 1.00 0.00 WT1 O -ATOM 299 H1 TIP3W1411 9.274 10.827 3.422 1.00 0.00 WT1 H -ATOM 300 H2 TIP3W1411 10.533 11.362 2.661 1.00 0.00 WT1 H -ATOM 301 OH2 TIP3W1412 10.550 9.544 11.315 1.00 0.00 WT1 O -ATOM 302 H1 TIP3W1412 10.055 10.343 11.396 1.00 0.00 WT1 H -ATOM 303 H2 TIP3W1412 11.460 9.846 11.337 1.00 0.00 WT1 H -ATOM 304 OH2 TIP3W1414 2.005 17.796 21.122 1.00 0.00 WT1 O -ATOM 305 H1 TIP3W1414 2.773 17.325 21.598 1.00 0.00 WT1 H -ATOM 306 H2 TIP3W1414 2.173 18.758 21.265 1.00 0.00 WT1 H -ATOM 307 OH2 TIP3W1415 13.553 15.240 21.435 1.00 0.00 WT1 O -ATOM 308 H1 TIP3W1415 14.103 14.959 20.726 1.00 0.00 WT1 H -ATOM 309 H2 TIP3W1415 13.422 14.470 21.979 1.00 0.00 WT1 H -ATOM 310 OH2 TIP3W1418 11.456 2.350 19.585 1.00 0.00 WT1 O -ATOM 311 H1 TIP3W1418 10.731 2.931 19.730 1.00 0.00 WT1 H -ATOM 312 H2 TIP3W1418 11.546 1.862 20.401 1.00 0.00 WT1 H -ATOM 313 OH2 TIP3W1428 13.068 2.914 10.149 1.00 0.00 WT1 O -ATOM 314 H1 TIP3W1428 12.803 2.473 9.295 1.00 0.00 WT1 H -ATOM 315 H2 TIP3W1428 14.010 2.849 10.112 1.00 0.00 WT1 H -ATOM 316 OH2 TIP3W1429 5.450 9.067 5.337 1.00 0.00 WT1 O -ATOM 317 H1 TIP3W1429 4.722 8.840 4.711 1.00 0.00 WT1 H -ATOM 318 H2 TIP3W1429 4.939 8.770 6.117 1.00 0.00 WT1 H -ATOM 319 OH2 TIP3W1433 3.297 18.771 17.303 1.00 0.00 WT1 O -ATOM 320 H1 TIP3W1433 3.913 19.272 17.825 1.00 0.00 WT1 H -ATOM 321 H2 TIP3W1433 3.616 18.935 16.408 1.00 0.00 WT1 H -ATOM 322 OH2 TIP3W1435 6.597 15.954 21.463 1.00 0.00 WT1 O -ATOM 323 H1 TIP3W1435 7.157 15.160 21.200 1.00 0.00 WT1 H -ATOM 324 H2 TIP3W1435 7.205 16.451 22.021 1.00 0.00 WT1 H -ATOM 325 OH2 TIP3W1440 1.443 3.980 18.627 1.00 0.00 WT1 O -ATOM 326 H1 TIP3W1440 1.536 3.050 18.247 1.00 0.00 WT1 H -ATOM 327 H2 TIP3W1440 0.589 4.282 18.256 1.00 0.00 WT1 H -ATOM 328 OH2 TIP3W1451 3.248 22.876 3.701 1.00 0.00 WT1 O -ATOM 329 H1 TIP3W1451 2.662 22.334 4.248 1.00 0.00 WT1 H -ATOM 330 H2 TIP3W1451 4.106 22.410 3.781 1.00 0.00 WT1 H -ATOM 331 OH2 TIP3W1454 8.943 19.607 9.393 1.00 0.00 WT1 O -ATOM 332 H1 TIP3W1454 9.890 19.666 9.174 1.00 0.00 WT1 H -ATOM 333 H2 TIP3W1454 8.551 19.202 8.586 1.00 0.00 WT1 H -ATOM 334 OH2 TIP3W1455 7.534 23.313 22.010 1.00 0.00 WT1 O -ATOM 335 H1 TIP3W1455 7.309 22.777 22.738 1.00 0.00 WT1 H -ATOM 336 H2 TIP3W1455 6.697 23.403 21.532 1.00 0.00 WT1 H -ATOM 337 OH2 TIP3W1457 13.340 13.560 16.477 1.00 0.00 WT1 O -ATOM 338 H1 TIP3W1457 13.400 13.568 15.542 1.00 0.00 WT1 H -ATOM 339 H2 TIP3W1457 12.852 14.406 16.633 1.00 0.00 WT1 H -ATOM 340 OH2 TIP3W1458 8.344 7.845 20.429 1.00 0.00 WT1 O -ATOM 341 H1 TIP3W1458 8.479 8.292 21.236 1.00 0.00 WT1 H -ATOM 342 H2 TIP3W1458 9.102 8.059 19.900 1.00 0.00 WT1 H -ATOM 343 OH2 TIP3W1474 6.901 21.557 9.326 1.00 0.00 WT1 O -ATOM 344 H1 TIP3W1474 7.410 20.744 9.384 1.00 0.00 WT1 H -ATOM 345 H2 TIP3W1474 7.474 22.077 8.759 1.00 0.00 WT1 H -ATOM 346 OH2 TIP3W1494 14.403 7.815 15.212 1.00 0.00 WT1 O -ATOM 347 H1 TIP3W1494 13.532 8.206 14.911 1.00 0.00 WT1 H -ATOM 348 H2 TIP3W1494 14.885 7.681 14.373 1.00 0.00 WT1 H -ATOM 349 OH2 TIP3W1497 6.857 11.138 6.829 1.00 0.00 WT1 O -ATOM 350 H1 TIP3W1497 6.107 11.750 6.800 1.00 0.00 WT1 H -ATOM 351 H2 TIP3W1497 6.480 10.387 6.353 1.00 0.00 WT1 H -ATOM 352 OH2 TIP3W1512 10.309 21.500 11.481 1.00 0.00 WT1 O -ATOM 353 H1 TIP3W1512 11.014 20.928 11.185 1.00 0.00 WT1 H -ATOM 354 H2 TIP3W1512 9.595 20.961 11.183 1.00 0.00 WT1 H -ATOM 355 OH2 TIP3W1532 13.235 22.943 15.633 1.00 0.00 WT1 O -ATOM 356 H1 TIP3W1532 12.613 22.525 16.194 1.00 0.00 WT1 H -ATOM 357 H2 TIP3W1532 14.027 22.981 16.180 1.00 0.00 WT1 H -ATOM 358 OH2 TIP3W1559 6.818 20.066 20.150 1.00 0.00 WT1 O -ATOM 359 H1 TIP3W1559 7.686 20.067 20.626 1.00 0.00 WT1 H -ATOM 360 H2 TIP3W1559 6.969 19.869 19.212 1.00 0.00 WT1 H -ATOM 361 OH2 TIP3W1611 7.975 20.030 22.745 1.00 0.00 WT1 O -ATOM 362 H1 TIP3W1611 8.632 20.654 22.435 1.00 0.00 WT1 H -ATOM 363 H2 TIP3W1611 7.441 20.490 23.501 1.00 0.00 WT1 H -ATOM 364 OH2 TIP3W1707 12.113 0.921 4.942 1.00 0.00 WT1 O -ATOM 365 H1 TIP3W1707 12.819 0.635 5.562 1.00 0.00 WT1 H -ATOM 366 H2 TIP3W1707 11.814 1.896 5.223 1.00 0.00 WT1 H -ATOM 367 OH2 TIP3W1723 9.197 4.375 15.964 1.00 0.00 WT1 O -ATOM 368 H1 TIP3W1723 9.163 3.590 15.387 1.00 0.00 WT1 H -ATOM 369 H2 TIP3W1723 8.516 4.167 16.604 1.00 0.00 WT1 H -ATOM 370 OH2 TIP3W1725 2.421 3.775 5.058 1.00 0.00 WT1 O -ATOM 371 H1 TIP3W1725 2.684 2.934 4.652 1.00 0.00 WT1 H -ATOM 372 H2 TIP3W1725 3.219 4.340 5.048 1.00 0.00 WT1 H -ATOM 373 OH2 TIP3W1729 6.794 6.875 22.997 1.00 0.00 WT1 O -ATOM 374 H1 TIP3W1729 7.166 7.815 23.093 1.00 0.00 WT1 H -ATOM 375 H2 TIP3W1729 5.834 7.029 23.036 1.00 0.00 WT1 H -ATOM 376 OH2 TIP3W1730 11.518 2.141 14.835 1.00 0.00 WT1 O -ATOM 377 H1 TIP3W1730 11.356 2.769 14.101 1.00 0.00 WT1 H -ATOM 378 H2 TIP3W1730 12.345 1.727 14.583 1.00 0.00 WT1 H -ATOM 379 OH2 TIP3W1733 3.174 1.584 16.976 1.00 0.00 WT1 O -ATOM 380 H1 TIP3W1733 2.370 2.077 16.810 1.00 0.00 WT1 H -ATOM 381 H2 TIP3W1733 3.270 0.961 16.252 1.00 0.00 WT1 H -ATOM 382 OH2 TIP3W1746 10.848 10.071 18.631 1.00 0.00 WT1 O -ATOM 383 H1 TIP3W1746 10.345 10.477 17.907 1.00 0.00 WT1 H -ATOM 384 H2 TIP3W1746 11.663 10.551 18.638 1.00 0.00 WT1 H -ATOM 385 OH2 TIP3W1752 12.069 8.766 23.082 1.00 0.00 WT1 O -ATOM 386 H1 TIP3W1752 12.023 9.290 23.888 1.00 0.00 WT1 H -ATOM 387 H2 TIP3W1752 11.590 7.956 23.400 1.00 0.00 WT1 H -ATOM 388 OH2 TIP3W1764 5.141 1.611 0.499 1.00 0.00 WT1 O -ATOM 389 H1 TIP3W1764 4.697 1.110 1.234 1.00 0.00 WT1 H -ATOM 390 H2 TIP3W1764 6.031 1.302 0.586 1.00 0.00 WT1 H -ATOM 391 OH2 TIP3W1771 2.509 3.505 12.910 1.00 0.00 WT1 O -ATOM 392 H1 TIP3W1771 2.114 4.138 12.315 1.00 0.00 WT1 H -ATOM 393 H2 TIP3W1771 2.715 2.712 12.383 1.00 0.00 WT1 H -ATOM 394 OH2 TIP3W1773 14.354 1.352 14.004 1.00 0.00 WT1 O -ATOM 395 H1 TIP3W1773 14.694 0.623 14.565 1.00 0.00 WT1 H -ATOM 396 H2 TIP3W1773 14.573 2.195 14.426 1.00 0.00 WT1 H -ATOM 397 OH2 TIP3W1788 14.578 23.489 17.850 1.00 0.00 WT1 O -ATOM 398 H1 TIP3W1788 15.476 23.267 17.861 1.00 0.00 WT1 H -ATOM 399 H2 TIP3W1788 14.359 23.484 18.771 1.00 0.00 WT1 H -ATOM 400 OH2 TIP3W1789 5.461 6.754 1.943 1.00 0.00 WT1 O -ATOM 401 H1 TIP3W1789 6.412 6.627 2.018 1.00 0.00 WT1 H -ATOM 402 H2 TIP3W1789 5.209 5.956 1.434 1.00 0.00 WT1 H -ATOM 403 OH2 TIP3W1795 14.101 1.902 22.316 1.00 0.00 WT1 O -ATOM 404 H1 TIP3W1795 14.886 2.398 22.002 1.00 0.00 WT1 H -ATOM 405 H2 TIP3W1795 14.108 1.041 21.813 1.00 0.00 WT1 H -ATOM 406 OH2 TIP3W1813 6.142 11.858 16.052 1.00 0.00 WT1 O -ATOM 407 H1 TIP3W1813 5.762 12.642 15.675 1.00 0.00 WT1 H -ATOM 408 H2 TIP3W1813 5.566 11.146 15.661 1.00 0.00 WT1 H -ATOM 409 OH2 TIP3W1814 11.187 19.104 18.681 1.00 0.00 WT1 O -ATOM 410 H1 TIP3W1814 12.029 18.566 18.863 1.00 0.00 WT1 H -ATOM 411 H2 TIP3W1814 10.574 18.773 19.364 1.00 0.00 WT1 H -ATOM 412 OH2 TIP3W1829 11.780 13.509 0.983 1.00 0.00 WT1 O -ATOM 413 H1 TIP3W1829 12.311 13.422 1.794 1.00 0.00 WT1 H -ATOM 414 H2 TIP3W1829 12.379 13.816 0.300 1.00 0.00 WT1 H -ATOM 415 OH2 TIP3W1830 13.410 13.796 3.206 1.00 0.00 WT1 O -ATOM 416 H1 TIP3W1830 12.860 13.342 3.952 1.00 0.00 WT1 H -ATOM 417 H2 TIP3W1830 14.378 13.624 3.486 1.00 0.00 WT1 H -ATOM 418 OH2 TIP3W1831 7.314 0.228 9.152 1.00 0.00 WT1 O -ATOM 419 H1 TIP3W1831 7.447 0.196 8.157 1.00 0.00 WT1 H -ATOM 420 H2 TIP3W1831 8.219 0.336 9.426 1.00 0.00 WT1 H -ATOM 421 OH2 TIP3W1853 0.289 10.538 13.468 1.00 0.00 WT1 O -ATOM 422 H1 TIP3W1853 0.286 10.937 12.602 1.00 0.00 WT1 H -ATOM 423 H2 TIP3W1853 1.262 10.357 13.669 1.00 0.00 WT1 H -ATOM 424 OH2 TIP3W1856 12.440 12.407 5.370 1.00 0.00 WT1 O -ATOM 425 H1 TIP3W1856 11.652 11.887 5.105 1.00 0.00 WT1 H -ATOM 426 H2 TIP3W1856 12.893 11.867 5.977 1.00 0.00 WT1 H -ATOM 427 OH2 TIP3W1871 6.968 11.629 2.353 1.00 0.00 WT1 O -ATOM 428 H1 TIP3W1871 6.575 10.896 1.807 1.00 0.00 WT1 H -ATOM 429 H2 TIP3W1871 7.083 12.290 1.590 1.00 0.00 WT1 H -ATOM 430 OH2 TIP3W1873 13.533 10.550 7.160 1.00 0.00 WT1 O -ATOM 431 H1 TIP3W1873 12.608 10.309 7.490 1.00 0.00 WT1 H -ATOM 432 H2 TIP3W1873 14.008 10.940 7.925 1.00 0.00 WT1 H -ATOM 433 OH2 TIP3W1874 13.043 18.831 22.933 1.00 0.00 WT1 O -ATOM 434 H1 TIP3W1874 13.439 17.936 22.986 1.00 0.00 WT1 H -ATOM 435 H2 TIP3W1874 12.139 18.764 23.145 1.00 0.00 WT1 H -ATOM 436 OH2 TIP3W1894 11.706 15.811 16.829 1.00 0.00 WT1 O -ATOM 437 H1 TIP3W1894 10.892 16.347 16.590 1.00 0.00 WT1 H -ATOM 438 H2 TIP3W1894 12.344 16.466 17.162 1.00 0.00 WT1 H -ATOM 439 OH2 TIP3W1911 11.642 19.030 4.866 1.00 0.00 WT1 O -ATOM 440 H1 TIP3W1911 10.752 18.786 5.209 1.00 0.00 WT1 H -ATOM 441 H2 TIP3W1911 11.534 19.147 3.897 1.00 0.00 WT1 H -ATOM 442 OH2 TIP3W1912 13.550 21.522 9.565 1.00 0.00 WT1 O -ATOM 443 H1 TIP3W1912 13.279 21.744 8.655 1.00 0.00 WT1 H -ATOM 444 H2 TIP3W1912 13.859 22.419 9.914 1.00 0.00 WT1 H -ATOM 445 OH2 TIP3W1914 12.001 20.877 14.108 1.00 0.00 WT1 O -ATOM 446 H1 TIP3W1914 12.060 21.566 14.774 1.00 0.00 WT1 H -ATOM 447 H2 TIP3W1914 11.186 21.104 13.629 1.00 0.00 WT1 H -ATOM 448 OH2 TIP3W1915 12.814 17.906 7.383 1.00 0.00 WT1 O -ATOM 449 H1 TIP3W1915 13.379 17.410 6.688 1.00 0.00 WT1 H -ATOM 450 H2 TIP3W1915 11.963 17.994 6.954 1.00 0.00 WT1 H -ATOM 451 OH2 TIP3W1952 15.989 19.751 4.862 1.00 0.00 WT1 O -ATOM 452 H1 TIP3W1952 15.952 20.632 4.460 1.00 0.00 WT1 H -ATOM 453 H2 TIP3W1952 15.557 19.210 4.188 1.00 0.00 WT1 H -ATOM 454 OH2 TIP3W2123 10.963 1.737 11.790 1.00 0.00 WT1 O -ATOM 455 H1 TIP3W2123 10.319 2.240 11.334 1.00 0.00 WT1 H -ATOM 456 H2 TIP3W2123 11.709 2.167 11.210 1.00 0.00 WT1 H -ATOM 457 OH2 TIP3W2163 5.526 8.369 14.858 1.00 0.00 WT1 O -ATOM 458 H1 TIP3W2163 4.950 8.218 14.072 1.00 0.00 WT1 H -ATOM 459 H2 TIP3W2163 4.945 8.919 15.363 1.00 0.00 WT1 H -ATOM 460 OH2 TIP3W2165 14.776 4.939 12.443 1.00 0.00 WT1 O -ATOM 461 H1 TIP3W2165 14.636 5.952 12.252 1.00 0.00 WT1 H -ATOM 462 H2 TIP3W2165 13.865 4.712 12.604 1.00 0.00 WT1 H -ATOM 463 OH2 TIP3W2167 7.529 4.508 1.396 1.00 0.00 WT1 O -ATOM 464 H1 TIP3W2167 8.313 4.582 0.857 1.00 0.00 WT1 H -ATOM 465 H2 TIP3W2167 6.783 4.511 0.768 1.00 0.00 WT1 H -ATOM 466 OH2 TIP3W2172 11.435 0.836 22.059 1.00 0.00 WT1 O -ATOM 467 H1 TIP3W2172 11.858 0.103 21.657 1.00 0.00 WT1 H -ATOM 468 H2 TIP3W2172 12.219 1.281 22.508 1.00 0.00 WT1 H -ATOM 469 OH2 TIP3W2227 11.200 4.151 3.471 1.00 0.00 WT1 O -ATOM 470 H1 TIP3W2227 12.053 4.360 3.928 1.00 0.00 WT1 H -ATOM 471 H2 TIP3W2227 10.572 4.426 4.138 1.00 0.00 WT1 H -ATOM 472 OH2 TIP3W2231 4.884 4.081 13.713 1.00 0.00 WT1 O -ATOM 473 H1 TIP3W2231 4.970 4.746 14.373 1.00 0.00 WT1 H -ATOM 474 H2 TIP3W2231 3.932 3.975 13.593 1.00 0.00 WT1 H -ATOM 475 OH2 TIP3W2244 13.867 4.624 3.954 1.00 0.00 WT1 O -ATOM 476 H1 TIP3W2244 14.067 4.641 4.904 1.00 0.00 WT1 H -ATOM 477 H2 TIP3W2244 14.122 5.494 3.648 1.00 0.00 WT1 H -ATOM 478 OH2 TIP3W2270 3.174 11.159 5.954 1.00 0.00 WT1 O -ATOM 479 H1 TIP3W2270 3.904 11.073 5.352 1.00 0.00 WT1 H -ATOM 480 H2 TIP3W2270 3.204 12.104 6.129 1.00 0.00 WT1 H -ATOM 481 OH2 TIP3W2272 12.922 2.911 17.412 1.00 0.00 WT1 O -ATOM 482 H1 TIP3W2272 12.421 2.431 18.089 1.00 0.00 WT1 H -ATOM 483 H2 TIP3W2272 12.240 2.996 16.701 1.00 0.00 WT1 H -ATOM 484 OH2 TIP3W2277 13.644 7.961 20.946 1.00 0.00 WT1 O -ATOM 485 H1 TIP3W2277 13.183 7.158 20.680 1.00 0.00 WT1 H -ATOM 486 H2 TIP3W2277 13.018 8.315 21.687 1.00 0.00 WT1 H -ATOM 487 OH2 TIP3W2280 6.612 3.396 17.042 1.00 0.00 WT1 O -ATOM 488 H1 TIP3W2280 6.138 2.987 17.830 1.00 0.00 WT1 H -ATOM 489 H2 TIP3W2280 6.248 2.883 16.306 1.00 0.00 WT1 H -ATOM 490 OH2 TIP3W2288 3.628 15.453 9.684 1.00 0.00 WT1 O -ATOM 491 H1 TIP3W2288 3.604 16.368 9.365 1.00 0.00 WT1 H -ATOM 492 H2 TIP3W2288 3.266 15.478 10.592 1.00 0.00 WT1 H -ATOM 493 OH2 TIP3W2293 1.641 18.264 8.136 1.00 0.00 WT1 O -ATOM 494 H1 TIP3W2293 0.755 18.490 8.008 1.00 0.00 WT1 H -ATOM 495 H2 TIP3W2293 1.981 19.003 8.665 1.00 0.00 WT1 H -ATOM 496 OH2 TIP3W2295 8.716 0.819 21.571 1.00 0.00 WT1 O -ATOM 497 H1 TIP3W2295 8.359 0.399 22.460 1.00 0.00 WT1 H -ATOM 498 H2 TIP3W2295 9.622 1.046 21.690 1.00 0.00 WT1 H -ATOM 499 OH2 TIP3W2309 14.269 10.001 4.369 1.00 0.00 WT1 O -ATOM 500 H1 TIP3W2309 14.973 10.528 4.752 1.00 0.00 WT1 H -ATOM 501 H2 TIP3W2309 13.690 9.859 5.092 1.00 0.00 WT1 H -ATOM 502 OH2 TIP3W2311 14.691 13.817 9.050 1.00 0.00 WT1 O -ATOM 503 H1 TIP3W2311 15.162 14.372 8.385 1.00 0.00 WT1 H -ATOM 504 H2 TIP3W2311 13.821 14.250 9.113 1.00 0.00 WT1 H -ATOM 505 OH2 TIP3W2316 12.273 5.424 10.404 1.00 0.00 WT1 O -ATOM 506 H1 TIP3W2316 12.384 4.472 10.210 1.00 0.00 WT1 H -ATOM 507 H2 TIP3W2316 13.153 5.714 10.501 1.00 0.00 WT1 H -ATOM 508 OH2 TIP3W2317 3.759 13.253 15.143 1.00 0.00 WT1 O -ATOM 509 H1 TIP3W2317 3.552 13.546 16.059 1.00 0.00 WT1 H -ATOM 510 H2 TIP3W2317 2.862 13.321 14.740 1.00 0.00 WT1 H -ATOM 511 OH2 TIP3W2335 7.319 14.432 15.015 1.00 0.00 WT1 O -ATOM 512 H1 TIP3W2335 7.633 15.319 14.742 1.00 0.00 WT1 H -ATOM 513 H2 TIP3W2335 7.702 14.303 15.933 1.00 0.00 WT1 H -ATOM 514 OH2 TIP3W2357 3.117 11.819 10.070 1.00 0.00 WT1 O -ATOM 515 H1 TIP3W2357 3.490 12.496 9.523 1.00 0.00 WT1 H -ATOM 516 H2 TIP3W2357 3.937 11.583 10.539 1.00 0.00 WT1 H -ATOM 517 OH2 TIP3W2358 0.549 16.393 10.366 1.00 0.00 WT1 O -ATOM 518 H1 TIP3W2358 1.292 16.322 11.016 1.00 0.00 WT1 H -ATOM 519 H2 TIP3W2358 0.665 17.283 9.972 1.00 0.00 WT1 H -ATOM 520 OH2 TIP3W2607 10.050 5.605 5.758 1.00 0.00 WT1 O -ATOM 521 H1 TIP3W2607 10.155 6.554 5.556 1.00 0.00 WT1 H -ATOM 522 H2 TIP3W2607 10.797 5.389 6.309 1.00 0.00 WT1 H -ATOM 523 OH2 TIP3W2608 7.881 3.518 5.700 1.00 0.00 WT1 O -ATOM 524 H1 TIP3W2608 8.550 4.225 5.812 1.00 0.00 WT1 H -ATOM 525 H2 TIP3W2608 7.070 3.834 6.169 1.00 0.00 WT1 H -ATOM 526 OH2 TIP3W2634 8.559 3.515 11.535 1.00 0.00 WT1 O -ATOM 527 H1 TIP3W2634 8.435 4.298 12.155 1.00 0.00 WT1 H -ATOM 528 H2 TIP3W2634 7.955 2.899 11.952 1.00 0.00 WT1 H -ATOM 529 OH2 TIP3W2669 13.039 10.511 11.777 1.00 0.00 WT1 O -ATOM 530 H1 TIP3W2669 13.825 10.589 11.282 1.00 0.00 WT1 H -ATOM 531 H2 TIP3W2669 12.883 11.473 11.916 1.00 0.00 WT1 H -ATOM 532 OH2 TIP3W2691 15.316 3.976 15.033 1.00 0.00 WT1 O -ATOM 533 H1 TIP3W2691 15.353 4.265 14.065 1.00 0.00 WT1 H -ATOM 534 H2 TIP3W2691 14.585 4.533 15.460 1.00 0.00 WT1 H -ATOM 535 OH2 TIP3W2694 8.400 5.552 13.557 1.00 0.00 WT1 O -ATOM 536 H1 TIP3W2694 9.070 5.240 14.185 1.00 0.00 WT1 H -ATOM 537 H2 TIP3W2694 7.739 5.945 14.163 1.00 0.00 WT1 H -ATOM 538 OH2 TIP3W2714 4.281 21.161 19.066 1.00 0.00 WT1 O -ATOM 539 H1 TIP3W2714 5.157 21.058 19.381 1.00 0.00 WT1 H -ATOM 540 H2 TIP3W2714 4.169 22.110 18.904 1.00 0.00 WT1 H -ATOM 541 OH2 TIP3W2732 13.870 7.474 12.187 1.00 0.00 WT1 O -ATOM 542 H1 TIP3W2732 13.209 8.073 12.633 1.00 0.00 WT1 H -ATOM 543 H2 TIP3W2732 14.457 8.029 11.659 1.00 0.00 WT1 H -ATOM 544 OH2 TIP3W2735 13.600 17.247 9.998 1.00 0.00 WT1 O -ATOM 545 H1 TIP3W2735 13.256 16.385 10.107 1.00 0.00 WT1 H -ATOM 546 H2 TIP3W2735 13.616 17.337 9.047 1.00 0.00 WT1 H -ATOM 547 OH2 TIP3W2758 10.099 18.083 21.099 1.00 0.00 WT1 O -ATOM 548 H1 TIP3W2758 10.453 17.258 20.699 1.00 0.00 WT1 H -ATOM 549 H2 TIP3W2758 9.398 17.746 21.690 1.00 0.00 WT1 H -ATOM 550 OH2 TIP3W2778 15.465 7.955 17.814 1.00 0.00 WT1 O -ATOM 551 H1 TIP3W2778 15.150 7.979 16.932 1.00 0.00 WT1 H -ATOM 552 H2 TIP3W2778 14.706 7.563 18.306 1.00 0.00 WT1 H -ATOM 553 OH2 TIP3W3010 9.016 4.086 8.814 1.00 0.00 WT1 O -ATOM 554 H1 TIP3W3010 9.377 5.001 8.813 1.00 0.00 WT1 H -ATOM 555 H2 TIP3W3010 8.726 3.741 9.661 1.00 0.00 WT1 H -ATOM 556 OH2 TIP3W3072 6.439 5.144 7.455 1.00 0.00 WT1 O -ATOM 557 H1 TIP3W3072 7.310 4.836 7.837 1.00 0.00 WT1 H -ATOM 558 H2 TIP3W3072 6.121 5.819 8.116 1.00 0.00 WT1 H -ATOM 559 OH2 TIP3W3096 13.331 4.563 23.416 1.00 0.00 WT1 O -ATOM 560 H1 TIP3W3096 14.315 4.772 23.360 1.00 0.00 WT1 H -ATOM 561 H2 TIP3W3096 13.215 3.678 23.134 1.00 0.00 WT1 H -ATOM 562 OH2 TIP3W3134 11.401 21.480 17.136 1.00 0.00 WT1 O -ATOM 563 H1 TIP3W3134 11.522 22.112 17.856 1.00 0.00 WT1 H -ATOM 564 H2 TIP3W3134 11.255 20.672 17.636 1.00 0.00 WT1 H -ATOM 565 OH2 TIP3W3173 12.076 4.645 13.566 1.00 0.00 WT1 O -ATOM 566 H1 TIP3W3173 12.000 5.522 13.148 1.00 0.00 WT1 H -ATOM 567 H2 TIP3W3173 11.827 4.835 14.443 1.00 0.00 WT1 H -ATOM 568 OH2 TIP3W3177 9.131 1.075 15.841 1.00 0.00 WT1 O -ATOM 569 H1 TIP3W3177 9.948 1.463 15.412 1.00 0.00 WT1 H -ATOM 570 H2 TIP3W3177 9.113 0.161 15.464 1.00 0.00 WT1 H -ATOM 571 OH2 TIP3W3196 7.694 8.338 16.687 1.00 0.00 WT1 O -ATOM 572 H1 TIP3W3196 7.323 8.081 17.508 1.00 0.00 WT1 H -ATOM 573 H2 TIP3W3196 6.991 8.476 16.072 1.00 0.00 WT1 H -ATOM 574 OH2 TIP3W3218 11.912 13.212 19.726 1.00 0.00 WT1 O -ATOM 575 H1 TIP3W3218 12.854 13.225 19.881 1.00 0.00 WT1 H -ATOM 576 H2 TIP3W3218 11.504 12.764 20.555 1.00 0.00 WT1 H -ATOM 577 OH2 TIP3W3223 5.115 19.820 22.632 1.00 0.00 WT1 O -ATOM 578 H1 TIP3W3223 4.270 19.752 22.092 1.00 0.00 WT1 H -ATOM 579 H2 TIP3W3223 5.800 19.585 21.996 1.00 0.00 WT1 H -ATOM 580 OH2 TIP3W3303 14.170 23.047 20.478 1.00 0.00 WT1 O -ATOM 581 H1 TIP3W3303 15.015 22.883 20.902 1.00 0.00 WT1 H -ATOM 582 H2 TIP3W3303 13.757 22.177 20.579 1.00 0.00 WT1 H -ATOM 583 OH2 TIP3W3304 13.163 20.489 20.636 1.00 0.00 WT1 O -ATOM 584 H1 TIP3W3304 12.450 20.171 20.104 1.00 0.00 WT1 H -ATOM 585 H2 TIP3W3304 13.220 19.875 21.393 1.00 0.00 WT1 H -ATOM 586 OH2 TIP3W3447 11.316 2.273 7.956 1.00 0.00 WT1 O -ATOM 587 H1 TIP3W3447 11.391 1.358 8.151 1.00 0.00 WT1 H -ATOM 588 H2 TIP3W3447 10.423 2.479 8.181 1.00 0.00 WT1 H -ATOM 589 OH2 TIP3W3545 10.407 6.649 8.888 1.00 0.00 WT1 O -ATOM 590 H1 TIP3W3545 9.810 7.215 9.386 1.00 0.00 WT1 H -ATOM 591 H2 TIP3W3545 11.077 6.417 9.547 1.00 0.00 WT1 H -ATOM 592 OH2 TIP3W3596 7.574 19.420 4.717 1.00 0.00 WT1 O -ATOM 593 H1 TIP3W3596 7.704 19.335 3.679 1.00 0.00 WT1 H -ATOM 594 H2 TIP3W3596 7.970 20.255 4.957 1.00 0.00 WT1 H -ATOM 595 OH2 TIP3W3650 12.254 19.676 2.229 1.00 0.00 WT1 O -ATOM 596 H1 TIP3W3650 12.678 20.538 2.358 1.00 0.00 WT1 H -ATOM 597 H2 TIP3W3650 12.115 19.535 1.250 1.00 0.00 WT1 H -ATOM 598 OH2 TIP3W3660 14.036 7.730 6.644 1.00 0.00 WT1 O -ATOM 599 H1 TIP3W3660 14.358 7.138 7.346 1.00 0.00 WT1 H -ATOM 600 H2 TIP3W3660 13.886 8.589 7.123 1.00 0.00 WT1 H -ATOM 601 OH2 TIP3W3977 8.900 7.310 11.290 1.00 0.00 WT1 O -ATOM 602 H1 TIP3W3977 8.739 6.706 12.078 1.00 0.00 WT1 H -ATOM 603 H2 TIP3W3977 9.555 8.003 11.531 1.00 0.00 WT1 H -ATOM 604 OH2 TIP3W4012 9.495 14.416 1.979 1.00 0.00 WT1 O -ATOM 605 H1 TIP3W4012 10.354 14.203 1.548 1.00 0.00 WT1 H -ATOM 606 H2 TIP3W4012 9.165 13.566 2.099 1.00 0.00 WT1 H -ATOM 607 OH2 TIP3W4036 13.605 5.353 19.280 1.00 0.00 WT1 O -ATOM 608 H1 TIP3W4036 13.658 4.527 18.812 1.00 0.00 WT1 H -ATOM 609 H2 TIP3W4036 12.688 5.367 19.516 1.00 0.00 WT1 H -ATOM 610 OH2 TIP3W4074 7.334 17.973 7.090 1.00 0.00 WT1 O -ATOM 611 H1 TIP3W4074 7.571 18.390 6.200 1.00 0.00 WT1 H -ATOM 612 H2 TIP3W4074 6.533 17.444 6.885 1.00 0.00 WT1 H -ATOM 613 OH2 TIP3W4077 13.912 11.040 17.383 1.00 0.00 WT1 O -ATOM 614 H1 TIP3W4077 13.913 10.932 16.423 1.00 0.00 WT1 H -ATOM 615 H2 TIP3W4077 13.612 11.935 17.518 1.00 0.00 WT1 H -ATOM 616 OH2 TIP3W4501 14.682 11.334 14.388 1.00 0.00 WT1 O -ATOM 617 H1 TIP3W4501 15.236 11.941 13.876 1.00 0.00 WT1 H -ATOM 618 H2 TIP3W4501 14.266 10.683 13.763 1.00 0.00 WT1 H -ATOM 619 OH2 TIP3W4515 12.414 9.004 13.909 1.00 0.00 WT1 O -ATOM 620 H1 TIP3W4515 11.523 8.931 14.184 1.00 0.00 WT1 H -ATOM 621 H2 TIP3W4515 12.375 9.766 13.286 1.00 0.00 WT1 H -ATOM 622 OH2 TIP3W4809 15.898 3.293 1.648 1.00 0.00 WT1 O -ATOM 623 H1 TIP3W4809 15.837 3.977 2.359 1.00 0.00 WT1 H -ATOM 624 H2 TIP3W4809 15.065 2.796 1.789 1.00 0.00 WT1 H -ATOM 625 OH2 TIP3W6240 3.080 0.949 11.788 1.00 0.00 WT1 O -ATOM 626 H1 TIP3W6240 3.690 0.500 11.172 1.00 0.00 WT1 H -ATOM 627 H2 TIP3W6240 2.196 0.556 11.641 1.00 0.00 WT1 H -ATOM 628 OH2 TIP3W6671 0.897 12.813 20.940 1.00 0.00 WT1 O -ATOM 629 H1 TIP3W6671 1.234 13.577 21.489 1.00 0.00 WT1 H -ATOM 630 H2 TIP3W6671 1.110 12.083 21.442 1.00 0.00 WT1 H -ATOM 631 OH2 TIP3W7222 6.255 9.802 0.364 1.00 0.00 WT1 O -ATOM 632 H1 TIP3W7222 6.954 9.121 0.671 1.00 0.00 WT1 H -ATOM 633 H2 TIP3W7222 5.459 9.264 0.196 1.00 0.00 WT1 H -ATOM 634 OH2 TIP3W7479 6.140 3.669 3.704 1.00 0.00 WT1 O -ATOM 635 H1 TIP3W7479 6.732 3.837 2.949 1.00 0.00 WT1 H -ATOM 636 H2 TIP3W7479 6.807 3.408 4.378 1.00 0.00 WT1 H -ATOM 637 OH2 TIP3W7510 5.150 11.685 11.994 1.00 0.00 WT1 O -ATOM 638 H1 TIP3W7510 5.312 12.641 12.020 1.00 0.00 WT1 H -ATOM 639 H2 TIP3W7510 5.614 11.405 12.778 1.00 0.00 WT1 H -ATOM 640 OH2 TIP3W7563 5.196 19.304 15.315 1.00 0.00 WT1 O -ATOM 641 H1 TIP3W7563 5.227 20.213 14.942 1.00 0.00 WT1 H -ATOM 642 H2 TIP3W7563 5.252 18.720 14.569 1.00 0.00 WT1 H -ATOM 643 OH2 TIP3W7630 2.179 13.464 7.177 1.00 0.00 WT1 O -ATOM 644 H1 TIP3W7630 2.719 14.061 7.737 1.00 0.00 WT1 H -ATOM 645 H2 TIP3W7630 1.640 13.021 7.843 1.00 0.00 WT1 H -ATOM 646 OH2 TIP3W7631 1.926 21.439 17.027 1.00 0.00 WT1 O -ATOM 647 H1 TIP3W7631 2.672 21.817 16.545 1.00 0.00 WT1 H -ATOM 648 H2 TIP3W7631 2.398 20.912 17.662 1.00 0.00 WT1 H -ATOM 649 OH2 TIP3W7707 0.688 2.781 7.114 1.00 0.00 WT1 O -ATOM 650 H1 TIP3W7707 1.488 3.190 6.703 1.00 0.00 WT1 H -ATOM 651 H2 TIP3W7707 0.053 3.429 6.930 1.00 0.00 WT1 H -ATOM 652 OH2 TIP3W7985 0.449 7.366 9.140 1.00 0.00 WT1 O -ATOM 653 H1 TIP3W7985 0.202 6.479 9.095 1.00 0.00 WT1 H -ATOM 654 H2 TIP3W7985 0.796 7.563 8.256 1.00 0.00 WT1 H -ATOM 655 OH2 TIP3W8023 0.913 12.320 0.937 1.00 0.00 WT1 O -ATOM 656 H1 TIP3W8023 0.623 11.700 0.268 1.00 0.00 WT1 H -ATOM 657 H2 TIP3W8023 1.290 11.784 1.628 1.00 0.00 WT1 H -ATOM 658 OH2 TIP3W8029 7.889 16.997 14.360 1.00 0.00 WT1 O -ATOM 659 H1 TIP3W8029 7.935 17.181 13.358 1.00 0.00 WT1 H -ATOM 660 H2 TIP3W8029 8.602 17.562 14.734 1.00 0.00 WT1 H -ATOM 661 OH2 TIP3W8046 3.230 22.882 11.736 1.00 0.00 WT1 O -ATOM 662 H1 TIP3W8046 3.601 21.950 11.670 1.00 0.00 WT1 H -ATOM 663 H2 TIP3W8046 2.861 22.992 10.853 1.00 0.00 WT1 H -ATOM 664 OH2 TIP3W8064 4.620 22.335 7.130 1.00 0.00 WT1 O -ATOM 665 H1 TIP3W8064 3.754 22.591 7.590 1.00 0.00 WT1 H -ATOM 666 H2 TIP3W8064 5.178 22.349 7.907 1.00 0.00 WT1 H -ATOM 667 OH2 TIP3W8068 1.124 22.962 13.514 1.00 0.00 WT1 O -ATOM 668 H1 TIP3W8068 1.837 22.901 12.860 1.00 0.00 WT1 H -ATOM 669 H2 TIP3W8068 0.685 23.799 13.310 1.00 0.00 WT1 H -ATOM 670 OH2 TIP3W8364 8.561 10.924 16.881 1.00 0.00 WT1 O -ATOM 671 H1 TIP3W8364 7.916 11.188 16.202 1.00 0.00 WT1 H -ATOM 672 H2 TIP3W8364 8.309 10.008 17.123 1.00 0.00 WT1 H -ATOM 673 OH2 TIP3W8403 4.751 19.009 2.814 1.00 0.00 WT1 O -ATOM 674 H1 TIP3W8403 4.754 18.978 3.760 1.00 0.00 WT1 H -ATOM 675 H2 TIP3W8403 5.300 18.306 2.612 1.00 0.00 WT1 H -ATOM 676 OH2 TIP3W8411 3.406 0.117 14.493 1.00 0.00 WT1 O -ATOM 677 H1 TIP3W8411 3.348 0.244 13.546 1.00 0.00 WT1 H -ATOM 678 H2 TIP3W8411 4.378 0.190 14.724 1.00 0.00 WT1 H -ATOM 679 OH2 TIP3W8425 2.278 3.922 1.200 1.00 0.00 WT1 O -ATOM 680 H1 TIP3W8425 2.701 3.392 0.560 1.00 0.00 WT1 H -ATOM 681 H2 TIP3W8425 1.556 3.406 1.415 1.00 0.00 WT1 H -ATOM 682 OH2 TIP3W8441 6.246 21.216 13.564 1.00 0.00 WT1 O -ATOM 683 H1 TIP3W8441 7.127 21.533 13.794 1.00 0.00 WT1 H -ATOM 684 H2 TIP3W8441 5.802 22.075 13.455 1.00 0.00 WT1 H -ATOM 685 OH2 TIP3W8466 5.348 15.459 5.988 1.00 0.00 WT1 O -ATOM 686 H1 TIP3W8466 4.942 16.211 6.465 1.00 0.00 WT1 H -ATOM 687 H2 TIP3W8466 4.964 14.679 6.422 1.00 0.00 WT1 H -ATOM 688 OH2 TIP3W8468 1.312 13.577 13.829 1.00 0.00 WT1 O -ATOM 689 H1 TIP3W8468 1.594 13.350 12.963 1.00 0.00 WT1 H -ATOM 690 H2 TIP3W8468 0.905 14.443 13.634 1.00 0.00 WT1 H -ATOM 691 OH2 TIP3W8491 10.395 21.375 22.397 1.00 0.00 WT1 O -ATOM 692 H1 TIP3W8491 10.900 20.680 22.794 1.00 0.00 WT1 H -ATOM 693 H2 TIP3W8491 10.682 22.154 22.828 1.00 0.00 WT1 H -ATOM 694 OH2 TIP3W8528 6.013 16.085 3.326 1.00 0.00 WT1 O -ATOM 695 H1 TIP3W8528 6.016 16.035 4.292 1.00 0.00 WT1 H -ATOM 696 H2 TIP3W8528 5.249 15.516 3.046 1.00 0.00 WT1 H -ATOM 697 OH2 TIP3W8534 2.184 22.110 9.500 1.00 0.00 WT1 O -ATOM 698 H1 TIP3W8534 1.913 21.297 9.998 1.00 0.00 WT1 H -ATOM 699 H2 TIP3W8534 1.389 22.233 8.964 1.00 0.00 WT1 H -ATOM 700 OH2 TIP3W8536 3.207 13.979 17.772 1.00 0.00 WT1 O -ATOM 701 H1 TIP3W8536 3.947 14.082 18.373 1.00 0.00 WT1 H -ATOM 702 H2 TIP3W8536 2.585 14.685 17.921 1.00 0.00 WT1 H -ATOM 703 OH2 TIP3W8548 13.639 16.098 5.269 1.00 0.00 WT1 O -ATOM 704 H1 TIP3W8548 14.099 15.394 4.872 1.00 0.00 WT1 H -ATOM 705 H2 TIP3W8548 12.755 15.724 5.343 1.00 0.00 WT1 H -ATOM 706 OH2 TIP3W8556 1.981 16.635 18.663 1.00 0.00 WT1 O -ATOM 707 H1 TIP3W8556 1.921 17.181 19.529 1.00 0.00 WT1 H -ATOM 708 H2 TIP3W8556 2.656 17.117 18.156 1.00 0.00 WT1 H -ATOM 709 OH2 TIP3W8760 13.457 20.491 6.545 1.00 0.00 WT1 O -ATOM 710 H1 TIP3W8760 13.544 19.713 6.959 1.00 0.00 WT1 H -ATOM 711 H2 TIP3W8760 13.199 20.170 5.601 1.00 0.00 WT1 H -ATOM 712 OH2 TIP3W8780 3.438 8.099 0.316 1.00 0.00 WT1 O -ATOM 713 H1 TIP3W8780 2.547 7.847 0.577 1.00 0.00 WT1 H -ATOM 714 H2 TIP3W8780 3.889 7.775 1.093 1.00 0.00 WT1 H -ATOM 715 OH2 TIP3W8801 9.016 15.690 9.485 1.00 0.00 WT1 O -ATOM 716 H1 TIP3W8801 9.158 14.769 9.701 1.00 0.00 WT1 H -ATOM 717 H2 TIP3W8801 8.537 15.554 8.652 1.00 0.00 WT1 H -ATOM 718 OH2 TIP3W8822 1.562 6.536 12.239 1.00 0.00 WT1 O -ATOM 719 H1 TIP3W8822 0.960 7.250 12.049 1.00 0.00 WT1 H -ATOM 720 H2 TIP3W8822 1.197 5.827 11.553 1.00 0.00 WT1 H -ATOM 721 OH2 TIP3W8829 1.314 9.385 7.173 1.00 0.00 WT1 O -ATOM 722 H1 TIP3W8829 1.333 8.706 6.444 1.00 0.00 WT1 H -ATOM 723 H2 TIP3W8829 2.056 9.953 6.980 1.00 0.00 WT1 H -ATOM 724 OH2 TIP3W8843 7.572 0.420 3.478 1.00 0.00 WT1 O -ATOM 725 H1 TIP3W8843 7.636 0.339 2.503 1.00 0.00 WT1 H -ATOM 726 H2 TIP3W8843 6.628 0.234 3.530 1.00 0.00 WT1 H -ATOM 727 OH2 TIP3W8845 1.133 7.080 5.078 1.00 0.00 WT1 O -ATOM 728 H1 TIP3W8845 1.201 7.102 4.137 1.00 0.00 WT1 H -ATOM 729 H2 TIP3W8845 0.358 6.549 5.302 1.00 0.00 WT1 H -ATOM 730 OH2 TIP3W8865 11.515 22.342 4.827 1.00 0.00 WT1 O -ATOM 731 H1 TIP3W8865 10.875 21.911 4.185 1.00 0.00 WT1 H -ATOM 732 H2 TIP3W8865 11.205 21.919 5.694 1.00 0.00 WT1 H -ATOM 733 OH2 TIP3W8869 5.279 5.755 11.457 1.00 0.00 WT1 O -ATOM 734 H1 TIP3W8869 4.504 5.333 10.967 1.00 0.00 WT1 H -ATOM 735 H2 TIP3W8869 5.564 4.986 12.019 1.00 0.00 WT1 H -ATOM 736 OH2 TIP3W8887 8.890 21.041 16.070 1.00 0.00 WT1 O -ATOM 737 H1 TIP3W8887 8.698 21.572 15.300 1.00 0.00 WT1 H -ATOM 738 H2 TIP3W8887 9.800 21.340 16.244 1.00 0.00 WT1 H -ATOM 739 OH2 TIP3W8895 6.000 11.283 22.324 1.00 0.00 WT1 O -ATOM 740 H1 TIP3W8895 5.866 12.057 22.939 1.00 0.00 WT1 H -ATOM 741 H2 TIP3W8895 5.863 11.634 21.452 1.00 0.00 WT1 H -ATOM 742 OH2 TIP3W8905 7.834 14.408 7.527 1.00 0.00 WT1 O -ATOM 743 H1 TIP3W8905 7.105 14.717 6.993 1.00 0.00 WT1 H -ATOM 744 H2 TIP3W8905 8.194 13.714 6.926 1.00 0.00 WT1 H -ATOM 745 OH2 TIP3W8931 5.667 11.812 19.542 1.00 0.00 WT1 O -ATOM 746 H1 TIP3W8931 5.647 12.743 19.497 1.00 0.00 WT1 H -ATOM 747 H2 TIP3W8931 5.889 11.629 18.618 1.00 0.00 WT1 H -ATOM 748 OH2 TIP3W8932 12.997 18.576 15.207 1.00 0.00 WT1 O -ATOM 749 H1 TIP3W8932 12.617 19.193 14.493 1.00 0.00 WT1 H -ATOM 750 H2 TIP3W8932 13.582 19.163 15.737 1.00 0.00 WT1 H -ATOM 751 OH2 TIP3W8935 0.675 11.574 10.952 1.00 0.00 WT1 O -ATOM 752 H1 TIP3W8935 1.597 11.546 10.574 1.00 0.00 WT1 H -ATOM 753 H2 TIP3W8935 0.265 12.150 10.339 1.00 0.00 WT1 H -ATOM 754 OH2 TIP3W8949 8.782 17.187 2.362 1.00 0.00 WT1 O -ATOM 755 H1 TIP3W8949 8.004 16.786 2.797 1.00 0.00 WT1 H -ATOM 756 H2 TIP3W8949 9.140 16.422 1.970 1.00 0.00 WT1 H -ATOM 757 OH2 TIP3W8956 2.113 6.516 21.893 1.00 0.00 WT1 O -ATOM 758 H1 TIP3W8956 2.170 5.576 22.160 1.00 0.00 WT1 H -ATOM 759 H2 TIP3W8956 2.446 6.949 22.707 1.00 0.00 WT1 H -ATOM 760 OH2 TIP3W8977 2.583 16.123 12.046 1.00 0.00 WT1 O -ATOM 761 H1 TIP3W8977 3.491 16.508 12.059 1.00 0.00 WT1 H -ATOM 762 H2 TIP3W8977 2.312 16.312 12.887 1.00 0.00 WT1 H -ATOM 763 OH2 TIP3W8988 2.246 20.883 4.995 1.00 0.00 WT1 O -ATOM 764 H1 TIP3W8988 1.611 20.097 4.885 1.00 0.00 WT1 H -ATOM 765 H2 TIP3W8988 3.079 20.473 5.195 1.00 0.00 WT1 H -ATOM 766 OH2 TIP3W9082 8.156 17.564 11.520 1.00 0.00 WT1 O -ATOM 767 H1 TIP3W9082 8.355 18.345 10.921 1.00 0.00 WT1 H -ATOM 768 H2 TIP3W9082 8.334 16.820 10.874 1.00 0.00 WT1 H -ATOM 769 OH2 TIP3W9096 2.915 14.197 3.393 1.00 0.00 WT1 O -ATOM 770 H1 TIP3W9096 2.155 14.414 3.916 1.00 0.00 WT1 H -ATOM 771 H2 TIP3W9096 2.719 13.333 3.011 1.00 0.00 WT1 H -ATOM 772 OH2 TIP3W9226 8.578 0.832 6.351 1.00 0.00 WT1 O -ATOM 773 H1 TIP3W9226 7.928 0.530 5.693 1.00 0.00 WT1 H -ATOM 774 H2 TIP3W9226 8.563 1.801 6.335 1.00 0.00 WT1 H -ATOM 775 OH2 TIP3W9241 7.287 10.172 13.815 1.00 0.00 WT1 O -ATOM 776 H1 TIP3W9241 6.631 9.473 14.077 1.00 0.00 WT1 H -ATOM 777 H2 TIP3W9241 8.119 9.669 13.852 1.00 0.00 WT1 H -ATOM 778 OH2 TIP3W9250 3.347 10.487 19.814 1.00 0.00 WT1 O -ATOM 779 H1 TIP3W9250 2.792 10.955 19.188 1.00 0.00 WT1 H -ATOM 780 H2 TIP3W9250 4.264 10.639 19.456 1.00 0.00 WT1 H -END diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt deleted file mode 100644 index 019911c19b..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 1000.0 1.0 - angle_coeff @angle:HOH harmonic 1000.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt deleted file mode 100644 index 274d8aeb11..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt +++ /dev/null @@ -1,16 +0,0 @@ -import "spce.lt" - -wat = new SPCE [260] - - - - - - - -# Open up the PDB file to count the number of water molecules inside. (Or just -# divide the number of atoms by 3). Put that in between the brackets ("[260]") -# -# The command above does not set the positions of the atoms. -# So they will have to be loaded later from a PDB or an XYZ file. -# (For example, using "moltemplate.sh -pdb solvate.pdb system.lt") diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt deleted file mode 100644 index 4d8af42b5d..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt +++ /dev/null @@ -1,48 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize". -unfix fShakeSPCE -minimize 1.0e-3 1.0e-5 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeSPCE again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt deleted file mode 100644 index d039a5370f..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt +++ /dev/null @@ -1,61 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- -# Note: If you are reading the data file created by run.in.npt, -# then you should not need to minimize the system beforehand. -# fShakeSPCE was defined in system.in.settings. -# (It is incompatible with "minimize".) - -unfix fShakeSPCE -minimize 1.0e-5 1.0e-7 100000 400000 - -# Now read "system.in.settings" in order to redefine fShakeSPCE again: - -include system.in.settings - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/force_field_AMBER/WARNING.TXT b/tools/moltemplate/examples/force_field_AMBER/WARNING.TXT deleted file mode 100644 index 9d6d0e1b35..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/WARNING.TXT +++ /dev/null @@ -1,54 +0,0 @@ -# -------- WARNING: -------- - -This directory contains some examples of all-atom simulations using the GAFF -force field, prepared using moltemplate. - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that simulations -prepared using moltemplate will reproduce the behavior of AmberTools/AMBER. - -# -------- REQUEST FOR HELP: -------- - -If you notice a problem with these examples, please report it. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2013-12-01) - - ---- Charge --- - -Some force-fields (such as OPLSAA) can assign charge based on atom type. -But AMBER simulations, charge is usually assigned using AmberTools which -typically estimates partial charges using quantum chemistry. - -You must assign partial charges to each atom or LAMMPS will crash -when it discovers your system has no charged particles. -(To disable this, change the pair_style to lj/cut or something similar.) - -You have to assign charge manually, just as you would for an ordinary molecule. - -(For example, charges are explicitly assigned to each atom in these files: - waterTIP3P+isobutane/moltemplate_files/isobutane.lt - hexadecane/moltemplate_files/ch2group.lt - hexadecane/moltemplate_files/ch3group.lt) - -(How you do this is up to you. In these examples, I obtained -partial charges from the OPLSAA parameter file located here: -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm) - ---- Improper angles --- - -I am also uncertain whether the improper angle interactions generated by -moltemplate are equivalent to those generated by AmberTools. (I think they are, -but I am worried that I might have listed the atom types in the wrong order.) - ---- Bloated lammps input scripts --- - -LAMMPS input scripts prepared using moltemplate contain the entire contents -of the GAFF force-field, even when simulating small systems with just a few -atom types. - -This is harmless, but if you want to get rid of this extra information, -follow the README instructions in the "optional_cleanup" directories. - diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/README.TXT b/tools/moltemplate/examples/force_field_AMBER/benzene/README.TXT deleted file mode 100644 index ba0f5e6f45..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/benzene/README.TXT +++ /dev/null @@ -1,10 +0,0 @@ -This example shows how to build a box of benzene molecules using the -AMBER/GAFF force-field. - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/README_run.sh b/tools/moltemplate/examples/force_field_AMBER/benzene/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/benzene/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/README_setup.sh b/tools/moltemplate/examples/force_field_AMBER/benzene/README_setup.sh deleted file mode 100755 index c2db73b457..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/benzene/README_setup.sh +++ /dev/null @@ -1,26 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - #rm -rf output_ttree/ - -cd ../ - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in GAFF which you are not using in this simulation. This -# is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, follow the instructions in -# this script: "optional_cleanup/README_remove_irrelevant_info.sh" diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/README_visualize.txt b/tools/moltemplate/examples/force_field_AMBER/benzene/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/benzene/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt deleted file mode 100644 index 26ef1d5358..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt +++ /dev/null @@ -1,51 +0,0 @@ - -import "gaff.lt" - -# The "gaff.lt" file is usually located in "src/moltemplate_force_fields". -# Excerpt: -# -# @atom:ca # Sp2 C in pure aromatic systems -# @atom:ha # H bonded to aromatic carbon -# -# I looked up the charge of each atom using the OPLSAA parameters -# from the "oplsaa.prm" file distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# --------------------------------------------------------------- -# This is NOT how AmberTools assigns charge, and it will NOT -# reproduce the behavior of AMBER force-fields. - - -Benzene inherits GAFF { - - # atomID molID atomType charge X Y Z - write('Data Atoms') { - $atom:C1 $mol @atom:ca -0.115 5.274 1.999 -8.568 - $atom:C2 $mol @atom:ca -0.115 6.627 2.018 -8.209 - $atom:C3 $mol @atom:ca -0.115 7.366 0.829 -8.202 - $atom:C4 $mol @atom:ca -0.115 6.752 -0.379 -8.554 - $atom:C5 $mol @atom:ca -0.115 5.399 -0.398 -8.912 - $atom:C6 $mol @atom:ca -0.115 4.660 0.791 -8.919 - $atom:H11 $mol @atom:ha 0.115 4.704 2.916 -8.573 - $atom:H21 $mol @atom:ha 0.115 7.101 2.950 -7.938 - $atom:H31 $mol @atom:ha 0.115 8.410 0.844 -7.926 - $atom:H41 $mol @atom:ha 0.115 7.322 -1.296 -8.548 - $atom:H51 $mol @atom:ha 0.115 4.925 -1.330 -9.183 - $atom:H61 $mol @atom:ha 0.115 3.616 0.776 -9.196 - } - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C23 $atom:C2 $atom:C3 - $bond:C34 $atom:C3 $atom:C4 - $bond:C45 $atom:C4 $atom:C5 - $bond:C56 $atom:C5 $atom:C6 - $bond:C61 $atom:C6 $atom:C1 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C2H2 $atom:C2 $atom:H21 - $bond:C3H3 $atom:C3 $atom:H31 - $bond:C4H4 $atom:C4 $atom:H41 - $bond:C5H5 $atom:C5 $atom:H51 - $bond:C6H6 $atom:C6 $atom:H61 - } - -} # Benzene diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/system.lt deleted file mode 100644 index 002c538dad..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/system.lt +++ /dev/null @@ -1,14 +0,0 @@ -import "benzene.lt" # <- defines the "Benzene" molecule type. - - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 64.00 xlo xhi - 0.0 64.00 ylo yhi - 0.0 64.00 zlo zhi -} - -benzenes = new Benzene [8].move(8,0,0) - [8].move(0,8,0) - [8].move(0,0,8) - diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh deleted file mode 100755 index 3251991775..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,63 +0,0 @@ - # MOST USERS CAN IGNORE THIS FILE - # - # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file - # which are created by moltemplate.sh contain a lot of irrelevant information, - # such as definition of parameters for atom types not present in the current - # system. This extra information takes up about 1 MB. - # - # This appears to be harmless. - # (Loading this extra information does not seem to slow down LAMMPS.) - # - # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK --------- - # - # However if you want to eliminate this junk from these files - # For now, we can strip this out using ltemplify.py to build a new .lt file. - # - # NOTE: If you decide to use this script, it was meant to be run it from - # the parent directory (../) (If you run it from somewhere else, be sure to - # modify the "PATH_TO_DATA_FILE" and "PATH_TO_OUTPUT_TTREE" variables below.) - # - # I suggest you do this in a temporary_directory - - PATH_TO_DATA_FILE="." - - pushd "$PATH_TO_DATA_FILE" - - mkdir new_lt_file - cd new_lt_file/ - - # now run ltemplify.py - - ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt - - # This creates a new .LT file named "system.lt" in the local directory. - - # The ltemplify.py script also does not copy the boundary dimensions. - # We must do this manually. - # If you did NOT throw away the "Data Boundary" file usually located in - # "moltemplate_files/output_ttree/Data Boundary" - # then you can copy that information from this file into system.lt - - PATH_TO_OUTPUT_TTREE="../moltemplate_files/output_ttree" - - echo "write_once(\"Data Boundary\") {" >> system.lt - cat "$PATH_TO_OUTPUT_TTREE/Data Boundary" >> system.lt - echo "}" >> system.lt - echo "" >> system.lt - - # Now, run moltemplate on this new .LT file. - moltemplate.sh system.lt - # This will create: "system.data" "system.in.init" "system.in.settings." - - # That's it. The new "system.data" and system.in.* files should - # be ready to run in LAMMPS. - - # Now copy the system.data and system.in.* files to the place where - # you plan to run LAMMPS - mv -f system.data system.in.* ../ - cd ../ - - # Now delete all of the temporary files we generated - rm -rf new_lt_file/ - popd - diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.npt b/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.npt deleted file mode 100644 index b2ee94440a..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.npt +++ /dev/null @@ -1,72 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -minimize 1.0e-4 1.0e-6 100000 400000 - -# -- simulation protocol -- - -timestep 1.0 - -thermo 100 -dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz - -print "---------------------------------------------------------------------------" -print "First, use Langevin dynamics to randomize the initial shape of the molecules" -print "---------------------------------------------------------------------------" - - -fix 1 all momentum 100 linear 0 0 0 -fix fxlan all langevin 1000.0 1000.0 5000.0 123456 # temp: 1000 K -fix fxnve all nve - -run 20000 -unfix fxlan -unfix fxnve - - - -print "---------------------------------------------------------------------------" -print "Optional: use short high pressure run to get rid of small bubbles." -print " (In case there are any. I'm not certain there are." -print " Later we will restore ordinary pressure.)" -print "---------------------------------------------------------------------------" -fix fxlan all langevin 298.0 298.0 5000 123456 # temp: 298 K -fix fxnph all nph iso 500.0 500.0 1000.0 # pressure: 500 barr - -run 80000 -unfix fxlan -unfix fxnph - - - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" -# temperature: 298 K, pressure: 1 barr -fix fxnpt all npt temp 298.0 298.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -#thermo_modify flush yes - -run 5000000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.nvt b/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.nvt deleted file mode 100644 index 3901723ddd..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.nvt +++ /dev/null @@ -1,51 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# OPLSAA atom charges are stored in a separate file. -# Load that file now: - -include "system.in.charges" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 200000 - -write_restart system_after_nvt.data diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README.TXT b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README.TXT deleted file mode 100644 index b02f184dde..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README.TXT +++ /dev/null @@ -1,13 +0,0 @@ -This example shows how to simulate a mixture of ethylene and benzene -using the AMBER/GAFF force field. - -As of 2016-11-21, this code has not been tested for accuracy. -(See the WARNING.TXT file.) - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_setup.sh deleted file mode 100755 index 0e2a17d9b9..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_setup.sh +++ /dev/null @@ -1,25 +0,0 @@ -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - #rm -rf output_ttree/ - -cd ../ - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in GAFF which you are not using in this simulation. This -# is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, follow the instructions in -# this script: "optional_cleanup/README_remove_irrelevant_info.sh" diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/images/benzene.jpg deleted file mode 100644 index 356c78425644264fd39fa94cbe21122942871f7c..0000000000000000000000000000000000000000 GIT binary patch literal 0 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the local directory. - - # The ltemplify.py script also does not copy the boundary dimensions. - # We must do this manually. - # If you did NOT throw away the "Data Boundary" file usually located in - # "moltemplate_files/output_ttree/Data Boundary" - # then you can copy that information from this file into system.lt - - PATH_TO_OUTPUT_TTREE="../moltemplate_files/output_ttree" - - echo "write_once(\"Data Boundary\") {" >> system.lt - cat "$PATH_TO_OUTPUT_TTREE/Data Boundary" >> system.lt - echo "}" >> system.lt - echo "" >> system.lt - - # Now, run moltemplate on this new .LT file. - moltemplate.sh system.lt - # This will create: "system.data" "system.in.init" "system.in.settings." - - # That's it. The new "system.data" and system.in.* files should - # be ready to run in LAMMPS. - - # Now copy the system.data and system.in.* files to the place where - # you plan to run LAMMPS - mv -f system.data system.in.* ../ - cd ../ - - # Now delete all of the temporary files we generated - rm -rf new_lt_file/ - popd - diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.npt deleted file mode 100644 index 9e529624d5..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.npt +++ /dev/null @@ -1,53 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -minimize 1.0e-4 1.0e-6 100000 400000 - -# -- simulation protocol -- - -timestep 1.0 - -print "---------------------------------------------------------------------------" -print "First, use Langevin dynamics to randomize the initial shape of the molecules" -print "(This is not really necessary, but it seems to speed up equilibration.)" -print "---------------------------------------------------------------------------" - -fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K -fix fxnph all nph iso 50.0 50.0 1000.0 # pressure: 50 barr -run 2000 -unfix fxlan -unfix fxnph - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" -dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz -# temperature: 300 K, pressure: 50 barr -fix fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0 -thermo 100 -#thermo_modify flush yes - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.nvt deleted file mode 100644 index 15283ff82b..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.nvt +++ /dev/null @@ -1,46 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 200000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README.TXT b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README.TXT deleted file mode 100644 index a3f011167d..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README.TXT +++ /dev/null @@ -1,44 +0,0 @@ -This example is a simple simulation of 288 hexadecane molecules in a box at -room temperature and atmospheric pressure. Please read the WARNING.TXT file. - --------- REQUIREMENTS: --------- -This example requires building LAMMPS with the "USER-MISC" package. -(because it uses dihedral_style fourier) -To do this, type "make yes-user-misc" before compiling LAMMPS. -http://lammps.sandia.gov/doc/Section_start.html#start_3 - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files: - -step 1) to setup the LAMMPS input files, run this file: -README_setup.sh - - (Currently there is a bug which makes this step slow. - I'll fix it later -Andrew 2013-10-15.) - -step 2) to run LAMMPS, follow the instructions in this file: -README_run.sh - ------------- NOTE: There are two versions of this example. ---------------- - -Both examples use the same force-field parameters. - -1) -In this version, the force-field parameters are loaded from the "gaff.lt" file -(located in the "src/moltemplate_force_fields/" subdirectory). -This frees the user from the drudgery of manually specifying all of these -force-field details for every molecule. (However, the user must be careful -to choose @atom-type names which match AMBER GAFF conventions, -such as the "c3" and "h1" atoms, in this example.) - -2) -Alternately, there is another "hexadecane" example in the "all_atom_examples" -directory. In that example, force-field parameters are loaded from a file -named "alkanes.lt" (instead of "gaff.lt"). The "alkanes.lt" file contains -only the excerpts from "gaff.lt" which are relevant to the hydrocarbon -molcules used in that example. ("gaff.lt" contains parameters for most -small organic molecules, not just hydrocarbons.) -In this way, by editing "alkanes.lt", the user can manually control all of the -force-field details in the simulation. (Without feeling as though they are -relying on some kind of mysterious "black box" to do it for them.) - diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_run.sh b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_setup.sh b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_setup.sh deleted file mode 100755 index c2db73b457..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_setup.sh +++ /dev/null @@ -1,26 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - #rm -rf output_ttree/ - -cd ../ - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in GAFF which you are not using in this simulation. This -# is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, follow the instructions in -# this script: "optional_cleanup/README_remove_irrelevant_info.sh" diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_visualize.txt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/WARNING.TXT b/tools/moltemplate/examples/force_field_AMBER/hexadecane/WARNING.TXT deleted file mode 100644 index def26ba765..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/WARNING.TXT +++ /dev/null @@ -1,16 +0,0 @@ -# -------- WARNING: -------- - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. 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VkX_=S#2~@={CEBv`@{cl0s!P{2Au!^ diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt deleted file mode 100644 index 69978eecae..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,59 +0,0 @@ - -import "gaff.lt" # <-- defines the "GAFF" force field - - -# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is -# distributed with moltemplate. See the "Installation" section in the manual.) -# It contains definitions of the atoms "c3", "hc", as well as the force-field -# parameters for bonded and non-bonded interactions between them -# (and many other atoms). - -# Atom charges were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - - -CH2 inherits GAFF { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c3 -0.120 0.000 0.000 0.000 - $atom:H1 $mol:... @atom:hc 0.060 0.000 0.63104384422426 0.892430762954 - $atom:H2 $mol:... @atom:hc 0.060 0.000 0.63104384422426 -0.892430762954 - } - - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # parent object's molecule id number as it's own. - # The CH2 group is part of the Hexadecane molecule. - - # Now specify which pairs of atoms are bonded: - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - -} # CH2 - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt deleted file mode 100644 index ef431f8d75..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,65 +0,0 @@ -import "gaff.lt" # <-- defines the "GAFF" force field - - -# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is -# distributed with moltemplate. See the "Installation" section in the manual.) -# It contains definitions of the atoms "c3", "hc", as well as the force-field -# parameters for bonded and non-bonded interactions between them -# (and many other atoms). -# -# Moltemplate is only a simple text manipulation tool. It cannot -# calculate atomic charge using quantom chemistry methods. -# Atom charges for this example were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# However, normally simulations in AMBER are assigned charges using the -# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. - - -CH3 inherits GAFF { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c3 -0.180 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:hc 0.060 0.000000 0.6310438442242609 0.8924307629540046 - $atom:H2 $mol:... @atom:hc 0.060 0.000000 0.6310438442242609 -0.8924307629540046 - $atom:H3 $mol:... @atom:hc 0.060 -0.8924307629540046 -0.6310438442242609 0.000000 - } - - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # parent object's molecule id number as it's own. - # The CH3 group is part of the Hexadecane molecule. - - # Now specify which pairs of atoms are bonded: - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - -} # CH3 - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 - diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt deleted file mode 100644 index d28502f486..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt +++ /dev/null @@ -1,89 +0,0 @@ -# This example looks complicated because I split the -# hexadecane molecule into individual CH2 and CH3 monomers. -# -# I defined it this way so that you can easily modify -# it to change the length of the alkane chain. - - -import "gaff.lt" # load the "GAFF" force-field information -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - - -Hexadecane inherits GAFF { - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - - # Now create an array of 16 "CH2" objects distributed along the X axis - - monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) - - # Each monomer is rotated 180 degrees with respect to the previous - # monomer, and then moved 1.2533223 Angstroms down the X axis. - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - # (Note: Alternately, instead of deleting the CH2 groups at each end, you - # could modify them by adding an extra hydrogen atom to those carbons.) - - delete monomers[0] - delete monomers[15] - monomers[0] = new CH3 - monomers[15] = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) - - # Note: 18.7998345 = (16-1) * 1.2533223 - - - # Now add a list of bonds connecting the carbon atoms together: - - write('Data Bond List') { - $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C - $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C - $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C - $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C - $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C - $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C - $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C - $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C - $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C - $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C - $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C - $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C - $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C - $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C - $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C - } - -} # Hexadecane - - - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# -# 1.2533223 = DeltaXc = how far each CH2 group is shifted along -# the X axis (in Angstoms). -# 0.4431163 = DeltaYc/2 = lateral displacement of carbons away -# from the central axis. (See below.) -# -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt deleted file mode 100644 index 4e0cfaec69..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt +++ /dev/null @@ -1,18 +0,0 @@ -import "hexadecane.lt" # <- defines the "Hexadecane" molecule type. - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 62.4 xlo xhi - 0.0 62.4 ylo yhi - 0.0 62.4 zlo zhi -} - -molecules = new Hexadecane [12].move(0, 0, 5.2) - [12].move(0, 5.2, 0) - [2].move(31.2, 0, 0) - - -# NOTE: The spacing between molecules is large. There should be extra room to -# move during the initial stages of equilibration. However, you will have to -# run the simulation at NPT conditions later to compress the system to a -# more realistic density. diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh deleted file mode 100755 index 3251991775..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,63 +0,0 @@ - # MOST USERS CAN IGNORE THIS FILE - # - # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file - # which are created by moltemplate.sh contain a lot of irrelevant information, - # such as definition of parameters for atom types not present in the current - # system. This extra information takes up about 1 MB. - # - # This appears to be harmless. - # (Loading this extra information does not seem to slow down LAMMPS.) - # - # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK --------- - # - # However if you want to eliminate this junk from these files - # For now, we can strip this out using ltemplify.py to build a new .lt file. - # - # NOTE: If you decide to use this script, it was meant to be run it from - # the parent directory (../) (If you run it from somewhere else, be sure to - # modify the "PATH_TO_DATA_FILE" and "PATH_TO_OUTPUT_TTREE" variables below.) - # - # I suggest you do this in a temporary_directory - - PATH_TO_DATA_FILE="." - - pushd "$PATH_TO_DATA_FILE" - - mkdir new_lt_file - cd new_lt_file/ - - # now run ltemplify.py - - ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt - - # This creates a new .LT file named "system.lt" in the local directory. - - # The ltemplify.py script also does not copy the boundary dimensions. - # We must do this manually. - # If you did NOT throw away the "Data Boundary" file usually located in - # "moltemplate_files/output_ttree/Data Boundary" - # then you can copy that information from this file into system.lt - - PATH_TO_OUTPUT_TTREE="../moltemplate_files/output_ttree" - - echo "write_once(\"Data Boundary\") {" >> system.lt - cat "$PATH_TO_OUTPUT_TTREE/Data Boundary" >> system.lt - echo "}" >> system.lt - echo "" >> system.lt - - # Now, run moltemplate on this new .LT file. - moltemplate.sh system.lt - # This will create: "system.data" "system.in.init" "system.in.settings." - - # That's it. The new "system.data" and system.in.* files should - # be ready to run in LAMMPS. - - # Now copy the system.data and system.in.* files to the place where - # you plan to run LAMMPS - mv -f system.data system.in.* ../ - cd ../ - - # Now delete all of the temporary files we generated - rm -rf new_lt_file/ - popd - diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.npt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.npt deleted file mode 100644 index a1b9345229..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.npt +++ /dev/null @@ -1,86 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# To avvoid explosions, I have a 4-step equilibraion process (expand, minimize, -# reorient, compress). The system (as defined in the "system.data" file) -# is already expanded. That means there are 3 steps left: - -dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz -thermo 50 - -# -- Equilibration: part 1: initial minimization -- - -# Note: In general, it's always a good idea to minimize the system at first. - -minimize 1.0e-5 1.0e-7 100000 400000 -undump dumpeq1 - -write_data system_after_eq1_min.data - -# -- Equilibration part 2: reorienting the molecules (NVT) -- - -timestep 1.0 -dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz - -# Run the system at high temperature (at constant volume) to reorient the -# the molecules (which would otherwise be pointing in the same direction). - -# To speed it up, I randomize the atomic positions for a few thousand steps -# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). -# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) - - -fix fxlan all langevin 900.0 900.0 120 48279 -fix fxnve all nve - -run 4000 - -unfix fxlan -unfix fxnve -# Now continue the simulation at high temperature using fix nvt (Nose-Hoover). -fix fxnvt all nvt temp 900.0 900.0 100.0 - -run 50000 -undump dumpeq2 - - -write_data system_after_eq2_reorient.data - -unfix fxnvt - -# -- equilibration part 3: Equilibrating the density (NPT) -- - -# Originally, the simulation box (in "system.data" and "system.lt") was -# unrealistically large. The spacing between the molecules was large also. -# I did this to enable the molecules to move freely and reorient themselves. -# After doing that, we should run the simulation under NPT conditions to -# allow the simulation box to contract to it's natural size. We do that here: -# We begin the simulation at 100 barr (a relatively low pressure), and -# slowly decrease it to 1 barr, maintianing the temperature at 300K. - -dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.nvt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.nvt deleted file mode 100644 index 0bb7699896..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.nvt +++ /dev/null @@ -1,43 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 350.0 350.0 500.0 tchain 1 -thermo 100 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT deleted file mode 100644 index 6ec463efab..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT +++ /dev/null @@ -1,41 +0,0 @@ -The simulation consists of a mixture of isobutane and water. -Over time (less than 1 ns), the two molecules phase-separate. - -The GAFF parameters are applied only to the isobutane molecule. -(The water molecule parameters are defined explicitly in - src/moltemplate_force_fields/tip3p_2004.lt) - -WARNING: THIS IS A PRELIMINARY EXAMPLE WHICH USES AMBER'S GAFF FORCE FIELD. - AS OF 2014-4-19, these features have not been tested. - THE ABILITY TO DETECT AND ASSIGN GAFF FORCE FIELD PARAMETERS - MOLECULES ACCORDING TO ATOM TYPE IS AN EXPERIMENTAL FEATURE - AND CURRENTLY PROBABLY HAS BUGS (IN THE DIHEDRALS AND IMPROPERS). - PLEASE REPORT BUGS AND/OR SEND CORRECTIONS. -A 2014-4-19 - ------------------ CHARGE ---------------------- - -NOTE: The GAFF force-field DOES NOT ASSIGN ATOM CHARGE. - In this example, atom charges were taken from the OPLSAA force field file: - http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This is not the charge in AMBER simunlations is typically assigned. - (As of 2014, it is assigned using the "HF/6-31G* RESP2" or "AM1-BCC3" - methods using AmberTools (which are not available in moltemplate). - http://ambermd.org/doc6/html/AMBER-sh-19.4.html - http://ambermd.org/tutorials/basic/tutorial4b/) - - --------- REQUIREMENTS: --------- - - This example requires building LAMMPS with the "USER-MISC" package. - (because it makes use of "gaff.lt" which uses dihedral_style fourier) - To do this, type "make yes-user-misc" before compiling LAMMPS. - http://lammps.sandia.gov/doc/Section_start.html#start_3 - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh deleted file mode 100755 index c2db73b457..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh +++ /dev/null @@ -1,26 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - #rm -rf output_ttree/ - -cd ../ - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in GAFF which you are not using in this simulation. This -# is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, follow the instructions in -# this script: "optional_cleanup/README_remove_irrelevant_info.sh" diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg deleted file mode 100644 index 8c548fba84514481bf2b0764122b452af8473274..0000000000000000000000000000000000000000 GIT binary patch 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zDtx?rQcXACH)!8~bXNMd^bH4ZXnFtHz!22nv2?Fi_n*VjtVxR&6})e{BF)^N%DDO1 z`J7*i?S7;e?Y?<#;um>uSFcNJ?nvm>L`gN@zO`%Bu78>4LJV8A51RC;eJw9;Yd)au z5tqJ+`Qf(%pS3RTND#R<`!eTx&qv!mGRg4L`zeX+ibi;K+ system.lt - - # This creates a new .LT file named "system.lt" in the local directory. - - # The ltemplify.py script also does not copy the boundary dimensions. - # We must do this manually. - # If you did NOT throw away the "Data Boundary" file usually located in - # "moltemplate_files/output_ttree/Data Boundary" - # then you can copy that information from this file into system.lt - - PATH_TO_OUTPUT_TTREE="../moltemplate_files/output_ttree" - - echo "write_once(\"Data Boundary\") {" >> system.lt - cat "$PATH_TO_OUTPUT_TTREE/Data Boundary" >> system.lt - echo "}" >> system.lt - echo "" >> system.lt - - # Now, run moltemplate on this new .LT file. - moltemplate.sh system.lt - # This will create: "system.data" "system.in.init" "system.in.settings." - - # That's it. The new "system.data" and system.in.* files should - # be ready to run in LAMMPS. - - # Now copy the system.data and system.in.* files to the place where - # you plan to run LAMMPS - mv -f system.data system.in.* ../ - cd ../ - - # Now delete all of the temporary files we generated - rm -rf new_lt_file/ - popd - diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt deleted file mode 100644 index b4e4078891..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt +++ /dev/null @@ -1,44 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fShakeTIP3P was defined in system.in.settings. It is incompatible with "minimize". -unfix fShakeTIP3P -minimize 1.0e-4 1.0e-6 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeTIP3P again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 -#thermo_modify flush yes - -run 40000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt deleted file mode 100644 index 602b8c3295..0000000000 --- a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt +++ /dev/null @@ -1,52 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# COMMENTING OUT MINIMIZATION STEPS: -# If you are reading the coordinates generated by the NPT run -# then you should not need to minimize the system beforehand. -# -- minimization protocol -- -## ("fix shake" is incompatible with "minimize".) -#unfix fShakeTIP3P -#minimize 1.0e-4 1.0e-6 100000 400000 -## Now read "system.in.settings" in order to redefine fShakeTIP3P again: -#include system.in.settings - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/force_field_OPLSAA/WARNING.TXT b/tools/moltemplate/examples/force_field_OPLSAA/WARNING.TXT deleted file mode 100644 index 0d8c8e0308..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/WARNING.TXT +++ /dev/null @@ -1,28 +0,0 @@ -# -------- WARNING: -------- - -This directory contains some examples of all-atom simulations using the OPLSAA -force field. - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that simulations -prepared using moltemplate will reproduce the behavior of other MD codes. - -# -------- REQUEST FOR HELP: -------- - -If you notice a problem with these examples, please report it. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2014-4-19) - ---- Improper angles --- - -I am also uncertain whether the improper angle interactions generated by -moltemplate are equivalent to those generated by BOSS or other molecule -builders. (I think they are, but I am worried that we might have listed -the atom types in the wrong order. Let us know if you see discrepancies -between what moltemplate and other molecule builders generates.) - ------------ -For more details how to use the OPLSAA force-field, read the "README.TXT" -file located in "ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT" diff --git a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README.TXT deleted file mode 100644 index abef639d46..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README.TXT +++ /dev/null @@ -1,40 +0,0 @@ -This example is a simple simulation of a long alkane chain, -in a vacuum at room temperature using the OPLSAA force field. - -NOTE: This particular example uses the OPLSAA force-field - However, moltemplate is not limited to OPLSAA. - -1) Create the "system.data", "system.in.init", and "system.in.settings" -files which LAMMPS will read by running: - -moltemplate.sh system.lt - - -2) Run LAMMPS in this order: - -lmp_mpi -i run.in.min # minimize the energy (to avoid atom overlap) before... -lmp_mpi -i run.in.nvt # running the simulation at constant temperature - -(The name of the LAMMPS executable, eg "lmp_mpi", may vary.) - ----- Details ---- - -The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains -use the OPLSAA force-field. This means that when we define these molecules, -we only specify the atom names, bond list, and coordinates. -We do not have to list the atom charges, angles, dihedrals, or impropers. -The rules for creating atomic charge and angle topology are contained in -the "loplsaa.lt" file created by step 3) above. The "ch2group.lt", -"ch3group.lt", and "alkane50.lt" files all refer to "loplsaa.lt", -(as well as the "OPLSAA" force-field object which it defines). Excerpt: - -import "loplsaa.lt" -CH2 inherits OPLSAA { ... -CH3 inherits OPLSAA { ... -Alkane50 inherits OPLSAA { ... - -Alternatively, you can manually define a list of angles, dihedrals, and -improper interactions in these files, instead of asking the force-field -to generate them for you. You can also specify some of the angles and -dihedrals explicitly, and let the force-field handle the rest. -(Many of the examples which come with moltemplate do this.) diff --git a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_run.sh deleted file mode 100755 index b31401f135..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.min # minimization -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh deleted file mode 100755 index 54a6484dac..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh +++ /dev/null @@ -1,26 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. This -# is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, follow the instructions in -# this script: "optional_cleanup/README_remove_irrelevant_info.sh" diff --git a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg deleted file mode 100644 index 39a88795579f33345539451daac4815f999961a6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4680 zcmex=N4?hnVHy<}AC$AtcAHRTrpa2(-kg$+|Fu#C+0LTzVkWOY64i**;0d7ui0g}Q0 zLkxl(3~3Atm>C5bm;@P_1sVSzVUT5DU}9nhIhO$j*jd?_SvZ&&IsYGF5MgA53B&0B zw-|Vs85x)am<1RZ7+*Q6In7@39?n@MBJ{zCfq@~EGwG9gr_v^6E{*eg&zu!5YAyQEsnNdZSEAbK6MIyB zH*o|{SDF*$liZRx!_Qs(N#~{tm2;cbTRS!xh&=jI^6*U4oN1D&FPbec%rrkOaNlyn z3nrJ??jnP1S*IKZuH?C$6JvaZj(wc)%UvM#OtY0wE&~IDKsxt?BPTUV7j6y zo-zmIC5ss`la@WKROGlE)1lv<)xf~Oz%e-h~ zm`g}emE1SCL$~i-Q%fzre&^z`R~mm0JrzH$QtW=hJ!Ol7sF>+i?Tv!H$EvA+HbeuM$?|WLsp!deYI7kKl*=P#_H4Sc=l(~toY6&Y1uP>{bWy= zyR(1tFYDc|%QF{ZuF1S4D#uF>PssU?lE8#kzWbt*rfq?2ZT>iN%Z?p1|f z8SI)Ky3Jj=wc`)xk0R3((@(vYx@vu;j4QBz$GYRY)nl$X{X4vooy$Pf-(NHQhq=ad zi5=G~4(@incriv%^`!OV`;+Z0_UX?q{#vXswZza`;*EQH&iigPyO>!q4>xk%*z4vR zW~MXYcEgEHKAy(=v_GCdezKYEu9b_$u7hk<-(&Tb-3;h>q^M^W^RqDZxOa2gMDt?r zODkWM)-G-4wv5=%Yj`R=LPhq`R;4x(dtO5kkHCag|G|k+L=cwvz=@QBfuRAM=9n27 z?HQRs$rP6gCb$Ym0R~XQW#QoBVuqN;$i&RRBFHMFXy_Q2IFU_QLCK)7@t}yZk#kT| z(ZY=v1&mFcf|Hvj9r~aWa%mCRLPiEQd#2#?7E{a`E4>02Fvn;`H?L*cX7FLUa8T`( zKM!^rXPwjaI`ZQZ+rx%Fv#=|(J*DnwN%slN^b^>oH;3gCt9`+H=|!J>9bb6&X{c(7 zs?1?%RzJ8!)l)(%GjqjX<~_%yO|#FgnCmCfdzgdo)UC;#LG>mRcRWb&{?NMn#D9jw zEst!M{MqglmzfzQrmyO0%97pkAuH0w`%QvCPXo|q57B1&Gva<_T zFxExPW%ja*-OFWRtoG3Nfw+m=T8{U&6Xqx+iZD2J1t@%|N|~q z^?y&1&dR*H@AZhSsuwth76_JYND3>EDm3OOE?Si5TNfxa zon4jFJ{Ej;aA082^ibWxur}&}X;%D<2{ISvTlA+#+(_=;sI%z7@@r?Lcl=g+MwdW*TEX`LA z(K@j`Qe5Z*<7c}L%9!%BV#AjHet?}rI zN?Kaz%4J>q1UlCV=^tGB`9q1;I{h_0!XIC?czc^no0SvmB&5OcMDn%8BCiWa?lI5! 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yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg deleted file mode 100644 index 356c78425644264fd39fa94cbe21122942871f7c..0000000000000000000000000000000000000000 GIT binary patch literal 0 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"system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg deleted file mode 100644 index 356c78425644264fd39fa94cbe21122942871f7c..0000000000000000000000000000000000000000 GIT binary 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"system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/WARNING.TXT b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/WARNING.TXT deleted file mode 100644 index c92b2592a6..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/WARNING.TXT +++ /dev/null @@ -1,15 +0,0 @@ -# -------- WARNING: -------- - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. 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VkX_=S#2~@={CEBv`@{cl0s!P{2Au!^ diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt deleted file mode 100644 index 510b7e111a..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,82 +0,0 @@ -# This file contains a definition for the "CH2" molecular subunit. - -# First, load the OPLS force field parameters we will need. -# These 2 files are located in the "src/moltemplate_force_fields/" subdirectory: - -import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field -import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from - # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 - # To use the ordinary OPLSAA force field parameters, - # (instead of the Sui et al. parameters), change the - # atom types below from "@atom:81L","@atom:85LCH2" to - # "@atom:81" and "@atom:85" (defined in "oplsaa.lt") - - - -# Then define "CH2": - - -CH2 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:81L 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 -0.892431 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - - # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt", - # which is usually located in the "src/moltemplate_force_fields/" subdirectory - # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" - # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" - # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" - # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" - # In this example, atomic charges are generated by atom type (according to the - # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now. - # The "..." in "$mol:..." tells moltemplate that this molecule may be part - # of a larger molecule, and (if so) to use the larger parent object's - # molecule id number as it's own. - -} # CH2 - - - - - - - - - - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt deleted file mode 100644 index b01c8c0cd2..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,83 +0,0 @@ -# This file contains a definition for the "CH3" molecular subunit. - -# First, load the OPLS force field parameters we will need. -# These 2 files are located in the "src/moltemplate_force_fields/" subdirectory: - -import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field -import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from - # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 - # To use the ordinary OPLSAA force field parameters, - # (instead of the Sui et al. parameters), change the - # atom types below from "@atom:80L","@atom:85LCH3" to - # "@atom:80" and "@atom:85" (defined in "oplsaa.lt") - - - -# Then define "CH3": - - -CH3 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:80L 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 0.892431 - $atom:H2 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 -0.892431 - $atom:H3 $mol:... @atom:85LCH3 0.0 -0.892431 -0.631044 0.000000 - } - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - - # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt", - # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" - # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" - # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" - # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" - # In this example, atomic charges are generated by atom type (according to the - # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now. - # The "..." in "$mol:..." tells moltemplate that this molecule may be part - # of a larger molecule, and (if so) to use the larger parent object's - # molecule id number as it's own. - -} # CH3 - - - - - - - - - - - - - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163 -# DeltaZh = Lch*sin(theta/2) # = 0.892431 -# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt deleted file mode 100644 index 96e9e6b4bf..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt +++ /dev/null @@ -1,79 +0,0 @@ -# This example looks complicated because I split the -# hexadecane molecule into individual CH2 and CH3 monomers. -# -# I defined it this way so that you can easily modify -# it to change the length of the alkane chain. - - -import "oplsaa.lt" # load the "OPLSAA" force-field information -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - - -Hexadecane inherits OPLSAA { - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - - # Now create an array of 16 "CH2" objects distributed along the X axis - - monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) - - # Each monomer is rotated 180 degrees with respect to the previous - # monomer, and then moved 1.2533223 Angstroms down the X axis. - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - - delete monomers[0] - delete monomers[15] - - monomers[0] = new CH3 - monomers[15] = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) - # Note: 18.7998345 = (16-1) * 1.2533223 - - - # Now add a list of bonds connecting the carbon atoms together: - - write('Data Bond List') { - $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C - $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C - $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C - $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C - $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C - $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C - $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C - $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C - $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C - $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C - $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C - $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C - $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C - $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C - $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C - } - -} # Hexadecane - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT deleted file mode 100644 index d5e469af37..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT +++ /dev/null @@ -1,3 +0,0 @@ - -OPLSAA force-field conversion tools provided by Jason Lambert. - diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT deleted file mode 100644 index 5b6e32d845..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT +++ /dev/null @@ -1,108 +0,0 @@ -This directory contains instructions for creating a a moltemplate file -("oplsaa.lt") containing force-field definitions relevant to the -"ethylene" example. (However, these instructions should work -for other molecules too.) - -First, check and see if there is an "oplsaa_subset.prm" file present. -If not, then download this file: - -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This file is also available here: -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -and save this file as "oplsaa_subset.prm". Then you must EDIT THIS FILE -so that it only contains atom types you plan to have in your simulation -(see below for details). Then run the opls_moltemplate.py script this way: - - -oplsaa_moltemplate.py oplsaa_subset.prm - - -This will create a file named "oplsaa.lt" -Look over the newly created "oplsaa.lt" file. -Then move this file to wherever you plan to run moltemplate. For example: - -mv -f oplsaa.lt .. - ------ DETAILS: Editing the "oplsaa_subset.prm" file ------- - -Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm" -file (or "oplsaa_subset.prm file) and eliminate atom types which do not -correspond to any of the atoms in your simulation. This means you must -look for lines near the beginning of this file which begin with the word "atom" -and refer to atom types which appear in the simulation you plan to run. All -other lines (beginning with the word "atom") must be deleted or commented out. -(Leave the rest of the file alone.) - -For example: -If you were working with ethylene, you would delete every line -beginning with the word "atom", except for these two lines: - - -atom 80 13 CT "Alkane CH3-" 6 12.011 4 -atom 81 13 CT "Alkane -CH2-" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - - -Then you are ready to run oplsaa_moltemplate.py on this file. - -(Note: Atom type numbers, like "88", "89", "47", etc... may vary depending on - when you downloaded "oplsaa.prm".) - - ------ Using the "oplsaa.lt" file ----- - -Once you have created the "oplsaa.lt" file, you can create files (like -ethylene.lt) which define molecules that refer to these atom types. -Here is an excerpt from "ethyelene.lt": - -import "oplsaa.lt" -Ethylene inherits OPLSAA { - write('Data Atoms') { - list of atoms goes here ... - } - write('Data Bond List') { - list of bonds goes here ... - } -} - -And then run moltemplate. - - ------------ CHARGE: ----------- - -By default, the OPLSAA force-field assigns atom charge according to atom type. -When you run moltemplate, it will create a file named "system.in.charges", -containing commands like: - -set type 2 charge -0.42 -set type 3 charge 0.21 - -(This assumes your main moltemplate file is named "system.lt". If it was -named something else, eg "polymer.lt", then the file created by moltemplate -will be named "polymer.in.charges".) - -Include these commands somewhere in your LAMMPS input script -(or use the LAMMPS "include" command to load the commands in system.in.charges) - -Note that the atom numbers (eg "2", "3") in this file will not match the -OPLS atom numbers. (Check the output_ttree/ttree_assignments.txt file, -created by moltemplate, to see a table of "@atom" type numbers translated -from OPLSAA into LAMMPS.) - ------------ CREDIT ----------- - -If you use these tools and you publish a paper using OPLSAA, please also cite -the TINKER program. (Because these examples use the "oplsaa.prm" file which -is distributed with TINKER.) I think these are the relevant citations: - -1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024. - -2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/ - -------------------------------- - -Jason Lambert and Andrew Jewett -December 14 2014 - -Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm deleted file mode 100644 index 1260acdbd3..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm +++ /dev/null @@ -1,151 +0,0 @@ -# This file is a heavily redacted version of the "oplsaa.prm" file distributed -# with TINKER (Downloaded April, 2014). This version only contains information -# relevant to alkane chains. The complete version of that file works with most -# small organic molecules and you can use that file with moltemplate too. -# Unfortunately, I do not own or have permission to distribute that file. -# You can download the latest complete version of that file here: -# -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# -# When building your own molecules, you should download this file, and delete -# only the lines from the "atoms" section which you don't need. (But leave the -# rest of that file alone. I deleted other sections of this file here in order -# to reduce the file size, but this is not necessary.) -# -# Rename the resulting file "oplsaa_subset.prm" -# -# Then you can create an oplsaa.lt file (which moltemplate.sh needs) this way: -# oplsaa_moltemplate.py oplsaa_subset.prm -# -# Then copy the newly created "oplsa.lt" file to the directory where you -# plan to run moltemplate, and run moltemplate: -# moltemplate system.lt - - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -forcefield OPLS-AA - -vdwindex TYPE -vdwtype LENNARD-JONES -radiusrule GEOMETRIC -radiustype SIGMA -radiussize DIAMETER -epsilonrule GEOMETRIC -torsionunit 0.5 -imptorunit 0.5 -vdw-14-scale 2.0 -chg-14-scale 2.0 -electric 332.06 -dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -The parameters supplied with TINKER are from "OPLS All-Atom Parameters -for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -provided by W. L. Jorgensen, Yale University during June 2009. These -parameters are taken from those distributed with BOSS Version 4.8. - -Note that "atom type" numbers and not "atom class" numbers are used -to index van der Waals parameters, see the "vdwindex" keyword above - -The atom types with (UA) in the description are "united atom" values, -ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -attached atoms. All other parameters are "all-atom", OPLS-AA, including -explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - - -atom 80 13 CT "Alkane CH3-" 6 12.011 4 -atom 81 13 CT "Alkane -CH2-" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 80 3.5000 0.0660 -vdw 81 3.5000 0.0660 -vdw 85 2.5000 0.0300 - - -bond 13 13 268.00 1.5290 -bond 13 46 340.00 1.0900 - - - ################################ - ## ## - ## Angle Bending Parameters ## - ## ## - ################################ - - -angle 13 13 13 58.35 112.70 -angle 46 13 46 33.00 107.80 -angle 13 13 46 37.50 110.70 - - - ############################ - ## ## - ## Torsional Parameters ## - ## ## - ############################ - - - ################################################################### - ## ## - ## Alternative Torsional Parameter Values for Use with OPLS-AA ## - ## ## - ## For some torsions, OPLS-AA has multiple possible parameter ## - ## values; the list below shows functional groups for which ## - ## these alternate (commented) values should be preferred; the ## - ## values are in the same order as in the full parameter list ## - ## ## - ## 13 13 13 13 hydrocarbon (default) ## - ## 13 13 13 13 perfluoroalkane ## - ## ## - ################################################################### - - -torsion 0 13 13 13 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3 -#torsion 0 13 13 13 -1.336 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 13 13 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 -#torsion 13 13 13 13 6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4 -torsion 13 13 13 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 13 13 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 - - - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 80 -0.1800 -charge 81 -0.1200 -charge 85 0.0600 - diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt deleted file mode 100644 index 4e0cfaec69..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt +++ /dev/null @@ -1,18 +0,0 @@ -import "hexadecane.lt" # <- defines the "Hexadecane" molecule type. - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 62.4 xlo xhi - 0.0 62.4 ylo yhi - 0.0 62.4 zlo zhi -} - -molecules = new Hexadecane [12].move(0, 0, 5.2) - [12].move(0, 5.2, 0) - [2].move(31.2, 0, 0) - - -# NOTE: The spacing between molecules is large. There should be extra room to -# move during the initial stages of equilibration. However, you will have to -# run the simulation at NPT conditions later to compress the system to a -# more realistic density. diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.npt deleted file mode 100644 index 1b1a28fabc..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.npt +++ /dev/null @@ -1,87 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, -# reorient, compress). The system (as defined in the "system.data" file) -# is already expanded. That means there are 3 steps left: - -dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz -thermo 50 - -# -- Equilibration: part 1: initial minimization -- - -# Note: In general, it's always a good idea to minimize the system at first. - -minimize 1.0e-5 1.0e-7 100000 400000 -undump dumpeq1 - -write_data system_after_eq1_min.data - -# -- Equilibration part 2: reorienting the molecules (NVT) -- - -timestep 1.0 -dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz - -# Run the system at high temperature (at constant volume) to reorient the -# the molecules (which would otherwise be pointing in the same direction). - -# To speed it up, I randomize the atomic positions for a few thousand steps -# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). -# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) - - -fix fxlan all langevin 900.0 900.0 120 48279 -fix fxnve all nve - -run 4000 - -unfix fxlan -unfix fxnve -# Now continue the simulation at high temperature using fix nvt (Nose-Hoover). -fix fxnvt all nvt temp 900.0 900.0 100.0 - -run 50000 -undump dumpeq2 - - -write_data system_after_eq2_reorient.data - -unfix fxnvt - -# -- equilibration part 3: Equilibrating the density (NPT) -- - -# Originally, the simulation box (in "system.data" and "system.lt") was -# unrealistically large. The spacing between the molecules was large also. -# I did this to enable the molecules to move freely and reorient themselves. -# After doing that, we should run the simulation under NPT conditions to -# allow the simulation box to contract to it's natural size. We do that here: -# We begin the simulation at 100 barr (a relatively low pressure), and -# slowly decrease it to 1 barr, maintianing the temperature at 300K. - -dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.nvt deleted file mode 100644 index 38815745c5..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.nvt +++ /dev/null @@ -1,44 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 350.0 350.0 500.0 tchain 1 -thermo 100 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/methane/README.TXT deleted file mode 100644 index 9f9e9d0994..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/methane/README.TXT +++ /dev/null @@ -1,24 +0,0 @@ -This example demonstrates how to build a simulation containing a box of methane. -(Not a very interesting example.) - ----- Details ---- - -The methane molecules in this example use the OPLSAA force-field. -This means that the database of force-field parameters in "oplsaa.lt" -will be used to generate angles, dihedrals, and impropers. -The "moltemplate_files/methane.lt" file -contains these lines which refer to OPLSAA: - -import "oplsaa.lt" -Methane inherits OPLSAA { ... - --------- Instructions: --------- - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/methane/README_run.sh deleted file mode 100755 index 5f82866644..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/methane/README_setup.sh deleted file mode 100755 index 6aa6c06f4c..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. This -# is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, follow the instructions in -# this script: "optional_cleanup/README_remove_irrelevant_info.sh" diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/methane/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt deleted file mode 100644 index bb8f0469cf..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt +++ /dev/null @@ -1,32 +0,0 @@ -import "oplsaa.lt" - -# Atom type numbers are from the "oplsaa_subset.prm" -# file used to generate "oplsaa.lt". - -# atom 83 13 CT "Methane CH4" -# atom 85 46 HC "Alkane H-C" - -Methane inherits OPLSAA { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:C $mol:. @atom:83 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:. @atom:85 0.0 0.000000 0.000000 1.089000 - $atom:H2 $mol:. @atom:85 0.0 1.026719 0.000000 -0.363000 - $atom:H3 $mol:. @atom:85 0.0 -0.513360 -0.889165 -0.363000 - $atom:H4 $mol:. @atom:85 0.0 -0.513360 0.889165 -0.363000 - } - - # Charges will be assigned by OPLSAA, so we leave them 0.0 here. - # - # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. - # The "." simply means this molecule is not a part of a larger molecule.) - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - $bond:CH4 $atom:C $atom:H4 - } - -} # Methane diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT deleted file mode 100644 index d5e469af37..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT +++ /dev/null @@ -1,3 +0,0 @@ - -OPLSAA force-field conversion tools provided by Jason Lambert. - diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT deleted file mode 100644 index 3336341da8..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT +++ /dev/null @@ -1,108 +0,0 @@ -This directory contains instructions for creating a a moltemplate file -("oplsaa.lt") containing force-field definitions relevant to the "Methane" -molecule. (However, these instructions should work for other molecules too.) - ---- Instructions --- - -First, check and see if there is an "oplsaa_subset.prm" file present. -If not, then download this file: - -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This file is also available here: -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -and save this file as "oplsaa_subset.prm". Then you must EDIT THIS FILE -so that it only contains atom types you plan to have in your simulation -(see below for details). Then run the opls_moltemplate.py script this way: - - -oplsaa_moltemplate.py oplsaa_subset.prm - - -This will create a file named "oplsaa.lt" -Look over the newly created "oplsaa.lt" file. -Then move this file to wherever you plan to run moltemplate. For example: - -mv -f oplsaa.lt .. - ------ DETAILS: Editing the "oplsaa_subset.prm" file ------- - -Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm" -file (or "oplsaa_subset.prm file) and eliminate atom types which do not -correspond to any of the atoms in your simulation. This means you must -look for lines near the beginning of this file which begin with the word "atom" -and refer to atom types which appear in the simulation you plan to run. All -other lines (beginning with the word "atom") must be deleted or commented out. -(Leave the rest of the file alone.) - -For example: -If you were working with methane, you would delete every line -beginning with the word "atom", except for these two lines: - - -atom 83 13 CT "Methane CH4" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - - -Then you are ready to run oplsaa_moltemplate.py on this file. - -(Note: Atom type numbers, like "83", "85", "46", etc... may vary depending on - when you downloaded "oplsaa.prm".) - - ------ Using the "oplsaa.lt" file ----- - -Once you have created the "oplsaa.lt" file, you can create files (like -ethylene.lt) which define molecules that refer to these atom types. -Here is an excerpt from "methane.lt": - -import "oplsaa.lt" -Methane inherits OPLSAA { - write('Data Atoms') { - list of atoms goes here ... - } - write('Data Bond List') { - list of bonds goes here ... - } -} - -And then run moltemplate. - - ------------ CHARGE: ----------- - -By default, the OPLSAA force-field assigns atom charge according to atom type. -When you run moltemplate, it will create a file named "system.in.charges", -containing commands like: - -set type 2 charge -0.42 -set type 3 charge 0.21 - -(This assumes your main moltemplate file is named "system.lt". If it was -named something else, eg "polymer.lt", then the file created by moltemplate -will be named "polymer.in.charges".) - -Include these commands somewhere in your LAMMPS input script -(or use the LAMMPS "include" command to load the commands in system.in.charges) - -Note that the atom numbers (eg "2", "3") in this file will not match the -OPLS atom numbers. (Check the output_ttree/ttree_assignments.txt file, -created by moltemplate, to see a table of "@atom" type numbers translated -from OPLSAA into LAMMPS.) - ------------ CREDIT ----------- - -If you use these tools and you publish a paper using OPLSAA, please also cite -the TINKER program. (Because these examples use the "oplsaa.prm" file which -is distributed with TINKER.) I think these are the relevant citations: - -1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024. - -2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/ - -------------------------------- - -Andrew Jewett and Jason Lambert -May, 2014 - -Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm deleted file mode 100644 index 5f982059b3..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm +++ /dev/null @@ -1,115 +0,0 @@ -# This is a modified version of the file "oplsaa.prm" distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# In this version, all of the lines beginning with "atom" have been deleted -# except for the atom types we will be using in this simulation -# (I also deleted some other lines from that file data to reduce the file size, -# but doing that is not necessary.) -# -# If you use this file, please also cite the software this file comes from: -# -# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024 -# "An efficient newtonâ€like method for molecular mechanics energy -# minimization of large molecules." -# -# Ponder, J. W, (2004) -# "TINKER: Software tools for molecular design" -# http://dasher.wustl.edu/tinker/ - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -forcefield OPLS-AA - -vdwindex TYPE -vdwtype LENNARD-JONES -radiusrule GEOMETRIC -radiustype SIGMA -radiussize DIAMETER -epsilonrule GEOMETRIC -torsionunit 0.5 -imptorunit 0.5 -vdw-14-scale 2.0 -chg-14-scale 2.0 -electric 332.06 -dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -The parameters supplied with TINKER are from "OPLS All-Atom Parameters -for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -provided by W. L. Jorgensen, Yale University during June 2009. These -parameters are taken from those distributed with BOSS Version 4.8. - -Note that "atom type" numbers and not "atom class" numbers are used -to index van der Waals parameters, see the "vdwindex" keyword above - -The atom types with (UA) in the description are "united atom" values, -ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -attached atoms. All other parameters are "all-atom", OPLS-AA, including -explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - -# Note: -# In this example, I am only using OPLSAA to lookup force-field parameters -# for methane. (The water molecules in this example do not need OPLSAA.) -# So I deleted all of the lines beginning with "atom" except these two: - -atom 83 13 CT "Methane CH4" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 83 3.5000 0.0660 -vdw 85 2.5000 0.0300 - - - ################################## - ## ## - ## Bond Stretching Parameters ## - ## ## - ################################## - - -bond 13 46 340.00 1.0900 - - - ################################ - ## ## - ## Angle Bending Parameters ## - ## ## - ################################ - - -angle 46 13 46 33.00 107.80 - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 83 -0.2400 -charge 85 0.0600 diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/system.lt deleted file mode 100644 index 7c846cd937..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/system.lt +++ /dev/null @@ -1,15 +0,0 @@ -import "methane.lt" # <- defines the "Methane" molecule type (uses OPLSAA) - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 103.5 xlo xhi - 0.0 103.5 ylo yhi - 0.0 103.5 zlo zhi -} - -# Now add methane molecules: - -methanes = new Methane [10].move(0, 0, 10.35) - [10].move(0, 10.35, 0) - [10].move(10.35, 0, 0) - diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.npt deleted file mode 100644 index 208d4b681f..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.npt +++ /dev/null @@ -1,51 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# (The "fShakeSPCE" fix was defined in system.in.settings. -# It is incompatible with "minimize", so we disable it first.) -#unfix fShakeSPCE -thermo 500 -minimize 1.0e-4 1.0e-6 100000 400000 - -# Now read "system.in.settings" in order to enable fShakeSPCE again: -#include system.in.settings - -# Optional: write the coordinates after minimization -write_data system_after_min.data - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 - -run 500000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.nvt deleted file mode 100644 index a4f382118f..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.nvt +++ /dev/null @@ -1,42 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# (The "write_restart" and "reagd_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 50000 - -write_restart system_after_nvt.data diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README.TXT deleted file mode 100644 index 5ad3a04b50..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README.TXT +++ /dev/null @@ -1,30 +0,0 @@ -This example contains a mixture of water(SPCE) and methane. -The methane molecules use OPLSAA force-field, but the water molecules do not. - ----- Details ---- - -The methane molecules in this example use the OPLSAA force-field. -This means that the database of force-field parameters in "oplsaa.lt" -will be used to generate angles, dihedrals, and impropers. -The "moltemplate_files/methane.lt" file -contains these lines which refer to OPLSAA: - -import "oplsaa.lt" -Methane inherits OPLSAA { ... - -However the "SPCE" (water) molecules does NOT use a database to look up the -force-field parameters for this tiny molecule. -Instead, the "moltemplate_files/spce.lt" file declares all of the angle -interactions, atom properties and force-field parameters for water explicitly. -(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".) - --------- Instructions: --------- - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh deleted file mode 100755 index 5f82866644..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh deleted file mode 100755 index 6aa6c06f4c..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. This -# is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, follow the instructions in -# this script: "optional_cleanup/README_remove_irrelevant_info.sh" diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt deleted file mode 100644 index bb8f0469cf..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt +++ /dev/null @@ -1,32 +0,0 @@ -import "oplsaa.lt" - -# Atom type numbers are from the "oplsaa_subset.prm" -# file used to generate "oplsaa.lt". - -# atom 83 13 CT "Methane CH4" -# atom 85 46 HC "Alkane H-C" - -Methane inherits OPLSAA { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:C $mol:. @atom:83 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:. @atom:85 0.0 0.000000 0.000000 1.089000 - $atom:H2 $mol:. @atom:85 0.0 1.026719 0.000000 -0.363000 - $atom:H3 $mol:. @atom:85 0.0 -0.513360 -0.889165 -0.363000 - $atom:H4 $mol:. @atom:85 0.0 -0.513360 0.889165 -0.363000 - } - - # Charges will be assigned by OPLSAA, so we leave them 0.0 here. - # - # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. - # The "." simply means this molecule is not a part of a larger molecule.) - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - $bond:CH4 $atom:C $atom:H4 - } - -} # Methane diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT deleted file mode 100644 index d5e469af37..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT +++ /dev/null @@ -1,3 +0,0 @@ - -OPLSAA force-field conversion tools provided by Jason Lambert. - diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT deleted file mode 100644 index 0bc46d88c8..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT +++ /dev/null @@ -1,111 +0,0 @@ -This directory contains instructions for creating a a moltemplate file -("oplsaa.lt") containing force-field definitions relevant to the "Methane" -molecule. (However, these instructions should work for other molecules too.) -Note that the "SPCE" (water) molecules in this example, do NOT use the OPLSAA -database to look up the force-field parameters, so I did not include water -atom types in the "oplsaa_subset.prm". - ---- Instructions --- - -First, check and see if there is an "oplsaa_subset.prm" file present. -If not, then download this file: - -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This file is also available here: -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -and save this file as "oplsaa_subset.prm". Then you must EDIT THIS FILE -so that it only contains atom types you plan to have in your simulation -(see below for details). Then run the opls_moltemplate.py script this way: - - -oplsaa_moltemplate.py oplsaa_subset.prm - - -This will create a file named "oplsaa.lt" -Look over the newly created "oplsaa.lt" file. -Then move this file to wherever you plan to run moltemplate. For example: - -mv -f oplsaa.lt .. - ------ DETAILS: Editing the "oplsaa_subset.prm" file ------- - -Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm" -file (or "oplsaa_subset.prm file) and eliminate atom types which do not -correspond to any of the atoms in your simulation. This means you must -look for lines near the beginning of this file which begin with the word "atom" -and refer to atom types which appear in the simulation you plan to run. All -other lines (beginning with the word "atom") must be deleted or commented out. -(Leave the rest of the file alone.) - -For example: -If you were working with methane, you would delete every line -beginning with the word "atom", except for these two lines: - - -atom 83 13 CT "Methane CH4" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - - -Then you are ready to run oplsaa_moltemplate.py on this file. - -(Note: Atom type numbers, like "83", "85", "46", etc... may vary depending on - when you downloaded "oplsaa.prm".) - - ------ Using the "oplsaa.lt" file ----- - -Once you have created the "oplsaa.lt" file, you can create files (like -ethylene.lt) which define molecules that refer to these atom types. -Here is an excerpt from "methane.lt": - -import "oplsaa.lt" -Methane inherits OPLSAA { - write('Data Atoms') { - list of atoms goes here ... - } - write('Data Bond List') { - list of bonds goes here ... - } -} - -And then run moltemplate. - - ------------ CHARGE: ----------- - -By default, the OPLSAA force-field assigns atom charge according to atom type. -When you run moltemplate, it will create a file named "system.in.charges", -containing commands like: - -set type 2 charge -0.42 -set type 3 charge 0.21 - -(This assumes your main moltemplate file is named "system.lt". If it was -named something else, eg "polymer.lt", then the file created by moltemplate -will be named "polymer.in.charges".) - -Include these commands somewhere in your LAMMPS input script -(or use the LAMMPS "include" command to load the commands in system.in.charges) - -Note that the atom numbers (eg "2", "3") in this file will not match the -OPLS atom numbers. (Check the output_ttree/ttree_assignments.txt file, -created by moltemplate, to see a table of "@atom" type numbers translated -from OPLSAA into LAMMPS.) - ------------ CREDIT ----------- - -If you use these tools and you publish a paper using OPLSAA, please also cite -the TINKER program. (Because these examples use the "oplsaa.prm" file which -is distributed with TINKER.) I think these are the relevant citations: - -1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024. - -2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/ - -------------------------------- - -Andrew Jewett and Jason Lambert -May, 2014 - -Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm deleted file mode 100644 index fee34956bc..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm +++ /dev/null @@ -1,126 +0,0 @@ -# This is a modified version of the file "oplsaa.prm" distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# In this version, all of the lines beginning with "atom" have been deleted -# except for the atom types we will be using in this simulation. -# (I also deleted some other lines from that file data to reduce the file size, -# but doing that is not necessary.) -# -# If you use this file, please also cite the software this file comes from: -# -# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024 -# "An efficient newtonâ€like method for molecular mechanics energy -# minimization of large molecules." -# -# Ponder, J. W, (2004) -# "TINKER: Software tools for molecular design" -# http://dasher.wustl.edu/tinker/ - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -forcefield OPLS-AA - -vdwindex TYPE -vdwtype LENNARD-JONES -radiusrule GEOMETRIC -radiustype SIGMA -radiussize DIAMETER -epsilonrule GEOMETRIC -torsionunit 0.5 -imptorunit 0.5 -vdw-14-scale 2.0 -chg-14-scale 2.0 -electric 332.06 -dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -The parameters supplied with TINKER are from "OPLS All-Atom Parameters -for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -provided by W. L. Jorgensen, Yale University during June 2009. These -parameters are taken from those distributed with BOSS Version 4.8. - -Note that "atom type" numbers and not "atom class" numbers are used -to index van der Waals parameters, see the "vdwindex" keyword above - -The atom types with (UA) in the description are "united atom" values, -ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -attached atoms. All other parameters are "all-atom", OPLS-AA, including -explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - -# Note: -# In this example, I am only using OPLSAA to lookup force-field parameters -# for methane. (The water molecules in this example do not need OPLSAA.) -# So I deleted all of the lines beginning with "atom" except these two: - -atom 83 13 CT "Methane CH4" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - -# NOTE: You can use the OPLSAA force field to look up SPC water parameters as -# In that case, you could do this by uncommenting these next two lines: -# atom 76 42 OW "SPC Water O" 8 15.999 2 -# atom 77 43 HW "SPC Water H" 1 1.008 1 - - - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 83 3.5000 0.0660 -vdw 85 2.5000 0.0300 - - - ################################## - ## ## - ## Bond Stretching Parameters ## - ## ## - ################################## - - -bond 13 46 340.00 1.0900 -bond 42 43 600.00 1.0000 - - - ################################ - ## ## - ## Angle Bending Parameters ## - ## ## - ################################ - - -angle 46 13 46 33.00 107.80 -angle 43 42 43 75.00 109.47 - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 76 -0.8200 -charge 77 0.4100 -charge 83 -0.2400 -charge 85 0.0600 diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt deleted file mode 100644 index fdf6172a4b..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 0.0 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/cut/coul/long 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt deleted file mode 100644 index 3957d08eb7..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt +++ /dev/null @@ -1,26 +0,0 @@ -import "spce.lt" # <- defines the "SPCE" (water) molecule type. -import "methane.lt" # <- defines the "Methane" molecule type (uses OPLSAA) - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 41.50 xlo xhi - 0.0 41.50 ylo yhi - 0.0 41.50 zlo zhi -} - -# The next command generates a (rather dense) cubic lattice with -# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) - -waters = new SPCE [12].move(0.00, 0.00, 3.45) - [12].move(0.00, 3.45, 0.00) - [12].move(3.45, 0.00, 0.00) - -# Now add methane molecules: - -methanes = new Methane [4].move(0, 0, 10.35) - [4].move(0, 10.35, 0) - [4].move(10.35, 0, 0) - -# Move the methane molecules slightly to reduce overlap with the water -methanes[*][*][*].move(1.725, 1.725, 1.725) - diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt deleted file mode 100644 index df9c1f95f2..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt +++ /dev/null @@ -1,52 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# (The "fShakeSPCE" fix was defined in system.in.settings. -# It is incompatible with "minimize", so we disable it first.) -unfix fShakeSPCE -thermo 50 -minimize 1.0e-4 1.0e-6 100000 400000 - -# Now read "system.in.settings" in order to enable fShakeSPCE again: -include system.in.settings - -# Optional: write the coordinates after minimization -write_data system_after_min.data - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 2000000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt deleted file mode 100644 index 9652779bb0..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt +++ /dev/null @@ -1,42 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT deleted file mode 100644 index 292d9d0ec0..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT +++ /dev/null @@ -1,18 +0,0 @@ -The purpose of this example is to test the density of water -constructed using the OPLSAA force-field. (I think this is SPC water, not SPCE) - -I just wanted some kind of sanity check to make sure we are converting -the OPLSAA parameters into moltemplate/LAMMPS format correctly. - -The "TEST_density_estimate.txt" contains the results of that test. - --------- Instructions: --------- - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh deleted file mode 100755 index 71a18b0ab2..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh +++ /dev/null @@ -1,20 +0,0 @@ -# --- Running LAMMPS --- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # simulation at constant volume - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh deleted file mode 100755 index 6aa6c06f4c..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in OPLSAA which you are not using in this simulation. This -# is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, follow the instructions in -# this script: "optional_cleanup/README_remove_irrelevant_info.sh" diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt deleted file mode 100644 index 9dc50b389e..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt +++ /dev/null @@ -1,20 +0,0 @@ -This system contains 1728 water molecules -(This is SPC water I think.) - -Then I ran a short simulation for 170000 timesteps at 300Kelvin and 1 atm. -(that's when it crashed. I'll worry about why later...) - -Anyway, the average volume was 52149.8 (in Angstroms^3) -(for the last 80000 timesteps, after it had equilibrated) - -Given that the mass of water is 18.0154 grams per mole, I'm getting -this value for the density: - -density = (1728*18.0154/6.02214129e23) / (52149.8*1e-30*1e6) - = 0.991 (in grams per mL) - -I'm only looking for gross errors in the OPLSAA force-field. -So I'm satisfied with a 1% error. -But I realize this is not a particularly rigorous test. - -Andrew 2014-5-21 diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT deleted file mode 100644 index d5e469af37..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT +++ /dev/null @@ -1,3 +0,0 @@ - -OPLSAA force-field conversion tools provided by Jason Lambert. - diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT deleted file mode 100644 index 8ae373d713..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT +++ /dev/null @@ -1,115 +0,0 @@ -This directory contains instructions for creating a a moltemplate file -("oplsaa.lt") containing force-field definitions relevant to the "Methane" -molecule. (However, these instructions should work for other molecules too.) -Note that the "SPCE" (water) molecules in this example, do NOT use the OPLSAA -database to look up the force-field parameters, so I did not include water -atom types in the "oplsaa_subset.prm". - ---- Instructions --- - -First, check and see if there is an "oplsaa_subset.prm" file present. -If not, then download this file: - -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This file is also available here: -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -and save this file as "oplsaa_subset.prm". Then you must EDIT THIS FILE -so that it only contains atom types you plan to have in your simulation -(see below for details). Then run the opls_moltemplate.py script this way: - - -oplsaa_moltemplate.py oplsaa_subset.prm - - -This will create a file named "oplsaa.lt" -Look over the newly created "oplsaa.lt" file. -Then move this file to wherever you plan to run moltemplate. For example: - -mv -f oplsaa.lt .. - ------ DETAILS: Editing the "oplsaa_subset.prm" file ------- - -Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm" -file (or "oplsaa_subset.prm file) and eliminate atom types which do not -correspond to any of the atoms in your simulation. This means you must -look for lines near the beginning of this file which begin with the word "atom" -and refer to atom types which appear in the simulation you plan to run. All -other lines (beginning with the word "atom") must be deleted or commented out. -(Leave the rest of the file alone.) - -For example: -If you were working with methane and SPC water, you would delete every line -beginning with the word "atom", except for these two lines: - - -atom 76 42 OW "SPC Water O" 8 15.999 2 -atom 77 43 HW "SPC Water H" 1 1.008 1 -atom 83 13 CT "Methane CH4" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - - -Then you are ready to run oplsaa_moltemplate.py on this file. - -(Note: Atom type numbers, like "83", "85", "46", etc... may vary depending on - when you downloaded "oplsaa.prm".) - - ------ Using the "oplsaa.lt" file ----- - -Once you have created the "oplsaa.lt" file, you can create files (like -ethylene.lt) which define molecules that refer to these atom types. -Here is an excerpt from "methane.lt": - -import "oplsaa.lt" -Methane inherits OPLSAA { - write('Data Atoms') { - list of atoms goes here ... - } - write('Data Bond List') { - list of bonds goes here ... - } -} - -And then run moltemplate. - - ------------ CHARGE: ----------- - -By default, the OPLSAA force-field assigns atom charge according to atom type. -When you run moltemplate, it will create a file named "system.in.charges", -containing commands like: - -set type 1 charge -0.82 -set type 2 charge 0.41 -set type 3 charge -0.42 -set type 4 charge 0.21 - -(This assumes your main moltemplate file is named "system.lt". If it was -named something else, eg "polymer.lt", then the file created by moltemplate -will be named "polymer.in.charges".) - -Include these commands somewhere in your LAMMPS input script -(or use the LAMMPS "include" command to load the commands in system.in.charges) - -Note that the atom numbers (eg "2", "3") in this file will not match the -OPLS atom numbers. (Check the output_ttree/ttree_assignments.txt file, -created by moltemplate, to see a table of "@atom" type numbers translated -from OPLSAA into LAMMPS.) - ------------ CREDIT ----------- - -If you use these tools and you publish a paper using OPLSAA, please also cite -the TINKER program. (Because these examples use the "oplsaa.prm" file which -is distributed with TINKER.) I think these are the relevant citations: - -1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024. - -2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/ - -------------------------------- - -Andrew Jewett and Jason Lambert -May, 2014 - -Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm deleted file mode 100644 index 60bf1d855e..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm +++ /dev/null @@ -1,112 +0,0 @@ -# This is a modified version of the file "oplsaa.prm" distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# In this version, all of the lines beginning with "atom" have been deleted -# except for the atom types we will be using in this simulation. -# (That's all you need to do, but in this version, I also deleted -# everything else we don't need to reduce the file size.) -# -# If you use this file, please also cite the software this file comes from: -# -# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024 -# "An efficient newtonâ€like method for molecular mechanics energy -# minimization of large molecules." -# -# Ponder, J. W, (2004) -# "TINKER: Software tools for molecular design" -# http://dasher.wustl.edu/tinker/ - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -forcefield OPLS-AA - -vdwindex TYPE -vdwtype LENNARD-JONES -radiusrule GEOMETRIC -radiustype SIGMA -radiussize DIAMETER -epsilonrule GEOMETRIC -torsionunit 0.5 -imptorunit 0.5 -vdw-14-scale 2.0 -chg-14-scale 2.0 -electric 332.06 -dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -The parameters supplied with TINKER are from "OPLS All-Atom Parameters -for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -provided by W. L. Jorgensen, Yale University during June 2009. These -parameters are taken from those distributed with BOSS Version 4.8. - -Note that "atom type" numbers and not "atom class" numbers are used -to index van der Waals parameters, see the "vdwindex" keyword above - -The atom types with (UA) in the description are "united atom" values, -ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -attached atoms. All other parameters are "all-atom", OPLS-AA, including -explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - - -atom 76 42 OW "SPC Water O" 8 15.999 2 -atom 77 43 HW "SPC Water H" 1 1.008 1 - - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 76 3.16557 0.1554 -vdw 77 0.0000 0.0000 - - - ################################## - ## ## - ## Bond Stretching Parameters ## - ## ## - ################################## - - -bond 42 43 600.00 1.0000 - - - ################################ - ## ## - ## Angle Bending Parameters ## - ## ## - ################################ - - -angle 43 42 43 75.00 109.47 - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 76 -0.8200 -charge 77 0.4100 diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt deleted file mode 100644 index e7f3d6d843..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt +++ /dev/null @@ -1,86 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - - -import "oplsaa.lt" - -SPC inherits OPLSAA { - - # Atom types from "oplsaa_lt_generator/oplsaa_subset.prm" - # @atom:76 <--> OW "SPC Water O" - # @atom:77 <--> HW "SPC Water H" - - write("Data Atoms") { - $atom:O $mol:. @atom:76 -0.8200 0.0000000 0.0000 0.000000 - $atom:H1 $mol:. @atom:77 0.4100 0.8164904 0.0000 0.577359 - $atom:H2 $mol:. @atom:77 0.4100 -0.8164904 0.0000 0.577359 - } - - write("Data Bond List") { - $bond:OH1 $atom:O $atom:H1 - $bond:OH2 $atom:O $atom:H2 - } - -} # end of definition of "SPC" water molecule type - - - - - - - - - - - -###################### old version (SPCE) ###################### -# -#SPCE { -# -# write("Data Atoms") { -# $atom:O $mol:. @atom:O -0.8476 0.0000000 0.0000 0.000000 -# $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.0000 0.577359 -# $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.0000 0.577359 -# } -# -# write_once("Data Masses") { -# @atom:O 15.9994 -# @atom:H 1.008 -# } -# -# write("Data Bonds") { -# $bond:OH1 @bond:OH $atom:O $atom:H1 -# $bond:OH2 @bond:OH $atom:O $atom:H2 -# } -# -# write("Data Angles") { -# $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 -# } -# -# write_once("In Settings") { -# bond_coeff @bond:OH harmonic 1000.0 1.0 -# angle_coeff @angle:HOH harmonic 1000.0 109.47 -# pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 -# pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 2.058 -# group spce type @atom:O @atom:H -# fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH -# # (Remember to "unfix" fShakeSPCE during minimization.) -# } -# -# write_once("In Init") { -# # -- Default styles (for solo "SPCE" water) -- -# units real -# atom_style full -# # (Hybrid force fields were not necessary but are used for portability.) -# pair_style hybrid lj/cut/coul/long 10.0 -# bond_style hybrid harmonic -# angle_style hybrid harmonic -# kspace_style pppm 0.0001 -# pair_modify shift yes -# } -# -#} SPCE -################################################################### diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt deleted file mode 100644 index 5dd56c116f..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt +++ /dev/null @@ -1,16 +0,0 @@ -import "spc.lt" # <- defines the "SPC" (water) molecule type (uses OPLSAA) - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 41.40 xlo xhi - 0.0 41.40 ylo yhi - 0.0 41.40 zlo zhi -} - -# The next command generates a (rather dense) cubic lattice with -# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) - -waters = new SPC [12].move(0.00, 0.00, 3.45) - [12].move(0.00, 3.45, 0.00) - [12].move(3.45, 0.00, 0.00) - diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt deleted file mode 100644 index 642880af2d..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt +++ /dev/null @@ -1,52 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# (The "fShakeSPCE" fix was defined in system.in.settings. -# It is incompatible with "minimize", so we disable it first.) -#unfix fShakeSPCE -thermo 50 -minimize 1.0e-4 1.0e-6 100000 400000 - -# Now read "system.in.settings" in order to enable fShakeSPCE again: -#include system.in.settings - -# Optional: write the coordinates after minimization -write_data system_after_min.data - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 2000000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt deleted file mode 100644 index 9652779bb0..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt +++ /dev/null @@ -1,42 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data "system_after_npt.data" - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README.TXT b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README.TXT deleted file mode 100644 index 036c6e7569..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README.TXT +++ /dev/null @@ -1,21 +0,0 @@ -This example was contributed by Yue Chun Chiu (Chinese University of Hong Kong) -(Thanks!) - -This is a simulation of propane using the OPLSUA force-field. -(It uses the OPLSUA force field even though the file names begin with "oplsaa") - -IMPORTANT: This is NOT an all-atom simulation. - OPLSUA is a united-atom force-field. - Hydrogen atoms are not represented explicitly. - The force-field has been adjusted accordingly. - --------- Instructions: --------- - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_run.sh b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_run.sh deleted file mode 100755 index 5f82866644..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_run.sh +++ /dev/null @@ -1,34 +0,0 @@ -# --- Running LAMMPS --- -# -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_setup.sh deleted file mode 100755 index 412634dfe2..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_setup.sh +++ /dev/null @@ -1,33 +0,0 @@ -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - ######################### WEIRD LAMMPS QUIRK:############################### - # The default pair_style used with the OPLSAA forcefield requires that SOME - # atoms have non-zero charge. Unfortunately, in this example none of them do. - # (This does not happen very often.) - # Since you don't need long-range coulombics in this example, LAMMPS will - # print out an error message and tell you to use a more efficient pair_style. - # To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the - # shell: - - echo "pair_style hybrid lj/cut 10.0" >> system.in.init - sed -i 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings - sed -i 's/kspace_style/#kspace_style/g' system.in.init - - # This will override the pair_style and pair_coeff commands in the - # system.in.init and system.in.settings files (created by moltemplate): - - # Moltemplate generates various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt deleted file mode 100644 index d82d8cfd9b..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt +++ /dev/null @@ -1,31 +0,0 @@ -import "oplsaa.lt" - - -Propane inherits OPLSAA { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:CH3a $mol:. @atom:10 0.0 -0.748 -0.015 0.024 - $atom:CH2 $mol:. @atom:13 0.0 0.558 0.420 -0.278 - $atom:CH3b $mol:. @atom:10 0.0 0.716 1.404 0.137 - } - - write('Data Bond List') { - $bond:CC1 $atom:CH3a $atom:CH2 - $bond:CC2 $atom:CH2 $atom:CH3b - } - - # These atom types are defined in the "oplsaa.lt" file - # (usually located in the "src/moltemplate_force_fields/" subdirectory) - # @atom:10 "N-Alkane CH3- (UA)" - # @atom:13 "Alkanes -CH2- (UA)" - # - # NOTE: UA means united atom (no explicit hydrogens). - # The first 56 atoms in the "oplsaa.lt" file are united atoms - # - # NOTE: Charges will be assigned by OPLSAA, so we leave them 0.0 here. - # - # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. - # The "." simply means this molecule is not a part of a larger molecule.) - -} diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt deleted file mode 100644 index 6f266aac3d..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt +++ /dev/null @@ -1,37 +0,0 @@ -import "propane.lt" - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 36.0 xlo xhi - 0.0 36.0 ylo yhi - 0.0 36.0 zlo zhi -} - -# Now add methane molecules: - -propanes = new Propane [6].move(0, 0, 6) - [6].move(0, 6, 0) - [6].move(6, 0, 0) - -propanes[*][*][*].move(2.0, 2.0, 2.0) - - - - - - - -######################### WEIRD LAMMPS QUIRK:############################### -# The default pair_style used with the OPLSAA forcefield requires that SOME -# atoms have non-zero charge. Unfortunately, in this example none of them do. -# (This does not happen very often.) -# Since you don't need long-range coulombics in this example, LAMMPS will -# terminate with an error message and ask you to use a more efficient pair_style -# To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the shell -# -# echo "pair_style hybrid lj/cut 10.0" >> system.in.init -# sed -i 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings -# sed -i 's/kspace_style/#kspace_style/g' system.in.init -# -# This will override the pair_style and pair_coeff commands in the -# system.in.init and system.in.settings files (created by moltemplate): diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.npt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.npt deleted file mode 100644 index c1115f67bb..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.npt +++ /dev/null @@ -1,43 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -thermo 500 -thermo_style custom step temp etotal press vol -minimize 6.0e-5 1.0e-6 500 400000 - -write_data system_after_min.data - -# -- simulation protocol -- - -reset_timestep 0 -timestep 1.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz element -velocity all create 200.0 4928459 rot yes mom yes dist gaussian -fix fxnpt all npt temp 200.0 200.0 100.0 iso 1.0 1.0 1000.0 -neigh_modify delay 5 every 1 check yes - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.nvt deleted file mode 100644 index 115bfe527f..0000000000 --- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.nvt +++ /dev/null @@ -1,39 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, -# or run the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -#read_data "system.data" -read_data "system_after_npt.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - - -# -- simulation protocol -- - -reset_timestep 0 -timestep 2.0 -thermo 500 -thermo_style custom step temp etotal press -dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz element type -dump_modify 1 element "C" "C" -velocity all create 200.0 4928459 rot yes mom yes dist gaussian -fix fxnvt all nvt temp 200.0 200.0 100.0 -neigh_modify delay 5 every 1 check yes - -run 1000000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README.TXT b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README.TXT deleted file mode 100644 index 115c1fab35..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README.TXT +++ /dev/null @@ -1,54 +0,0 @@ -NOTE: This example requires the "Al99.eam.alloy" file. - (It was not included in this directory because if its large size.) - As of 2012-11, I was able to obtain it here: - http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - Copy it to the directory containing this README file. ------------------------------------------------------------------------- -This example shows an alternative way to setup the -aluminum crystal loading simulation described here: -http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression -by Mark Tschopp and Nathan R. Rhodes -For additional backgroumd information, please consult that web page. - -In this example, I use moltemplate to build a "DATA" file for this system. -(I can't think of a compelling reason to do this for simple simulations like -this. But this approach might be useful if you want to artificially create -unusual structures out of aluminum crystals, or mix them with other molecules. -I created this example in response to a user request.) - - - --- To build the system --- - -Carry out the instructions in README_setup.sh, -to generate the LAMMPS DATA file and input scripts you need: -system.data, system.in.init, system.in.settings. -(The run.in script contains references to these files.) - - - --- To run LAMMPS, try a command like: --- - -lmp_mpi -i run.in - - or (if you have mpi installed) - -mpirun -np 4 lmp_mpi -i run.in - -This will create an ordinary LAMMPS dump file you can visualize with VMD -traj.lammpstrj (See README_visualize.txt) - -It will also create a number of other files, such as: -dump.comp_0.cfg -dump.comp_500.cfg -dump.comp_20000.cfg -Al_comp_100.def1.txt - -The dump.comp_*.cfg files can be visualized using -AtomEye if you have AtomEye and ImageJ installed. -The procedure for doing this is explained in the original tutorial at: -http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression - -The "Al_comp_100.def1.txt" file is a four-column text file containing: -column 1: v_strain = (lx - v_L0)/v_L0 -column 2: -pxx/10000 (diagonal components of the stress tensor) -column 3: -pyy/10000 -column 4: -pzz/10000 diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh deleted file mode 100755 index 22eb8c4357..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh +++ /dev/null @@ -1,29 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # We will also need the "Al99.eam.alloy" file: - #cp -f Al99.eam.alloy ../ - # This file was (can be) downloaded from: - # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then 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zY;P$k&>@M%!iybLWI#6tMo7(HasQR3W4zT&t0zgZ8-?z=uuB@o$Fy2?${nA!rq4US zKa2CxgvtcQ3#X>|%Jr7&?>Ks2FeCTyGW+_F-euQvdZkRVr_BW)xtIaJi*TpO>mCc) z)KqT&gytL9Wu+!~7zxaH5#F;a=*pvM8@6h!zv6iC*i%vt(Ztqf5)TY0EI@cA9>s3r#nQMq#r4E4+b zE3Z#Jv3lJ?O)syheOl);kN0Y4T)nz?<)hMf(M8{%Ze*Tje=S{ zKh7WQ;k&JtskapoJhsLiPV|0sylWe>?yH diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh deleted file mode 100755 index 64f350f641..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/README.sh +++ /dev/null @@ -1,22 +0,0 @@ -# This example shows an alternative way to setup the -# aluminum crystal loading simulation described here: -# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression -# by Mark Tschopp and Nathan R. Rhodes -# For additional backgroumd information, please consult that web page. -# -# In this example, I use moltemplate to build a "DATA" file for this system. -# (I can't think of a compelling reason to do this for simple simulations like -# this. But this approach might be useful if you want to artificially create -# unusual structures out of aluminum crystals, or mix them with other molecules. -# I created this example in response to a user request.) -# -# Use these commands to generate the LAMMPS input script and data file: - -moltemplate.sh system.lt - -# This will generate system.data, system.in.init, system.in.settings. -# In addition to will need to download "Al99.eam.alloy" file. -# (It was not included in this directory because if its large size.) -# As of 2012-11, I was able to obtain it here: -# http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt deleted file mode 100644 index 3054a45e01..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/al_cell.lt +++ /dev/null @@ -1,64 +0,0 @@ -# "AlCell" defines the 4-atom FCC unit cell -# of Aluminum (with a 4.05 angstrom spacing) - -AlCell { - - # AtomID MolID(IGNORE!) AtomType Charge X Y Z - - write("Data Atoms") { - $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 - $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 - $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 - $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 - } - - write_once("In Init") { - units metal - atom_style full # <- Requires each atom has a MolID and Charge. - # This is not necessary. (Why use "full"? - # The "full" atom style is useful if you want to - # mix the aluminum with other molecules later. - # Otherwise, just use "atom_style atomic", and - # and remove the 2nd and 4th columns above.) - pair_style eam/alloy - } - - write_once("In Settings") { - pair_coeff * * Al99.eam.alloy Al - } - - write_once("Data Masses") { - @atom:Al 27.0 - } - -} # AlCell - - - - - -# Here is an alternate way to define AlCell -# using "scale(4.05)" to select the lattice spacing: -# -#FccCell { -# write("Data Atoms") { -# $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 -# $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 -# $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 -# $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 -# } -# write_once("Data Masses") { -# @atom:Al 27.0 -# } -# write_once("In Init") { -# units metal -# atom_style full -# pair_style eam/alloy -# } -# write_once("In Settings") { -# pair_coeff * * Al99.eam.alloy Al -# } -#} -# -#AlCell = FccCell.scale(4.05) -# diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt deleted file mode 100644 index f813c6f662..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files/system.lt +++ /dev/null @@ -1,35 +0,0 @@ - -import "al_cell.lt" # <- this defines the unit cell for aluminum - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 40.50 xlo xhi - 0.0 40.50 ylo yhi - 0.0 40.50 zlo zhi -} - -# The next command generates an array of 10x10x10 AlCell unit cells with -# spacing 4.05 Angstroms. - -unitcells = new AlCell [10].move(0.00, 0.00, 4.05) - [10].move(0.00, 4.05, 0.00) - [10].move(4.05, 0.00, 0.00) - - - - - - - - - - - - -################################################################ -# The next command is not necessary: -# - create_var { $mol } # <-This forces all of the Al atoms in the crystal -# # to share the same molecule ID number. -# # Molecule ID numbers are not necessary. Ignore this. -# diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/run.in b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/run.in deleted file mode 100644 index 677cc60cab..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/run.in +++ /dev/null @@ -1,76 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- -# -# The run-settings below were stolen from: -# -# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression - - -compute csym all centro/atom fcc -compute peratom all pe/atom - -# EQUILIBRATION -reset_timestep 0 -timestep 0.001 -velocity all create 300 12345 mom yes rot no -fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 - -# Set thermo output -thermo 1000 -thermo_style custom step lx ly lz press pxx pyy pzz pe temp - -# Run for at least 10 picosecond (assuming 1 fs timestep) -run 20000 -unfix 1 - -# Store final cell length for strain calculations -variable tmp equal "lx" -variable L0 equal ${tmp} -print "Initial Length, L0: ${L0}" - -###################################### -# DEFORMATION -reset_timestep 0 - -fix 1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1 -variable srate equal 1.0e10 -variable srate1 equal "-v_srate / 1.0e12" -fix 2 all deform 1 x erate ${srate1} units box remap x - -# Output strain and stress info to file -# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] -# p2, p3, p4 are in GPa -variable strain equal "(lx - v_L0)/v_L0" -variable p1 equal "v_strain" -variable p2 equal "-pxx/10000" -variable p3 equal "-pyy/10000" -variable p4 equal "-pzz/10000" -fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Al_comp_100.def1.txt screen no - -# Use cfg for AtomEye -dump dAtomEye all cfg 250 dump.comp_*.cfg id type xs ys zs c_csym c_peratom fx fy fz -dump_modify dAtomEye element Al - -# For users without AtomEye (like me), I decided to create a regular dump file: -dump dCoords all custom 250 traj.lammpstrj id type x y z ix iy iz - -# Display thermo -thermo 1000 -thermo_style custom step v_strain temp v_p2 v_p3 v_p4 ke pe press - -run 20000 - -###################################### -# SIMULATION DONE -print "All done" diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_run.sh b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_run.sh deleted file mode 100755 index 4a1e130642..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure - -# to be followed by - -lmp_mpi -i run.in.nvt # simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -# or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_setup.sh b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_setup.sh deleted file mode 100755 index 3a08212692..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_visualize.txt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_visualize.txt deleted file mode 100644 index 73358e55dc..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 500 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg deleted file mode 100644 index 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were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 1000.0 1.0 - angle_coeff @angle:HOH harmonic 1000.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 - group spce type @atom:O @atom:H - fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fSHAKE during minimization.) - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt deleted file mode 100644 index fb431cedee..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect16.lt +++ /dev/null @@ -1,81 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 16 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 9.043 7.832 7.361 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect16 { - - # Create a 3-dimensional array of 16 water molecules - - wat = new SPCE[4][2][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 3.545 1.970 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.371 1.711 - $atom:wat[2][0][0]/O $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 - $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 - $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 2.611 3.291 - $atom:wat[3][0][0]/O $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 - $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 - $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 1.305 0.390 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 5.221 0.390 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 - $atom:wat[2][1][0]/O $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 - $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 - $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 4.287 1.711 - $atom:wat[3][1][0]/O $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 - $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 - $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 2.611 4.070 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.972 - $atom:wat[2][0][1]/O $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 - $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 - $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 3.545 5.391 - $atom:wat[3][0][1]/O $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 - $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 - $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 0.371 5.651 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 4.287 5.651 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 - $atom:wat[2][1][1]/O $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 - $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 - $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 5.221 6.972 - $atom:wat[3][1][1]/O $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 - $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 - $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 - } -} # SpceIceRect16 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt deleted file mode 100644 index 7ddcb0adfe..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect32.lt +++ /dev/null @@ -1,129 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 32 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 9.043 15.663 7.361 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect32 { - - # Create a 3-dimensional array of 32 water molecules - - wat = new SPCE[4][4][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.291 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 1.305 0.390 - $atom:wat[2][0][0]/O $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 - $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 - $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 3.545 1.970 - $atom:wat[3][0][0]/O $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 - $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 - $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 0.371 1.711 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.287 1.711 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 - $atom:wat[2][1][0]/O $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 - $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 - $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 5.221 0.390 - $atom:wat[3][1][0]/O $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 - $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 - $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 - $atom:wat[0][2][0]/O $mol:wat[0][2][0] @atom:SPCE/O -0.8476 1.131 10.443 2.300 - $atom:wat[0][2][0]/H1 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 0.322 9.976 1.970 - $atom:wat[0][2][0]/H2 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 1.131 11.377 1.970 - $atom:wat[1][2][0]/O $mol:wat[1][2][0] @atom:SPCE/O -0.8476 3.391 9.137 1.381 - $atom:wat[1][2][0]/H1 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 2.582 9.604 1.711 - $atom:wat[1][2][0]/H2 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 3.391 8.203 1.711 - $atom:wat[2][2][0]/O $mol:wat[2][2][0] @atom:SPCE/O -0.8476 5.652 10.443 2.300 - $atom:wat[2][2][0]/H1 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 4.843 9.976 1.970 - $atom:wat[2][2][0]/H2 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 5.652 10.443 3.291 - $atom:wat[3][2][0]/O $mol:wat[3][2][0] @atom:SPCE/O -0.8476 7.912 9.137 1.381 - $atom:wat[3][2][0]/H1 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.103 9.604 1.711 - $atom:wat[3][2][0]/H2 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.912 9.137 0.390 - $atom:wat[0][3][0]/O $mol:wat[0][3][0] @atom:SPCE/O -0.8476 1.131 13.053 1.381 - $atom:wat[0][3][0]/H1 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.940 13.520 1.711 - $atom:wat[0][3][0]/H2 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.131 13.053 0.390 - $atom:wat[1][3][0]/O $mol:wat[1][3][0] @atom:SPCE/O -0.8476 3.391 14.358 2.300 - $atom:wat[1][3][0]/H1 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 4.200 13.891 1.970 - $atom:wat[1][3][0]/H2 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 3.391 15.292 1.970 - $atom:wat[2][3][0]/O $mol:wat[2][3][0] @atom:SPCE/O -0.8476 5.652 13.053 1.381 - $atom:wat[2][3][0]/H1 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 6.461 13.520 1.711 - $atom:wat[2][3][0]/H2 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 5.652 12.119 1.711 - $atom:wat[3][3][0]/O $mol:wat[3][3][0] @atom:SPCE/O -0.8476 7.912 14.358 2.300 - $atom:wat[3][3][0]/H1 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 8.721 13.891 1.970 - $atom:wat[3][3][0]/H2 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 7.912 14.358 3.291 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.545 5.391 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 0.371 5.651 - $atom:wat[2][0][1]/O $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 - $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 - $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 2.611 4.070 - $atom:wat[3][0][1]/O $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 - $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 - $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 1.305 6.972 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.972 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 - $atom:wat[2][1][1]/O $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 - $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 - $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 4.287 5.651 - $atom:wat[3][1][1]/O $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 - $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 - $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 - $atom:wat[0][2][1]/O $mol:wat[0][2][1] @atom:SPCE/O -0.8476 1.131 10.443 5.061 - $atom:wat[0][2][1]/H1 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.940 9.976 5.391 - $atom:wat[0][2][1]/H2 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.131 10.443 4.070 - $atom:wat[1][2][1]/O $mol:wat[1][2][1] @atom:SPCE/O -0.8476 3.391 9.137 5.981 - $atom:wat[1][2][1]/H1 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 4.200 9.604 5.651 - $atom:wat[1][2][1]/H2 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 3.391 9.137 6.972 - $atom:wat[2][2][1]/O $mol:wat[2][2][1] @atom:SPCE/O -0.8476 5.652 10.443 5.061 - $atom:wat[2][2][1]/H1 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 6.461 9.976 5.391 - $atom:wat[2][2][1]/H2 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 5.652 11.377 5.391 - $atom:wat[3][2][1]/O $mol:wat[3][2][1] @atom:SPCE/O -0.8476 7.912 9.137 5.981 - $atom:wat[3][2][1]/H1 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 8.721 9.604 5.651 - $atom:wat[3][2][1]/H2 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 7.912 8.203 5.651 - $atom:wat[0][3][1]/O $mol:wat[0][3][1] @atom:SPCE/O -0.8476 1.131 13.053 5.981 - $atom:wat[0][3][1]/H1 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 0.322 13.520 5.651 - $atom:wat[0][3][1]/H2 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 1.131 12.119 5.651 - $atom:wat[1][3][1]/O $mol:wat[1][3][1] @atom:SPCE/O -0.8476 3.391 14.358 5.061 - $atom:wat[1][3][1]/H1 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 2.582 13.891 5.391 - $atom:wat[1][3][1]/H2 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 3.391 14.358 4.070 - $atom:wat[2][3][1]/O $mol:wat[2][3][1] @atom:SPCE/O -0.8476 5.652 13.053 5.981 - $atom:wat[2][3][1]/H1 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 4.843 13.520 5.651 - $atom:wat[2][3][1]/H2 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 5.652 13.053 6.972 - $atom:wat[3][3][1]/O $mol:wat[3][3][1] @atom:SPCE/O -0.8476 7.912 14.358 5.061 - $atom:wat[3][3][1]/H1 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.103 13.891 5.391 - $atom:wat[3][3][1]/H2 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.912 15.292 5.391 - } -} # SpceIceRect32 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt deleted file mode 100644 index 2d716540a8..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce_ice_rect8.lt +++ /dev/null @@ -1,57 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 8 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 4.521 7.832 7.362 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect8 { - - # Create a 3-dimensional array of 8 water molecules - - wat = new SPCE[2][2][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.289 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.320 2.143 1.971 - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.370 1.710 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.710 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.286 1.710 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 0.320 5.688 1.710 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.289 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 2.582 6.058 1.971 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.143 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.546 5.391 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.970 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.652 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.970 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.940 5.688 5.652 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 4.200 6.058 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.462 5.391 - } -} # SpceIceRect8 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt deleted file mode 100644 index b4f22f9dcf..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/moltemplate_files/system.lt +++ /dev/null @@ -1,11 +0,0 @@ -import "spce_ice_rect8.lt" - -cells = new SpceIceRect8 [3].move(4.521, 0.0, 0.0) - [2].move( 0.0, 7.832, 0.0) - [2].move( 0.0, 0.0, 7.362) - -write_once("Data Boundary") { - 0 13.563 xlo xhi - 0 15.664 ylo yhi - 0 14.724 zlo zhi -} diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/run.in.npt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/run.in.npt deleted file mode 100644 index c10893b411..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/run.in.npt +++ /dev/null @@ -1,48 +0,0 @@ -# You can run LAMMPS this way -# lmp_linux -i run.in.npt -# (Assuming your LAMMPS binary is named "lmp_linux") -# -# PREREQUISITES: -# You will need these files (created by moltemplate.sh): -# system.data, system.in.init, system.in.settings -# (See README_setup.sh for details) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fSHAKE was defined in system.in.settings. It is incompatible with "minimize". -unfix fSHAKE -minimize 1.0e-5 1.0e-7 100000 400000 -# Now read "system.in.settings" in order to redefine fSHAKE again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 2.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 400.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 - -thermo 100 - -#restart 10000 restart_npt - -run 20000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/run.in.nvt b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/run.in.nvt deleted file mode 100644 index 1815e1da70..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# You can run LAMMPS this way -# lmp_linux -i run.in.nvt -# (Assuming your LAMMPS binary is named "lmp_linux") -# -# PREREQUISITES: -# You will need these files (created by moltemplate.sh): -# system.in.init, system.in.settings (See README_setup.sh) -# You will also need this file: system_after_npt.data -# This file is created by running LAMMPS on the run.in.npt file. -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates after pressure equilibration -read_data system_after_npt.data - -# (Or, if you prefer, you can read the original coordinates using -# read_data system.data) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 2.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 - - -thermo 500 - - -#restart 10000 restart_nvt - - -run 50000 - -write_data system_after_nvt.data - - diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README.TXT b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README.TXT deleted file mode 100644 index 83b4ad80bf..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README.TXT +++ /dev/null @@ -1,51 +0,0 @@ -This is a small version of a carbon-nanotube, water capillary system. -It was inspired by this paper: - - Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) - --------- Requirements: ------- -To run this system at constant pressure, it might help to compile LAMMPS -with the optional RIGID package, and use "fix rigid" on the carbon. -(The use of fix rigid is controversial.) Running at NVT does not require this. ------------------------------- - -Note: To investigate the behavior from that paper, it might be a good - idea to increase the size of the water reservoir, the spacing between - the walls, and the size of the system in the X and Y directions. - -Note: Explicit carbon-carbon bonds: - In the graphene and nanotube structures, I did not try to connect the - carbon atoms together with bonds. Instead we will hold these structures - rigid by not integrating their equations of motion. - (If you want to simulate movement of the carbon atoms at high - temperatures or tension, LAMMPS has 3-body/many-body LAMMPS force-fields - available for simulating the behaviour of carbon in graphite. I know - that you don't need to specify bonds to use these force fields. I do - not know know if these force fields work for nanotubes or graphene.) - -Note: Other modeling tools: - If you need explicit bonds between carbon atoms, then you must add them - yourself or use a different tool. Currently (2012-10-20), moltemplate does - not generate bonds automatically. The "Nanotube Builder" and "topotools" - plugins for for VMD can generate a nanotube with bonds in LAMMPS data - format. You can then convert this data file to .LT format using the - ltemplify.py utility and then import it into another .LT file and play - with it later. (In the "cnad-cnt" example, the carbon nanotube was built - using "Nanotube Builder" and topotools, and processed with ltemplify.py) - - -# WARNING: THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION. -# A real junction would be curved and deformed near the boundary, -# (not 90 degrees) and it would not be built entirely from hexagons. -# (This is not a problem in this example because the carbon atoms -# are immobilized.) If you want to simulate the behavior of -# real graphene or nanotube junctions, you must be more careful. -# To solve this problem: -# Moltemplate allows you to move, customize or delete individual -# atoms near the boundary. You can move atoms by overwriting their -# coordinates using additional write("Data Atoms") statements (after -# the walls and tube are created). You can also change their charge. -# Alternately, you could start with the structure provided here, and -# relax/minimize the coordinates of the carbon atoms using LAMMPS -# before using it in other simulations. -# Or you could do both (customization & minimization). diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_realistic_junctions.txt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_realistic_junctions.txt deleted file mode 100644 index 432a7b7ad1..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_realistic_junctions.txt +++ /dev/null @@ -1,22 +0,0 @@ - WARNING: A reader has emailed me to point out: - - THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION. - A real junction would likely be curved near the boundary, - not a 90 degree junction. (Although both graphene and nanotubes - consist of hexagons of carbon atoms, you would need 6 heptagons - near the junction between the nanotube and the graphene - to account for the negative Gaussian curvature there). - - To solve this problem: - Moltemplate allows you to move, add, customize or delete individual - atoms near the boundary. You can move atoms by overwriting their - coordinates using additional write("Data Atoms") statements (after - the walls and tube are created). You can also adjust their partial charge. - - Alternately, you could start with the structure provided here, add or delete - atoms if necessary, and relax/minimize the coordinates of the carbon - atoms using LAMMPS. You could also run a high temperature annealing - simulation to relax their positions. If it helps, the AIREBO - force-field has used in LAMMPS to simulate carbon nanotubes breaking: - http://scitation.aip.org/content/aip/journal/jcp/134/20/10.1063/1.3594197 - http://lammps.sandia.gov/pictures.html#cnt diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_run.sh b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_run.sh deleted file mode 100755 index ee5e5665aa..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_run.sh +++ /dev/null @@ -1,24 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure - # (WARNING: The "run.in.npt" example has not been - # rigorously tested and may fail.) - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_setup.sh b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_setup.sh deleted file mode 100755 index acc5fbbaad..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_visualize.txt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_visualize.txt deleted file mode 100644 index 206db99038..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/README_visualize.txt +++ /dev/null @@ -1,77 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - To shift the box by a fraction in the x direction (for example) - do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 } - pbc box -shiftcenterrel {-0.50 -0.52 0.0 } - - # Alternately if you have a solute whose atoms are all of type 1, - # then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) Optional: If you like, change the atom types in the PSF file so - 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z{i;jYt5;sP-vkN;t`t0div3fv`-|gMvdStim|smlaPQcLb26tEoYS8fnigHPKqvRC zsm9V}OOv?%G%37`b6C<4*&%%+;DErfINcEQ*RG{~&pBrGJ@(aAbxHa6V@c4O{ePO= zSEcsY`W(o8yzO4|Hp$mD*LBZr4h?&HQbB{)<%Xt%qk=={^PPKmiu3P$%Rjc~>Zxto zW*S>ICI8sV{xWsv<;x7ID<-V=a+KdGppwPc{zT>4vChnj&wPhA*RgHC`Dyjrw8+fe z61iJNzH9ev)mDfMGY~Kq>k3JblrmbgX7wUlrAT-ABK@sAr(X6ysd#dA+Rl~<0kLs& zwwmTzs;G255REjk*EsoR`Hzc1QThpg3g?FS7CwnN*0ifx{)O0a=SV@vzt3whb zv{tpc{auriWV6CT+doTgOk9LS>Hy{kP6u>F1Hi&-uRc wRn`66X*UHLC4S1LC5O+@&{}zDla9)nq^fz#SH76xFMI{m=MYAv"Tk Console" menu and enter -# -# topo writelammpsdata nanotube.data full -# -# --- ltemplify.py --- -# -# That data file can be converted to moltemplate format (an .LT file) -# using the "ltemplify.py" utility. -# -# The first step is to create a short input script containing the atom_style -# command (ltemplify.py will read this script. Presumably atom_style is "full"). -# -# echo "atom_style full" > nanotube.in -# -# Then run ltemplify to convert nanotube.data into a moltemplate file: -# ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt -# -# You will need to edit the "nanotube.lt" file to replace all of the -# "@atom:type1" atoms types file to match the carbon atom types in the other lt -# files (ie "@atom:../C"). If you don't plan on defining bonded interactions -# between carbon atoms, then be sure to remove the write("Data Bonds") section -# of the "nanotube.lt" file (if it is present). -# -# Finally make sure the "system.lt" contains these lines: -# -# import "nanotube.lt" -# nanotube = new Nanotube.move(?,?,?) -# -# (Replace ?,?,? with the location where you want the nanotube to go. -# You can also rotate it using .rot(angle,axisx,axisy,axiz).) -# -# ... and then run moltemplate the normal way -# -# Let me know if you run into trouble with this approach, -# and I will make note of that in this file. -# -# --- links --- -# Note: there are numerous programs for specifying the coordinates -# of the atoms in a nanotube, some of which are below. -# http://www.nanotube.msu.edu/tubeASP/ -# http://turin.nss.udel.edu/research/tubegenonline.html -# http://www.ugr.es/~gmdm/java/contub/contub.html -# (You can load coordinates into moltemplate using the "-xyz" or "-pdb" -# arguments. However currently (2013-12-01), the file must contain coordinates -# for all of the atoms in your sytem, not just the nanotube.) -# ------------------------------------------------------------------------- diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt deleted file mode 100644 index e1bf2390a0..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 2.058 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/cut/coul/long 9.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt deleted file mode 100644 index d7c610fc0c..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt +++ /dev/null @@ -1,29 +0,0 @@ -# This is a small version of a carbon-nanotube, water capillary system. It was -# inspired by this paper: Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) - -import "graphene_walls.lt" - -import "nanotube.lt" - -import "water_box.lt" - - -# ------------ boundary conditions ------------ - -write_once("Data Boundary") { - -15.98682895386 15.98682895386 xlo xhi - -14.91 14.91 ylo yhi - -31.0 31.00 zlo zhi -} - -# --------------------------------------------- - -write_once("In Settings") { - # --- We must eventually specify the interactions between the atoms --- - # --- in different molecule types (graphene-water interactions). --- - # (See Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) for details - - pair_coeff @atom:Graphene/C @atom:SPCE/O lj/cut/coul/long 0.114 3.28 - pair_coeff @atom:Graphene/C @atom:SPCE/H lj/cut/coul/long 0.0 3.28 -} - diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt deleted file mode 100644 index c825276f5a..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt +++ /dev/null @@ -1,20 +0,0 @@ -import "spce.lt" - -# --------------- water ------------------ - -# Create a rhombohedral box of water. (A rectangular box works also.) - -wat = new SPCE [9].move(3.5526287, 0, 0 ) - [9].move(1.77631435, 3.3133, 0 ) - [6].move( 0, 0, 3.45) - -# Optional: Center the water box at the origin. (Not really necessary.) - -wat[*][*][*].move(-23.9802437, -14.90985, 11.47) - -# --------------- Note: ----------------- -# The spacing between water molecules does not matter much as long as it is -# reasonable. (I adjusted the spacing try to insure that the waters are spread -# uniformly throughout the box. We do not want bubles to form if there are -# gaps near the XY periodic boundaries.) We will have to equilibrate it later. - diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt deleted file mode 100644 index c7aaecebbc..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt +++ /dev/null @@ -1,54 +0,0 @@ -# This file stores LAMMPS data for the "mW" water model. -# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016) -# -# In this model, each water molecule is represented by a single "mW" particle. -# These particles interact with their neighbors via 3-body Stillinger-Weber -# forces whose parameters are tuned to mimic directional hydrogen-bonding -# in liquid water (as well as hexagonal ice, type II ice, and -# low-density super-cooled liquid/amorphous water phases). - -WatMW { - write("Data Atoms") { - $atom:mW $mol:. @atom:mW 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom:mW 18.02 - } - - write_once("system.in.sw") { - mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0 - } - - write_once("In Init") { - # -- Default styles for "WatMW" -- - units real - pair_style sw - } - - write_once("In Settings") { - # --Now indicate which atom type(s) are simulated using the "sw" pair style - # -- In this case only one of the atom types is used (the mW water "atom"). - - pair_coeff * * sw system.in.sw mW NULL NULL NULL - - # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so - # -- the atoms are identified by order in the list, not by name. (The "mW" - # -- refers to to an identifier in the system.in.sw file, not watmw.lt.) - # -- This command says that the first atom type corresponds to the "mW" - # -- atom in system.in.sw, and to ignore the remaining three atom types - # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt. - # -- We don't want to use the "sw" force field for interactions involving - # -- these atom types, so we put "NULL" there.) - # -- Note: For this to work, you should probably run moltemplate this way: - # -- moltemplate.sh -a "@atom:WatMW/mW 1" system.lt - # -- This assigns the atom type named @atom:WatMW/mW to 1 (the first atom) - } - - # -- optional -- - - write_once("In Settings") { - group WatMW type @atom:mW #(Atoms of this type belong to the "WatMW" group) - } - -} # WatMW diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.npt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.npt deleted file mode 100644 index 2728a1f5ac..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.npt +++ /dev/null @@ -1,147 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (You do not need to run LAMMPS to equilibrate the system before -# using this file.) -# -# Requirements: -# To run this system at constant pressure, it might help to compile LAMMPS with -# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.) -# The use of fix rigid is controversial. This method is demonstrated below. -# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED. This simulation may fail. -# (However the "run.in.nvt" example in this directory should work.) -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# Use "neigh_modify" to turn off calculation of interactions between immobilized -# atoms. (Note: group "cGraphene" was defined in the file "system.insettings") -neigh_modify exclude group Cgraphene Cgraphene - -# ------------------------------- Run Section ------------------------------- - - -# Only the Cgraphene atoms are immobile. -group mobile subtract all Cgraphene - -# (Note: The "Cgraphene" group was defined in system.in.settings.) - - -# Unfortunately you can not use the LAMMPS "minimize" command on this system -# because there is no way to immobilize the carbon graphene & nanotube atoms -# during minimization. Instead, we can use langevin dynamics with a fast -# damping parameter and a small timestep. - -print "--------- beginning minimization (using fix langevin) ---------" - -timestep 0.1 -fix fxlan mobile langevin 1.0 1.0 100.0 48279 -fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation) -thermo 100 -run 2500 - -unfix fxlan -unfix fxnve - -# -- simulation protocol -- - -print "--------- beginning simulation (using fix nvt) ---------" - -dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 200 # time interval for printing out "thermo" data - - - - - -# ------------------------- NPT --------------------------- - - -# ------ QUESTIONABLE (see below): ------ - -fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off - -# Comment: -# The use of "fix rigid" to immobilize an object is somewhat controversial. -# Feel free to omit it. -# (Neither Trung or Steve Plimpton use fix rigid for immobilizing -# molecules, but I noticed that at NPT, it does a better job of maintaining -# the correct volume. However "fix rigid" has changed since then (2011), -# so this may no longer be true. Please use this example with caution.) - - - -# Thermostat+Barostat -# Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction - -fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0 - -# ---------------------------------------- - -# The next two lines recalculate the temperature using -# only the mobile degrees of freedom (ie. water atom velocities): - -compute tempMobile mobile temp -compute pressMobile all pressure tempMobile - -thermo_style custom step c_tempMobile c_pressMobile temp press vol - -fix_modify fxMoveStuff temp tempMobile - -reset_timestep 0 - -timestep 0.25 - -run 100000 - -timestep 0.5 - -run 200000 - -# Hopefully the barostat is no longer oscillating. Increase the timestep and -# also get get rid of "drag 2.0". (A non-zero drag parameter will result in -# unrealistic fluctuations of volume under NPT conditions.) -# drag 2.0 <-- commenting out -# -# Set temp=300K, pressure=0bar, and equilibrate volume only in the z direction -unfix fxMoveStuff -fix fxMoveStuff mobile npt temp 300 300 100 z 0 0 1000.0 dilate mobile -fix_modify fxMoveStuff temp tempMobile - -timestep 0.5 - -run 1000000 - -write_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also.) - - - - - - - -# ----- Comment: Avoid using fix rigid/npt on large single rigid objects ----- -# -# Use of the following is not recommended: -# -# fix Ffreezestuff Cgraphene rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile -# (temp=300K, pressure=200bar, and equilibrate volume only in the z direction) -# -# In my experience, the system becomes unstable when applying "fix rigid/npt" -# to the immobile atoms, while also applying "fix npt" on the solvent atoms. -# (It is probably a bad idea to use two barostats simultaneously.) -# ---------------------------------------------------------------------------- diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.nvt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.nvt deleted file mode 100644 index 86253c45b9..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.nvt +++ /dev/null @@ -1,78 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (You do not need to run LAMMPS to equilibrate the system before -# using this file.) - -# ----------------------------- Initialization Section -------------------- - -include system.in.init - - -# ----------------------------- Atom Definition Section ------------------- - -read_data system.data - - -# ----------------------------- Settings Section -------------------------- - -include system.in.settings - -# Use "neigh_modify" to turn off calculation of interactions between immobilized -# atoms. (Note: group "cGraphene" was defined in the file "system.insettings") -neigh_modify exclude group Cgraphene Cgraphene - -# ----------------------------- Run Section ------------------------------- - - - -# Only the Cgraphene atoms are immobile. -group mobile subtract all Cgraphene - -# (Note: The "Cgraphene" group was defined in system.in.settings.) - - - -# -- minimization protocol -- - -# Unfortunately you can not use the LAMMPS "minimize" command on this system -# because there is no way to immobilize the carbon graphene & nanotube atoms -# during minimization. Instead, we can use langevin dynamics with a fast -# damping parameter and a small timestep. - -print "--------- beginning minimization (using fix langevin) ---------" - -timestep 0.1 -fix fxlan mobile langevin 1.0 1.0 100.0 48279 -fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation) -thermo 100 -run 2500 - -unfix fxlan -unfix fxnve - -# -- simulation protocol -- - -print "--------- beginning simulation (using fix nvt) ---------" - -dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal press vol epair #ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data - -# Integrate the equations of motion: -fix fxMoveStuff mobile nvt temp 300.0 300.0 100.0 - -# The next two lines recalculate the temperature -# using only the mobile degrees of freedom: - -compute tempMobile mobile temp -fix_modify fxMoveStuff temp tempMobile - - -timestep 2.0 -run 5000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh deleted file mode 100755 index 70c34bd6f4..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure - -# or - -lmp_mpi -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -# or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh deleted file mode 100755 index 3a08212692..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg deleted file mode 100644 index 5261bedc2ce1b6d41ea202b21a1dbd921e2ee6a6..0000000000000000000000000000000000000000 GIT binary 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a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt deleted file mode 100644 index 8d36341253..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt +++ /dev/null @@ -1,67 +0,0 @@ -# We define two molecule classes to represent Na+ and Cl- ions, respectively. -# This may seem like overkill since they both only consist of one atom each. - - -# Note: Monovalent ion parameters for Ewald and SPC/E water -# are from: Joung & Cheatham JPCB (2008) -# These Lennard Jones parameters match the parameters for ions -# in SPC/E water in the "frcmod.ionsjc_spce" file distributed -# with Amber (the 2010 version). - - -NaIon { - - # The epsilong & sigma parameters from that paper were 0.3526418 & 1.212. - # However sigma must be divided by 2^(1/6), because they use the alternate - # Lennard-Jones convention: U(r)=epsilon*((s/r)^12 - 2*(s/r)^6), and - # pair_style lj/charmm/coul/long uses U(r)=4*epsilon*((s/r)^12 - (s/r)^6) - # (Note: This change does not effect the epsilon parameter.) - - write_once("In Settings") { - pair_coeff @atom:Na @atom:Na lj/charmm/coul/long 0.3526418 1.079769246386 - } - - write_once("Data Masses") { - @atom:Na 22.9898 - } - - # assumes "full" atom style - write("Data Atoms") { - $atom:Na $mol @atom:Na 1.0 0.00000 0.00000 0.000000 - } -} # NaIon - - -ClIon { - write_once("In Settings") { - pair_coeff @atom:Cl @atom:Cl lj/charmm/coul/long 0.0127850 2.711 - } - - write_once("Data Masses") { - @atom:Cl 35.453 - } - - # assumes "full" atom style - write("Data Atoms") { - $atom:Cl $mol @atom:Cl -1.0 0.00000 0.00000 0.000000 - } -} # ClIon - - -write_once("In Init") { - # -- Default styles for ions -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - kspace_style pppm 0.0001 - pair_modify mix arithmetic -} - -# Optional: Define a group named "ions" consisting of either Na or Cl ions. -write_once("In Settings") { - group ionNa type @atom:NaIon/Na @atom:NaIon/Na - group ionCl type @atom:ClIon/Cl @atom:ClIon/Cl - group ions type @atom:NaIon/Na @atom:ClIon/Cl -} - diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt deleted file mode 100644 index 019911c19b..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 1000.0 1.0 - angle_coeff @angle:HOH harmonic 1000.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt deleted file mode 100644 index 639222d182..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt +++ /dev/null @@ -1,49 +0,0 @@ -import "spce.lt" # <- This defines the SPCE water molecule. This file is - # located in the "src/moltemplate_force_fields" directory. - -import "ions.lt" # <- This defines the ions "NaIon" and "ClIon". - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 34.50 xlo xhi - 0.0 34.50 ylo yhi - 0.0 34.50 zlo zhi -} - - -# The next command generates a (rather dense) cubic lattice with -# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) - -wat = new SPCE [10].move(0.00, 0.00, 3.45) - [10].move(0.00, 3.45, 0.00) - [10].move(3.45, 0.00, 0.00) - -# We now create a 2x2x2 lattice of Na+ and Cl- ions: - -na = new NaIon [2].move(0,0,17.25) - [2].move(0,17.25,0) - [2].move(17.25,0,0) - - -cl = new ClIon [2].move(0,0,17.25) - [2].move(0,17.25,0) - [2].move(17.25,0,0) - -na[*][*][*].move(5.175,5.175,5.6) -cl[*][*][*].move(12.075,12.075,12.5) - -# (The (5.175,5.175,5.175) and (12.075,12.075,12.075) translational shifts -# prevent the Na and Cl ions from overlapping -# with the water molecules or each other.) - - -# Comment: Fortunately the ions and the water in this example share the -# same force-field styles (so their was no need to use "hybrid" styles). -# If this were not the case, you might need to add something like this. -# -# write_once("In Init") { -# # -- Styles for the combined system (overrides earlier settings) -- -# pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 NEWPAIRSTYLE -# bond_style hybrid harmonic NEWBONDSTYLE -# angle_style hybrid harmonic NEWANGLESTYLE -# } diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt deleted file mode 100644 index 9bd2f15f46..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt +++ /dev/null @@ -1,48 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize". -unfix fShakeSPCE -minimize 1.0e-3 1.0e-5 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeSPCE again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt deleted file mode 100644 index fb0642332f..0000000000 --- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt +++ /dev/null @@ -1,58 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (See README_setup.sh for details.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- -# Note: If you are reading the restart file instead of the data file, -# then you should not need to minimize the system beforehand.. -# fShakeSPCE was defined in system.in.settings. -# (It is incompatible with "minimize".) -unfix fShakeSPCE -minimize 1.0e-5 1.0e-7 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeSPCE again: -include system.in.settings - -# -- simulation protocol -- - - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README.TXT b/tools/moltemplate/examples/misc_examples/menger_sponge/README.TXT deleted file mode 100644 index 4d3a9d2f85..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/README.TXT +++ /dev/null @@ -1,45 +0,0 @@ -NOTE: This example requires the "Al99.eam.alloy" file. - (It was not included in this directory because if its large size.) - As of 2012-11, I was able to obtain it here: - http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - Copy it to the directory containing this README file. ------------------------------------------------------------------------- -3D fractal test - -Moltemplate is useful for building larger molecular structures from -smaller pieces. Although this simulation is of no scientific value, thiss -example illustrates how to build large (many-level) heirarchical objects -(Serpinski cubes) using moltemplate. (This is also called a "Menger Sponge".) - -The files in this directory demonstrate a way to build a periodic lattice of -3-dimensional Serpinski-cubes (with 3 levels of recursive self-similarity). - -In this example, the basic indivisible units are 4-atoms of Aluminum -(arranged in a cubic FCC unit-cell for bulk Aluminum). -This was an arbitrary choice. The resulting construct is not stable. -(But it makes pretty movies while collapsing.) - -To understand what is going on with this example, look at this file: - -./moltemplate_files/elegant_inefficient_version/serpinski_cubes.lt - -(This approach uses too much memory to be practical for large simulaions. -The version I actually use is here: ./moltemplate_files/serpinski_cubes.lt) - - --- To build the system --- - -Carry out the instructions in README_setup.sh, -to generate the LAMMPS DATA file and input scripts you need: -system.data, system.in.init, system.in.settings. -(The run.in script contains references to these files.) - - --- To run LAMMPS, try a command like: --- - -lmp_mpi -i run.in - - or (if you have mpi installed) - -mpirun -np 4 lmp_mpi -i run.in - -This will create an ordinary LAMMPS dump file you can visualize with VMD -traj.lammpstrj (See README_visualize.txt) diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh b/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh deleted file mode 100755 index 2af3d7372c..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh +++ /dev/null @@ -1,29 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # We will also need the "Al99.eam.alloy" file: - #cp -f Al99.eam.alloy ../ - # This file was downloaded from: - # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg deleted file mode 100644 index bf07914dac8fc5c9e0a6aa8f19befc1a24a3b2ca..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 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AtomType Charge X Y Z - - write("Data Atoms") { - $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 - $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 - $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 - $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 - } - - write_once("In Init") { - units metal - atom_style full # <- Requires each atom has a MolID and Charge. - # This is not necessary. (Why use "full"? - # The "full" atom style is useful if you want to - # mix the aluminum with other molecules later. - # Otherwise, just use "atom_style atomic", and - # and remove the 2nd and 4th columns above.) - pair_style eam/alloy - } - - write_once("In Settings") { - pair_coeff * * Al99.eam.alloy Al - } - - write_once("Data Masses") { - @atom:Al 27.0 - } - -} # AlCell - - - - - -# Here is an alternate way to define AlCell -# using "scale(4.05)" to select the lattice spacing: -# -#FccCell { -# write("Data Atoms") { -# $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 -# $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 -# $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 -# $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 -# } -# write_once("Data Masses") { -# @atom:Al 27.0 -# } -# write_once("In Init") { -# units metal -# atom_style full -# pair_style eam/alloy -# } -# write_once("In Settings") { -# pair_coeff * * Al99.eam.alloy Al -# } -#} -# -#AlCell = FccCell.scale(4.05) -# diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/al_cell.lt deleted file mode 100644 index 3054a45e01..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/al_cell.lt +++ /dev/null @@ -1,64 +0,0 @@ -# "AlCell" defines the 4-atom FCC unit cell -# of Aluminum (with a 4.05 angstrom spacing) - -AlCell { - - # AtomID MolID(IGNORE!) AtomType Charge X Y Z - - write("Data Atoms") { - $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 - $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 - $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 - $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 - } - - write_once("In Init") { - units metal - atom_style full # <- Requires each atom has a MolID and Charge. - # This is not necessary. (Why use "full"? - # The "full" atom style is useful if you want to - # mix the aluminum with other molecules later. - # Otherwise, just use "atom_style atomic", and - # and remove the 2nd and 4th columns above.) - pair_style eam/alloy - } - - write_once("In Settings") { - pair_coeff * * Al99.eam.alloy Al - } - - write_once("Data Masses") { - @atom:Al 27.0 - } - -} # AlCell - - - - - -# Here is an alternate way to define AlCell -# using "scale(4.05)" to select the lattice spacing: -# -#FccCell { -# write("Data Atoms") { -# $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 -# $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 -# $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 -# $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 -# } -# write_once("Data Masses") { -# @atom:Al 27.0 -# } -# write_once("In Init") { -# units metal -# atom_style full -# pair_style eam/alloy -# } -# write_once("In Settings") { -# pair_coeff * * Al99.eam.alloy Al -# } -#} -# -#AlCell = FccCell.scale(4.05) -# diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/menger_cubes.lt deleted file mode 100644 index afafd46e9f..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/menger_cubes.lt +++ /dev/null @@ -1,34 +0,0 @@ -import "al_cell.lt" # <- defines the 4-atom "AlCell" FCC Aluminum unit cell - -# This approach uses the "delete" command. -# It works and it is elegant, but because the majority of atoms will be -# deleted, (and because memory is allocated for all atoms, including -# deleted atoms) this approach is not very memory efficient. - -MengerCubeLvl1 { - cells = new AlCell [3].move(0.00, 0.00, 4.05) - [3].move(0.00, 4.05, 0.00) - [3].move(4.05, 0.00, 0.00) - delete cells[*][1][1] - delete cells[1][*][1] - delete cells[1][1][*] -} - -MengerCubeLvl2 { - cells = new MengerCubeLvl1 [3].move(0.00, 0.00, 12.15) - [3].move(0.00, 12.15, 0.00) - [3].move(12.15, 0.00, 0.00) - delete cells[*][1][1] - delete cells[1][*][1] - delete cells[1][1][*] -} - -MengerCubeLvl3 { - cells = new MengerCubeLvl2 [3].move(0.00, 0.00, 36.45) - [3].move(0.00, 36.45, 0.00) - [3].move(36.45, 0.00, 0.00) - delete cells[*][1][1] - delete cells[1][*][1] - delete cells[1][1][*] -} - diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/system.lt deleted file mode 100644 index 8da5f2d9c9..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/system.lt +++ /dev/null @@ -1,34 +0,0 @@ -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 218.7 xlo xhi - 0.0 218.7 ylo yhi - 0.0 218.7 zlo zhi -} - -import "menger_cubes.lt" - -cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000) -cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000) -cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000) -cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35) - - - - - - - - - - - - - - -################################################################ -# The next command is not necessary: -# - create_var { $mol } # <-This forces all of the Al atoms in the crystal -# # to share the same molecule ID number. -# # Molecule ID numbers are not necessary. Ignore this. -# diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt deleted file mode 100644 index 0d2922d415..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt +++ /dev/null @@ -1,66 +0,0 @@ -import "al_cell.lt" # <- defines the 4-atom "AlCell" FCC Aluminum unit cell - -# A Menger cube is a fractal which resembles a 3x3x3 Rubik's-cube. It has a -# cube in each central face (and in the interior) removed. There are 3x3x3-7=20 -# remaining sub-cubes. Each of these 20 sub-cubes is a smaller MengerCube. -# To build a MengerCube, you can list all 20 sub-cubes, or you can fill a -# 3x3x3 cube with sub-cubes and delete the interior sub-cubes. (The later -# approach is used in file "elegant_inefficient_version/menger_cubes.lt") - - - -MengerCubeLvl1 { - # Again, a Menger-cube is constructed of 20 smaller cube-shaped objects. - # Here, the small cube-shaped objects are "AlCells" (defined in "al_cell.lt"). - # I could list out the positions of all 20 AlCells, (and this would be clearer - # for the reader). However instead I built it from a combination of - # two-dimensional and three-dimensional arrays of AlCells (explained below). - - # The next command creates 12 AlCells (2x2x3) at: - # (0.0, 0.0, 0.0), (0.0, 0.0, 4.05), (0.0, 0.0, 8.1) - # (0.0, 8.1, 0.0), (0.0, 8.1, 4.05), (0.0, 8.1, 8.1) - # (8.1, 8.1, 0.0), (8.1, 8.1, 4.05), (8.1, 8.1, 8.1) - - cells_z = new AlCell [2].move(8.10, 0.00, 0.00) - [2].move(0.00, 8.10, 0.00) - [3].move(0.00, 0.00, 4.05) - - # The next command creates 4 AlCells at: (0, 4.05, 0.0), (8.1, 4.05, 0.0), - # (0, 4.05, 8.1), (8.1, 4.05, 8.1) - - cells_xz = new AlCell.move(0.00, 4.05, 0.00) [2].move(8.10, 0.0, 0.0 ) - [2].move(0.0, 0.0, 8.10) - - # The next command creates 4 AlCells at: (4.05, 0, 0.0), (4.05, 8.1, 0.0), - # (4.05, 0, 8.1), (4.05, 8.1, 8.1) - - cells_yz = new AlCell.move(4.05, 0.00, 0.00) [2].move(0.0, 8.10, 0.0 ) - [2].move(0.0, 0.0, 8.10) -} - - - -MengerCubeLvl2 { - # Identical arrangement to MengerCube1 (with 3x larger length scales) - cells_z = new MengerCubeLvl1 [2].move(24.3, 0.00, 0.00) - [2].move(0.00, 24.3, 0.00) - [3].move(0.00, 0.00, 12.15) - cells_xz= new MengerCubeLvl1.move(0.0,12.15,0.0) [2].move(24.3, 0.0, 0.0 ) - [2].move(0.0, 0.0, 24.3) - cells_yz= new MengerCubeLvl1.move(12.15,0.0,0.0) [2].move(0.0, 24.3, 0.0 ) - [2].move(0.0, 0.0, 24.3) -} - - - -MengerCubeLvl3 { - # Identical arrangement to MengerCube2 (with 3x larger length scales) - cells_z = new MengerCubeLvl2 [2].move(72.9, 0.00, 0.00) - [2].move(0.00, 72.9, 0.00) - [3].move(0.00, 0.00, 36.45) - cells_xz= new MengerCubeLvl2.move(0.0,36.45,0.0) [2].move(72.9, 0.0, 0.0 ) - [2].move(0.0, 0.0, 72.9) - cells_yz= new MengerCubeLvl2.move(36.45,0.0,0.0) [2].move(0.0, 72.9, 0.0 ) - [2].move(0.0, 0.0, 72.9) -} - diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt deleted file mode 100644 index 8da5f2d9c9..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt +++ /dev/null @@ -1,34 +0,0 @@ -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 218.7 xlo xhi - 0.0 218.7 ylo yhi - 0.0 218.7 zlo zhi -} - -import "menger_cubes.lt" - -cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000) -cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000) -cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000) -cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35) - - - - - - - - - - - - - - -################################################################ -# The next command is not necessary: -# - create_var { $mol } # <-This forces all of the Al atoms in the crystal -# # to share the same molecule ID number. -# # Molecule ID numbers are not necessary. Ignore this. -# diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/run.in b/tools/moltemplate/examples/misc_examples/menger_sponge/run.in deleted file mode 100644 index 6b9ad17e6e..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/run.in +++ /dev/null @@ -1,38 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- -# -# Some of the run-settings below were stolen from: -# -# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression - -# EQUILIBRATION -reset_timestep 0 -timestep 0.001 -velocity all create 300 12345 mom yes rot no -fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 - -# Output files -thermo 100 -thermo_style custom step ke pe press -dump dCoords all custom 100 traj.lammpstrj id type x y z ix iy iz - -run 20000 - -# Run for at least 10 picosecond (assuming 1 fs timestep) -run 10000 - - -###################################### -# SIMULATION DONE -print "All done" diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README.TXT b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README.TXT deleted file mode 100644 index 68f7c2ab03..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README.TXT +++ /dev/null @@ -1,23 +0,0 @@ - Description: - -This is a simulation of pyramid-shaped objects resting on an immobile surface -(resembling graphene). Each pyramid is built from spherical particles stacked -like cannon-balls (or fruit). Ordinarily, the stack does not move -because the particles at the ground layer are immobilized. However, -given an initial (small) perturbation the pyramids collapse in an avalanche. - -(In this example, the perturbation is due to shock because we (intentionally) - did not minimize the system before starting the simulation. This shock - causes an avalanche to begin approximately 5000 timesteps later.) - -The particles roll down the pyramid and bounce off the "ground". The bouncing -is due to a repulsive external force which is added artificially. -(See the "run.in" file.) The simulation looks weird without something -to bounce off of. So I added a graphene surface at the bottom as scenery. -(It does not exert any force on the atoms.) - -(Random comment: This could be a fun example to illustrate the Boltzmann - distribution. Because there is no damping, in a small region, I'm guessing - the particle heights should eventually approach the Boltzmann distribution - for some temperature consistent with the initial potential energy of the - system.) diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_VMD_graphene.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_VMD_graphene.txt deleted file mode 100644 index 096674f7ff..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_VMD_graphene.txt +++ /dev/null @@ -1,28 +0,0 @@ - ------- A note on building the graphene sheet in VMD: ------ - -Probably you can ignore these instructions. -These instructions are not necessary for this example to run. - -This example contains several pyramid shaped objects resting on a surface -made of graphene. The instructions in this file explain how to build the -graphene (representing the "ground") using VMD instead of with moltemplate. - Why do this? -VMD can create graphene sheets with bonds connecting neighboring carbon atoms, -(which looks more pretty). However, as of 2013-4-29, moltemplate currently -can not generate these bonds. It does not matter physically in this case, -because the graphene sheet used here does not move. It is only used as -scenery, to graphically represent the ground surface. - -Select "Extensions"->"Modeling"->"Carbon Nanotube Builder" - Build a graphene sheet of size 39.8 x 39.8 (units: nm) - 400.3358398 399.876008 - (try to use a size compatible with the periodic boundaries) -Select "Extensions"->"Tk Console", and type - display backgroundgradient on - -Note: If you want to do this, before you run moltemplate, you may want to delete - the sections of the "system.lt" file (located in "moltemplate_files") - which define the graphene wall. Instead create the graphene data file - in VMD. You will have to manually merge the data file for graphene - with the data file for the pyramids created by moltemplate, - (taking care to avoid overlapping atom-id numbers). diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_setup.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_setup.sh deleted file mode 100755 index acc5fbbaad..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_visualize.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_visualize.txt deleted file mode 100644 index 10198fc92f..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_visualize.txt +++ /dev/null @@ -1,76 +0,0 @@ - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - To shift the box by a fraction in the x direction (for example) - do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 } - pbc box -shiftcenterrel {-0.50 -0.52 0.0 } - - # Alternately if you have a solute whose atoms are all of type 1, - # then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) Optional: If you like, change the atom types in the PSF file so - 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z=HA=7?j7$_L2rTLPY1P4r7d}?3LdBH7}xEvYgS^AXKXh0eS4Z)aOP11fBtKB?2q+N z9-mWivSH=v0v~&BJL2RWL0$9V!6b| zq2an_&WS*Ky`1bdljoVoRR4M0om{>61#9JUL9toE3*}W*=e)lrHjDGb{)$JusVzqy z?l|(FL6hk}L*+U3Yvs|JVdwlmJ$An`XOr{e`o)qRwrV2Ly8jto_Rp*P$dQv*oAPOU z@45?Lmmm4KasKb~s=p8J|8=xEVf&@`jDm4}5pPOokRhPvjyN^$+8qPN`e{9|$V#d#^&G~uny88b&0VK+m#sB~S diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/README.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/README.sh deleted file mode 100755 index 365ab9fb03..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/README.sh +++ /dev/null @@ -1,15 +0,0 @@ -# This directory contains moltemplate files for the "Pyramids of Giza" example. -# (Note: the ground lattice work that appears in some images was not generated -# by moltemplate. Moltemplate can not currently create bonded periodic -# structures as of 2013-4-04. Those were generated by topotools.) -# -# To run moltemplate, use: - -moltemplate.sh system.lt - -# This will generate:system.data, system.in, system.in.init, system.in.settings -# -# The output_ttree/ directory will contain files like "Data Atoms", "Data Bonds" -# which contain the corresponding structures of the system.data file. -# (This might make it slightly easier to combine them with atom data and -# bond data generated by other programs, such as topotools, for example.) diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene.lt deleted file mode 100644 index 3b3e21333f..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene.lt +++ /dev/null @@ -1,61 +0,0 @@ -# This file contains a unit cell for building graphene and nanotubes -# -# -# The 4AtomRectCellXY "molecule" defined below is a reactangular unit cell -# for hexagonal tesselations in 2-dimensions. (See "graphene_unit_cell.jpg") -# Surfaces constructed with this unit cell can be flat or curved into tubes. -# The distance between nearest-neighbor carbon atoms (ie the length of a -# carbon-carbon bond) is equal to "d" which I set to 1.42 Angstroms. -# -# d = length of each hexagon's side = 1.42 Angstroms -# L = length of each hexagon = 2*d = 2.84 Angstroms -# W = width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478056 Angstroms -# 2w = width of hexagon rows = 3*l = 4.26 Angstroms -# -# Consequently, the Lattice-cell vectors for singe-layer graphene are: -# (2.4595121467478, 0, 0) (aligned with X axis) -# (0, 4.26, 0) (aligned with Y axis) -# So, to build a sheet of graphite, you could use: -# sheet = new Graphene/4AtomRectCellXY [10].move(2.4595121467478, 0, 0) -# [10].move(0, 4.26, 0) - - - - -Graphene { - - 4AtomRectCellXY - { - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:C11 $mol:... @atom:../C 0.0 0.61487803668695 0.71 0.0 - $atom:C21 $mol:... @atom:../C 0.0 1.84463411006085 1.42 0.0 - $atom:C12 $mol:... @atom:../C 0.0 0.61487803668695 3.55 0.0 - $atom:C22 $mol:... @atom:../C 0.0 1.84463411006085 2.84 0.0 - } - } - - # Now define properties of the Carbon graphene atom - - write_once("In Init") { - pair_style hybrid lj/cut 9.0 - } - - write_once("Data Masses") { - @atom:C 12.0 - } - - write_once("In Settings") { - # i j epsilon sigma - pair_coeff @atom:C @atom:C lj/cut 0.068443 3.407 - - # These Lennard-Jones parameters come from - # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, - # Chem Phys Lett, 348:187 (2001) - - # Define a group consisting of only carbon atoms in graphene molecules - group gGraphene type @atom:C - } - -} # Graphene - diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt deleted file mode 100644 index 759f0f5d06..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt +++ /dev/null @@ -1,21 +0,0 @@ -import "graphene.lt" - -# -------------- graphene sheet ----------------- - -# Notes: -# Hexagonal lattice with: -# l = length of each hexagonal side = 1.42 Angstroms -# L = length of each hexagon = 2*l = 2.84 Angstroms -# W = width of each hexagon = 2*l*sqrt(3)/2 ~= 2.4595121467478 Angstroms -# 2w = width of hexagon rows = 3.0*l = 4.26 Angstroms - - -GrapheneWall { - - unitcells = new Graphene/4AtomRectCellXY [163].move(2.456, 0, 0) - [94].move(0, 4.254, 0) - - # (Note: I fudged the spacing slightly to make it line up better with the - # lattice spacing for graphene generated by VMD's graphene builder.) -} - diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/pyramids.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/pyramids.lt deleted file mode 100644 index 84c2b6f6d1..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/pyramids.lt +++ /dev/null @@ -1,283 +0,0 @@ -# Brick is a very simple molecule containing one "atom". -# "ImmobileBrick" and "GoldBrick" are identical to "Brick" but are -# given different atom types. (This makes it easier to put them in -# different groups and apply different LAMMPS "fixes" to them.) - -Brick { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom $mol @atom 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom 1.0 - } - - write_once("In Settings") { - # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) - # - # i j eps sig - pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 - } - - write_once("In Settings") { - group gMobile type @atom - # (Atoms of this type belong to the "gMobile" group) - } - - write_once("In Init") { - atom_style full - units lj - pair_style lj/cut 1.0 - } -} - - - -#We want to stack "Brick"s the same way a green-grocer sometimes stack apples: -#Place the apples at the base an square lattice of apples at the base. -#The apples in the next layer up are placed in between the 4 apples beneath them. -#Each new layer is smaller and placed above the previous layer at a height -#of sigma / sqrt(2), where "sigma" is the diameter of each spherical "Brick". -#We will artificially hold the apples at the base in place -#(to keep the entire stack from collapsing). -# -# The lines below were generated from the following python loop: -# -#from math import * -#N=50 -#s=1.0 -#for i in range(0,N): -# print(" layer"+str(i)+" = new Brick.move("+str(-(N-(i+1))*s*0.5)+","+ -# str(-(N-(i+1))*s*0.5)+","+str(i*s/sqrt(2))+") ["+str(N-i)+"].move("+ -# str(s)+",0,0) ["+str(N-i)+"].move(0,"+str(s)+",0)") - - -PyramidKhufu { - layer0 = new ImmobileBrick.move(-24.5,-24.5,0.0) [50].move(1.0,0,0) [50].move(0,1.0,0) - layer1 = new Brick.move(-24.0,-24.0,0.707106781187) [49].move(1.0,0,0) [49].move(0,1.0,0) - layer2 = new Brick.move(-23.5,-23.5,1.41421356237) [48].move(1.0,0,0) [48].move(0,1.0,0) - layer3 = new Brick.move(-23.0,-23.0,2.12132034356) [47].move(1.0,0,0) [47].move(0,1.0,0) - layer4 = new Brick.move(-22.5,-22.5,2.82842712475) [46].move(1.0,0,0) [46].move(0,1.0,0) - layer5 = new Brick.move(-22.0,-22.0,3.53553390593) [45].move(1.0,0,0) [45].move(0,1.0,0) - layer6 = new Brick.move(-21.5,-21.5,4.24264068712) [44].move(1.0,0,0) [44].move(0,1.0,0) - layer7 = new Brick.move(-21.0,-21.0,4.94974746831) [43].move(1.0,0,0) [43].move(0,1.0,0) - layer8 = new Brick.move(-20.5,-20.5,5.65685424949) [42].move(1.0,0,0) [42].move(0,1.0,0) - layer9 = new Brick.move(-20.0,-20.0,6.36396103068) [41].move(1.0,0,0) [41].move(0,1.0,0) - layer10 = new Brick.move(-19.5,-19.5,7.07106781187) [40].move(1.0,0,0) [40].move(0,1.0,0) - layer11 = new Brick.move(-19.0,-19.0,7.77817459305) [39].move(1.0,0,0) [39].move(0,1.0,0) - layer12 = new Brick.move(-18.5,-18.5,8.48528137424) [38].move(1.0,0,0) [38].move(0,1.0,0) - layer13 = new Brick.move(-18.0,-18.0,9.19238815543) [37].move(1.0,0,0) [37].move(0,1.0,0) - layer14 = new Brick.move(-17.5,-17.5,9.89949493661) [36].move(1.0,0,0) [36].move(0,1.0,0) - layer15 = new Brick.move(-17.0,-17.0,10.6066017178) [35].move(1.0,0,0) [35].move(0,1.0,0) - layer16 = new Brick.move(-16.5,-16.5,11.313708499) [34].move(1.0,0,0) [34].move(0,1.0,0) - layer17 = new Brick.move(-16.0,-16.0,12.0208152802) [33].move(1.0,0,0) [33].move(0,1.0,0) - layer18 = new Brick.move(-15.5,-15.5,12.7279220614) [32].move(1.0,0,0) [32].move(0,1.0,0) - layer19 = new Brick.move(-15.0,-15.0,13.4350288425) [31].move(1.0,0,0) [31].move(0,1.0,0) - layer20 = new Brick.move(-14.5,-14.5,14.1421356237) [30].move(1.0,0,0) [30].move(0,1.0,0) - layer21 = new Brick.move(-14.0,-14.0,14.8492424049) [29].move(1.0,0,0) [29].move(0,1.0,0) - layer22 = new Brick.move(-13.5,-13.5,15.5563491861) [28].move(1.0,0,0) [28].move(0,1.0,0) - layer23 = new Brick.move(-13.0,-13.0,16.2634559673) [27].move(1.0,0,0) [27].move(0,1.0,0) - layer24 = new Brick.move(-12.5,-12.5,16.9705627485) [26].move(1.0,0,0) [26].move(0,1.0,0) - layer25 = new Brick.move(-12.0,-12.0,17.6776695297) [25].move(1.0,0,0) [25].move(0,1.0,0) - layer26 = new Brick.move(-11.5,-11.5,18.3847763109) [24].move(1.0,0,0) [24].move(0,1.0,0) - layer27 = new Brick.move(-11.0,-11.0,19.091883092) [23].move(1.0,0,0) [23].move(0,1.0,0) - layer28 = new Brick.move(-10.5,-10.5,19.7989898732) [22].move(1.0,0,0) [22].move(0,1.0,0) - layer29 = new Brick.move(-10.0,-10.0,20.5060966544) [21].move(1.0,0,0) [21].move(0,1.0,0) - layer30 = new Brick.move(-9.5,-9.5,21.2132034356) [20].move(1.0,0,0) [20].move(0,1.0,0) - layer31 = new Brick.move(-9.0,-9.0,21.9203102168) [19].move(1.0,0,0) [19].move(0,1.0,0) - layer32 = new Brick.move(-8.5,-8.5,22.627416998) [18].move(1.0,0,0) [18].move(0,1.0,0) - layer33 = new Brick.move(-8.0,-8.0,23.3345237792) [17].move(1.0,0,0) [17].move(0,1.0,0) - layer34 = new Brick.move(-7.5,-7.5,24.0416305603) [16].move(1.0,0,0) [16].move(0,1.0,0) - layer35 = new Brick.move(-7.0,-7.0,24.7487373415) [15].move(1.0,0,0) [15].move(0,1.0,0) - layer36 = new Brick.move(-6.5,-6.5,25.4558441227) [14].move(1.0,0,0) [14].move(0,1.0,0) - layer37 = new Brick.move(-6.0,-6.0,26.1629509039) [13].move(1.0,0,0) [13].move(0,1.0,0) - layer38 = new Brick.move(-5.5,-5.5,26.8700576851) [12].move(1.0,0,0) [12].move(0,1.0,0) - layer39 = new Brick.move(-5.0,-5.0,27.5771644663) [11].move(1.0,0,0) [11].move(0,1.0,0) - layer40 = new GoldBrick.move(-4.5,-4.5,28.2842712475) [10].move(1.0,0,0) [10].move(0,1.0,0) - layer41 = new GoldBrick.move(-4.0,-4.0,28.9913780286) [9].move(1.0,0,0) [9].move(0,1.0,0) - layer42 = new GoldBrick.move(-3.5,-3.5,29.6984848098) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer43 = new GoldBrick.move(-3.0,-3.0,30.405591591) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer44 = new GoldBrick.move(-2.5,-2.5,31.1126983722) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer45 = new GoldBrick.move(-2.0,-2.0,31.8198051534) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer46 = new GoldBrick.move(-1.5,-1.5,32.5269119346) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer47 = new GoldBrick.move(-1.0,-1.0,33.2340187158) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer48 = new GoldBrick.move(-0.5,-0.5,33.941125497) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer49 = new GoldBrick.move(0.0,0.0,34.6482322781) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - - -PyramidKhafre { - layer0 = new ImmobileBrick.move(-23.5,-23.5,0.0) [48].move(1.0,0,0) [48].move(0,1.0,0) - layer1 = new Brick.move(-23.0,-23.0,0.707106781187) [47].move(1.0,0,0) [47].move(0,1.0,0) - layer2 = new Brick.move(-22.5,-22.5,1.41421356237) [46].move(1.0,0,0) [46].move(0,1.0,0) - layer3 = new Brick.move(-22.0,-22.0,2.12132034356) [45].move(1.0,0,0) [45].move(0,1.0,0) - layer4 = new Brick.move(-21.5,-21.5,2.82842712475) [44].move(1.0,0,0) [44].move(0,1.0,0) - layer5 = new Brick.move(-21.0,-21.0,3.53553390593) [43].move(1.0,0,0) [43].move(0,1.0,0) - layer6 = new Brick.move(-20.5,-20.5,4.24264068712) [42].move(1.0,0,0) [42].move(0,1.0,0) - layer7 = new Brick.move(-20.0,-20.0,4.94974746831) [41].move(1.0,0,0) [41].move(0,1.0,0) - layer8 = new Brick.move(-19.5,-19.5,5.65685424949) [40].move(1.0,0,0) [40].move(0,1.0,0) - layer9 = new Brick.move(-19.0,-19.0,6.36396103068) [39].move(1.0,0,0) [39].move(0,1.0,0) - layer10 = new Brick.move(-18.5,-18.5,7.07106781187) [38].move(1.0,0,0) [38].move(0,1.0,0) - layer11 = new Brick.move(-18.0,-18.0,7.77817459305) [37].move(1.0,0,0) [37].move(0,1.0,0) - layer12 = new Brick.move(-17.5,-17.5,8.48528137424) [36].move(1.0,0,0) [36].move(0,1.0,0) - layer13 = new Brick.move(-17.0,-17.0,9.19238815543) [35].move(1.0,0,0) [35].move(0,1.0,0) - layer14 = new Brick.move(-16.5,-16.5,9.89949493661) [34].move(1.0,0,0) [34].move(0,1.0,0) - layer15 = new Brick.move(-16.0,-16.0,10.6066017178) [33].move(1.0,0,0) [33].move(0,1.0,0) - layer16 = new Brick.move(-15.5,-15.5,11.313708499) [32].move(1.0,0,0) [32].move(0,1.0,0) - layer17 = new Brick.move(-15.0,-15.0,12.0208152802) [31].move(1.0,0,0) [31].move(0,1.0,0) - layer18 = new Brick.move(-14.5,-14.5,12.7279220614) [30].move(1.0,0,0) [30].move(0,1.0,0) - layer19 = new Brick.move(-14.0,-14.0,13.4350288425) [29].move(1.0,0,0) [29].move(0,1.0,0) - layer20 = new Brick.move(-13.5,-13.5,14.1421356237) [28].move(1.0,0,0) [28].move(0,1.0,0) - layer21 = new Brick.move(-13.0,-13.0,14.8492424049) [27].move(1.0,0,0) [27].move(0,1.0,0) - layer22 = new Brick.move(-12.5,-12.5,15.5563491861) [26].move(1.0,0,0) [26].move(0,1.0,0) - layer23 = new Brick.move(-12.0,-12.0,16.2634559673) [25].move(1.0,0,0) [25].move(0,1.0,0) - layer24 = new Brick.move(-11.5,-11.5,16.9705627485) [24].move(1.0,0,0) [24].move(0,1.0,0) - layer25 = new Brick.move(-11.0,-11.0,17.6776695297) [23].move(1.0,0,0) [23].move(0,1.0,0) - layer26 = new Brick.move(-10.5,-10.5,18.3847763109) [22].move(1.0,0,0) [22].move(0,1.0,0) - layer27 = new Brick.move(-10.0,-10.0,19.091883092) [21].move(1.0,0,0) [21].move(0,1.0,0) - layer28 = new Brick.move(-9.5,-9.5,19.7989898732) [20].move(1.0,0,0) [20].move(0,1.0,0) - layer29 = new Brick.move(-9.0,-9.0,20.5060966544) [19].move(1.0,0,0) [19].move(0,1.0,0) - layer30 = new Brick.move(-8.5,-8.5,21.2132034356) [18].move(1.0,0,0) [18].move(0,1.0,0) - layer31 = new Brick.move(-8.0,-8.0,21.9203102168) [17].move(1.0,0,0) [17].move(0,1.0,0) - layer32 = new Brick.move(-7.5,-7.5,22.627416998) [16].move(1.0,0,0) [16].move(0,1.0,0) - layer33 = new Brick.move(-7.0,-7.0,23.3345237792) [15].move(1.0,0,0) [15].move(0,1.0,0) - layer34 = new Brick.move(-6.5,-6.5,24.0416305603) [14].move(1.0,0,0) [14].move(0,1.0,0) - layer35 = new GoldBrick.move(-6.0,-6.0,24.7487373415) [13].move(1.0,0,0) [13].move(0,1.0,0) - layer36 = new GoldBrick.move(-5.5,-5.5,25.4558441227) [12].move(1.0,0,0) [12].move(0,1.0,0) - layer37 = new GoldBrick.move(-5.0,-5.0,26.1629509039) [11].move(1.0,0,0) [11].move(0,1.0,0) - layer38 = new GoldBrick.move(-4.5,-4.5,26.8700576851) [10].move(1.0,0,0) [10].move(0,1.0,0) - layer39 = new GoldBrick.move(-4.0,-4.0,27.5771644663) [9].move(1.0,0,0) [9].move(0,1.0,0) - layer40 = new GoldBrick.move(-3.5,-3.5,28.2842712475) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer41 = new GoldBrick.move(-3.0,-3.0,28.9913780286) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer42 = new GoldBrick.move(-2.5,-2.5,29.6984848098) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer43 = new GoldBrick.move(-2.0,-2.0,30.405591591) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer44 = new GoldBrick.move(-1.5,-1.5,31.1126983722) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer45 = new GoldBrick.move(-1.0,-1.0,31.8198051534) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer46 = new GoldBrick.move(-0.5,-0.5,32.5269119346) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer47 = new GoldBrick.move(0.0,0.0,33.2340187158) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - - -PyramidMenkaure { - layer0 = new ImmobileBrick.move(-9.0,-9.0,0.0) [19].move(1.0,0,0) [19].move(0,1.0,0) - layer1 = new Brick.move(-8.5,-8.5,0.707106781187) [18].move(1.0,0,0) [18].move(0,1.0,0) - layer2 = new Brick.move(-8.0,-8.0,1.41421356237) [17].move(1.0,0,0) [17].move(0,1.0,0) - layer3 = new Brick.move(-7.5,-7.5,2.12132034356) [16].move(1.0,0,0) [16].move(0,1.0,0) - layer4 = new Brick.move(-7.0,-7.0,2.82842712475) [15].move(1.0,0,0) [15].move(0,1.0,0) - layer5 = new Brick.move(-6.5,-6.5,3.53553390593) [14].move(1.0,0,0) [14].move(0,1.0,0) - layer6 = new Brick.move(-6.0,-6.0,4.24264068712) [13].move(1.0,0,0) [13].move(0,1.0,0) - layer7 = new Brick.move(-5.5,-5.5,4.94974746831) [12].move(1.0,0,0) [12].move(0,1.0,0) - layer8 = new Brick.move(-5.0,-5.0,5.65685424949) [11].move(1.0,0,0) [11].move(0,1.0,0) - layer9 = new Brick.move(-4.5,-4.5,6.36396103068) [10].move(1.0,0,0) [10].move(0,1.0,0) - layer10 = new Brick.move(-4.0,-4.0,7.07106781187) [9].move(1.0,0,0) [9].move(0,1.0,0) - layer11 = new Brick.move(-3.5,-3.5,7.77817459305) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer12 = new Brick.move(-3.0,-3.0,8.48528137424) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer13 = new Brick.move(-2.5,-2.5,9.19238815543) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer14 = new Brick.move(-2.0,-2.0,9.89949493661) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer15 = new Brick.move(-1.5,-1.5,10.6066017178) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer16 = new Brick.move(-1.0,-1.0,11.313708499) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer17 = new Brick.move(-0.5,-0.5,12.0208152802) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer18 = new Brick.move(0.0,0.0,12.7279220614) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - -PyramidQueens1 { - layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - -PyramidQueens2 { - layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - -PyramidQueens3 { - layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer1 = new Brick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer2 = new Brick.move(-2.5,-2.5,1.41421356237) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer3 = new Brick.move(-2.0,-2.0,2.12132034356) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer4 = new Brick.move(-1.5,-1.5,2.82842712475) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer5 = new Brick.move(-1.0,-1.0,3.53553390593) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer6 = new Brick.move(-0.5,-0.5,4.24264068712) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer7 = new Brick.move(0.0,0.0,4.94974746831) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - - - - -# "ImmobileBrick"s are identical to "Brick"s, -# except that they have a different atom type. -# We can define groups based on atom type -# and apply fixes to them. - -ImmobileBrick { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom $mol @atom 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom 1.0 - } - - write_once("In Settings") { - # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) - # - # i j eps sig - pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 - } - - write_once("In Settings") { - group gImmobile type @atom - # (Atoms of this type belong to the "gImmobile" group) - } - - write_once("In Init") { - atom_style full - units lj - pair_style hybrid lj/cut 1.0 - } -} - - - -GoldBrick { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom $mol @atom 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom 1.0 - } - - write_once("In Settings") { - # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) - # - # i j eps sig - pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 - } - - write_once("In Settings") { - group gMobile type @atom - # (Atoms of this type belong to the "gMobile" group) - } - - write_once("In Init") { - atom_style full - units lj - pair_style lj/cut 1.0 - } -} - diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/system.lt deleted file mode 100644 index 0c9c50ae9b..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/system.lt +++ /dev/null @@ -1,80 +0,0 @@ -# Description. -# This is a simulation of pyramid-like objects made of particles stacked -# and arranged like cannon-balls, or fruit-stands. Ordinarilly, the stack -# does not collapse because the particles at the ground layer are immobilized. -# However given an initial perterbation the pyramids collapse in an avalanche. -# (This can happen, for example when you do not minimize the system beforehand.) -# The particles roll down the pyramid and bounce off the "ground". The bouncing -# is due to a repulsive external force which is added artificially. -# (See the "run.in" file.) The simulation looks weird without something -# to bounce off of. So I added a graphene surface at the bottom as scenery. -# The ground does not serve any purpose except to look pretty. -# -# (Because there is no damping, I suspect that the distribution of heights of -# the particles in a small area should approach the Boltzmann distribution, -# if you run the simulation long enough.) - - -# ----------------- Pyramids: ----------------- - -import "pyramids.lt" - -# Move the pyramids into their locations in Giza (approximate) - -pyramidKhufu = new PyramidKhufu.move(210, 215, 1) -pyramidKhafre = new PyramidKhafre.move(150, 150, 1) -pyramidMenkaure = new PyramidMenkaure.move(105, 082, 1) -PyramidQueens1 = new PyramidQueens1.move(089, 059, 1) -PyramidQueens2 = new PyramidQueens2.move(100, 059, 1) -PyramidQueens3 = new PyramidQueens3.move(111, 059, 1) - - -# --------------- Scenery: -------------------- - -import "graphene_wall.lt" - -graphene_wall = new GrapheneWall - -write_once("In Settings") { - # Turn off all interactions with the graphene atoms by setting epsilon to 0. - # (We will use a different repulsive barrier to represent the ground instead.) - # These atoms are just "for show". epsilon sigma - pair_coeff @atom:Graphene/C @atom:Graphene/C lj/cut 0.00000 3.407 - - # Optional: Add the graphene atoms to the "gImmobile" group. Later freeze them - group gImmobile type @atom:Graphene/C -} - -# Unfortunately, the ground still looks kind of ugly because moltemplate does -# not yet know how to automatically connect nearby carbon atoms with C-C bonds -# (based on distance). (As of 2013-4-29, moltemplate is not good at -# generating crystalline objects containing explicit bonds.) -# If you want bonds between atoms, use VMD's "carbon-nanotube-builder plugin" -# (which creates data files with bonds) and then merge the two data files -# manually later. (This is not done here.) - - -# -------- override earlier settings ---------- - -write_once("In Init") { - # Override any earlier style settings - atom_style full - units lj - pair_style hybrid lj/cut 1.0 - bond_style none - angle_style none - dihedral_style none - improper_style none - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 0.0 -} - -# ------------ boundary conditions ------------ - -write_once("Data Boundary") { - -1.842033 398.493813 xlo xhi - -0.708994 399.167013 ylo yhi - 0.0 400.0 zlo zhi -} -# --------------------------------------------- - diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/run.in b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/run.in deleted file mode 100644 index a99dfda28f..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/run.in +++ /dev/null @@ -1,68 +0,0 @@ -# -- Init Section -- - -include system.in.init -boundary p p f - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.0025 -dump 1 all custom 200 traj.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal -thermo 100 # time interval for printing out "thermo" data - -# ---- Set up the physical environment ---- - -# Add gravity: -fix fxGrav gMobile gravity 0.05 vector 0 0 -1 - -# Create a "ground" surface. -# This is a repulsive "wall" which particles can bounce off of: - -fix fxWall gMobile wall/lj126 zlo EDGE 1.0 0.8908987181403393 1.0 - - -# ---- Evolve the system: ---- - -# Evolve the (mobile) atoms using ordinary Newton's laws (NVE) - -fix fxNVE gMobile nve - - -# IF YOU WANT TO ADD DAMPING, THEN UNCOMMENT THE NEXT LINE: -#fix fxLan gMobile langevin 0.001 0.001 10000.0 48279 -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) -# This was not tested. - -# OPTIONAL: -# For efficient simulation in parallel, try using "fix balance": -# (This will adjust the spatial decomposition as the distribution of -# particles changes over time.) -# http://lammps.sandia.gov/doc/fix_balance.html -# fix fxBalance gMobile balance 1000 1.1 shift 1000 xy 20 1.1 -# Alternatiely, try this: -#fix fxBalance gMobile balance 1000 1.2 rcb - - -# OPTIONAL: Improve efficiency by omitting the calcuation of interactions -# between immobile atoms: - -neigh_modify exclude group gImmobile gImmobile - - -restart 50000 restart_nvt - -run 200000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/moltemplate_manual.pdf b/tools/moltemplate/moltemplate_manual.pdf deleted file mode 100644 index 14246f1559ec6088013e94c4bed4f9040bdc66b5..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 716411 zcmY!laBR8|4K5=E1BLvgEG`=xF8z?of>Z^4|D>$ol3Xr*KLtYr11^2H z%%b8F1q(xCE`6WWy!4U`1w&IaGX*dJ$>x-#7AfevM$@6s0ES 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z&StrAgu+p#mA6d3re-~o(y96v$Q$_IJ1jV8+N%{e7ws5}a>4qgs%o%3-t&je4Ft=BlwL*C=%j2*fw~|L<3ePoH`YvA+aea~S6C2g% zn!5uxZmHDHTXXrM(gF6DT~p`Dgm3hCD?D5D``yqJZXs))RZF{@@D^U|y8Hg6j<53? zuf{CRWhNb(g2`4r6>CNPZ5J0Vv0k>c!@OBdo3Acj-HhpOWw)sQe$`y<1byXuc}FLP zFWJa1^qz6|T8q0XzPBZOepkr9*zo92vDLyO@=SBXV)m)``X2aU@Pf^qVRmrgbW!lC*vUFCHP7F(`9`9H$_ zbC_|Nn>%;d=c%8qqPEQ1{r*M9$*g~0HuOzfTVi!3(DWm}?b5}e+O^U0yM-d&YWK5- z{YqW#wE2>B{pG-OUhiM>hdQl}UCtBsDeU)&DSc0bawAs$yq0$*Z}s2eZZliYBByOa zZ7MvTTcS_%g*xd8f114^b5ch2#5HQS3a;_3+cs14yl~L$5=Nm}6E3v0sHGSztoF~i zE?hKo!jqP}Q(8>amKZAba%TFRC^^*T=Hw*2Y3hWlEo;=C=qgU<-0AaTvCyv-EpIzp zYLB=0cDB4xe`2n new_bonds.data - -""" - -# -bonds-ids-atom-pairs bonds_ids_atom_pairs.data \\ - -import sys -#from extract_lammps_data import * -#from nbody_by_type_lib import GenInteractions_str -import ttree_lex -#from ttree_lex import * -from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid - - - -def LookupBondTypes(bond_types, - bond_ids, - bond_pairs, - lines_atoms, - lines_bonds, - lines_bondsbytype, - atom_style, - section_name, - prefix='', - suffix='', - bond_ids_offset=0): - #report_progress = False): - """ - LookupBondTypes() looks up bond types. - - Output: - ...It looks up the corresponding type of each bond and store it in the - "bond_types" list. (If the bond_ids were not specified by the user, - generate them and store them in the bond_ids list.) - - - Input (continued): - This function requires: - ...a list of bonded pairs of atoms - stored in the lines_bonds variable (from the "Data Bond List" - or "Data Bonds AtomId AtomId" sections) - ...and a list of atom types - stored in the lines_atoms variable (from the "Data Atoms" section) - ...and a list of bond-types-as-a-function-of-atom-types - stored in the lines_bondsbytype (from the "Data Bonds By Type" section) - - Generated bond_ids (if applicable) are of the form - prefix + str(number) + suffix - (where "number" begins at bond_ids_offset+1) - - """ - - column_names = AtomStyle2ColNames(atom_style) - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - - atomids = [] - atomtypes = [] - atomids2types = {} - - for iv in range(0, len(lines_atoms)): - line = lines_atoms[iv].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)): - sys.stderr.write("\""+line+"\"\n") - raise(ttree_lex.InputError('Error not enough columns on line '+str(iv+1)+' of \"Atoms\" section.')) - tokens = ttree_lex.SplitQuotedString(line) - atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid]) - atomids.append(atomid) - atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype]) - atomtypes.append(atomtype) - atomids2types[atomid] = atomtype - - - assert(isinstance(bond_ids, list)) - assert(isinstance(bond_types, list)) - assert(isinstance(bond_pairs, list)) - del bond_ids[:] - del bond_types[:] - del bond_pairs[:] - - for ie in range(0, len(lines_bonds)): - - line = lines_bonds[ie].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - - if len(line) == 0: - continue - - tokens = ttree_lex.SplitQuotedString(line) - - if section_name == "Data Bonds AtomId AtomId": - if len(tokens) == 2: - bondid_n = bond_ids_offset + len(bond_ids) + 1 - bond_ids.append(prefix+str(bondid_n)+suffix) - bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]), - ttree_lex.EscCharStrToChar(tokens[1])) ) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.')) - - elif section_name == "Data Bond List": - if len(tokens) == 3: - bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) - bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[1]), - ttree_lex.EscCharStrToChar(tokens[2])) ) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.')) - - else: - raise(ttree_lex.InputError('Internal Error ('+g_program_name+'): Unknown section name: \"'+section_name+'\"')) - - - assert(len(bond_types) == 0) - typepattern_to_coefftypes = [] - - for i in range(0, len(lines_bondsbytype)): - line = lines_bondsbytype[i].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - - if (len(tokens) != 3): - raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Bonds By Type\" section of data file.\n' - 'Offending line:\n'+ - '\"'+line+'\"\n' - 'Expected 3 columns\n')) - - coefftype = ttree_lex.EscCharStrToChar(tokens[0]) - typepattern = [] - - for typestr in tokens[1:]: - if ((len(typestr) >= 2) and - (typestr[0] == '/') and (typestr[-1] == '/')): - regex_str = typestr[1:-1] - typepattern.append( re.compile(regex_str) ) - else: - typepattern.append(ttree_lex.EscCharStrToChar(typestr)) - - typepattern_to_coefftypes.append([typepattern, coefftype]) - - - - assert(len(bond_ids) == len(bond_pairs)) - - for ie in range(0,len(bond_ids)): - bond_types.append(None) - - for ie in range(0, len(bond_ids)): - bondid = bond_ids[ie] - (atomid1, atomid2) = bond_pairs[ie] - - if atomid1 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"'+atomid1+'\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"'+atomid1+'\"\n') - - if atomid2 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"'+atomid2+'\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"'+atomid2+'\"\n') - - atomtype1 = atomids2types[atomid1] - atomtype2 = atomids2types[atomid2] - - for typepattern, coefftype in typepattern_to_coefftypes: - - # use string comparisons to check if atom types match the pattern - if (ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern) or - ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern)): - # ("MatchesAll()" defined in "ttree_lex.py") - - bond_types[ie] = coefftype - - for ie in range(0, len(bond_ids)): - if not bond_types[ie]: - (atomid1, atomid2) = bond_pairs[ie] - atomtype1 = atomids2types[atomid1] - atomtype2 = atomids2types[atomid2] - raise ttree_lex.InputError('Error: No bond types defined for the bond between\n' - ' atoms '+atomid1+' (type '+atomtype1+')\n' - ' and '+atomid2+' (type '+atomtype2+')\n') - - - - -if __name__ == "__main__": - - g_program_name = __file__.split('/')[-1] # = 'nbody_by_type.py' - g_date_str = '2015-11-09' - g_version_str = '0.11' - - ####### Main Code Below: ####### - sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ') - if sys.version < '3': - sys.stderr.write(' (python version < 3)\n') - else: - sys.stderr.write('\n') - - try: - fname_atoms = None - fname_bond_list = None - fname_bondsbytype = None - section_name = 'Data Bond List' # (This will be replaced later.) - atom_style = 'full' - prefix='' - suffix='' - bond_lack_types = False - - argv = [arg for arg in sys.argv] - - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-?') or - (argv[i].lower() == '--?') or - (argv[i].lower() == '-help') or - (argv[i].lower() == '-help')): - if i+1 >= len(argv): - sys.stdout.write(man_page_text+'\n') - sys.exit(0) - - elif argv[i].lower() == '-atoms': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Atoms" section of a LAMMPS data file.\n') - fname_atoms = argv[i+1] - del(argv[i:i+2]) - - elif argv[i].lower() == '-bonds': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Bonds" section of a LAMMPS data file.\n') - fname_bond_list = argv[i+1] - del(argv[i:i+2]) - - elif argv[i].lower() == '-bond-list': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n') - #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - # ' text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n') - fname_bond_list = argv[i+1] - section_name = "Data Bond List" - del(argv[i:i+2]) - - elif argv[i].lower() == '-bondsbytype': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n') - - #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n' - # ' text which might appear in the "'+section_name+' By Type" section\n' - # ' of a LAMMPS data file.\n') - fname_bondsbytype = argv[i+1] - del(argv[i:i+2]) - - elif ((argv[i].lower() == '-atom-style') or - (argv[i].lower() == '-atom_style')): - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n' - ' (Or single quoted string which includes a space-separated\n' - ' list of column names.)\n') - atom_style = argv[i+1] - del(argv[i:i+2]) - - elif argv[i].lower() == '-prefix': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a prefix string\n' - ' (a string you want to appear to the left of the integer\n' - ' which counts the bonded interactions you have generated.)\n') - prefix = argv[i+1] - del(argv[i:i+2]) - - elif argv[i].lower() == '-suffix': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a suffix string\n' - ' (a string you want to appear to the right of the integer\n' - ' which counts the bonded interactions you have generated.)\n') - prefix = argv[i+1] - del(argv[i:i+2]) - - elif argv[i][0] == '-': - raise ttree_lex.InputError('Error('+g_program_name+'):\n' - 'Unrecognized command line argument \"'+argv[i]+'\"\n') - else: - i += 1 - - if len(argv) != 1: - # if there are more than 2 remaining arguments, - problem_args = ['\"'+arg+'\"' for arg in argv[1:]] - raise ttree_lex.InputError('Syntax Error('+g_program_name+'):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' '+(' '.join(problem_args))+'\n\n' - ' (The actual problem may be earlier in the argument list.)\n') - - bond_types = [] - bond_ids = [] - bond_pairs = [] - - fatoms = open(fname_atoms, 'r') - fbonds = open(fname_bond_list, 'r') - fbondsbytype = open(fname_bondsbytype, 'r') - lines_atoms = fatoms.readlines() - lines_bonds = fbonds.readlines() - lines_bondsbytype = fbondsbytype.readlines() - fatoms.close() - fbonds.close() - fbondsbytype.close() - - LookupBondTypes(bond_types, - bond_ids, - bond_pairs, - lines_atoms, - lines_bonds, - lines_bondsbytype, - atom_style, - section_name, - prefix='', - suffix='') - - assert(len(bond_types) == len(bond_ids) == len(bond_pairs)) - - ie=0 - N = len(bond_types) - for ie in range(0, N): - sys.stdout.write(bond_ids[ie] + ' ' + - bond_types[ie] + ' ' + - bond_pairs[ie][0] + ' ' + - bond_pairs[ie][1] + '\n') - - - except (ValueError, ttree_lex.InputError) as err: - sys.stderr.write('\n'+str(err)+'\n') - sys.exit(-1) - diff --git a/tools/moltemplate/src/chargepairs_by_type.py b/tools/moltemplate/src/chargepairs_by_type.py deleted file mode 100644 index 3de8131141..0000000000 --- a/tools/moltemplate/src/chargepairs_by_type.py +++ /dev/null @@ -1,389 +0,0 @@ -#!/usr/bin/env python - -# Author: Andrew Jewett (jewett.aij at g mail) -# http://www.chem.ucsb.edu/~sheagroup -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2011, Regents of the University of California -# All rights reserved. - -""" - chargepairs_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS) - data file containing bonded many-body interactions by atom type - (and bond type), and generates a list of atom charges in LAMMPS input - script format consistent with those types (to the standard out). - - Typical Usage: - - chargepairs_by_type.py -atoms atoms.data \\ - -bonds bonds.data \\ - -chargepairsbytype chargepairs_by_type.data \\ - > list_of_atom_charges.in - -""" - -# -bonds-ids-atom-pairs bonds_ids_atom_pairs.data \\ - -import sys -from collections import defaultdict -#from extract_lammps_data import * -#from nbody_by_type_lib import GenInteractions_str -import ttree_lex -#from ttree_lex import * -from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid - - - -def LookupChargePairs(chargebyatomid, - #bond_ids, - #bond_pairs, - lines_atoms, - lines_bonds, - lines_bond_list, - lines_chargepairsbytype, - atom_style, - section_name, - prefix='', - suffix=''): - #bond_ids_offset=0): - #report_progress = False): - """ - LookupChargePairs() looks up partial-charge pair contributions from the - types of atoms participating in a bond. - - Output: - ...It looks up the corresponding change in the partial charges for - each pair of atoms and stores this in the "chargebyatomid" dictionary. - - Input (continued): - This function requires: - ...a list of bonded pairs of atoms - stored in the lines_bonds variable (from the "Data Bond List" - or "Data Bonds AtomId AtomId" sections) - ...and a list of atom types - stored in the lines_atoms variable (from the "Data Atoms" section) - - ...and a list of charge-pairs-as-a-function-of-atom-types - stored in the lines_chargepairsbytype (from the "Data Bonds By Type" section) - - """ - - column_names = AtomStyle2ColNames(atom_style) - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - - atomids = [] - atomtypes = [] - atomids2types = {} - - for iv in range(0, len(lines_atoms)): - line = lines_atoms[iv].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)): - sys.stderr.write("\""+line+"\"\n") - raise(ttree_lex.InputError('Error not enough columns on line '+str(iv+1)+' of \"Atoms\" section.')) - tokens = ttree_lex.SplitQuotedString(line) - atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid]) - atomids.append(atomid) - atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype]) - atomtypes.append(atomtype) - atomids2types[atomid] = atomtype - - - #assert(isinstance(bond_ids, list)) - #assert(isinstance(bond_types, list)) - #assert(isinstance(bond_pairs, list)) - #del bond_ids[:] - #del bond_types[:] - #del bond_pairs[:] - bond_pairs = [] - - for ie in range(0, len(lines_bond_list)): - line = lines_bond_list[ie].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) == 0: - continue - tokens = ttree_lex.SplitQuotedString(line) - if len(tokens) == 3: - #bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) - bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[1]), - ttree_lex.EscCharStrToChar(tokens[2])) ) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.')) - - - for ie in range(0, len(lines_bonds)): - line = lines_bonds[ie].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) == 0: - continue - tokens = ttree_lex.SplitQuotedString(line) - if len(tokens) == 4: - #bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) - #bond_types.append(ttree_lex.EscCharStrToChar(tokens[1])) - bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[2]), - ttree_lex.EscCharStrToChar(tokens[3])) ) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.')) - - - - #for ie in range(0, len(lines_bonds_atomid_atomid)): - # line = lines_bonds_atomid_atomid[ie].strip() - # if '#' in line: - # icomment = line.find('#') - # line = (line[:icomment]).strip() - # if len(line) == 0: - # continue - # tokens = ttree_lex.SplitQuotedString(line) - # if len(tokens) == 2: - # #bondid_n = bond_ids_offset + len(bond_ids) + 1 - # #bond_ids.append(prefix+str(bondid_n)+suffix) - # bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]), - # ttree_lex.EscCharStrToChar(tokens[1])) ) - # else: - # raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.')) - - - - assert(len(bond_types) == 0) - typepattern_to_chargepairs = [] - warning_unassigned_chargepairs = None - - for i in range(0, len(lines_chargepairsbytype)): - line = lines_chargepairsbytype[i].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - - if (len(tokens) != 4): - raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Charge Pairs By Type\" section of data file.\n' - 'Offending line:\n'+ - '\"'+line+'\"\n' - 'Expected 4 columns\n')) - - chargepair = (float(tokens[2]), - float(tokens[3])) - - typepattern = [] - - for typestr in tokens[:2]: - if ((len(typestr) >= 2) and - (typestr[0] == '/') and (typestr[-1] == '/')): - regex_str = typestr[1:-1] - typepattern.append( re.compile(regex_str) ) - else: - typepattern.append(ttree_lex.EscCharStrToChar(typestr)) - - typepattern_to_chargepairs.append([typepattern, chargepair]) - - - for atomid1, atomid2 in bond_pairs: - - if atomid1 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"'+atomid1+'\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"'+atomid1+'\"\n') - - if atomid2 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"'+atomid2+'\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"'+atomid2+'\"\n') - - - atomtype1 = atomids2types[atomid1] - atomtype2 = atomids2types[atomid2] - - for typepattern, chargepair in typepattern_to_chargepairs: - # use string comparisons to check if atom types match the pattern - if ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern): - # ("MatchesAll()" defined in "ttree_lex.py") - chargebyatomid[atomid1] += chargepair[0] - chargebyatomid[atomid2] += chargepair[1] - elif ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern): - chargebyatomid[atomid1] += chargepair[1] - chargebyatomid[atomid2] += chargepair[0] - else: - if not warning_unassigned_chargepairs: - warning_unassigned_chargepairs = (atomid1, atomid2) - - - if warning_unassigned_chargepairs: - sys.stderr.write('---------------------------------------------------------------------------\n' - 'Warning: bonds found between atoms with no partial-charge rules.\n' - ' This means that somewhere you are using a force-field\n' - ' which assigns atomic charge according to the bonds these atoms\n' - ' participate in, AND at least one pair of bonded atoms does NOT have\n' - ' a rule defined to assign charges to that pair of atoms.\n' - ' This can happen if there is a problem with the force-field file\n' - ' OR if you are defining the charges for these atoms manually\n' - ' In the later case, it is not a problem.\n' - ' The first bond with this problem is between this pair of atoms:\n' - ' '+str(warning_unassigned_chargepairs[0])+'\n' - ' '+str(warning_unassigned_chargepairs[1])+'\n' - '---------------------------------------------------------------------------\n') - - - - - -if __name__ == "__main__": - - g_program_name = __file__.split('/')[-1] # = 'nbody_by_type.py' - g_date_str = '2016-10-16' - g_version_str = '0.11' - - ####### Main Code Below: ####### - sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ') - if sys.version < '3': - sys.stderr.write(' (python version < 3)\n') - else: - sys.stderr.write('\n') - - try: - fname_atoms = None - fname_bonds = None - fname_bond_list = None - fname_chargepairsbytype = None - section_name = 'Data Bond List' # (This will be replaced later.) - atom_style = 'full' - prefix='' - suffix='' - bond_lack_types = False - - argv = [arg for arg in sys.argv] - - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-?') or - (argv[i].lower() == '--?') or - (argv[i].lower() == '-help') or - (argv[i].lower() == '-help')): - if i+1 >= len(argv): - sys.stdout.write(man_page_text+'\n') - sys.exit(0) - - elif argv[i].lower() == '-atoms': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Atoms" section of a LAMMPS data file.\n') - fname_atoms = argv[i+1] - del(argv[i:i+2]) - - elif argv[i].lower() == '-bonds': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Bonds" section of a LAMMPS data file.\n') - fname_bonds = argv[i+1] - del(argv[i:i+2]) - - elif argv[i].lower() == '-bond-list': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n') - #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - # ' text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n') - fname_bond_list = argv[i+1] - section_name = "Data Bond List" - del(argv[i:i+2]) - - elif ((argv[i].lower() == '-chargepairsbytype') or - (argv[i].lower() == '-chargepairs-by-type') or - (argv[i].lower() == '-charge-pairs-by-type')): - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n') - - #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n' - # ' text which might appear in the "'+section_name+' By Type" section\n' - # ' of a LAMMPS data file.\n') - fname_chargepairsbytype = argv[i+1] - del(argv[i:i+2]) - - elif ((argv[i].lower() == '-atom-style') or - (argv[i].lower() == '-atom_style')): - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n' - ' (Or single quoted string which includes a space-separated\n' - ' list of column names.)\n') - atom_style = argv[i+1] - del(argv[i:i+2]) - - elif argv[i][0] == '-': - raise ttree_lex.InputError('Error('+g_program_name+'):\n' - 'Unrecognized command line argument \"'+argv[i]+'\"\n') - else: - i += 1 - - if len(argv) != 1: - # if there are more than 2 remaining arguments, - problem_args = ['\"'+arg+'\"' for arg in argv[1:]] - raise ttree_lex.InputError('Syntax Error('+g_program_name+'):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' '+(' '.join(problem_args))+'\n\n' - ' (The actual problem may be earlier in the argument list.)\n') - - bond_types = [] - fatoms = open(fname_atoms, 'r') - lines_bonds = [] - lines_bond_list = [] - fbonds = fbond_list = None - try: - if fname_bonds != None: - fbonds = open(fname_bonds, 'r') - lines_bonds = fbonds.readlines() - fbonds.close() - except IOError: - pass - try: - if fname_bond_list != None: - fbond_list = open(fname_bond_list, 'r') - lines_bond_list = fbond_list.readlines() - fbond_list.close() - except IOError: - pass - if ((len(lines_bonds) == 0) and (len(lines_bond_list) == 0)): - sys.stderr.write('Error('+g_program_name+'): No bonds defined for this system\n' - ' (This error may be a bug in moltemplate.)\n') - fchargepairsbytype = open(fname_chargepairsbytype, 'r') - lines_atoms = fatoms.readlines() - - lines_chargepairsbytype = fchargepairsbytype.readlines() - fatoms.close() - fchargepairsbytype.close() - chargebyatomid = defaultdict(float) - - LookupChargePairs(chargebyatomid, - lines_atoms, - lines_bonds, - lines_bond_list, - lines_chargepairsbytype, - atom_style, - section_name) - - for atomid, charge in chargebyatomid.items(): - sys.stdout.write(' set atom ' + str(atomid) + - ' charge ' + str(charge) + '\n') - - except (ValueError, ttree_lex.InputError) as err: - sys.stderr.write('\n'+str(err)+'\n') - sys.exit(-1) - diff --git a/tools/moltemplate/src/dump2data.py b/tools/moltemplate/src/dump2data.py deleted file mode 100644 index 25c73219dd..0000000000 --- a/tools/moltemplate/src/dump2data.py +++ /dev/null @@ -1,1290 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -""" -dump2data.py - -Extract dynamical degrees of freedom from a lammps DUMP file (from the stdin) -and construct a new DATA file (to the stdout). -A reference DATA file is needed (argument). - - basic usage -./dump2data.py orig_file.data < dump.lammpstrj > new_file.data - (This extract last frame, uses "full" atom_style.) - - options: -./dump2data.py [-t t -atomstyle style] orig.data < dump.lammpstrj > new.data - -""" - -# Authors: Andrew Jewett -# License: New BSD License -# Copyright (c) 2014 -# All rights reserved. - - -import sys -from collections import defaultdict -from operator import itemgetter, attrgetter - - -class InputError(Exception): - def __init__(self, err_msg): - self.err_msg = err_msg - def __str__(self): - return self.err_msg - - -def ErrorLeader(infile, lineno): - return '\"'+infile+'\", line '+str(lineno)+': ' - - -class MiscSettings(object): - def __init__(self): - self.tstart = None - self.tstop = None - self.timestep_str = '' - self.last_frame = False - self.center_frame = False - self.output_format = 'data' - self.input_format = 'dump' - self.multi = True - self.skip_interval = 1 - self.scale = None - - -class AtomStyleSettings(object): - def __init__(self): - # The following new member data indicate which columns store - # LAMMPS-specific information. - # The next 6 members store keep track of the different columns - # of the "Atoms" section of a LAMMPS data file: - self.column_names = [] #<--A list of column names (optional) - self.i_coords=[] #<--A triplet of integers indicating which columns store coordinate data - #self.ii_coords= [] #<--A list of triplets of column indexes storing coordinate data - self.ii_vects=[] #<--A list of triplets of column indexes storing directional data - # (such as dipole or ellipsoid orientations) - self.i_atomid=None #<--An integer indicating which column has the atomid - self.i_atomtype=None #<--An integer indicating which column has the atomtype - self.i_molid=None #<--An integer indicating which column has the molid, if applicable - - - -class DataSettings(AtomStyleSettings): - def __init__(self): - AtomStyleSettings.__init__(self) - self.contents = '' - self.file_name = '' - - - -# Atom Styles in LAMMPS as of 2011-7-29 -g_style_map = {'angle': ['atom-ID','molecule-ID','atom-type','x','y','z'], - 'atomic': ['atom-ID','atom-type','x','y','z'], - 'bond': ['atom-ID','molecule-ID','atom-type','x','y','z'], - 'charge': ['atom-ID','atom-type','q','x','y','z'], - 'colloid': ['atom-ID','atom-type','x','y','z'], - 'dipole': ['atom-ID','atom-type','q','x','y','z','mux','muy','muz'], - 'electron': ['atom-ID','atom-type','q','spin','eradius','x','y','z'], - 'ellipsoid':['atom-ID','atom-type','x','y','z','quatw','quati','quatj','quatk'], - 'full': ['atom-ID','molecule-ID','atom-type','q','x','y','z'], - 'granular': ['atom-ID','atom-type','diameter','density','x','y','z'], - 'molecular':['atom-ID','molecule-ID','atom-type','x','y','z'], - 'peri': ['atom-ID','atom-type','volume','density','x','y','z'], - 'hybrid': ['atom-ID','atom-type','x','y','z']} - - - - -def AtomStyle2ColNames(atom_style_string): - - atom_style_string = atom_style_string.strip() - if len(atom_style_string) == 0: - raise InputError('Error(dump2data): Invalid atom_style\n' - ' (The atom_style command was followed by an empty string.)\n') - atom_style_args = atom_style_string.split() - atom_style = atom_style_args[0] - - hybrid_args = atom_style_args[1:] - if (atom_style not in g_style_map): - if (len(atom_style_args) >= 2): - # If the atom_style_string includes at least 2 words, then we - # interpret this as a list of the individual column names - return atom_style_args - else: - raise InputError('Error(dump2data): Unrecognized atom_style: \"'+atom_style+'\"\n') - - if (atom_style != 'hybrid'): - return g_style_map[atom_style] - else: - column_names = ['atom-ID','atom-type','x','y','z'] - if (len(hybrid_args)==0): - raise InputError('Error(dump2data): atom_style hybrid must be followed by a sub_style.\n') - for sub_style in hybrid_args: - if (sub_style not in g_style_map): - raise InputError('Error(dump2data): Unrecognized atom_style: \"'+sub_style+'\"\n') - for cname in g_style_map[sub_style]: - if cname not in column_names: - column_names.append(cname) - - return column_names - - -def ColNames2AidAtypeMolid(column_names): - # Because of the diversity of ways that these - # numbers are referred to in the LAMMPS documentation, - # we have to be flexible and allow the user to refer - # to these quantities in a variety of ways. - # Hopefully this covers everything: - - i_atomid = None - if 'atom-ID' in column_names: - i_atomid = column_names.index('atom-ID') - elif 'atom−ID' in column_names: # (− is the character used in the manual) - i_atomid = column_names.index('atom−ID') - elif 'atomID' in column_names: - i_atomid = column_names.index('atomID') - elif 'atomid' in column_names: - i_atomid = column_names.index('atomid') - elif 'id' in column_names: - i_atomid = column_names.index('id') - elif 'atom' in column_names: - i_atomid = column_names.index('atom') - elif '$atom' in column_names: - i_atomid = column_names.index('$atom') - else: - raise InputError('Error(dump2data): List of column names lacks an \"atom-ID\"\n') - - i_atomtype = None - if 'atom-type' in column_names: - i_atomtype = column_names.index('atom-type') - elif 'atom−type' in column_names: # (− hyphen character used in manual) - i_atomtype = column_names.index('atom−type') - elif 'atomtype' in column_names: - i_atomtype = column_names.index('atomtype') - elif 'type' in column_names: - i_atomtype = column_names.index('type') - elif '@atom' in column_names: - i_atomtype = column_names.index('@atom') - else: - raise InputError('Error(dump2data): List of column names lacks an \"atom-type\"\n') - - i_molid = None - if 'molecule-ID' in column_names: - i_molid = column_names.index('molecule-ID') - elif 'molecule−ID' in column_names: # (− hyphen character used in manual) - i_molid = column_names.index('molecule−ID') - elif 'moleculeID' in column_names: - i_molid = column_names.index('moleculeID') - elif 'moleculeid' in column_names: - i_molid = column_names.index('moleculeid') - elif 'molecule' in column_names: - i_molid = column_names.index('molecule') - elif 'molID' in column_names: - i_molid = column_names.index('molID') - elif 'molid' in column_names: - i_molid = column_names.index('molid') - elif 'mol' in column_names: - i_molid = column_names.index('mol') - elif '$mol' in column_names: - i_molid = column_names.index('$mol') - else: - pass # some atom_types do not have a valid molecule-ID - - return i_atomid, i_atomtype, i_molid - - - -def ColNames2Coords(column_names): - """ Which of the columns correspond to coordinates - which must be transformed using rigid-body - (affine: rotation + translation) transformations? - This function outputs a list of lists of triplets of integers. - - """ - i_x = None - i_y = None - i_z = None - if 'x' in column_names: - i_x = column_names.index('x') - if 'y' in column_names: - i_y = column_names.index('y') - if 'z' in column_names: - i_z = column_names.index('z') - if (((i_x != None) != (i_y != None)) or - ((i_y != None) != (i_z != None)) or - ((i_z != None) != (i_x != None))): - raise InputError('Error(dump2data): columns must include \"x\", \"y\", and \"z\".\n') - return [[i_x, i_y, i_z]] - - -def ColNames2Vects(column_names): - """ Which of the columns correspond to coordinates - which must be transformed using rotations? - Some coordinates like dipole moments and - ellipsoid orientations should only be rotated - (not translated). - This function outputs a list of lists of triplets of integers. - - """ - vects = [] - i_mux = None - i_muy = None - i_muz = None - if 'mux' in column_names: - i_mux = column_names.index('mux') - if 'muy' in column_names: - i_muy = column_names.index('muy') - if 'muz' in column_names: - i_muz = column_names.index('muz') - if (((i_mux != None) != (i_muy != None)) or - ((i_muy != None) != (i_muz != None)) or - ((i_muz != None) != (i_mux != None))): - raise InputError('Error(dump2data): custom atom_style list must define mux, muy, and muz or none.\n') - if i_mux != None: - vects.append([i_mux, i_muy, i_muz]) - i_quati = None - i_quatj = None - i_quatk = None - if 'quati' in column_names: - i_quati = column_names.index('quati') - if 'quatj' in column_names: - i_quatj = column_names.index('quatj') - if 'quatk' in column_names: - i_quatk = column_names.index('quatk') - if (((i_quati != None) != (i_quatj != None)) or - ((i_quatj != None) != (i_quatk != None)) or - ((i_quatk != None) != (i_quati != None))): - raise InputError('Error(dump2data): custom atom_style list must define quati, quatj, and quatk or none.\n') - if i_quati != None: - vects.append([i_quati, i_quatj, i_quatk]) - return vects - - - - - -def ParseArgs(argv, - misc_settings, - data_settings, - warning_strings=None): - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by this program. - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-atomstyle') or - (argv[i].lower() == '-atom_style') or - (argv[i].lower() == '-atom-style')): - in_init = [] - if i+1 >= len(argv): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by a an atom_style name.\n' - ' (Or single quoted string which includes a space-separated\n' - ' list of column names.)\n') - data_settings.column_names = AtomStyle2ColNames(argv[i+1]) - sys.stderr.write(' \"Atoms\" column format:\n') - sys.stderr.write(' '+(' '.join(data_settings.column_names))+'\n') - - # ColNames2Coords() and ColNames2Vects() generate lists of - # triplets of integers, storing the column numbers containing - # x, y, and z coordinate values, and vx,vy,vz direction vectors. - data_settings.ii_vects = ColNames2Vects(data_settings.column_names) - ii_coords = ColNames2Coords(data_settings.column_names) - # This program assumes that there is only one coordinate triplet - # (x,y,z) for each atom. Hence we assume that len(ii_coords)==1 - assert(len(ii_coords) == 1) - data_settings.i_coords = ii_coords[0] - - # Now figure out which columns correspond to atomid, atomtype, molid - data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid(data_settings.column_names) - del(argv[i:i+2]) - - elif (argv[i].lower() == '-icoord'): - if i+1 >= len(argv): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers\n' - ' corresponding to column numbers for coordinates in\n' - ' the \"Atoms\" section of a LAMMPS data file.\n') - ilist = argv[i+1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers.\n' - ' This is usually a list of 3 intebers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - - #ii_coords = [] - #for i in range(0, len(ilist)/3): - # cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1] - # ii_coords.append(cols) - #if ((len(ii_coords) != 0) or (len(ii_coords[0]) != 3)): - # raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n') - - data_settings.i_coords = ilist - if (len(i_coords) != 3): - raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n') - - data_settings.i_coords = ii_coords[0] - - del(argv[i:i+2]) - - elif (argv[i].lower() == '-ivect'): - if i+1 >= len(argv): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers\n' - ' corresponding to column numbers for direction vectors in\n' - ' the \"Atoms\" section of a LAMMPS data file.\n') - ilist = argv[i+1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers.\n' - ' This is usually a list of 3 intebers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - - data_settings.ii_vects = [] - for i in range(0, len(ilist)/3): - cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1] - setting.ii_vects.append(cols) - # This should override any earlier settings as a result of the - # -atomstyle argument. So you can specify a custom list of column - # names using -atomstyle "list of column names", and then afterwards - # specify which of these columns correspond to direction vectors - # using the "-ivect" command line argument later on. - # This way, in theory you should be able to read columns from - # new custom atom-styles that have not been invented yet. - # (Although I haven't tested this.) - - del(argv[i:i+2]) - # i_atomid is not really needed for this program, but I load it anyway - elif ((argv[i].lower() == '-iatomid') or - (argv[i].lower() == '-iid') or - (argv[i].lower() == '-iatom-id')): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"Atoms\" section of a\n' - ' LAMMPS data file contains the atom id number (typically 1).\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomid = int(argv[i+1])-1 - del(argv[i:i+2]) - # i_atomtype is not really needed for this program, but I load it anyway - elif ((argv[i].lower() == '-iatomtype') or - (argv[i].lower() == '-itype') or - (argv[i].lower() == '-iatom-type')): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"Atoms\" section of a\n' - ' LAMMPS data file contains the atom type.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomtype = int(argv[i+1])-1 - del(argv[i:i+2]) - # i_molid is not really needed for this program, but I load it anyway - elif ((argv[i].lower() == '-imolid') or - (argv[i].lower() == '-imol') or - (argv[i].lower() == '-imol-id') or - (argv[i].lower() == '-imoleculeid') or - (argv[i].lower() == '-imolecule-id')): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"Atoms\" section of a\n' - ' LAMMPS data file contains the molecule id number.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - del(argv[i:i+2]) - # Which frame do we want? - elif (argv[i].lower() == '-t'): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer indicating\n' - ' the frame you want to extract from the dump file (trajectory).\n' - ' This integer should match the timestep corresponding to the frame\n' - ' whose coordinates you wish to extract.\n') - misc_settings.timestep_str = argv[i+1] - del(argv[i:i+2]) - misc_settings.multi = False - misc_settings.last_frame = False - - elif (argv[i].lower() == '-tstart'): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer indicating\n' - ' the first frame you want to extract from the dump file (trajectory).\n' - ' This integer should match the timestep corresponding to the frame\n' - ' (after which) you wish to extract coordinates.\n') - misc_settings.tstart = float(argv[i+1]) - del(argv[i:i+2]) - misc_settings.multi = True - - elif (argv[i].lower() == '-tstop'): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an number indicating\n' - ' the first frame you want to extract from the dump file (trajectory).\n' - ' Frames after this timestep will be ignored.\n') - misc_settings.tstop = float(argv[i+1]) - del(argv[i:i+2]) - misc_settings.multi = True - - elif (argv[i].lower() == '-center'): - misc_settings.center_frame = True - del(argv[i:i+1]) - - elif ((argv[i].lower() == '-raw') or (argv[i].lower() == '-rawout')): - misc_settings.output_format = 'raw' - del(argv[i:i+1]) - - elif (argv[i].lower() == '-rawin'): - misc_settings.input_format = 'raw' - misc_settings.multi = False - del(argv[i:i+1]) - - elif ((argv[i].lower() == '-xyz') or (argv[i].lower() == '-xyzout')): - misc_settings.output_format = 'xyz' - del(argv[i:i+1]) - - elif (argv[i].lower() == '-xyzin'): - misc_settings.input_format = 'xyz' - misc_settings.multi = False - del(argv[i:i+1]) - - elif (argv[i].lower() == '-multi'): - misc_settings.multi = True - del(argv[i:i+1]) - - elif (argv[i].lower() == '-last'): - misc_settings.last_frame = True - misc_settings.multi = False - del(argv[i:i+1]) - - elif (argv[i].lower() == '-interval'): - misc_settings.skip_interval = int(argv[i+1]) - del(argv[i:i+2]) - - elif (argv[i].lower() == '-scale'): - misc_settings.scale = float(argv[i+1]) - del(argv[i:i+2]) - - elif ((argv[i][0] == '-') and (__name__ == "__main__")): - raise InputError('Error(dump2data): Unrecognized command line argument \"'+argv[i]+'\"\n') - else: - i += 1 - - usage_examples = \ -""" Typical usage: -dump2data.py orig_file.data < dump.lammpstrj > new_file.data - (This extracts last frame, uses "full" atom_style.) - Additional options: -dump2data.py -t t -atomstyle style orig.data < dump.lammpstrj > new.data -""" - - #if __name__ == "__main__": - - if (len(argv) > 2): - # if there are more than 2 remaining arguments, - # AND - # no other function will process the remaining argument list - # (ie. if __name__ == "__main__") - # THEN - raise InputError(' ----\n' - 'ERROR(dump2data): You have too many arguments (or unrecognized arguments):\n' - ' \"'+(' '.join(argv))+'\"\n' - ' ----\n' - +usage_examples) - elif (len(argv) < 2): - if misc_settings.output_format == 'data': - raise InputError(' ----\n' - 'ERROR(dump2data): Problem with argument list:\n' - ' Expected a LAMMPS .data file as an argument.\n' - ' ----\n' - +usage_examples) - else: - in_data_file = open(argv[1], 'r') - data_settings.file_name = argv[1]; - data_settings.contents = in_data_file.readlines() - in_data_file.close() - - #end of if-then statement for "if __name__ == "__main__"" - - if len(data_settings.i_coords) == 0: - if warning_strings != None: - warning_strings.append('WARNING(dump2data): atom_style unknown. (Use -atomstyle style. Assuming \"full\")') - warn_atom_style_unspecified = True - # The default atom_style is "full" - data_settings.column_names = AtomStyle2ColNames('full') - ii_coords = ColNames2Coords(data_settings.column_names) - # This program assumes that there is only one coordinate triplet - # (x,y,z) for each atom. Hence we assume that len(ii_coords)==1 - assert(len(ii_coords) == 1) - data_settings.i_coords = ii_coords[0] - data_settings.ii_vects = ColNames2Vects(data_settings.column_names) - data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid(data_settings.column_names) - - ### sys.stderr.write('########################################################\n' - ### '## WARNING: atom_style unspecified ##\n' - ### '## --> \"Atoms\" column data has an unknown format. ##\n' - ### '## Assuming atom_style = \"full\" ##\n' - ### '########################################################\n' - ### '## To specify the \"Atoms\" column format you can: ##\n' - ### '## 1) Use the -atom_style \"STYLE\" argument ##\n' - ### '## where \"STYLE\" is a string indicating a LAMMPS ##\n' - ### '## atom_style, including hybrid styles.(Standard ##\n' - ### '## atom styles defined in 2011 are supported.) ##\n' - ### '## 2) Use the -atom_style \"COL_LIST\" argument ##\n' - ### '## where \"COL_LIST" is a quoted list of strings ##\n' - ### '## indicating the name of each column. ##\n' - ### '## Names \"x\",\"y\",\"z\" are interpreted as ##\n' - ### '## atomic coordinates. \"mux\",\"muy\",\"muz\" ##\n' - ### '## and \"quati\",\"quatj\",\"quatk\" are ##\n' - ### '## interpreted as direction vectors. ##\n' - ### '## 3) Use the -icoord \"cx cy cz...\" argument ##\n' - ### '## where \"cx cy cz\" is a list of integers ##\n' - ### '## indicating the column numbers for the x,y,z ##\n' - ### '## coordinates of each atom. ##\n' - ### '## 4) Use the -ivect \"cmux cmuy cmuz...\" argument ##\n' - ### '## where \"cmux cmuy cmuz...\" is a list of ##\n' - ### '## integers indicating the column numbers for ##\n' - ### '## the vector that determines the direction of a ##\n' - ### '## dipole or ellipsoid (ie. a rotateable vector).##\n' - ### '## (More than one triplet can be specified. The ##\n' - ### '## number of entries must be divisible by 3.) ##\n' - ### '## 5) Include a ##\n' - ### '## write(\"in_init.txt\"){atom_style ...} ##\n' - ### '## statement in your .ttree file. ##\n' - ### '########################################################\n') - - - - -def GetIntAtomID(pair): - return int(pair[0]) - - - -def WriteFrameToData(out_file, - descr_str, - misc_settings, - data_settings, - natoms, - coords, - coords_ixiyiz, - vects, - velocities, - atomtypes, - molids, - xlo_str, xhi_str, - ylo_str, yhi_str, - zlo_str, zhi_str, - xy_str, xz_str, yz_str): - - """ - Open a data file. Read the LAMMPS DATA file line by line. - When the line contains information which is also in the dump file, - replace that information with information from the dump file. - (Information from a dump file is stored in the arguments to this function.) - The resulting file also has LAMMPS DATA format. - - """ - - section = '' - firstline = True - for line in data_settings.contents: - ic = line.find('#') - if ic != -1: - line = line[:ic] - line = line.strip() - - if firstline: # Construct a new descriptive header line: - if descr_str != None: - line = descr_str - firstline = False - - if (len(line) > 0): - # The initial section (section='') is assumed to be - # the "LAMMPS Description" section. This is where the - # box boundaries are specified. - if section == '': - tokens = line.split() - if ((len(tokens) >= 2) and - ((tokens[-2] == 'xlo') and (tokens[-1] == 'xhi')) and - ((xlo_str != None) and (xhi_str != None))): - tokens[0] = xlo_str - tokens[1] = xhi_str - line = ' '.join(tokens) - elif ((len(tokens) >= 2) and - ((tokens[-2] == 'ylo') and (tokens[-1] == 'yhi')) and - ((ylo_str != None) and (yhi_str != None))): - tokens[0] = ylo_str - tokens[1] = yhi_str - line = ' '.join(tokens) - elif ((len(tokens) >= 2) and - ((tokens[-2] == 'zlo') and (tokens[-1] == 'zhi')) and - ((zlo_str != None) and (zhi_str != None))): - tokens[0] = zlo_str - tokens[1] = zhi_str - line = ' '.join(tokens) - elif ((len(tokens) >= 3) and - ((tokens[-3] == 'xy') and - (tokens[-2] == 'xz') and - (tokens[-1] == 'yz')) and - ((xy_str != None) and - (xz_str != None) and - (yz_str != None))): - tokens[0] = xy_str - tokens[1] = xz_str - tokens[2] = yz_str - line = ' '.join(tokens) - if (line in set(['Masses', 'Velocities', 'Atoms', - 'Bond Coeffs', 'Angle Coeffs', - 'Dihedral Coeffs', 'Improper Coeffs', - 'Bonds', 'Angles', 'Dihedrals', 'Impropers'])): - section = line - else: - if (section == 'Atoms'): - tokens = line.split() - atomid = tokens[0] - - # update the atomtype and molID - # (which may change during the simulation) - if atomtypes: - tokens[data_settings.i_atomtype] = atomtypes[atomid] - if molids and data_settings.i_molid: - tokens[data_settings.i_molid] = molids[atomid] - - if atomid in coords: - # Loop over all of the vector degrees of - # freedom of the particle, excluding coords - # (for example: mu_x, mu_y, mu_z, - # or quat_i, quat_j, quat_k) - # In principle, depending on the atom_style, - # there could be multiple vectors per atom. - for I in range(0,len(data_settings.ii_vects)): - vxvyvz = vects[atomid][I] - i_vx = data_settings.ii_vects[I][0] - i_vy = data_settings.ii_vects[I][1] - i_vz = data_settings.ii_vects[I][2] - if ((i_vx >= len(tokens)) or - (i_vy >= len(tokens)) or - (i_vz >= len(tokens))): - raise InputError('Error(dump2data): Atom style incompatible with data file.\n' - ' Specify the atom_style using -atomstyle style.\n') - if ((vxvyvz == None) or - (type(vxvyvz) is not tuple)): - assert(data_settings.column_names[i_vx] not in dump_column_names) - raise InputError('Error(dump2data): You have a vector coordinate in your DATA file named \"'+data_settings.column_names[i_vx]+'\"\n' - ' However there are no columns with this name in your DUMP file\n' - ' (or the column was not in the expected place).\n' - ' Hence, the atom styles in the dump and data files do not match.') - - # Replace the vector components with numbers - # from the dump file - tokens[i_vx] = vxvyvz[0] - tokens[i_vy] = vxvyvz[1] - tokens[i_vz] = vxvyvz[2] - - # Now loop over the coordinates of each atom. - #for I in range(0,len(data_settings.ii_coords)): - # xyz = coords[atomid][I] - # THIS LOOP IS SILLY. - # EACH ATOM ONLY HAS ONE SET OF X,Y,Z - # COORDINATES. COMMENTING OUT THIS LOOP: - # i_x = data_settings.ii_coords[I][0] - # i_y = data_settings.ii_coords[I][1] - # i_z = data_settings.ii_coords[I][2] - # USING THIS INSTEAD: - - xyz = coords[atomid] - i_x = data_settings.i_coords[0] - i_y = data_settings.i_coords[1] - i_z = data_settings.i_coords[2] - if ((i_x >= len(tokens)) or - (i_y >= len(tokens)) or - (i_z >= len(tokens))): - raise InputError('Error(dump2data): Atom style incompatible with data file.\n' - ' Specify the atom_style using -atomstyle style.\n') - # Replace the coordinates with coordinates from - # the dump file into tokens[i_x]... - tokens[i_x] = str(xyz[0]) - tokens[i_y] = str(xyz[1]) - tokens[i_z] = str(xyz[2]) - - # Are there there any integer coords - # (ix, iy, iz) in the dump file? - if coords_ixiyiz[atomid]: - assert(len(coords_ixiyiz[atomid]) == 3) - # Integer coords stored in the DATA file too? - if len(tokens)==(len(data_settings.column_names)+3): - # Then replace the last 3 columns of the - # line in the data file with: ix iy iz - tokens[-3] = coords_ixiyiz[atomid][0] - tokens[-2] = coords_ixiyiz[atomid][1] - tokens[-1] = coords_ixiyiz[atomid][2] - else: - if (not misc_settings.center_frame): - # Append them to the end of the line: - tokens.append(coords_ixiyiz[atomid][0]) - tokens.append(coords_ixiyiz[atomid][1]) - tokens.append(coords_ixiyiz[atomid][2]) - - # Now finally paste all the tokens together: - line = ' '.join(tokens) - - - elif (section == 'Velocities'): - tokens = line.split() - atomid = tokens[0] - if atomid in velocities: - - vxvyvz = velocities[atomid] - if len(tokens) < 4: - raise InputError('Error(dump2data): Not enough columns in the \"Velocities\" file.\n') - # Replace the coordinates with coordinates from - # the dump file into tokens[i_x]... - tokens[1] = str(vxvyvz[0]) - tokens[2] = str(vxvyvz[1]) - tokens[3] = str(vxvyvz[2]) - - # Now finally paste all the tokens together: - line = ' '.join(tokens) - - - out_file.write(line+'\n') - - - - - - - - - - - - - - - -if __name__ == "__main__": - - g_program_name = 'dump2data.py' - g_date_str = '2015-8-11' - g_version_str = 'v0.51' - - ####### Main Code Below: ####### - sys.stderr.write(g_program_name+' '+g_version_str+' '+g_date_str+' ') - #if sys.version < '3': - # sys.stderr.write(' (python version < 3)\n') - #else: - sys.stderr.write('\n') - - try: - data_settings = DataSettings() - misc_settings = MiscSettings() - warning_strings = [] - ParseArgs(sys.argv, - misc_settings, - data_settings, - warning_strings) - - # Open the lammps dump file (trajectory file) - # Skip to the line containing the correct frame/timestep. - # (this is the last frame by default). - # Read the "BOX BOUNDS" and the "ATOMS" sections. - # Store the x,y,z coordinates in the "coords" associative array - # (indexed by atom id, which could be non-numeric in general). - - section = '' - - #coords = defaultdict(list) - #coords_ixiyiz = defaultdict(list) - #vects = defaultdict(list) - #xlo_str = xhi_str = ylo_str = yhi_str = zlo_str = zhi_str = None - #xy_str = xz_str = yz_str = None - #natoms = -1 - #timestep_str = '' - - frame_coords = defaultdict(list) - frame_coords_ixiyiz = defaultdict(list) - frame_vects = defaultdict(list) - frame_velocities = defaultdict(list) - frame_atomtypes = defaultdict(list) - frame_molid = defaultdict(list) - frame_xlo_str = frame_xhi_str = None - frame_ylo_str = frame_yhi_str = None - frame_zlo_str = frame_zhi_str = None - frame_xy_str = frame_xz_str = frame_yz_str = None - frame_natoms = -1 - frame_timestep_str = '' - i_atomid = i_atomtype = i_molid = -1 - i_x = i_y = i_z = i_xu = i_yu = i_zu = -1 - i_xs = i_ys = i_zs = i_xsu = i_ysu = i_zsu = -1 - - dump_column_names = [] - - #num_frames_in = -1 - num_frames_out = 0 - finished_reading_frame = False - read_last_frame = False - - #in_coord_file = open('traj_nvt.lammpstrj','r') - #in_coord_file = open('deleteme.lammpstrj','r') - in_coord_file = sys.stdin - - while True: - - line = in_coord_file.readline() - if line == '': # if EOF - if len(frame_coords) > 0: - finished_reading_frame = True - read_last_frame = True - - line = line.strip() - if (line.find('ITEM:') == 0): - section = line - if (section.find('ITEM: ATOMS ') == 0): - dump_column_names = line[12:].split() - i_atomid, i_atomtype, i_molid = \ - ColNames2AidAtypeMolid(dump_column_names) - #ii_coords = ColNames2Coords(dump_column_names) - - x_already_unwrapped = False - y_already_unwrapped = False - z_already_unwrapped = False - - if 'x' in dump_column_names: - i_x = dump_column_names.index('x') - elif 'xu' in dump_column_names: - i_xu = dump_column_names.index('xu') - x_already_unwrapped = True - elif 'xs' in dump_column_names: - i_xs = dump_column_names.index('xs') - elif 'xsu' in dump_column_names: - i_xsu = dump_column_names.index('xsu') - x_already_unwrapped = True - else: - raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"x\" column.\n'+ - ' (excerpt below)\n' + line) - - if 'y' in dump_column_names: - i_y = dump_column_names.index('y') - elif 'yu' in dump_column_names: - i_yu = dump_column_names.index('yu') - y_already_unwrapped = True - elif 'ys' in dump_column_names: - i_ys = dump_column_names.index('ys') - elif 'ysu' in dump_column_names: - i_ysu = dump_column_names.index('ysu') - y_already_unwrapped = True - else: - raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"y\" column.\n'+ - ' (excerpt below)\n' + line) - - if 'z' in dump_column_names: - i_z = dump_column_names.index('z') - elif 'zu' in dump_column_names: - i_zu = dump_column_names.index('zu') - z_already_unwrapped = True - elif 'zs' in dump_column_names: - i_zs = dump_column_names.index('zs') - elif 'zsu' in dump_column_names: - i_zsu = dump_column_names.index('zsu') - z_already_unwrapped = True - else: - raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"z\" column.\n'+ - ' (excerpt below)\n' + line) - - - - - - ii_vects = ColNames2Vects(dump_column_names) - if (len(ii_vects) != len(data_settings.ii_vects)): - raise InputError('Error(dump2data): atom styles in data and dump files differ.\n' - ' Some needed columns from the atom_styles are missing in the dump file.') - - i_ix = i_iy = i_iz = -1 - if 'ix' in dump_column_names: - i_ix = dump_column_names.index('ix') - if 'iy' in dump_column_names: - i_iy = dump_column_names.index('iy') - if 'iz' in dump_column_names: - i_iz = dump_column_names.index('iz') - - - i_vx = i_vy = i_vz = -1 - if 'vx' in dump_column_names: - i_vx = dump_column_names.index('vx') - if 'vy' in dump_column_names: - i_vy = dump_column_names.index('vy') - if 'vz' in dump_column_names: - i_vz = dump_column_names.index('vz') - - elif (section.find('ITEM: BOX BOUNDS') == 0): - avec=[1.0, 0.0, 0.0] - bvec=[0.0, 1.0, 0.0] - cvec=[0.0, 0.0, 1.0] - - elif (section.find('ITEM: TIMESTEP') == 0): - if len(frame_coords) > 0: - finished_reading_frame = True - - elif ((len(line) > 0) and (line[0] != '#')): - if (section.find('ITEM: TIMESTEP') == 0): - finished_reading_frame = False - frame_timestep_str = line - frame_coords = defaultdict(list) - frame_coords_ixiyiz = defaultdict(list) - frame_vects = defaultdict(list) - frame_velocities = defaultdict(list) - frame_atomtypes = defaultdict(list) - frame_molids = defaultdict(list) - frame_xlo_str = frame_xhi_str = None - frame_ylo_str = frame_yhi_str = None - frame_zlo_str = frame_zhi_str = None - frame_xy_str = frame_xz_str = frame_yz_str = None - - elif (section == 'ITEM: NUMBER OF ATOMS'): - frame_natoms = int(line) - - elif (section.find('ITEM: BOX BOUNDS') == 0): - is_triclinic = (section.find('xy xz yz') == 0) - - tokens = line.split() - if not frame_xlo_str: - assert(not frame_xhi_str) - frame_xlo_str = tokens[0] - frame_xhi_str = tokens[1] - avec[0] = float(frame_xhi_str) - float(frame_xlo_str) - if (is_triclinic and (len(tokens) > 2)): - frame_xy_str = tokens[2] - bvec[0] = float(frame_xy_str) - #See http://lammps.sandia.gov/doc/Section-howto.html#howto_12 - #sys.stderr.write('avec='+str(avec)+'\n') - - elif not frame_ylo_str: - assert(not frame_yhi_str) - frame_ylo_str = tokens[0] - frame_yhi_str = tokens[1] - bvec[1] = float(frame_yhi_str) - float(frame_ylo_str) - if (is_triclinic and (len(tokens) > 2)): - frame_xz_str = tokens[2] - cvec[0] = float(frame_xz_str) - #See http://lammps.sandia.gov/doc/Section-howto.html#howto_12 - #sys.stderr.write('bvec='+str(bvec)+'\n') - - elif not frame_zlo_str: - assert(not frame_zhi_str) - frame_zlo_str = tokens[0] - frame_zhi_str = tokens[1] - cvec = [0.0, 0.0, float(frame_zhi_str) - float(frame_zlo_str)] - if (is_triclinic and (len(tokens) > 2)): - frame_yz_str = tokens[2] - cvec[1] = float(frame_yz_str) - #See http://lammps.sandia.gov/doc/Section-howto.html#howto_12 - #sys.stderr.write('cvec='+str(cvec)+'\n') - - elif (section.find('ITEM: ATOMS') == 0): - tokens = line.split() - atomid = tokens[i_atomid] - atomtype = tokens[i_atomtype] - frame_atomtypes[atomid] = atomtype - if i_molid: - molid = tokens[i_molid] - frame_molids[atomid] = molid - - if ((i_x != -1) and (i_y != -1) and (i_z != -1)): - x = float(tokens[i_x]) #i_x determined above - y = float(tokens[i_y]) - z = float(tokens[i_z]) - - elif ((i_xu != -1) and (i_yu != -1) and (i_zu != -1)): - x = float(tokens[i_xu]) #i_x determined above - y = float(tokens[i_yu]) - z = float(tokens[i_zu]) - - elif ((i_xs != -1) and (i_ys != -1) and (i_zs != -1)): - xs = float(tokens[i_xs]) #i_xs determined above - ys = float(tokens[i_ys]) - zs = float(tokens[i_zs]) - - x = float(xlo_str) + xs*avec[0] + ys*bvec[0] + zs*cvec[0] - y = float(ylo_str) + xs*avec[1] + ys*bvec[1] + zs*cvec[1] - z = float(zlo_str) + xs*avec[2] + ys*bvec[2] + zs*cvec[2] - - # avec, bvec, cvec described here: - #http://lammps.sandia.gov/doc/Section-howto.html#howto_12 - - elif ((i_xsu != -1) and (i_ysu != -1) and (i_zsu != -1)): - xsu = float(tokens[i_xsu]) #i_xs determined above - ysu = float(tokens[i_ysu]) - zsu = float(tokens[i_zsu]) - - x = float(xlo_str) + xsu*avec[0] + ysu*bvec[0] + zsu*cvec[0] - y = float(ylo_str) + xsu*avec[1] + ysu*bvec[1] + zsu*cvec[1] - z = float(zlo_str) + xsu*avec[2] + ysu*bvec[2] + zsu*cvec[2] - - # Now deal with ix, iy, iz - if (i_ix != -1) and (not x_already_unwrapped): - ix = int(tokens[i_ix]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('atomid='+str(atomid)+', ix = '+str(ix)+', avec='+str(avec)+'\n') - x += ix*avec[0] - y += ix*avec[1] - z += ix*avec[2] - else: - if atomid not in frame_coords_ixiyiz: - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - frame_coords_ixiyiz[atomid][0] = str(ix) - - if (i_iy != -1) and (not y_already_unwrapped): - iy = int(tokens[i_iy]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('atomid='+str(atomid)+', iy = '+str(iy)+', bvec='+str(bvec)+'\n') - x += iy*bvec[0] - y += iy*bvec[1] - z += iy*bvec[2] - else: - if atomid not in frame_coords_ixiyiz: - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - frame_coords_ixiyiz[atomid][1] = str(iy) - - if (i_iz != -1) and (not z_already_unwrapped): - iz = int(tokens[i_iz]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('atomid='+str(atomid)+', iz = '+str(iz)+', cvec='+str(cvec)+'\n') - x += iz*cvec[0] - y += iz*cvec[1] - z += iz*cvec[2] - else: - if atomid not in frame_coords_ixiyiz: - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - frame_coords_ixiyiz[atomid][2] = str(iz) - - #frame_coords[atomid] = [str(x), str(y), str(z)] - frame_coords[atomid] = [x, y, z] - - vx = 0.0 - vy = 0.0 - vz = 0.0 - if i_vx != -1: - vx = float(tokens[i_vx]) - if i_vy != -1: - vy = float(tokens[i_vy]) - if i_vz != -1: - vz = float(tokens[i_vz]) - - frame_velocities[atomid] = [vx, vy, vz] - - # Ugly detail: - # There can be multiple "vects" associated with each atom - # (for example, dipole moments, ellipsoid directions, etc..) - - if atomid not in frame_vects: - frame_vects[atomid] = [None for I in range(0,len(ii_vects))] - - for I in range(0, len(ii_vects)): - i_vx = ii_vects[I][0] - i_vy = ii_vects[I][1] - i_vz = ii_vects[I][2] - vx_str = tokens[i_vx] - vy_str = tokens[i_vy] - vz_str = tokens[i_vz] - - # Now the annoying part: - # Which vect is it (mux,muy,muz) or (quati,quatj,quatk)? - # The columns could be listed in a different order - # in the data file and in the dump file. - # Figure out which vector it is in the data file (stored - # in the integer "I_data") so that column names match. - name_vx = dump_column_names[i_vx] - name_vy = dump_column_names[i_vy] - name_vz = dump_column_names[i_vz] - i_vx_data = 0 - I_data = -1 - # This code is ugly and inneficient. - # I never want to touch this code again. (Hope it works) - while i_vx_data < len(data_settings.column_names): - if name_vx == data_settings.column_names[i_vx_data]: - I_data = 0 - while I_data < len(data_settings.ii_vects): - if ii_vects[I] == data_settings.ii_vects[I_data]: - break - I_data += 1 - - if (0= - # float(misc_settings.timestep_str)): - # num_frames_in = 1 - # if not misc_settings.multi: - # read_last_frame = True - # else: - # num_frames_in = 1 - - - - # Should we write out the coordinates in this frame? - write_this_frame = False - - if misc_settings.multi: - - write_this_frame = True - if (misc_settings.tstart and - (int(frame_timestep_str) < misc_settings.tstart)): - write_this_frame = False - if (misc_settings.tstop and - (int(frame_timestep_str) > misc_settings.tstop)): - write_this_frame = False - read_last_frame = True - - if misc_settings.tstart: - tstart = misc_settings.tstart - else: - tstart = 0 - - if ((int(frame_timestep_str) - tstart) - % - misc_settings.skip_interval) != 0: - write_this_frame = False - - else: - if misc_settings.last_frame: - if read_last_frame: - write_this_frame = True - else: - assert(misc_settings.timestep_str) - if (int(frame_timestep_str) >= - int(misc_settings.timestep_str)): - write_this_frame = True - read_last_frame = True - - - if write_this_frame: - - num_frames_out += 1 - - sys.stderr.write(' (writing frame '+str(num_frames_out)+ - ' at timestep '+frame_timestep_str+')\n') - - - # Print the frame - # First check which format to output the data: - if misc_settings.output_format == 'raw': - # Print out the coordinates in simple 3-column text format - for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)): - if misc_settings.scale == None: - sys.stdout.write(str(xyz[0])+' '+str(xyz[1])+' '+str(xyz[2])+'\n') - else: - # Only convert to float and back if misc_settings.scale != None - sys.stdout.write(str(misc_settings.scale*float(xyz[0]))+' '+ - str(misc_settings.scale*float(xyz[1]))+' '+ - str(misc_settings.scale*float(xyz[2]))+'\n') - sys.stdout.write('\n') - - elif misc_settings.output_format == 'xyz': - # Print out the coordinates in simple 3-column text format - sys.stdout.write(str(len(frame_coords))+'\n') - descr_str = 'LAMMPS data from timestep '+frame_timestep_str - sys.stdout.write(descr_str+'\n') - for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)): - if misc_settings.scale == None: - sys.stdout.write(str(atomid)+' '+ - str(xyz[0])+' '+ - str(xyz[1])+' '+ - str(xyz[2])+'\n') - else: - # Only convert to float and back if misc_settings.scale != None - sys.stdout.write(str(atomid)+' '+ - str(misc_settings.scale*float(xyz[0]))+' '+ - str(misc_settings.scale*float(xyz[1]))+' '+ - str(misc_settings.scale*float(xyz[2]))+'\n') - - else: - # Parse the DATA file specified by the user - # and replace appropriate lines or fields with - # the corresponding text from the DUMP file. - descr_str = 'LAMMPS data from timestep '+frame_timestep_str - if misc_settings.multi and (misc_settings.output_format == 'data'): - out_file_name = data_settings.file_name + '.'\ - + str(num_frames_out) - sys.stderr.write(' (creating file \"'+out_file_name+'\")\n') - out_file = open(out_file_name, 'w') - else: - out_file = sys.stdout - - WriteFrameToData(out_file, - descr_str, - misc_settings, - data_settings, - frame_natoms, - frame_coords, - frame_coords_ixiyiz, - frame_vects, - frame_velocities, - frame_atomtypes, - frame_molids, - frame_xlo_str, frame_xhi_str, - frame_ylo_str, frame_yhi_str, - frame_zlo_str, frame_zhi_str, - frame_xy_str, frame_xz_str, frame_yz_str) - - #if misc_settings.multi: - # out_file.close() - - - #if num_frames_in >= 0: - # num_frames_in += 1 - - - if read_last_frame: - exit(0) - - - for warning_str in warning_strings: - sys.stderr.write(warning_str+'\n') - - - - except (ValueError, InputError) as err: - sys.stderr.write('\n'+str(err)+'\n') - sys.exit(-1) - diff --git a/tools/moltemplate/src/extract_lammps_data.py b/tools/moltemplate/src/extract_lammps_data.py deleted file mode 100644 index 4fe3ec743d..0000000000 --- a/tools/moltemplate/src/extract_lammps_data.py +++ /dev/null @@ -1,119 +0,0 @@ -#!/usr/bin/env python - -lammps_data_sections = set(['Atoms', - 'Masses', - 'Bonds', - 'Bond Coeffs', - 'Angles', - 'Angle Coeffs', - 'Dihedrals', - 'Dihedral Coeffs', - 'Impropers', - 'Improper Coeffs', - 'BondBond Coeffs', # class2 angles - 'BondAngle Coeffs', # class2 angles - 'MiddleBondTorsion Coeffs', # class2 dihedrals - 'EndBondTorsion Coeffs', # class2 dihedrals - 'AngleTorsion Coeffs', # class2 dihedrals - 'AngleAngleTorsion Coeffs', # class2 dihedrals - 'BondBond13 Coeffs', # class2 dihedrals - 'AngleAngle Coeffs', # class2 impropers - 'Angles By Type', # new. not standard LAMMPS - 'Dihedrals By Type',# new. not standard LAMMPS - 'Angles By Type']) # new. not standard LAMMPS - - -def DeleteComments(string, - escape='\\', - comment_char='#'): - escaped_state = False - for i in range(0,len(string)): - if string[i] in escape: - if escaped_state: - escaped_state = False - else: - escaped_state = True - elif string[i] == comment_char: - if not escaped_state: - return string[0:i] - return string - - - -def ExtractDataSection(f, - section_name, - comment_char = '#', - include_section_name = False, - return_line_nums = False): - - inside_section = False - if section_name in ('header','Header'): #"Header" section includes beginning - inside_section = True - - nonblank_encountered = False - nonheader_encountered = False - - i = 0 - for line_orig in f: - return_this_line = False - line = DeleteComments(line_orig).strip() - if line in lammps_data_sections: - nonheader_encountered = True - if section_name in ('header', 'Header'): - # The "header" section includes all lines at the beginning of the - # before any other section is encountered. - if nonheader_encountered: - return_this_line = False - else: - return_this_line = True - elif line == section_name: - inside_section = True - nonblank_encountered = False - if include_section_name: - return_this_line = True - # A block of blank lines (which dont immediately follow - # the section_name) signal the end of a section: - elif len(line) == 0: - if inside_section and include_section_name: - return_this_line = True - if nonblank_encountered: - inside_section = False - elif line[0] != comment_char: - if inside_section: - nonblank_encountered = True - return_this_line = True - - if return_this_line: - if return_line_nums: - yield i - else: - yield line_orig - - i += 1 - - - -if __name__ == "__main__": - - import sys - lines = sys.stdin.readlines() - exclude_sections = False - if sys.argv[1] == '-n': - exclude_sections = True - del sys.argv[1] - - if not exclude_sections: - for section_name in sys.argv[1:]: - for line in ExtractDataSection(lines, section_name): - sys.stdout.write(line) - else: - line_nums_exclude = set([]) - for section_name in sys.argv[1:]: - for line_num in ExtractDataSection(lines, - section_name, - include_section_name=True, - return_line_nums=True): - line_nums_exclude.add(line_num) - for i in range(0, len(lines)): - if i not in line_nums_exclude: - sys.stdout.write(lines[i]) diff --git a/tools/moltemplate/src/ltemplify.py b/tools/moltemplate/src/ltemplify.py deleted file mode 100644 index 3ce6cb8e76..0000000000 --- a/tools/moltemplate/src/ltemplify.py +++ /dev/null @@ -1,3361 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - -# Author: Andrew Jewett (jewett.aij at g mail) -# http://www.chem.ucsb.edu/~sheagroup -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2012, Regents of the University of California -# All rights reserved. - -""" -ltemplify.py - -The "ltemplify.py" script can be used to convert existing LAMMPS -input script and data files into a single .lt file -(which includes both topology and force-field information - for a single molecule in your system). - -Example: - - ltemplify.py -name Mol file.in file.data > mol.lt - -This creates a template for a new type of molecule (named "Mol"), -consisting of all the atoms in the lammps files you included, -and saves this data in a single ttree file ("mol.lt"). -This file can be used with moltemplate (ttree) to -define large systems containing this molecule. - -""" - -import sys -from ttree_lex import * -from lttree_styles import * - - - -def Intify(s): - if s.isdigit(): - return int(s) - elif s[0:2] == 'id': - return int(s[2:]) - elif s[0:4] == 'type': - return int(s[4:]) - else: - return s - - -def IsNumber(s): - try: - float(s) - return True - except ValueError, TypeError: - return False - -def StringToInterval(sel_str, slice_delim='*'): - # Split a string into 1-3 tokens using the slice_delim and convert to int. - # What a mess. I should rewrite this function - - i_slice = sel_str.find(slice_delim) - - if i_slice == -1: - a = sel_str - b = sel_str - c = '' - else: - a = sel_str[:i_slice] - bc = sel_str[i_slice+len(slice_delim):] - b = '' - c = '' - i_slice = bc.find(slice_delim) - if i_slice == -1: - b = bc - c = '' - else: - b = bc[:i_slice] - c = bc[i_slice+len(slice_delim):] - - if a == '': - a = None - elif a.isdigit(): - a = int(a) - else: - raise InputError('Error: invalid selection string \"'+ - sel_str+'\"\n') - - if b == '': - b = None - elif b.isdigit(): - b = int(b) - else: - raise InputError('Error: invalid selection string \"'+ - sel_str+'\"\n') - - if c == '': - c = None - elif c.isdigit(): - c = int(c) - else: - raise InputError('Error: invalid selection string \"'+ - sel_str+'\"\n') - - if c == None: - return (a,b) - else: - return (a,b,c) - - - -# Selections are simply lists of 2-tuples (pairs) - -def LammpsSelectToIntervals(sel_str, slice_delim='*', or_delim=', '): - - """ - This function converts a string such as "1*4 6 9*12 50*70*10" into - a list of tuples, for example: [(1,4), (6,6), (9,12), (50,50), (60,60), (70,70)] - In general, the of intervals has the form: - [(a1,b1), (a2,b2), (a3,b3), ... ] - - An atom is considered to belong to this selection - if it happens to lie within the closed interval [a,b] - for any pair of a,b values in the list of intervals. - If for a given pair a,b, either a or b is "None", then that a or b - value is not used to disqualify membership in the interval. - (Similar to -infinity or +infinity. In other words if a is set to None, - then to belong to the interval it is enough to be less than b.) - - """ - selection_list = [] - #tokens = sel_str.split(or_delim) <-- Not what we want when len(or_delim)>1 - tokens = LineLex.TextBlock2Lines(sel_str, or_delim, keep_delim=False) - for token in tokens: - token = token.strip() - interval = StringToInterval(token, slice_delim) - - if len(interval)==2: - # Normally, "interval" should be a tuple containing 2 entries - selection_list.append(interval) - else: - assert(len(interval)==3) - # Handle 1000:2000:10 notation - # (corresponding to 1000, 1010, 1020, 1030, ..., 1990, 2000) - a=interval[0] - b=interval[1] - incr=interval[2] - i=a - while i<=b: - selection_list.append((i,i)) - i += incr - - return selection_list - - -def IntervalListToMinMax(interval_list): - min_a = None - max_b = None - for (a,b) in interval_list: - if ((not (type(a) is int)) or (not (type(b) is int))): - return None,None #only integer min/max makes sense. otherwise skip - - if (min_a == None) or (a < min_a): - min_a = a - if (max_b == None) or (b > max_b): - max_b = b - return min_a, max_b - - -def MergeIntervals(interval_list): - """ - A crude simple function that merges consecutive intervals in the list - whenever they overlap. (This function does not bother to compare - non-consecutive entries in the interval_list.) - - """ - i = 1 - while i < len(interval_list): - if ((interval_list[i-1][1] == None) or - (interval_list[i-1][1]+1 >= interval_list[i][0])): - interval_list[i-1] = (interval_list[i-1][0], interval_list[i][1]) - del interval_list[i] - else: - i += 1 - - -def BelongsToSel(i, sel): - if (i == None) or (sel == None) or (len(sel) == 0): - # If the user has not specified a selection for this category, - # then by default all objects are accepted - return True - - elif (type(i) is str): - if i.isdigit(): - i = int(i) - else: - return True - - belongs = False - for interval in sel: - assert(len(interval) == 2) - if interval[0]: - if i >= interval[0]: - if (interval[1] == None) or (i <= interval[1]): - belongs = True - break - elif interval[1]: - if i <= interval[1]: - belongs = True - break - else: - # In that case, the user entered something like "*" - # which covers all possible numbers - belongs = True - break - - return belongs - - - -try: - - g_program_name = __file__.split('/')[-1] # = 'ltemplify.py' - g_version_str = '0.51' - g_date_str = '2015-10-27' - sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n') - - non_empty_output = False - no_warnings = True - indent = 2 - cindent = 0 - atomid_selection = [] - atomtype_selection = [] - molid_selection = [] - mol_name = '' - - min_sel_atomid = None - min_sel_atomtype = None - min_sel_bondid = None - min_sel_bondtype = None - min_sel_angleid = None - min_sel_angletype = None - min_sel_dihedralid = None - min_sel_dihedraltype = None - min_sel_improperid = None - min_sel_impropertype = None - - max_sel_atomid = None - max_sel_atomtype = None - max_sel_bondid = None - max_sel_bondtype = None - max_sel_angleid = None - max_sel_angletype = None - max_sel_dihedralid = None - max_sel_dihedraltype = None - max_sel_improperid = None - max_sel_impropertype = None - - needed_atomids = set([]) - needed_atomtypes = set([]) - needed_molids = set([]) - needed_bondids = set([]) - needed_bondtypes = set([]) - needed_angleids = set([]) - needed_angletypes = set([]) - needed_dihedralids = set([]) - needed_dihedraltypes = set([]) - needed_improperids = set([]) - needed_impropertypes = set([]) - - min_needed_atomtype = None - max_needed_atomtype = None - min_needed_bondtype = None - max_needed_bondtype = None - min_needed_angletype = None - max_needed_angletype = None - min_needed_dihedraltype = None - max_needed_dihedraltype = None - min_needed_impropertype = None - max_needed_impropertype = None - - min_needed_atomid = None - max_needed_atomid = None - min_needed_molid = None - max_needed_molid = None - min_needed_bondid = None - max_needed_bondid = None - min_needed_angleid = None - max_needed_angleid = None - min_needed_dihedralid = None - max_needed_dihedralid = None - min_needed_improperid = None - max_needed_improperid = None - - - # To process the selections, we need to know the atom style: - atom_style_undefined = True - - i_atomid = None - i_atomtype = None - i_molid = None - i_x = None - i_y = None - i_z = None - - l_in_init = [] - l_in_settings = [] - l_in_masses = [] - l_in_pair_coeffs = [] - l_in_bond_coeffs = [] - l_in_angle_coeffs = [] - l_in_dihedral_coeffs = [] - l_in_improper_coeffs = [] - l_in_group = [] - l_in_fix_shake = [] - l_in_fix_rigid = [] - l_in_fix_poems = [] - l_in_fix_qeq = [] - l_in_fix_qmmm = [] - l_data_masses = [] - l_data_bond_coeffs = [] - l_data_angle_coeffs = [] - l_data_dihedral_coeffs = [] - l_data_improper_coeffs = [] - l_data_pair_coeffs = [] - l_data_pairij_coeffs = [] - l_data_atoms = [] - l_data_velocities = [] - l_data_bonds = [] - l_data_angles = [] - l_data_dihedrals = [] - l_data_impropers = [] - - # class2 force fields - #l_in_bondbond_coeffs = [] <--not needed, included in l_in_angle_coeff - #l_in_bondangle_coeffs = [] <--not needed, included in l_in_angle_coeff - #l_in_middlebondtorsion_coeffs = [] not needed, included in l_in_dihedral_coeff - #l_in_endbondtorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff - #l_in_angletorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff - #l_in_angleangletorsion_coeffs = [] not needed, included in l_in_dihedral_coeff - #l_in_bondbond13_coeffs = [] <--not needed, included in l_in_dihedral_coeff - #l_in_angleangle_coeffs = [] <--not needed, included in l_in_improper_coeff - l_data_bondbond_coeffs = [] - l_data_bondangle_coeffs = [] - l_data_middlebondtorsion_coeffs = [] - l_data_endbondtorsion_coeffs = [] - l_data_angletorsion_coeffs = [] - l_data_angleangletorsion_coeffs = [] - l_data_bondbond13_coeffs = [] - l_data_angleangle_coeffs = [] - - # non-point-like particles: - l_data_ellipsoids = [] - l_data_lines = [] - l_data_triangles = [] - - # automatic generation of bonded interactions by type: - l_data_angles_by_type = [] - l_data_dihedrals_by_type = [] - l_data_impropers_by_type = [] - - atoms_already_read = False - some_pair_coeffs_read = False - complained_atom_style_mismatch = False - infer_types_from_comments = False - remove_coeffs_from_data_file = True - - argv = [arg for arg in sys.argv] - - i = 1 - - while i < len(argv): - - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - - if argv[i] == '-columns': - if i+1 >= len(argv): - raise InputError('Error: the \"'+argv[i]+'\" argument should be followed by a quoted\n' - ' string which contains a space-delimited list of the names of\n' - ' of columns in the \"Atoms\" section of the LAMMPS data file.\n' - ' If the list contains the symbols:\n' - ' \"atom-ID\" or \"atomid\", they are interpreted\n' - ' as unique atom ID numbers, and columns named\n' - ' \"atom-type\" or \"atomtype\" are interpreted\n' - ' as atom types. Finally, columns named\n' - ' \"molecule-ID\", \"molecule\", or \"mol-ID\", or \"mol\"\n' - ' are interpreted as unique molecule id numbers.\n' - 'Example:\n' - ' '+argv[i]+' \'atom-ID atom-type q polarizability molecule-ID x y z\'\n' - ' defines a custom atom_style containing the properties\n' - ' atom-ID atom-type q polarizability molecule-ID x y z\n' - ' Make sure you enclose the entire list in quotes.\n'); - column_names = argv[i+1].strip('\"\'').strip().split() - del argv[i:i+2] - - elif (argv[i] == '-ignore-comments'): - infer_types_from_comments = False - del argv[i:i+1] - - elif (argv[i] == '-infer-comments'): - infer_types_from_comments = True - del argv[i:i+1] - - elif ((argv[i] == '-name') or - (argv[i] == '-molname') or - (argv[i] == '-molecule-name') or - (argv[i] == '-molecule_name')): - if i+1 >= len(argv): - raise InputError('Error: '+argv[i]+' flag should be followed by a a molecule type name.\n') - cindent = 2 - indent += cindent - mol_name = argv[i+1] - del argv[i:i+2] - - elif ((argv[i].lower() == '-atomstyle') or - (argv[i].lower() == '-atom_style') or - (argv[i].lower() == '-atom-style')): - if i+1 >= len(argv): - raise InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n' - ' (or single quoted string which includes a space-separated\n' - ' list of column names).\n') - atom_style_undefined = False - column_names = AtomStyle2ColNames(argv[i+1]) - if (argv[i+1].strip().split()[0] in g_style_map): - l_in_init.append((' '*indent) + 'atom_style ' + argv[i+1] + '\n') - sys.stderr.write('\n \"Atoms\" column format:\n') - sys.stderr.write(' '+(' '.join(column_names))+'\n') - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - # Which columns contain the coordinates? - ii_coords = ColNames2Coords(column_names) - assert(len(ii_coords) == 1) - i_x = ii_coords[0][0] - i_y = ii_coords[0][1] - i_z = ii_coords[0][2] - - if i_molid: - sys.stderr.write(' (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+', i_molid='+str(i_molid+1)+')\n\n') - else: - sys.stderr.write(' (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+')\n') - del argv[i:i+2] - - elif ((argv[i].lower() == '-id') or - #(argv[i].lower() == '-a') or - #(argv[i].lower() == '-atoms') or - (argv[i].lower() == '-atomid') or - #(argv[i].lower() == '-atomids') or - (argv[i].lower() == '-atom-id') - #(argv[i].lower() == '-atom-ids') or - #(argv[i].lower() == '-$atom') or - #(argv[i].lower() == '-$atoms') - ): - if i+1 >= len(argv): - raise InputError('Error: '+argv[i]+' flag should be followed by a list of integers\n' - ' (or strings). These identify the group of atoms you want to\n' - ' to include in the template you are creating.\n') - atomid_selection += LammpsSelectToIntervals(argv[i+1]) - min_sel_atomid, max_sel_atomid = IntervalListToMinMax(atomid_selection) - del argv[i:i+2] - elif ((argv[i].lower() == '-datacoeffs') or - (argv[i].lower() == '-datacoeff') or - (argv[i].lower() == '-Coeff') or - (argv[i].lower() == '-Coeffs')): - remove_coeffs_from_data_file = False - del argv[i:i+1] - elif ((argv[i].lower() == '-type') or - #(argv[i].lower() == '-t') or - (argv[i].lower() == '-atomtype') or - (argv[i].lower() == '-atom-type') - #(argv[i].lower() == '-atomtypes') or - #(argv[i].lower() == '-atom-types') or - #(argv[i].lower() == '-@atom') or - #(argv[i].lower() == '-@atoms') or - #(argv[i].lower() == '-@atomtype') or - #(argv[i].lower() == '-@atomtypes') - ): - if i+1 >= len(argv): - raise InputError('Error: '+argv[i]+' flag should be followed by a list of integers.\n' - ' (or strings). These identify the group of atom types you want to\n' - ' to include in the template you are creating.\n') - atomtype_selection += LammpsSelectToIntervals(argv[i+1]) - min_sel_atomtype, max_sel_atomtype = IntervalListToMinMax(atomtype_selection) - del argv[i:i+2] - elif ((argv[i].lower() == '-mol') or - #(argv[i].lower() == '-m') or - (argv[i].lower() == '-molid') or - #(argv[i].lower() == '-molids') or - (argv[i].lower() == '-mol-id') or - #(argv[i].lower() == '-mol-ids') or - #(argv[i].lower() == '-molecule') or - (argv[i].lower() == '-moleculeid') or - (argv[i].lower() == '-molecule-id') - #(argv[i].lower() == '-molecules') or - #(argv[i].lower() == '-molecule-ids') or - #(argv[i].lower() == '-$mol') or - #(argv[i].lower() == '-$molecule') - ): - if i+1 >= len(argv): - sys.stderr.write('Error: '+argv[i]+' flag should be followed by a list of integers.\n' - ' (or strings). These identify the group of molecules you want to\n' - ' include in the template you are creating.\n') - molid_selection += LammpsSelectToIntervals(argv[i+1]) - del argv[i:i+2] - else: - i += 1 - - # We might need to parse the simulation boundary-box. - # If so, use these variables. (None means uninitialized.) - boundary_xlo = None - boundary_xhi = None - boundary_ylo = None - boundary_yhi = None - boundary_zlo = None - boundary_zhi = None - boundary_xy = None - boundary_yz = None - boundary_xz = None - - # atom type names - atomtypes_name2int = {} - atomtypes_int2name = {} - #atomids_name2int = {} not needed - atomids_int2name = {} - atomids_by_type = {} - - - if atom_style_undefined: - # The default atom_style is "full" - column_names = AtomStyle2ColNames('full') - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - # Which columns contain the coordinates? - ii_coords = ColNames2Coords(column_names) - assert(len(ii_coords) == 1) - i_x = ii_coords[0][0] - i_y = ii_coords[0][1] - i_z = ii_coords[0][2] - - #--------------------------------------------------------- - #-- The remaining arguments are files that the user wants - #-- us to read and convert. It is typical to have - #-- multiple input files, because LAMMPS users often - #-- store their force field parameters in either the LAMMPS - #-- data files and input script files, or both. - #-- We want to search all of the LAMMPS input files in - #-- order to make sure we extracted all the force field - #-- parameters (coeff commands). - #--------------------------------------------------------- - - for i_arg in range(1,len(argv)): - fname = argv[i_arg] - try: - lammps_file = open(fname, 'r') - except IOError: - raise InputError('Error: unrecognized argument (\"'+fname+'\"),\n' - ' OR unable to open file:\n' - '\n' - ' \"'+fname+'\"\n' - ' for reading.\n' - '\n' - ' (If you were not trying to open a file with this name,\n' - ' then there is a problem in your argument list.)\n') - - sys.stderr.write('reading file \"'+fname+'\"\n') - - atomid2type = {} - atomid2mol = {} - data_file_header_names = set(['LAMMPS Description', - 'Atoms', 'Masses', 'Velocities', 'Bonds', - 'Angles', 'Dihedrals', 'Impropers', - 'Pair Coeffs', - 'Bond Coeffs', 'Angle Coeffs', - 'Dihedral Coeffs', 'Improper Coeffs', - #class2 force fields: - 'BondBond Coeffs', 'BondAngle Coeffs', - 'MiddleBondTorsion Coeffs', 'EndBondTorsion Coeffs', - 'AngleTorsion Coeffs', 'AngleAngleTorsion Coeffs', - 'BondBond13 Coeffs', - 'AngleAngle Coeffs', - # non-point-like particles: - 'Ellipsoids', 'Triangles', 'Lines', - #specifying bonded interactions by type: - 'Angles By Type', 'Dihedrals By Type', 'Impropers By Type' - ]) - - lex=LineLex(lammps_file, fname) - lex.source_triggers = set(['include','import']) - # set up lex to accept most characters in file names: - lex.wordterminators = '(){}' + lex.whitespace - # set up lex to understand the "include" statement: - lex.source = 'include' - lex.escape = '\\' - - while lex: - infile = lex.infile - lineno = lex.lineno - line = lex.ReadLine() - if (lex.infile != infile): - infile = lex.infile - lineno = lex.lineno - - #sys.stderr.write(' processing \"'+line.strip()+'\", (\"'+infile+'\":'+str(lineno)+')\n') - - if line == '': - break - - tokens = line.strip().split() - if (len(tokens) > 0): - if ((tokens[0] == 'atom_style') and - atom_style_undefined): - - sys.stderr.write(' Atom Style found. Processing: \"'+line.strip()+'\"\n') - if atoms_already_read: - raise InputError('Error: The file containing the \"atom_style\" command must\n' - ' come before the data file in the argument list.\n' - ' (The templify program needs to know the atom style before reading\n' - ' the data file. Either change the order of arguments so that the\n' - ' LAMMPS input script file is processed before the data file, or use\n' - ' the \"-atom_style\" command line argument to specify the atom_style.)\n') - - column_names = AtomStyle2ColNames(line.split()[1]) - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - # Which columns contain the coordinates? - ii_coords = ColNames2Coords(column_names) - assert(len(ii_coords) == 1) - i_x = ii_coords[0][0] - i_y = ii_coords[0][1] - i_z = ii_coords[0][2] - - sys.stderr.write('\n \"Atoms\" column format:\n') - sys.stderr.write(' '+(' '.join(column_names))+'\n') - if i_molid: - sys.stderr.write(' (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+', i_molid='+str(i_molid+1)+')\n\n') - else: - sys.stderr.write(' (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+')\n\n') - l_in_init.append((' '*indent)+line.lstrip()) - - elif (tokens[0] in set(['units', - 'angle_style', - 'bond_style', - 'dihedral_style', - 'improper_style', - 'min_style', - 'pair_style', - 'pair_modify', - 'special_bonds', - 'kspace_style', - 'kspace_modify'])): - l_in_init.append((' '*indent)+line.lstrip()) - - #if (line.strip() == 'LAMMPS Description'): - # sys.stderr.write(' reading \"'+line.strip()+'\"\n') - # # skip over this section - # while lex: - # line = lex.ReadLine() - # if line.strip() in data_file_header_names: - # lex.push_raw_text(line) # <- Save line for later - # break - - elif (line.strip() == 'Atoms'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - atoms_already_read = True - - # Before attempting to read atomic coordinates, first find - # the lattice vectors of the simulation's boundary box: - # Why do we care about the Simulation Boundary? - # Some LAMMPS data files store atomic coordinates in a - # complex format with 6 numbers, 3 floats, and 3 integers. - # The 3 floats are x,y,z coordinates. Any additional numbers - # following these are integers which tell LAMMPS which cell - # the particle belongs to, (in case it has wandered out of - # the original periodic boundary box). In order to find - # the true location of the particle, we need to offset that - # particle's position with the unit-cell lattice vectors: - # avec, bvec, cvec (or multiples thereof) - # avec, bvec, cvec are the axis of the parallelepiped which - # define the simulation's boundary. They are described here: - #http://lammps.sandia.gov/doc/Section_howto.html#howto-12 - if ((boundary_xlo==None) or (boundary_xhi==None) or - (boundary_ylo==None) or (boundary_yhi==None) or - (boundary_zlo==None) or (boundary_zhi==None)): - - raise InputError('Error: Either DATA file lacks a boundary-box header, or it is in the wrong\n' - ' place. At the beginning of the file, you need to specify the box size:\n' - ' xlo xhi ylo yhi zlo zhi (and xy xz yz if triclinic)\n' - ' These numbers should appear BEFORE the other sections in the data file\n' - ' (such as the \"Atoms\", \"Masses\", \"Bonds\", \"Pair Coeffs\" sections)\n' - '\n' - ' Use this format (example):\n' - ' -100.0 100.0 xhi xlo\n' - ' 0.0 200.0 yhi ylo\n' - ' -25.0 50.0 zhi zlo\n' - '\n' - 'For details, see http://lammps.sandia.gov/doc/read_data.html\n' - '\n' - ' (NOTE: If the atom coordinates are NOT followed by integers, then\n' - ' these numbers are all ignored, however you must still specify\n' - ' xlo, xhi, ylo, yhi, zlo, zhi. You can set them all to 0.0.)\n') - - if not (boundary_xy and boundary_yz and boundary_xz): - # Then use a simple rectangular boundary box: - avec = (boundary_xhi-boundary_xlo, 0.0, 0.0) - bvec = (0.0, boundary_yhi-boundary_ylo, 0.0) - cvec = (0.0, 0.0, boundary_zhi-boundary_zlo) - else: - # Triclinic geometry in LAMMPS is explained here: - # http://lammps.sandia.gov/doc/Section_howto.html#howto-12 - # http://lammps.sandia.gov/doc/read_data.html - avec = (boundary_xhi-boundary_xlo, 0.0, 0.0) - bvec = (boundary_xy, boundary_yhi-boundary_ylo, 0.0) - cvec = (boundary_xz, boundary_yz, boundary_zhi-boundary_zlo) - - - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if ((len(tokens) <= i_atomid) or - (len(tokens) <= i_atomtype) or - ((i_molid != None) and - (len(tokens) <= i_molid))): - raise InputError('Error: The number of columns in the \"Atoms\" section does\n' - ' not match the atom_style (see column name list above).\n') - elif ((len(tokens) != len(column_names)) and - (len(tokens) != len(column_names)+3) and - (not complained_atom_style_mismatch)): - complained_atom_style_mismatch = True - sys.stderr.write('Warning: The number of columns in the \"Atoms\" section does\n' - ' not match the atom_style (see column name list above).\n') - # this is not a very serious warning. - #no_warnings = False <--no need. commenting out - - - atomid = Intify(tokens[i_atomid]) - atomtype = Intify(tokens[i_atomtype]) - - molid = None - if i_molid: - molid = Intify(tokens[i_molid]) - - atomid2type[atomid] = atomtype - if i_molid: - atomid2mol[atomid] = molid - - - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - - tokens[i_atomid] = '$atom:id'+tokens[i_atomid] - #tokens[i_atomid] = '$atom:'+atomids_int2name[atomid] - # fill atomtype_int2str[] with a default name (change later): - #tokens[i_atomtype] = '@atom:type'+tokens[i_atomtype] - atomtype_name = 'type'+tokens[i_atomtype] - atomtypes_int2name[atomtype] = atomtype_name - tokens[i_atomtype] = '@atom:'+atomtype_name - - # Interpreting unit-cell counters - # If present, then unit-cell "flags" must be - # added to the x,y,z coordinates. - # - # For more details on unit-cell "flags", see: - # http://lammps.sandia.gov/doc/read_data.html - # "In the data file, atom lines (all lines or - # none of them) can optionally list 3 trailing - # integer values (nx,ny,nz), which are used to - # initialize the atom’s image flags. - # If nx,ny,nz values are not listed in the - # data file, LAMMPS initializes them to 0. - # Note that the image flags are immediately - # updated if an atom’s coordinates need to - # wrapped back into the simulation box." - - if (len(tokens) == len(column_names)+3): - nx = int(tokens[-3]) - ny = int(tokens[-2]) - nz = int(tokens[-1]) - x = float(tokens[i_x]) + nx*avec[0]+ny*bvec[0]+nz*cvec[0] - y = float(tokens[i_y]) + nx*avec[1]+ny*bvec[1]+nz*cvec[1] - z = float(tokens[i_z]) + nx*avec[2]+ny*bvec[2]+nz*cvec[2] - tokens[i_x] = str(x) - tokens[i_y] = str(y) - tokens[i_z] = str(z) - # Now get rid of them: - del tokens[-3:] - - - - # I can't use atomids_int2name or atomtypes_int2name yet - # because they probably have not been defined yet. - # (Instead assign these names in a later pass.) - - if i_molid: - tokens[i_molid] = '$mol:id'+tokens[i_molid] - l_data_atoms.append((' '*indent)+(' '.join(tokens)+'\n')) - needed_atomids.add(atomid) - - needed_atomtypes.add(atomtype) - # Not all atom_styles have molids. - # Check for this before adding. - if molid != None: - needed_molids.add(molid) - - for atomtype in needed_atomtypes: - assert(type(atomtype) is int) - if ((min_needed_atomtype == None) or - (min_needed_atomtype > atomtype)): - min_needed_atomtype = atomtype - if ((max_needed_atomtype == None) or - (max_needed_atomtype < atomtype)): - max_needed_atomtype = atomtype - - for atomid in needed_atomids: - assert(type(atomid) is int) - if ((min_needed_atomid == None) or - (min_needed_atomid > atomid)): - min_needed_atomid = atomid - if ((max_needed_atomid == None) or - (max_needed_atomid < atomid)): - max_needed_atomid = atomid - for molid in needed_molids: - assert(type(molid) is int) - if ((min_needed_molid == None) or - (min_needed_molid > molid)): - min_needed_molid = molid - if ((max_needed_molid == None) or - (max_needed_molid < molid)): - max_needed_molid = molid - - elif (line.strip() == 'Masses'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - # Read the next line of text but don't skip comments - comment_char_backup = lex.commenters - lex.commenters = '' - line = lex.ReadLine() - lex.commenters = comment_char_backup - - comment_text = '' - ic = line.find('#') - if ic != -1: - line = line[:ic] - comment_text = line[ic+1:].strip() - line = line.rstrip() - - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - - tokens = line.strip().split() - if len(tokens) > 0: - atomtype = Intify(tokens[0]) - atomtype_name = str(atomtype) - - if comment_text != '': - comment_tokens = comment_text.split() - # Assume the first word after the # is the atom type name - atomtype_name = comment_tokens[0] - - if BelongsToSel(atomtype, atomtype_selection): - #tokens[0] = '@atom:type'+tokens[0] - l_data_masses.append((' '*indent)+(' '.join(tokens)+'\n')) - # infer atom type names from comment strings? - if infer_types_from_comments: - if atomtype_name in atomtypes_name2int: - raise InputError('Error: duplicate atom type names in mass section: \"'+atomtype_name+'\"\n' - ' (By default '+g_program_name+' attempts to infer atom type names from\n' - ' comments which appear in the \"Masses\" section of your data file.)\n' - ' You can avoid this error by adding the \"-ignore-comments\" argument.\n') - atomtypes_name2int[atomtype_name] = atomtype - atomtypes_int2name[atomtype] = atomtype_name - else: - atomtypes_int2name[atomtype] = 'type'+str(atomtype) - - - elif (line.strip() == 'Velocities'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - tokens[0] = '$atom:id'+tokens[0] - #tokens[0] = '$atom:'+atomids_int2name[atomid] - #NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - l_data_velocities.append((' '*indent)+(' '.join(tokens)+'\n')) - - # non-point-like-particles: - elif (line.strip() == 'Ellipsoids'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - tokens[0] = '$atom:id'+tokens[0] - #tokens[0] = '$atom:'+atomids_int2name[atomid] - #NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - l_data_ellipsoids.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (line.strip() == 'Lines'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - tokens[0] = '$atom:id'+tokens[0] - #tokens[0] = '$atom:'+atomids_int2name[atomid] - #NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - l_data_lines.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (line.strip() == 'Triangles'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - tokens[0] = '$atom:id'+tokens[0] - #tokens[0] = '$atom:'+atomids_int2name[atomid] - #NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - l_data_triangles.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Bonds'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 4): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical line in Bonds section:\n' - ' \"'+line.strip()+'\"\n') - #tokens[0] = '$bond:id'+tokens[0] - #tokens[1] = '@bond:type'+tokens[1] - atomids = [None, None] - atomtypes = [None, None] - molids = [None, None] - in_selections = True - some_in_selection = False - for n in range(0,2): - atomids[n] = Intify(tokens[2+n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_bonds.append((' '*indent)+(' '.join(tokens)+'\n')) - elif some_in_selection: - sys.stderr.write('WARNING: SELECTION BREAKS BONDS\n') - sys.stderr.write(' (between atom ids: ') - - for n in range(0,2): - sys.stderr.write(str(atomids[n])+' ') - sys.stderr.write(')\n' - ' The atoms you selected are bonded\n' - ' to other atoms you didn\'t select.\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - - - elif (line.strip() == 'Angles'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line == '': - break - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 5): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical line in Angles section:\n' - ' \"'+line.strip()+'\"\n') - #tokens[0] = '$angle:id'+tokens[0] - #tokens[1] = '@angle:type'+tokens[1] - atomids = [None, None, None] - atomtypes = [None, None, None] - molids = [None, None, None] - in_selections = True - some_in_selection = False - for n in range(0,3): - atomids[n] = Intify(tokens[2+n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_angles.append((' '*indent)+(' '.join(tokens)+'\n')) - elif some_in_selection: - sys.stderr.write('WARNING: SELECTION BREAKS ANGLES\n') - sys.stderr.write(' (between atom ids: ') - for n in range(0,3): - sys.stderr.write(str(atomids[n])+' ') - sys.stderr.write(')\n' - ' The atoms you selected participate in 3-body \"Angle\"\n' - ' interactions with other atoms you didn\'t select.\n' - ' (They will be ignored.)\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - - elif (line.strip() == 'Dihedrals'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 6): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical line in Dihedrals section:\n' - ' \"'+line.strip()+'\"\n') - #tokens[0] = '$dihedral:id'+tokens[0] - #tokens[1] = '@dihedral:type'+tokens[1] - atomids = [None, None, None, None] - atomtypes = [None, None, None, None] - molids = [None, None, None, None] - in_selections = True - some_in_selection = False - for n in range(0,4): - atomids[n] = Intify(tokens[2+n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_dihedrals.append((' '*indent)+(' '.join(tokens)+'\n')) - elif some_in_selection: - sys.stderr.write('WARNING: SELECTION BREAKS DIHEDRALS\n') - sys.stderr.write(' (between atom ids: ') - for n in range(0,4): - sys.stderr.write(str(atomids[n])+' ') - sys.stderr.write(')\n' - ' The atoms you selected participate in 4-body \"Dihedral\"\n' - ' interactions with other atoms you didn\'t select.\n' - ' (They will be ignored.)\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - - elif (line.strip() == 'Impropers'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 6): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical line in Impropers section:\n' - ' \"'+line.strip()+'\"\n') - #tokens[0] = '$improper:id'+tokens[0] - #tokens[1] = '@improper:type'+tokens[1] - atomids = [None, None, None, None] - atomtypes = [None, None, None, None] - molids = [None, None, None, None] - in_selections = True - some_in_selection = False - for n in range(0,4): - atomids[n] = Intify(tokens[2+n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_impropers.append((' '*indent)+(' '.join(tokens)+'\n')) - elif some_in_selection: - sys.stderr.write('WARNING: SELECTION BREAKS IMPROPERS\n') - sys.stderr.write(' (between atom ids: ') - for n in range(0,4): - sys.stderr.write(str(atomids[n])+' ') - sys.stderr.write(')\n' - ' The atoms you selected participate in 4-body \"Improper\"\n' - ' interactions with other atoms you didn\'t select.\n' - ' (They will be ignored.)\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - - elif (line.strip() == 'Bond Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@bond:type'+tokens[0] - l_data_bond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Angle Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@angle:type'+tokens[0] - l_data_angle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Dihedral Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_dihedral_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Improper Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@improper:type'+tokens[0] - l_data_improper_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Pair Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - some_pair_coeffs_read = True - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 2): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical line in Pair Coeffs section:\n' - ' \"'+line.strip()+'\"\n') - atomtype_i_str = tokens[0] - if '*' in atomtype_i_str: - raise InputError('PROBLEM near or before '+ErrorLeader(infile, lineno)+'\n' - ' As of 2015-8, moltemplate forbids use of the "\*\" wildcard\n' - ' character in the \"Pair Coeffs\" section.\n') - else: - i = int(atomtype_i_str) - if ((not i) or - BelongsToSel(i, atomtype_selection)): - i_str = '@atom:type'+str(i) - tokens[0] = i_str - l_data_pair_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'PairIJ Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - some_pair_coeffs_read = True - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 2): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical line in Pair Coeffs section:\n' - ' \"'+line.strip()+'\"\n') - atomtype_i_str = tokens[0] - atomtype_j_str = tokens[1] - if (('*' in atomtype_i_str) or ('*' in atomtype_j_str)): - raise InputError('PROBLEM near or before '+ErrorLeader(infile, lineno)+'\n' - ' As of 2015-8, moltemplate forbids use of the "\*\" wildcard\n' - ' character in the \"PairIJ Coeffs\" section.\n') - else: - i = int(atomtype_i_str) - j = int(atomtype_j_str) - if (((not i) or BelongsToSel(i, atomtype_selection)) and - ((not j) or BelongsToSel(j, atomtype_selection))): - i_str = '@atom:type'+str(i) - j_str = '@atom:type'+str(j) - tokens[0] = i_str - tokens[1] = j_str - l_data_pair_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (tokens[0] == 'pair_coeff'): - some_pair_coeffs_read = True - if (len(tokens) < 3): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical pair_coeff command:\n' - ' \"'+line.strip()+'\"\n') - l_in_pair_coeffs.append(' '*indent+line.strip()) - - elif (tokens[0] == 'mass'): - some_pair_coeffs_read = True - if (len(tokens) < 3): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical \"mass\" command:\n' - ' \"'+line.strip()+'\"\n') - l_in_masses.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (tokens[0] == 'bond_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical bond_coeff command:\n' - ' \"'+line.strip()+'\"\n') - #tokens[1] = '@bond:type'+tokens[1] - l_in_bond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (tokens[0] == 'angle_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical angle_coeff command:\n' - ' \"'+line.strip()+'\"\n') - #tokens[1] = '@angle:type'+tokens[1] - l_in_angle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (tokens[0] == 'dihedral_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical dihedral_coeff command:\n' - ' \"'+line.strip()+'\"\n') - #tokens[1] = '@dihedral:type'+tokens[1] - l_in_dihedral_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (tokens[0] == 'improper_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical improper_coeff command:\n' - ' \"'+line.strip()+'\"\n') - #tokens[1] = '@improper:type'+tokens[1] - l_in_improper_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - - # -- class2 force fields -- - elif (line.strip() == 'BondBond Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@angle:type'+tokens[0] - l_data_bondbond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'BondAngle Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@angle:type'+tokens[0] - l_data_bondangle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'MiddleBondTorsion Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_middlebondtorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'EndBondTorsion Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_endbondtorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'AngleTorsion Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_angletorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'AngleAngleTorsion Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_angleangletorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'BondBond13 Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_bondbond13_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'AngleAngle Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@improper:type'+tokens[0] - l_data_angleangle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Angles By Type'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@angle:type'+tokens[0] - l_data_angles_by_type.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Dihedrals By Type'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@dihedral:type'+tokens[0] - l_data_dihedrals_by_type.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Impropers By Type'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@improper:type'+tokens[0] - l_data_impropers_by_type.append((' '*indent)+(' '.join(tokens)+'\n')) - - - # Figure out the size of the simulation box boundary: - elif ((len(tokens)==4) and - (tokens[2] == 'xlo') and - (tokens[3] == 'xhi') and - IsNumber(tokens[0]) and - IsNumber(tokens[1])): - boundary_xlo = float(tokens[0]) - boundary_xhi = float(tokens[1]) - - elif ((len(tokens)==4) and - (tokens[2] == 'ylo') and - (tokens[3] == 'yhi') and - IsNumber(tokens[0]) and - IsNumber(tokens[1])): - boundary_ylo = float(tokens[0]) - boundary_yhi = float(tokens[1]) - - elif ((len(tokens)==4) and - (tokens[2] == 'zlo') and - (tokens[3] == 'zhi') and - IsNumber(tokens[0]) and - IsNumber(tokens[1])): - boundary_zlo = float(tokens[0]) - boundary_zhi = float(tokens[1]) - - elif ((len(tokens)==6) and - (tokens[3] == 'xy') and - (tokens[4] == 'xz') and - (tokens[5] == 'yz') and - IsNumber(tokens[0]) and - IsNumber(tokens[1]) and - IsNumber(tokens[2])): - boundary_xy = float(tokens[0]) - boundary_xz = float(tokens[1]) - boundary_yz = float(tokens[2]) - - elif (tokens[0] == 'group'): - if (len(tokens) < 3): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical group command:\n' - ' \"'+line.strip()+'\"\n') - l_in_group.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif ((tokens[0] == 'fix') and (len(tokens) >= 4)): - if (tokens[3].find('rigid') == 0): - if (len(tokens) < 6): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n' - ' \"'+line.strip()+'\"\n') - l_in_fix_rigid.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (tokens[3].find('shake') == 0): - if (len(tokens) < 7): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n' - ' \"'+line.strip()+'\"\n') - l_in_fix_shake.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (tokens[3].find('poems') == 0): - if (len(tokens) < 4): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n' - ' \"'+line.strip()+'\"\n') - l_in_fix_poems.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (tokens[3].find('qeq') == 0): - if (len(tokens) < 8): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n' - ' \"'+line.strip()+'\"\n') - l_in_fix_qeq.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (tokens[3].find('qmmm') == 0): - if (len(tokens) < 8): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n' - ' \"'+line.strip()+'\"\n') - l_in_fix_qmmm.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (tokens[3].find('restrain') == 0): - sys.stderr('WARNING: fix \"'+tokens[3]+'\" commands are NOT understood by '+g_program_name+'.\n' - ' If you need restraints, add them to your final .LT file (eg. \"system.lt\"),\n' - ' (And be sure to use unique (full, long) moltemplate names for each $atom:.)\n' - ' Ignoring line \"'+line.strip()+'\"\n') - - else: - sys.stderr.write(' Ignoring line \"'+line.strip()+'\"\n') - - sys.stderr.write('\n\n') - - sys.stderr.write(' processing \"Atoms\" section (') - - # post-processing: - - if len(l_data_masses) == 0: - infer_types_from_comments = False - - # Pass 1 through l_data_atoms: - # Now do a second-pass throught the "l_data_atoms" section, and - # finish dealing with "infer_types_from_comments". - # During this pass, peplace the atomtype names and atomid names with - # atom type names which were inferred from comments read earlier. - - sys.stderr.write('pass1') - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - atomid = tokens[i_atomid] - if atomid.find('$atom:') == 0: - atomid = atomid[6:] - # convert to an integer - atomid = Intify(atomid) - - if infer_types_from_comments: - atomtype = tokens[i_atomtype] - # remove the "@atom:" prefix (we will put it back later) - if atomtype.find('@atom:') == 0: - atomtype = atomtype[6:] - # convert to an integer - atomtype = Intify(atomtype) - atomtype_name = atomtypes_int2name[atomtype] - if atomtype in atomids_by_type: - l_atomids = atomids_by_type[atomtype] - prev_count = len(l_atomids) - # lookup the most recently added atom of this type: - #prev_atomid_name = l_atomids[-1] - #ic = prev_atomid_name.rfind('_') - #prev_count = int(prev_atomid_name[ic+1:]) - atomid_name = atomtype_name+'_'+str(prev_count+1) - atomids_by_type[atomtype].append(atomid) - else: - atomids_by_type[atomtype] = [atomid] - atomid_name = atomtype_name+'_1' - atomids_int2name[atomid] = atomid_name - #atomids_name2str[atomid_name] = atomid - else: - atomids_int2name[atomid] = 'id'+str(atomid) - - sys.stderr.write(', pass2') - # Pass 2: If any atom types only appear once, simplify their atomid names. - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - - # remove the "@atom:" prefix (we will put it back later) - atomtype = tokens[i_atomtype] - if atomtype.find('@atom:') == 0: - atomtype = atomtype[6:] - atomtype = Intify(atomtype) - if infer_types_from_comments: - if len(atomids_by_type[atomtype]) == 1: - atomid = tokens[i_atomid] - if atomid.find('$atom:') == 0: - atomid = atomid[6:] - atomid = Intify(atomid) - atomtype_name = atomtypes_int2name[atomtype] - atomids_int2name[atomid] = atomtype_name - - sys.stderr.write(', pass3') - # Pass 3: substitute the atomid names and atom type names into l_data_atoms - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - atomid = tokens[i_atomid] - if atomid.find('$atom:') == 0: - atomid = atomid[6:] - # convert to an integer - atomid = Intify(atomid) - atomtype = tokens[i_atomtype] - if atomtype.find('@atom:') == 0: - atomtype = atomtype[6:] - atomtype = Intify(atomtype) - tokens = l_data_atoms[i].split() - tokens[i_atomid] = '$atom:'+atomids_int2name[atomid] - tokens[i_atomtype] = '@atom:'+atomtypes_int2name[atomtype] - l_data_atoms[i] = (' '*indent)+(' '.join(tokens)+'\n') - sys.stderr.write(')\n') - - - if len(l_data_atoms) == 0: - raise InputError('Error('+g_program_name+'): You have no atoms in you selection!\n' - '\n' - ' Either you have chosen a set of atoms, molecules, or atom types which\n' - ' does not exist, or there is a problem with (the format of) your\n' - ' arguments. Check the documentation and examples.\n') - - - # --- Now delete items that were not selected from the other lists --- - - # --- MASSES --- - - # delete masses for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_data_masses): - line = l_data_masses[i_line] - tokens = line.strip().split() - atomtype = Intify(tokens[0]) - if ((not (atomtype in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype, atomtype_selection)))): - del l_data_masses[i_line] - else: - atomtype_name = atomtypes_int2name[atomtype] - tokens[0] = '@atom:'+atomtype_name - l_data_masses[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - - - # --- PAIR COEFFS --- - - # delete data_pair_coeffs for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_data_pair_coeffs): - line = l_data_pair_coeffs[i_line] - tokens = line.strip().split() - assert(len(tokens) > 0) - split_colon = tokens[0].split(':') - assert(len(split_colon) == 2) - atomtype = Intify(split_colon[1]) - if ((not (atomtype in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype, atomtype_selection)))): - del l_data_pair_coeffs[i_line] - else: - i_line += 1 - - # delete data_pairij_coeffs for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_data_pairij_coeffs): - line = l_data_pairij_coeffs[i_line] - tokens = line.strip().split() - assert(len(tokens) > 0) - split_colon_I = tokens[0].split(':') - assert(len(split_colon_I) == 2) - atomtype_I = Intify(split_colon_I[1]) - split_colon_J = tokens[1].split(':') - assert(len(split_colon_J) == 2) - atomtype_J = Intify(split_colon_J[1]) - if (((not (atomtype_I in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype_I, atomtype_selection)))) - or - ((not (atomtype_J in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype_J, atomtype_selection))))): - del l_data_pairij_coeffs[i_line] - else: - i_line += 1 - - # delete in_pair_coeffs for atom we don't care about anymore: - i_line = 0 - while i_line < len(l_in_pair_coeffs): - line = l_in_pair_coeffs[i_line] - tokens = line.strip().split() - atomtype_i_str = tokens[1] - atomtype_j_str = tokens[2] - #if (('*' in atomtype_i_str) or - # ('*' in atomtype_j_str)): - # sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n' - # ' pair_coeff command contains a \"*\" character.\n' - # ' Keep in mind that using moltemplate.sh you can manually change the\n' - # ' numbers assigned to each atom type (when using -a or -b). Make sure\n' - # ' nor to accidentally change the order of atom types in one of these\n' - # ' pair_coeff commands. For example, commands like\n' - # ' pair_coeff 10*4 20*10 0.15 3.6\n' - # ' can be generated by moltemplate.sh, however\n' - # ' they may be rejected by LAMMPS (because LAMMPS prefers this\n' - # ' pair_coeff 4*10 10*20 0.15 3.6)\n' - # ' Later on, you may want to check to make sure moltemplate.sh\n' - # ' is not doing this. (Fortunately you never have to worry unless\n' - # ' you are using the -a or -b arguments with moltemplate.sh)\n') - - if ('*' in atomtype_i_str): - atomtype_i_tokens = atomtype_i_str.split('*') - - if atomtype_i_tokens[0] == '': - if (min_sel_atomtype and - (min_sel_atomtype < min_needed_atomtype)): - i_a = min_sel_atomtype - else: - i_a = min_needed_atomtype - else: - i_a = Intify(atomtype_i_tokens[0]) - - if atomtype_i_tokens[1] == '': - if (max_sel_atomtype and - (max_sel_atomtype > max_needed_atomtype)): - i_b = max_sel_atomtype - else: - i_b = max_needed_atomtype - else: - i_b = Intify(atomtype_i_tokens[1]) - - else: - i_a = i_b = Intify(atomtype_i_str) - - i_a_final = None - i_b_final = None - for i in range(i_a, i_b+1): - if ((i in needed_atomtypes) or (min_sel_atomtype <= i)): - i_a_final = i - break - for i in reversed(range(i_a, i_b+1)): - if ((i in needed_atomtypes) or (max_sel_atomtype >= i)): - i_b_final = i - break - - #if i_a_final and i_b_final: - # if i_a_final == i_b_final: - # i_str = '@atom:type'+str(i_a_final) - # tokens[1] = i_str - # else: - # i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}' - - - - if ('*' in atomtype_j_str): - atomtype_j_tokens = atomtype_j_str.split('*') - - if atomtype_j_tokens[0] == '': - if (min_sel_atomtype and - (min_sel_atomtype < min_needed_atomtype)): - j_a = min_sel_atomtype - else: - j_a = min_needed_atomtype - else: - j_a = Intify(atomtype_j_tokens[0]) - - if atomtype_j_tokens[1] == '': - if (max_sel_atomtype and - (max_sel_atomtype > max_needed_atomtype)): - j_b = max_sel_atomtype - else: - j_b = max_needed_atomtype - else: - j_b = Intify(atomtype_j_tokens[1]) - - else: - j_a = j_b = Intify(atomtype_j_str) - - j_a_final = None - j_b_final = None - for j in range(j_a, j_b+1): - if ((j in needed_atomtypes) or (min_sel_atomtype <= j)): - j_a_final = j - break - for j in reversed(range(j_a, j_b+1)): - if ((j in needed_atomtypes) or (max_sel_atomtype >= j)): - j_b_final = j - break - - #if j_a_final and j_b_final: - # if j_a_final == j_b_final: - # j_str = '@atom:type'+str(j_a_final) - # tokens[1] = j_str - # else: - # j_str = '@{atom:type'+str(j_a_final)+'}*@{atom:type'+str(j_b_final)+'}' - - - - if not (i_a_final and i_b_final and j_a_final and j_b_final): - del l_in_pair_coeffs[i_line] - elif (('*' in atomtype_i_str) or ('*' in atomtype_j_str)): - del l_in_pair_coeffs[i_line] - for i in range(i_a_final, i_b_final+1): - for j in range(j_a_final, j_b_final+1): - if j >= i: - #tokens[1] = '@atom:type'+str(i) - #tokens[2] = '@atom:type'+str(j) - tokens[1] = '@atom:'+atomtypes_int2name[i] - tokens[2] = '@atom:'+atomtypes_int2name[j] - l_in_pair_coeffs.insert(i_line, - (' '*indent)+(' '.join(tokens)+'\n')) - i_line += 1 - else: - #tokens[1] = '@atom:type'+tokens[1] - #tokens[2] = '@atom:type'+tokens[2] - tokens[1] = '@atom:'+atomtypes_int2name[int(tokens[1])] - tokens[2] = '@atom:'+atomtypes_int2name[int(tokens[2])] - l_in_pair_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - - - - # delete mass commands for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_in_masses): - line = l_in_masses[i_line] - tokens = line.strip().split() - atomtype_i_str = tokens[1] - #if (('*' in atomtype_i_str) or - # ('*' in atomtype_j_str)): - # sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n' - # ' pair_coeff command contains a \"*\" character.\n' - # ' Keep in mind that using moltemplate.sh you can manually change the\n' - # ' numbers assigned to each atom type (when using -a or -b). Make sure\n' - # ' nor to accidentally change the order of atom types in one of these\n' - # ' pair_coeff commands. For example, commands like\n' - # ' pair_coeff 10*4 20*10 0.15 3.6\n' - # ' can be generated by moltemplate.sh, however\n' - # ' they may be rejected by LAMMPS (because LAMMPS prefers this\n' - # ' pair_coeff 4*10 10*20 0.15 3.6)\n' - # ' Later on, you may want to check to make sure moltemplate.sh\n' - # ' is not doing this. (Fortunately you never have to worry unless\n' - # ' you are using the -a or -b arguments with moltemplate.sh)\n') - - if ('*' in atomtype_i_str): - atomtype_i_tokens = atomtype_i_str.split('*') - - if atomtype_i_tokens[0] == '': - if (min_sel_atomtype and - (min_sel_atomtype < min_needed_atomtype)): - i_a = min_sel_atomtype - else: - i_a = min_needed_atomtype - else: - i_a = Intify(atomtype_i_tokens[0]) - - if atomtype_i_tokens[1] == '': - if (max_sel_atomtype and - (max_sel_atomtype > max_needed_atomtype)): - i_b = max_sel_atomtype - else: - i_b = max_needed_atomtype - else: - i_b = Intify(atomtype_i_tokens[1]) - - else: - i_a = i_b = Intify(atomtype_i_str) - - i_a_final = None - i_b_final = None - for i in range(i_a, i_b+1): - if ((i in needed_atomtypes) or (min_sel_atomtype <= i)): - i_a_final = i - break - for i in reversed(range(i_a, i_b+1)): - if ((i in needed_atomtypes) or (max_sel_atomtype >= i)): - i_b_final = i - break - #if i_a_final and i_b_final: - # if i_a_final == i_b_final: - # i_str = '@atom:type'+str(i_a_final) - # tokens[1] = i_str - # else: - # i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}' - - if not (i_a_final and i_b_final and j_a_final and j_b_final): - del l_in_masses[i_line] - elif ('*' in atomtype_i_str): - del l_in_masses[i_line] - for i in range(i_a_final, i_b_final+1): - #tokens[1] = '@atom:type'+str(i) - tokens[1] = '@atom:'+atomtypes_int2name[i] - # CONTINUEHERE: CHECK THAT THIS IS WORKING - l_in_masses.insert(i_line, (' '*indent)+(' '.join(tokens)+'\n')) - i_line += 1 - else: - assert(i_a == i_b) - #tokens[1] = '@atom:type'+str(i_a) - tokens[1] = '@atom:'+atomtypes_int2name[i_a] - # CONTINUEHERE: CHECK THAT THIS IS WORKING - l_in_masses[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - - - - # --- BONDS AND BOND COEFFS --- - - # delete lines from data_bonds if they involve atoms we don't care about - i_line = 0 - while i_line < len(l_data_bonds): - line = l_data_bonds[i_line] - tokens = line.strip().split() - assert(len(tokens) == 4) - - bondid = Intify(tokens[0]) - bondtype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - #if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$bond:id'+str(bondid) - tokens[1] = '@bond:type'+str(bondtype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - tokens[2] = '$atom:'+atomids_int2name[atomid1] - tokens[3] = '$atom:'+atomids_int2name[atomid2] - needed_bondids.add(bondid) - needed_bondtypes.add(bondtype) - l_data_bonds[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - #else: - # del l_data_bonds[i_line] - - # delete data_bond_coeffs for bondtypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bond_coeffs): - line = l_data_bond_coeffs[i_line] - tokens = line.strip().split() - bondtype = Intify(tokens[0]) - if (not (bondtype in needed_bondtypes)): - del l_data_bond_coeffs[i_line] - else: - tokens[0] = '@bond:type'+str(bondtype) - l_data_bond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - # delete in_bond_coeffs for bondtypes we don't care about anymore: - for bondtype in needed_bondtypes: - assert(type(bondtype) is int) - if ((min_needed_bondtype == None) or - (min_needed_bondtype > bondtype)): - min_needed_bondtype = bondtype - if ((max_needed_bondtype == None) or - (max_needed_bondtype < bondtype)): - max_needed_bondtype = bondtype - for bondid in needed_bondids: - assert(type(bondid) is int) - if ((min_needed_bondid == None) or - (min_needed_bondid > bondid)): - min_needed_bondid = bondid - if ((max_needed_bondid == None) or - (max_needed_bondid < bondid)): - max_needed_bondid = bondid - - - i_line = 0 - while i_line < len(l_in_bond_coeffs): - line = l_in_bond_coeffs[i_line] - tokens = line.strip().split() - bondtype_str = tokens[1] - - if ('*' in bondtype_str): - bondtype_tokens = bondtype_str.split('*') - - if bondtype_tokens[0] == '': - i_a = min_needed_bondtype - else: - i_a = Intify(bondtype_tokens[0]) - - if bondtype_tokens[1] == '': - i_b = max_needed_bondtype - else: - i_b = Intify(bondtype_tokens[1]) - - else: - i_a = Intify(bondtype_str) - i_b = i_a - - if i_a < min_needed_bondtype: - i_a = min_needed_bondtype - if i_b > max_needed_bondtype: - i_b = max_needed_bondtype - - #if i_a == i_b: - # i_str = '@bond:type'+str(i_a) - # tokens[1] = i_str - #else: - # i_str = '@{bond:type'+str(j_a)+'}*@{bond:type'+str(j_b)+'}' - - if ('*' in bondtype_str): - del l_in_bond_coeffs[i_line] - for i in range(i_a, i_b+1): - if (i in needed_bondtypes): - tokens[1] = '@bond:type'+str(i) - l_in_bond_coeffs.insert(i_line, - (' '*indent)+(' '.join(tokens)+'\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of bond types in data file is not consistent with the\n' - ' number of bond types you have define bond_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_bondtypes): - tokens[1] = '@bond:type'+str(i_a) - l_in_bond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - else: - del l_in_bond_coeffs[i_line] - - - - - - # --- ANGLES AND ANGLE COEFFS --- - - # delete lines from data_angles if they involve atoms we don't care about - i_line = 0 - while i_line < len(l_data_angles): - line = l_data_angles[i_line] - tokens = line.strip().split() - assert(len(tokens) == 5) - - angleid = Intify(tokens[0]) - angletype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - atomid3 = Intify(tokens[4]) - #if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$angle:id'+str(angleid) - tokens[1] = '@angle:type'+str(angletype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - #tokens[4] = '$atom:id'+str(atomid3) - tokens[2] = '$atom:'+atomids_int2name[atomid1] - tokens[3] = '$atom:'+atomids_int2name[atomid2] - tokens[4] = '$atom:'+atomids_int2name[atomid3] - needed_angleids.add(angleid) - needed_angletypes.add(angletype) - l_data_angles[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - #else: - # del l_data_angles[i_line] - - # delete data_angle_coeffs for angletypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_angle_coeffs): - line = l_data_angle_coeffs[i_line] - tokens = line.strip().split() - angletype = Intify(tokens[0]) - if (not (angletype in needed_angletypes)): - del l_data_angle_coeffs[i_line] - else: - tokens[0] = '@angle:type'+str(angletype) - l_data_angle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - # --- class2specific ---- - # Do the same for BondBond and BondAngle Coeffs: - # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: - # angle_coeff, dihedral_coeff, and improper_coeff commands. - # THERE ARE NO bondbond_coeff commands, or bondangle_coeff commands, - # etc..., so we dont have to worry about l_in_bondbond_coeffs,... - # delete data_bondbond_coeffs for angletypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bondbond_coeffs): - line = l_data_bondbond_coeffs[i_line] - tokens = line.strip().split() - angletype = Intify(tokens[0]) - if (not (angletype in needed_angletypes)): - del l_data_bondbond_coeffs[i_line] - else: - tokens[0] = '@angle:type'+str(angletype) - l_data_bondbond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # delete data_bondangle_coeffs for angletypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bondangle_coeffs): - line = l_data_bondangle_coeffs[i_line] - tokens = line.strip().split() - angletype = Intify(tokens[0]) - if (not (angletype in needed_angletypes)): - del l_data_bondangle_coeffs[i_line] - else: - tokens[0] = '@angle:type'+str(angletype) - l_data_bondangle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # --- end of class2specific ---- - - - # delete in_angle_coeffs for angletypes we don't care about anymore: - for angletype in needed_angletypes: - assert(type(angletype) is int) - if ((min_needed_angletype == None) or - (min_needed_angletype > angletype)): - min_needed_angletype = angletype - if ((max_needed_angletype == None) or - (max_needed_angletype < angletype)): - max_needed_angletype = angletype - for angleid in needed_angleids: - assert(type(angleid) is int) - if ((min_needed_angleid == None) or - (min_needed_angleid > angleid)): - min_needed_angleid = angleid - if ((max_needed_angleid == None) or - (max_needed_angleid < angleid)): - max_needed_angleid = angleid - - i_line = 0 - while i_line < len(l_in_angle_coeffs): - line = l_in_angle_coeffs[i_line] - tokens = line.strip().split() - angletype_str = tokens[1] - - if ('*' in angletype_str): - angletype_tokens = angletype_str.split('*') - - if angletype_tokens[0] == '': - i_a = min_needed_angletype - else: - i_a = Intify(angletype_tokens[0]) - - if angletype_tokens[1] == '': - i_b = max_needed_angletype - else: - i_b = Intify(angletype_tokens[1]) - - else: - i_a = i_b = Intify(angletype_str) - - if i_a < min_needed_angletype: - i_a = min_needed_angletype - if i_b > max_needed_angletype: - i_b = max_needed_angletype - - #if i_a == i_b: - # i_str = '@angle:type'+str(i_a) - # tokens[1] = i_str - #else: - # i_str = '@{angle:type'+str(j_a)+'}*@{angle:type'+str(j_b)+'}' - - if ('*' in angletype_str): - del l_in_angle_coeffs[i_line] - for i in range(i_a, i_b+1): - if (i in needed_angletypes): - tokens[1] = '@angle:type'+str(i) - l_in_angle_coeffs.insert(i_line, - (' '*indent)+(' '.join(tokens)+'\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of angle types in data file is not consistent with the\n' - ' number of angle types you have define angle_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_angletypes): - tokens[1] = '@angle:type'+str(i_a) - l_in_angle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - else: - del l_in_angle_coeffs[i_line] - - - - - # --- DIHEDRALS AND DIHEDRAL COEFFS --- - - # delete lines from data_dihedrals if they involve atoms we don't care about - i_line = 0 - while i_line < len(l_data_dihedrals): - line = l_data_dihedrals[i_line] - tokens = line.strip().split() - assert(len(tokens) == 6) - - dihedralid = Intify(tokens[0]) - dihedraltype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - atomid3 = Intify(tokens[4]) - atomid4 = Intify(tokens[5]) - #if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$dihedral:id'+str(dihedralid) - tokens[1] = '@dihedral:type'+str(dihedraltype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - #tokens[4] = '$atom:id'+str(atomid3) - #tokens[5] = '$atom:id'+str(atomid4) - tokens[2] = '$atom:'+atomids_int2name[atomid1] - tokens[3] = '$atom:'+atomids_int2name[atomid2] - tokens[4] = '$atom:'+atomids_int2name[atomid3] - tokens[5] = '$atom:'+atomids_int2name[atomid4] - - needed_dihedralids.add(dihedralid) - needed_dihedraltypes.add(dihedraltype) - l_data_dihedrals[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - #else: - # del l_data_dihedrals[i_line] - - # delete data_dihedral_coeffs for dihedraltypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_dihedral_coeffs): - line = l_data_dihedral_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_dihedral_coeffs[i_line] - else: - tokens[0] = '@dihedral:type'+str(dihedraltype) - l_data_dihedral_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - # --- class2specific ---- - # Do the same for MiddleBondTorsion, EndBondTorsion, AngleTorsion, - # AngleAngleTorsion, and BondBond13 Coeffs - # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: - # angle_coeff, dihedral_coeff, and improper_coeff commands. - # THERE ARE NO "middlebondtorsion_coeff" commands, etc...so we don't - # have to worry about dealing with "l_in_middlebondtorsion_coeffs",... - # delete data_middlebondtorsion_coeffs for dihedraltypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_middlebondtorsion_coeffs): - line = l_data_middlebondtorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_middlebondtorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type'+str(dihedraltype) - l_data_middlebondtorsion_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # delete data_endbondtorsion_coeffs for dihedraltypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_endbondtorsion_coeffs): - line = l_data_endbondtorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_endbondtorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type'+str(dihedraltype) - l_data_endbondtorsion_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # delete data_angletorsion_coeffs for dihedraltypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_angletorsion_coeffs): - line = l_data_angletorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_angletorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type'+str(dihedraltype) - l_data_angletorsion_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # delete data_angleangletorsion_coeffs for dihedraltypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_angleangletorsion_coeffs): - line = l_data_angleangletorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_angleangletorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type'+str(dihedraltype) - l_data_angleangletorsion_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # delete data_bondbond13_coeffs for dihedraltypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bondbond13_coeffs): - line = l_data_bondbond13_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_bondbond13_coeffs[i_line] - else: - tokens[0] = '@dihedral:type'+str(dihedraltype) - l_data_bondbond13_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # --- end of class2specific ---- - - - # delete in_dihedral_coeffs for dihedraltypes we don't care about anymore: - for dihedraltype in needed_dihedraltypes: - assert(type(dihedraltype) is int) - if ((min_needed_dihedraltype == None) or - (min_needed_dihedraltype > dihedraltype)): - min_needed_dihedraltype = dihedraltype - if ((max_needed_dihedraltype == None) or - (max_needed_dihedraltype < dihedraltype)): - max_needed_dihedraltype = dihedraltype - for dihedralid in needed_dihedralids: - assert(type(dihedralid) is int) - if ((min_needed_dihedralid == None) or - (min_needed_dihedralid > dihedralid)): - min_needed_dihedralid = dihedralid - if ((max_needed_dihedralid == None) or - (max_needed_dihedralid < dihedralid)): - max_needed_dihedralid = dihedralid - - i_line = 0 - while i_line < len(l_in_dihedral_coeffs): - line = l_in_dihedral_coeffs[i_line] - tokens = line.strip().split() - dihedraltype_str = tokens[1] - - if ('*' in dihedraltype_str): - dihedraltype_tokens = dihedraltype_str.split('*') - - if dihedraltype_tokens[0] == '': - i_a = min_needed_dihedraltype - else: - i_a = Intify(dihedraltype_tokens[0]) - - if dihedraltype_tokens[1] == '': - i_b = max_needed_dihedraltype - else: - i_b = Intify(dihedraltype_tokens[1]) - - else: - i_a = i_b = Intify(dihedraltype_str) - - if i_a < min_needed_dihedraltype: - i_a = min_needed_dihedraltype - if i_b > max_needed_dihedraltype: - i_b = max_needed_dihedraltype - - #if i_a == i_b: - # i_str = '@dihedral:type'+str(i_a) - # tokens[1] = i_str - #else: - # i_str = '@{dihedral:type'+str(j_a)+'}*@{dihedral:type'+str(j_b)+'}' - - if ('*' in dihedraltype_str): - del l_in_dihedral_coeffs[i_line] - for i in range(i_a, i_b+1): - if (i in needed_dihedraltypes): - tokens[1] = '@dihedral:type'+str(i) - l_in_dihedral_coeffs.insert(i_line, - (' '*indent)+(' '.join(tokens)+'\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of dihedral types in data file is not consistent with the\n' - ' number of dihedral types you have define dihedral_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_dihedraltypes): - tokens[1] = '@dihedral:type'+str(i_a) - l_in_dihedral_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - else: - del l_in_dihedral_coeffs[i_line] - - - - # --- IMPROPERS AND IMPROPER COEFFS --- - - # delete lines from data_impropers if they involve atoms we don't care about - i_line = 0 - while i_line < len(l_data_impropers): - line = l_data_impropers[i_line] - tokens = line.strip().split() - assert(len(tokens) == 6) - - improperid = Intify(tokens[0]) - impropertype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - atomid3 = Intify(tokens[4]) - atomid4 = Intify(tokens[5]) - #if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$improper:id'+str(improperid) - tokens[1] = '@improper:type'+str(impropertype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - #tokens[4] = '$atom:id'+str(atomid3) - #tokens[5] = '$atom:id'+str(atomid4) - tokens[2] = '$atom:'+atomids_int2name[atomid1] - tokens[3] = '$atom:'+atomids_int2name[atomid2] - tokens[4] = '$atom:'+atomids_int2name[atomid3] - tokens[5] = '$atom:'+atomids_int2name[atomid4] - - needed_improperids.add(improperid) - needed_impropertypes.add(impropertype) - l_data_impropers[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - #else: - # del l_data_impropers[i_line] - - # delete data_improper_coeffs for impropertypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_improper_coeffs): - line = l_data_improper_coeffs[i_line] - tokens = line.strip().split() - impropertype = Intify(tokens[0]) - if (not (impropertype in needed_impropertypes)): - del l_data_improper_coeffs[i_line] - else: - tokens[0] = '@improper:type'+str(impropertype) - l_data_improper_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - # --- class2specific ---- - # Do the same for AngleAngle Coeffs - # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: - # angle_coeff, dihedral_coeff, and improper_coeff commands. - # THERE ARE NO "angleangle_coeff" commands, etc...so we don't - # have to worry about dealing with "l_in_angleangle_coeffs",... - # delete data_middlebondtorsion_coeffs for dihedraltypes we don't care about anymore: - # delete data_angleangle_coeffs for impropertypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_angleangle_coeffs): - line = l_data_angleangle_coeffs[i_line] - tokens = line.strip().split() - impropertype = Intify(tokens[0]) - if (not (impropertype in needed_impropertypes)): - del l_data_angleangle_coeffs[i_line] - else: - tokens[0] = '@improper:type'+str(impropertype) - l_data_angleangle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # --- end of class2specific ---- - - - # delete in_improper_coeffs for impropertypes we don't care about anymore: - for impropertype in needed_impropertypes: - assert(type(impropertype) is int) - if ((min_needed_impropertype == None) or - (min_needed_impropertype > impropertype)): - min_needed_impropertype = impropertype - if ((max_needed_impropertype == None) or - (max_needed_impropertype < impropertype)): - max_needed_impropertype = impropertype - for improperid in needed_improperids: - assert(type(improperid) is int) - if ((min_needed_improperid == None) or - (min_needed_improperid > improperid)): - min_needed_improperid = improperid - if ((max_needed_improperid == None) or - (max_needed_improperid < improperid)): - max_needed_improperid = improperid - - i_line = 0 - while i_line < len(l_in_improper_coeffs): - line = l_in_improper_coeffs[i_line] - tokens = line.strip().split() - impropertype_str = tokens[1] - - if ('*' in impropertype_str): - impropertype_tokens = impropertype_str.split('*') - - if impropertype_tokens[0] == '': - i_a = min_needed_impropertype - else: - i_a = Intify(impropertype_tokens[0]) - - if impropertype_tokens[1] == '': - i_b = max_needed_impropertype - else: - i_b = Intify(impropertype_tokens[1]) - - else: - i_a = i_b = Intify(impropertype_str) - - if i_a < min_needed_impropertype: - i_a = min_needed_impropertype - if i_b > max_needed_impropertype: - i_b = max_needed_impropertype - - #if i_a == i_b: - # i_str = '@improper:type'+str(i_a) - # tokens[1] = i_str - #else: - # i_str = '@{improper:type'+str(j_a)+'}*@{improper:type'+str(j_b)+'}' - - if ('*' in impropertype_str): - del l_in_improper_coeffs[i_line] - for i in range(i_a, i_b+1): - if (i in needed_impropertypes): - tokens[1] = '@improper:type'+str(i) - l_in_improper_coeffs.insert(i_line, - (' '*indent)+(' '.join(tokens)+'\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of improper types in data file is not consistent with the\n' - ' number of improper types you have define improper_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_impropertypes): - tokens[1] = '@improper:type'+str(i_a) - l_in_improper_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - else: - del l_in_improper_coeffs[i_line] - - # --- GROUPS --- - - # Now parse through all of the "group" commands and try and figure - # out if any of these groups contain any of the atoms we are keeping. - # If so, then save the group and write it out. - # (I hate trying to parse this kind of text.) - - #if len(l_in_group) > 0: - # sys.stderr.write('\n' - # ' --groups-- Attempting to parse \"group\" commands.\n' - # ' This may cause '+g_program_name+' to crash.\n' - # ' If so, comment out all group commands in your input script(s), and\n' - # ' try again. (And please report the error. -Andrew 2014-10-30)\n') - - i_line = 0 - groups_needed = set(['all']) - while i_line < len(l_in_group): - line = l_in_group[i_line] - tokens = line.strip().split() - delete_this_command = False - explicit_definition = False - if len(tokens) < 3: - delete_this_command = True - group_name = tokens[1] - specifier_style = tokens[2] - str_logical = '' - str_selection = '' - if specifier_style[0:4] == 'type': - str_logical+=specifier_style[4:] - explicit_definition = True - specifier_style = 'type' - elif specifier_style == 'id': - str_logical+=specifier_style[2:] - explicit_definition = True - specifier_style = 'id' - elif specifier_style == 'molecule': - str_logical+=specifier_style[8:] - specifier_style = 'molecule' - explicit_definition = True - - if explicit_definition: - i_token_sel_min = 3 - if len(tokens) <= i_token_sel_min: - sys.stderr.write('WARNING: possible syntax error on this line:\n' - +' '+l_in_group[i_line]+'\n') - delete_this_command = True - if str_logical == '': - str_logical = tokens[i_token_sel_min] - if not str_logical[0].isdigit(): - i_token_sel_min += 1 - if len(tokens) <= i_token_sel_min: - tokens.append('') - else: - tokens.insert(i_token_sel_min, str_logical) - - i_token_sel_max = len(tokens)-1 - - for i in range(i_token_sel_min, len(tokens)): - if tokens[i].isdigit(): - break - else: - i_token_sel_max = i - - assert(len(tokens) > i_token_sel_min) - - if str_logical[0:2] in ('<=','>=','==','!=','<>'): - tokens[i_token_sel_min] = str_logical[2:] + tokens[i_token_sel_min] - str_logical = str_logical[0:2] - if str_logical == '<=': - l_group_selection = [ (None,int(tokens[i_token_sel_min])) ] - elif str_logical == '>=': - l_group_selection = [ (int(tokens[i_token_sel_min]),None) ] - elif str_logical == '==': - l_group_selection = [ (int(tokens[i_token_sel_min]), - int(tokens[i_token_sel_min])) ] - elif str_logical == '!=': - l_group_selection = [ (None,int(tokens[i_token_sel_min])-1), - (int(tokens[i_token_sel_min])+1,None)] - elif str_logical == '<>': - l_group_selection = [ (int(tokens[i_token_sel_min]), - int(tokens[i_token_sel_max])) ] - - elif str_logical[0:1] in ('<','>'): - tokens[i_token_sel_min] = str_logical[1:] + tokens[i_token_sel_min] - str_logical = str_logical[0:1] - if str_logical == '<': - l_group_selection = [(None,int(tokens[i_token_sel_min])-1)] - elif str_logical == '>': - l_group_selection = [(int(tokens[i_token_sel_min])+1,None)] - else: - str_selection = ' '.join(tokens[i_token_sel_min:i_token_sel_max+1]) - l_group_selection = LammpsSelectToIntervals(str_selection, - slice_delim=':', - or_delim=' ') - - mn, mx = IntervalListToMinMax(l_group_selection) - if mn == None: - mn = 1 - filtered_selection=[] - if specifier_style == 'type': - if mx == None: - mx = max_needed_atomtype - for i in range(mn, mx+1): - if (BelongsToSel(i, l_group_selection) - and (i in needed_atomtypes)): - filtered_selection.append((i,i)) - elif specifier_style == 'id': - if mx == None: - mx = max_needed_atomid - for i in range(mn, mx+1): - if (BelongsToSel(i, l_group_selection) - and (i in needed_atomids)): - filtered_selection.append((i,i)) - elif specifier_style == 'molecule': - if mx == None: - mx = max_needed_molid - for i in range(mn, mx+1): - if (BelongsToSel(i, l_group_selection) - and (i in needed_molids)): - filtered_selection.append((i,i)) - - - MergeIntervals(filtered_selection) - - - if len(filtered_selection) > 0: - - tokens = ['group', group_name, specifier_style] - for interval in filtered_selection: - a = interval[0] - b = interval[1] - - if specifier_style == 'type': - if a == b: - tokens.append('@atom:type'+str(a)) - else: - tokens.append('@{atom:type'+str(a)+ - '}:@{atom:type'+str(b)+'}') - - if specifier_style == 'id': - if a == b: - tokens.append('$atom:id'+str(a)) - else: - tokens.append('${atom:id'+str(a) - +'}:${atom:id'+str(b)+'}') - - if specifier_style == 'molecule': - if a == b: - tokens.append('$mol:id'+str(a)) - else: - tokens.append('${mol:id'+str(a)+ - '}:${mol:id'+str(b)+'}') - - - # Commenting out next two lines. (This is handled later.) - #l_in_group[i_line] = ' '.join(tokens) - #groups_needed.add(group_name) - - else: - delete_this_command = True - - - else: - if len(tokens) > 3: - if tokens[2] == 'union': - i_token = 3 - while i_token < len(tokens): - if not (tokens[i_token] in groups_needed): - del tokens[i_token] - else: - i_token += 1 - # if none of the groups contain atoms we need, - # then delete the entire command - if len(tokens) <= 3: - delete_this_command = True - elif tokens[2] == 'intersect': - i_token = 3 - while i_token < len(tokens): - if not (tokens[i_token] in groups_needed): - # if any of the groups we need are empty - # then delete the command - delete_this_command = True - break - i_token += 1 - elif (tokens[2] == 'subtract') and (len(tokens) >= 5): - if not (tokens[3] in groups_needed): - delete_this_command = True - i_token = 4 - while i_token < len(tokens): - if not (tokens[i_token] in groups_needed): - del tokens[i_token] - else: - i_token += 1 - else: - # Otherwise I don't recongize the syntax of this - # group command. In that case, I just delete it. - delete_this_command = True - - elif tokens[2] == 'clear': - pass - elif tokens[2] == 'delete': - pass - else: - delete_this_command = True - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_group[i_line].rstrip()+'\"\n') - del l_in_group[i_line] - else: - groups_needed.add(group_name) - l_in_group[i_line] = (' '*indent) + ' '.join(tokens) + '\n' - i_line += 1 - - - - # --- fix rigid --- - - i_line = 0 - while i_line < len(l_in_fix_rigid): - line = l_in_fix_rigid[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('rigid') == 0) - if group_name in groups_needed: - delete_this_command = False - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_rigid[i_line].rstrip()+'\"\n') - del l_in_fix_rigid[i_line] - else: - l_in_fix_rigid[i_line] = (' '*indent) + ' '.join(tokens) + '\n' - i_line += 1 - - - - # --- fix shake --- - - i_line = 0 - while i_line < len(l_in_fix_shake): - line = l_in_fix_shake[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('shake') == 0) - - # parse the list of angle types - #i_token = tokens.index('a') - for i_token in range(0, len(tokens)): - if tokens[i_token] == 'a': - break - if i_token != len(tokens): - i_token += 1 - while (i_token < len(tokens)) and tokens[i_token].isdigit(): - # delete angle types from the list which - # do not belong to the selection - btype=int(tokens[i_token]) - if int(tokens[i_token]) in needed_angletypes: - tokens[i_token] = '@angle:type'+tokens[i_token] - i_token += 1 - delete_this_command = False - else: - del tokens[i_token] - - # parse the list of bond types - #i_token = tokens.index('b') - for i_token in range(0, len(tokens)): - if tokens[i_token] == 'b': - break - if i_token != len(tokens): - i_token += 1 - while (i_token < len(tokens)) and tokens[i_token].isdigit(): - # delete bond types from the list which - # do not belong to the selection - btype=int(tokens[i_token]) - if int(tokens[i_token]) in needed_bondtypes: - tokens[i_token] = '@bond:type'+tokens[i_token] - i_token += 1 - delete_this_command = False - else: - del tokens[i_token] - - # parse the list of atom types - # i_token = tokens.index('t') - for i_token in range(0, len(tokens)): - if tokens[i_token] == 't': - break - if i_token != len(tokens): - i_token += 1 - while (i_token < len(tokens)) and tokens[i_token].isdigit(): - # delete atom types from the list which - # do not belong to the selection - btype=int(tokens[i_token]) - if int(tokens[i_token]) in needed_atomtypes: - tokens[i_token] = '@atom:type'+tokens[i_token] - i_token += 1 - delete_this_command = False - else: - del tokens[i_token] - - - # Selecting atoms by mass feature should still work, so we - # don't need to delete or ignore these kinds of commands. - #for i_token in range(0, len(tokens)): - # if tokens[i_token] == 'm': - # break - #if i_token != len(tokens): - # delete_this_command = True - - if 'mol' in tokens: - delete_this_command = True - - if not (group_name in groups_needed): - delete_this_command = True - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_shake[i_line].rstrip()+'\"\n') - del l_in_fix_shake[i_line] - else: - l_in_fix_shake[i_line] = (' '*indent) + ' '.join(tokens) + '\n' - i_line += 1 - - - # --- fix poems --- - - i_line = 0 - while i_line < len(l_in_fix_poems): - line = l_in_fix_poems[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('poems') == 0) - if group_name in groups_needed: - delete_this_command = False - if tokens[4] != 'molecule': - delete_this_command = True - sys.stderr.write('WARNING: '+g_program_name+' ONLY supports \"fix poems\" commands\n' - ' which use the \"molecule\" keyword.\n') - if tokens[4] == 'file': - sys.stderr.write(' If you want use external files with fix poems, then you will have to\n' - ' generate the file yourself. You ask use moltemplate to generate\n' - ' this file for you, by manually adding a section at the end of your\n' - ' final .LT file (eg. \"system.lt\") which resembles the following:\n\n' - 'write(\"poems_file.txt\") {\n' - ' 1 1 $atom:idname1a $atom:idname2a $atom:idname3a ...\n' - ' 2 1 $atom:idname1b $atom:idname2b $atom:idname3b ...\n' - ' 3 1 $atom:idname1c $atom:idname2c $atom:idname3c ...\n' - ' : : etc...\n' - '}\n\n' - ' ...where $atom:idname1a, $atom:idname2a, ... are moltemplate-compatible\n' - ' unique (full,long) id-names for the atoms in each rigid body.\n' - ' This will insure the atom-id numbers in this file are correct.\n' - - ' See the documentation for fix poems for details.\n') - - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_poems[i_line].rstrip()+'\"\n') - del l_in_fix_poems[i_line] - else: - l_in_fix_poems[i_line] = (' '*indent) + ' '.join(tokens) + '\n' - i_line += 1 - - - - # --- fix qeq --- - - i_line = 0 - while i_line < len(l_in_fix_qeq): - line = l_in_fix_qeq[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('qeq') == 0) - if group_name in groups_needed: - delete_this_command = False - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_qeq[i_line].rstrip()+'\"\n') - del l_in_fix_qeq[i_line] - else: - l_in_fix_qeq[i_line] = (' '*indent) + ' '.join(tokens) + '\n' - i_line += 1 - - - - # --- fix qmmm --- - - i_line = 0 - while i_line < len(l_in_fix_qmmm): - line = l_in_fix_qmmm[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('qmmm') == 0) - if group_name in groups_needed: - delete_this_command = False - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_qmmm[i_line].rstrip()+'\"\n') - del l_in_fix_qmmm[i_line] - else: - l_in_fix_qmmm[i_line] = (' '*indent) + ' '.join(tokens) + '\n' - i_line += 1 - - - - - - - ######################################## - ### Now begin writing the template. ### - ######################################## - - if not some_pair_coeffs_read: - sys.stderr.write('Warning: No \"pair coeffs\" set.\n' - ' (No interactions between non-bonded atoms defined.)\n') - no_warnings = False - - #sys.stderr.write('Writing ttree data to standard out.\n' - # ' You can redirect this to a file using:\n'+ - # ' '+' '.join(sys.argv)+' > filename.ttree\n' - # ' ----------------------\n') - - if mol_name != '': - sys.stdout.write(mol_name + ' {\n') - - if len(l_in_init) > 0: - sys.stdout.write('\n### LAMMPS commands for initialization\n' - '### (These can be overridden later.)\n\n') - l_in_init.insert(0, (' '*cindent)+'write_once(\"'+in_init+'\") {\n') - l_in_init.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_init)) - if len(l_in_settings) > 0: - sys.stdout.write('\n### LAMMPS commands for settings\n' - '### (These can be overridden later.)\n\n') - l_in_settings.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_settings.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_settings)) - non_empty_output = True - if len(l_in_masses) > 0: - l_in_masses.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_masses.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_masses)) - non_empty_output = True - - - if remove_coeffs_from_data_file: - if len(l_data_pair_coeffs) > 0: - for line in l_data_pair_coeffs: - tokens = line.strip().split() - atomtype_str = tokens[0] - l_in_pair_coeffs.append((' '*cindent)+' pair_coeff '+atomtype_str+' '+atomtype_str+' '+' '.join(tokens[1:])+'\n') - l_data_pair_coeffs = [] - if len(l_data_pairij_coeffs) > 0: - for line in l_data_pairij_coeffs: - l_in_pair_coeffs.append((' '*cindent)+' pair_coeff '+line.strip()+'\n') - l_data_pairij_coeffs = [] - if len(l_in_pair_coeffs) > 0: - l_in_pair_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_pair_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_pair_coeffs)) - non_empty_output = True - - - if (remove_coeffs_from_data_file and (len(l_data_bond_coeffs) > 0)): - for line in l_data_bond_coeffs: - l_in_bond_coeffs.append((' '*cindent)+' bond_coeff '+line.strip()+'\n') - l_data_bond_coeffs = [] - if len(l_in_bond_coeffs) > 0: - l_in_bond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_bond_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_bond_coeffs)) - non_empty_output = True - - if (remove_coeffs_from_data_file and (len(l_data_angle_coeffs) > 0)): - for line in l_data_angle_coeffs: - l_in_angle_coeffs.append((' '*cindent)+' angle_coeff '+line.strip()+'\n') - l_data_angle_coeffs = [] - for line in l_data_bondbond_coeffs: - tokens = line.strip().split() - l_in_angle_coeffs.append((' '*cindent)+' angle_coeff '+tokens[0]+' bb '+' '.join(tokens[1:])+'\n') - l_data_bondbond_coeffs = [] - for line in l_data_bondangle_coeffs: - tokens = line.strip().split() - l_in_angle_coeffs.append((' '*cindent)+' angle_coeff '+tokens[0]+' ba '+' '.join(tokens[1:])+'\n') - l_data_bondangle_coeffs = [] - if len(l_in_angle_coeffs) > 0: - l_in_angle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_angle_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_angle_coeffs)) - non_empty_output = True - - if (remove_coeffs_from_data_file and (len(l_data_dihedral_coeffs) > 0)): - for line in l_data_dihedral_coeffs: - l_in_dihedral_coeffs.append((' '*cindent)+' dihedral_coeff '+line.strip()+'\n') - l_data_dihedral_coeffs = [] - - for line in l_data_middlebondtorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append((' '*cindent)+' dihedral_coeff '+tokens[0]+' mbt '+' '.join(tokens[1:])+'\n') - l_data_middlebondtorsion_coeffs = [] - - for line in l_data_endbondtorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append((' '*cindent)+' dihedral_coeff '+tokens[0]+' ebt '+' '.join(tokens[1:])+'\n') - l_data_endbondtorsion_coeffs = [] - - for line in l_data_angletorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append((' '*cindent)+' dihedral_coeff '+tokens[0]+' at '+' '.join(tokens[1:])+'\n') - l_data_angletorsion_coeffs = [] - - for line in l_data_angleangletorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append((' '*cindent)+' dihedral_coeff '+tokens[0]+' aat '+' '.join(tokens[1:])+'\n') - l_data_angleangletorsion_coeffs = [] - - for line in l_data_bondbond13_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append((' '*cindent)+' dihedral_coeff '+tokens[0]+' bb13 '+' '.join(tokens[1:])+'\n') - l_data_bondbond13_coeffs = [] - - if len(l_in_dihedral_coeffs) > 0: - l_in_dihedral_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_dihedral_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_dihedral_coeffs)) - non_empty_output = True - - if (remove_coeffs_from_data_file and (len(l_data_improper_coeffs) > 0)): - for line in l_data_improper_coeffs: - l_in_improper_coeffs.append((' '*cindent)+' improper_coeff '+line.strip()+'\n') - l_data_improper_coeffs = [] - - for line in l_data_angleangle_coeffs: - tokens = line.strip().split() - l_in_improper_coeffs.append((' '*cindent)+' improper_coeff '+tokens[0]+' aa '+' '.join(tokens[1:])+'\n') - l_data_angleangle_coeffs = [] - - if len(l_in_improper_coeffs) > 0: - l_in_improper_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_improper_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_improper_coeffs)) - non_empty_output = True - - if non_empty_output: - sys.stdout.write('\n\n### DATA sections\n\n') - - if len(l_data_masses) > 0: - l_data_masses.insert(0, (' '*cindent)+'write_once(\"'+data_masses+'\") {\n') - l_data_masses.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_masses)) - non_empty_output = True - if len(l_data_bond_coeffs) > 0: - l_data_bond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bond_coeffs+'\") {\n') - l_data_bond_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bond_coeffs)) - non_empty_output = True - if len(l_data_angle_coeffs) > 0: - l_data_angle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angle_coeffs+'\") {\n') - l_data_angle_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angle_coeffs)) - non_empty_output = True - if len(l_data_dihedral_coeffs) > 0: - l_data_dihedral_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_dihedral_coeffs+'\") {\n') - l_data_dihedral_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_dihedral_coeffs)) - non_empty_output = True - if len(l_data_improper_coeffs) > 0: - l_data_improper_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_improper_coeffs+'\") {\n') - l_data_improper_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_improper_coeffs)) - non_empty_output = True - if len(l_data_pair_coeffs) > 0: - l_data_pair_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_pair_coeffs+'\") {\n') - l_data_pair_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_pair_coeffs)) - non_empty_output = True - if len(l_data_pairij_coeffs) > 0: - l_data_pairij_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_pairij_coeffs+'\") {\n') - l_data_pairij_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_pairij_coeffs)) - non_empty_output = True - - # class2 force fields: - if len(l_data_bondbond_coeffs) > 0: - l_data_bondbond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondbond_coeffs+'\") {\n') - l_data_bondbond_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bondbond_coeffs)) - non_empty_output = True - if len(l_data_bondangle_coeffs) > 0: - l_data_bondangle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondangle_coeffs+'\") {\n') - l_data_bondangle_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bondangle_coeffs)) - non_empty_output = True - if len(l_data_middlebondtorsion_coeffs) > 0: - l_data_middlebondtorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_middlebondtorsion_coeffs+'\") {\n') - l_data_middlebondtorsion_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_middlebondtorsion_coeffs)) - non_empty_output = True - if len(l_data_endbondtorsion_coeffs) > 0: - l_data_endbondtorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_endbondtorsion_coeffs+'\") {\n') - l_data_endbondtorsion_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_endbondtorsion_coeffs)) - non_empty_output = True - if len(l_data_angletorsion_coeffs) > 0: - l_data_angletorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angletorsion_coeffs+'\") {\n') - l_data_angletorsion_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angletorsion_coeffs)) - non_empty_output = True - if len(l_data_angleangletorsion_coeffs) > 0: - l_data_angleangletorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angleangletorsion_coeffs+'\") {\n') - l_data_angleangletorsion_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angleangletorsion_coeffs)) - non_empty_output = True - if len(l_data_bondbond13_coeffs) > 0: - l_data_bondbond13_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondbond13_coeffs+'\") {\n') - l_data_bondbond13_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bondbond13_coeffs)) - non_empty_output = True - if len(l_data_angleangle_coeffs) > 0: - l_data_angleangle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angleangle_coeffs+'\") {\n') - l_data_angleangle_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angleangle_coeffs)) - non_empty_output = True - - # automatic generation of bonded interactions by type: - if len(l_data_angles_by_type) > 0: - l_data_angles_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_angles_by_type+'\") {\n') - l_data_angles_by_type.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angles_by_type)) - non_empty_output = True - if len(l_data_dihedrals_by_type) > 0: - l_data_dihedrals_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_dihedrals_by_type+'\") {\n') - l_data_dihedrals_by_type.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_dihedrals_by_type)) - non_empty_output = True - if len(l_data_impropers_by_type) > 0: - l_data_impropers_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_impropers_by_type+'\") {\n') - l_data_impropers_by_type.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_impropers_by_type)) - non_empty_output = True - - if len(l_data_atoms) > 0: - l_data_atoms.insert(0, (' '*cindent)+'write(\"'+data_atoms+'\") {\n') - l_data_atoms.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_atoms)) - non_empty_output = True - else: - sys.stderr.write('Warning: missing \"Atoms\" section.\n' - ' (Did you include a LAMMPS data file in your argument list?)\n') - no_warnings = False - - # non-point-like particles - if len(l_data_ellipsoids) > 0: - l_data_ellipsoids.insert(0, (' '*cindent)+'write(\"'+data_ellipsoids+'\") {\n') - l_data_ellipsoids.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_ellipsoids)) - if len(l_data_lines) > 0: - l_data_lines.insert(0, (' '*cindent)+'write(\"'+data_lines+'\") {\n') - l_data_lines.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_lines)) - if len(l_data_triangles) > 0: - l_data_triangles.insert(0, (' '*cindent)+'write(\"'+data_triangles+'\") {\n') - l_data_triangles.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_triangles)) - - # DO NOT WRITE OUT VELOCITY DATA - # (Why: because it makes it difficult to combine this molecular template - # with molecule templates from other sources which lack velocity data. - # LAMMPS (and topotools) will crash if the number of entries in the - # Velocities section of a data file does not match the number of atoms.) - # COMMENTING OUT: - #if len(l_data_velocities) > 0: - # l_data_velocities.insert(0, (' '*cindent)+'write(\"'+data_velocities+'\") {\n') - # l_data_velocities.append((' '*cindent)+'}\n') - # sys.stdout.write('\n') - # sys.stdout.write(''.join(l_data_velocities)) - if len(l_data_bonds) > 0: - l_data_bonds.insert(0, (' '*cindent)+'write(\"'+data_bonds+'\") {\n') - l_data_bonds.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bonds)) - non_empty_output = True - if len(l_data_angles) > 0: - l_data_angles.insert(0, (' '*cindent)+'write(\"'+data_angles+'\") {\n') - l_data_angles.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angles)) - non_empty_output = True - if len(l_data_dihedrals) > 0: - l_data_dihedrals.insert(0, (' '*cindent)+'write(\"'+data_dihedrals+'\") {\n') - l_data_dihedrals.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_dihedrals)) - non_empty_output = True - if len(l_data_impropers) > 0: - l_data_impropers.insert(0, (' '*cindent)+'write(\"'+data_impropers+'\") {\n') - l_data_impropers.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_impropers)) - non_empty_output = True - - if len(l_in_group) > 0: - no_warnings = False - l_in_group.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n') - l_in_group.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_group)) - #sys.stderr.write('######################################################\n' - # 'WARNING: One or more \"group\" commands appear to refer to relevant atoms.\n' - # ' Please check to make sure that the group(s) generated by\n' - # ' '+g_program_name+' contain the correct atoms. (-Andrew 2014-10-30)\n' - # '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_rigid) > 0: - no_warnings = False - l_in_fix_rigid.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n') - l_in_fix_rigid.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_rigid)) - sys.stderr.write('WARNING: \"fix rigid\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_shake) > 0: - no_warnings = False - l_in_fix_shake.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n') - l_in_fix_shake.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_shake)) - sys.stderr.write('WARNING: \"fix shake\" style command(s) applied to selected atoms.\n' - ' Please check to make sure that the fix group(s) are defined correctly,\n' - - ' and also check that the atom, bond, and angle types are correct.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_poems) > 0: - no_warnings = False - l_in_fix_poems.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n') - l_in_fix_poems.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_poems)) - sys.stderr.write('WARNING: \"fix poems\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_qeq) > 0: - no_warnings = False - l_in_fix_qeq.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n') - l_in_fix_qeq.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_qeq)) - sys.stderr.write('WARNING: \"fix qeq\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_qmmm) > 0: - no_warnings = False - l_in_fix_qmmm.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n') - l_in_fix_qmmm.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_qmmm)) - sys.stderr.write('WARNING: \"fix qmmm\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - - - if mol_name != '': - sys.stdout.write('\n} # end of \"'+mol_name+'\" type definition\n') - - - - #if non_empty_output and no_warnings: - if non_empty_output: - sys.stderr.write('WARNING: The '+g_program_name+' script has not been rigorously tested.\n' - ' Exotic (many-body) pair-styles and pair-styles with\n' - ' unusual syntax (such hbond/dreiding) are not understood\n' - ' by '+g_program_name+' (...although they are supported by moltemplate).\n' - ' Please look over the resulting LT file and check for errors.\n' - ' Convert any remaining atom, bond, angle, dihedral, or improper id\n' - ' or type numbers to the corresponding $ or @-style counter variables.\n' - ' Feel free to report any bugs you find. (-Andrew Jewett 2015-8-02)\n') - - - -except (ValueError, InputError) as err: - sys.stderr.write('\n'+str(err)+'\n') - sys.exit(-1) diff --git a/tools/moltemplate/src/lttree.py b/tools/moltemplate/src/lttree.py deleted file mode 100644 index 743419eb2b..0000000000 --- a/tools/moltemplate/src/lttree.py +++ /dev/null @@ -1,744 +0,0 @@ -#!/usr/bin/env python - -# Author: Andrew Jewett (jewett.aij at g mail) -# http://www.chem.ucsb.edu/~sheagroup -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2011, Regents of the University of California -# All rights reserved. - -""" -lttree.py - -lttree.py is an extension of the generic ttree.py program. -This version can understand and manipulate ttree-style templates which -are specialized for storing molecule-specific data for use in LAMMPS. - -The main difference between lttree.py and ttree.py is: -Unlike ttree.py, lttree.py understands rigid-body movement commands like -"rot()" and "move()" which allows it to reorient and move each copy -of a molecule to a new location. (ttree.py just ignores these commands. -Consequently LAMMPS input file (fragments) created with ttree.py have -invalid (overlapping) atomic coordinates and must be modified or aguemted -later (by loading atomic coordinates from a PDB file or an XYZ file). -lttree.py understands the "Data Atoms" section of a LAMMPS -data file (in addition to the various "atom_styles" which effect it). - -Additional LAMMPS-specific features may be added in the future. - -""" - -import sys -from ttree import * -from lttree_styles import * -from ttree_matrix_stack import * - -try: - unicode -except NameError: - # Python 3 - basestring = unicode = str - - - - -class LttreeSettings(BasicUISettings): - def __init__(self, - user_bindings_x=None, - user_bindings=None, - order_method='by_command'): - - BasicUISettings.__init__(self, - user_bindings_x, - user_bindings, - order_method) - - # The following new member data indicate which columns store - # LAMMPS-specific information. - # The next 6 members store keep track of the different columns - # of the "Data Atoms" section of a LAMMPS data file: - self.column_names = [] #<--A list of column names (optional) - self.ii_coords=[] #<--A list of triplets of column indexes storing coordinate data - self.ii_vects=[] #<--A list of triplets of column indexes storing directional data - # (such as dipole or ellipsoid orientations) - self.i_atomid=None #<--An integer indicating which column has the atomid - self.i_atomtype=None #<--An integer indicating which column has the atomtype - self.i_molid=None #<--An integer indicating which column has the molid, if applicable - self.infile=None # Name of the outermost file. This is the file - # which was read at the moment parsing begins. - - - - -def LttreeParseArgs(argv, settings): - - BasicUIParseArgs(argv, settings) - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-atomstyle') or - (argv[i].lower() == '-atom-style') or - (argv[i].lower() == '-atom_style')): - if i+1 >= len(argv): - raise InputError('Error('+g_program_name+'): The '+argv[i]+' flag should be followed by a LAMMPS\n' - ' atom_style name (or single quoted string containing a space-separated\n' - ' list of column names such as: atom-ID atom-type q x y z molecule-ID.)\n') - settings.column_names = AtomStyle2ColNames(argv[i+1]) - sys.stderr.write('\n \"'+data_atoms+'\" column format:\n') - sys.stderr.write(' '+(' '.join(settings.column_names))+'\n\n') - settings.ii_coords = ColNames2Coords(settings.column_names) - settings.ii_vects = ColNames2Vects(settings.column_names) - settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(settings.column_names) - del(argv[i:i+2]) - elif (argv[i].lower() == '-icoord'): - if i+1 >= len(argv): - raise InputError('Error: '+argv[i]+' flag should be followed by list of integers\n' - ' corresponding to column numbers for coordinates in\n' - ' the \"'+data_atoms+'\" section of a LAMMPS data file.\n') - ilist = argv[i+1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error: '+argv[i]+' flag should be followed by list of integers.\n' - ' This is usually a list of 3 integers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - settings.iaffinevects = [] - for i in range(0, len(ilist)/3): - cols = [int(ilist[3*i])+1, - int(ilist[3*i+1])+1, - int(ilist[3*i+2])+1] - settings.iaffinevects.append(cols) - del(argv[i:i+2]) - elif (argv[i].lower() == '-ivect'): - if i+1 >= len(argv): - raise InputError('Error: '+argv[i]+' flag should be followed by list of integers\n' - ' corresponding to column numbers for direction vectors in\n' - ' the \"'+data_atoms+'\" section of a LAMMPS data file.\n') - ilist = argv[i+1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error: '+argv[i]+' flag should be followed by list of integers.\n' - ' This is usually a list of 3 integers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - settings.ivects = [] - for i in range(0, len(ilist)/3): - cols = [int(ilist[3*i])+1, - int(ilist[3*i+1])+1, - int(ilist[3*i+2])+1] - settings.ivects.append(cols) - del(argv[i:i+2]) - elif ((argv[i].lower() == '-iatomid') or - (argv[i].lower() == '-iid') or - (argv[i].lower() == '-iatom-id')): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n' - ' LAMMPS data file contains the atom id number (typically 1).\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomid = int(argv[i+1])-1 - del(argv[i:i+2]) - elif ((argv[i].lower() == '-iatomtype') or - (argv[i].lower() == '-itype') or - (argv[i].lower() == '-iatom-type')): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n' - ' LAMMPS data file contains the atom type.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomtype = int(argv[i+1])-1 - del(argv[i:i+2]) - elif ((argv[i].lower() == '-imolid') or - (argv[i].lower() == '-imol') or - (argv[i].lower() == '-imol-id') or - (argv[i].lower() == '-imoleculeid') or - (argv[i].lower() == '-imolecule-id')): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n' - ' LAMMPS data file contains the molecule id number.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_molid = int(argv[i+1])-1 - del(argv[i:i+2]) - - elif ((argv[i][0] == '-') and (__name__ == "__main__")): - #elif (__name__ == "__main__"): - raise InputError('Error('+g_program_name+'):\n' - 'Unrecognized command line argument \"'+argv[i]+'\"\n') - else: - i += 1 - - - if __name__ == "__main__": - - # Instantiate the lexer we will be using. - # (The lexer's __init__() function requires an openned file. - # Assuming __name__ == "__main__", then the name of that file should - # be the last remaining (unprocessed) argument in the argument list. - # Otherwise, then name of that file will be determined later by the - # python script which imports this module, so we let them handle it.) - - if len(argv) == 1: - raise InputError('Error: This program requires at least one argument\n' - ' the name of a file containing ttree template commands\n') - elif len(argv) == 2: - try: - settings.lex = TemplateLexer(open(argv[1], 'r'), argv[1]) # Parse text from file - except IOError: - sys.stderr.write('Error: unable to open file\n' - ' \"'+argv[1]+'\"\n' - ' for reading.\n') - sys.exit(1) - del(argv[1:2]) - - else: - # if there are more than 2 remaining arguments, - problem_args = ['\"'+arg+'\"' for arg in argv[1:]] - raise InputError('Syntax Error('+g_program_name+'):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' '+(' '.join(problem_args))+'\n\n' - ' (The actual problem may be earlier in the argument list.\n' - ' If these arguments are source files, then keep in mind\n' - ' that this program can not parse multiple source files.)\n' - ' Check the syntax of the entire argument list.\n') - - - - if len(settings.ii_coords) == 0: - sys.stderr.write('########################################################\n' - '## WARNING: atom_style unspecified ##\n' - '## --> \"'+data_atoms+'\" column data has an unknown format ##\n' - '## Assuming atom_style = \"full\" ##\n' - # '########################################################\n' - # '## To specify the \"'+data_atoms+'\" column format you can: ##\n' - # '## 1) Use the -atomstyle \"STYLE\" argument ##\n' - # '## where \"STYLE\" is a string indicating a LAMMPS ##\n' - # '## atom_style, including hybrid styles.(Standard ##\n' - # '## atom styles defined in 2011 are supported.) ##\n' - # '## 2) Use the -atomstyle \"COL_LIST\" argument ##\n' - # '## where \"COL_LIST" is a quoted list of strings ##\n' - # '## indicating the name of each column. ##\n' - # '## Names \"x\",\"y\",\"z\" are interpreted as ##\n' - # '## atomic coordinates. \"mux\",\"muy\",\"muz\" ##\n' - # '## are interpreted as direction vectors. ##\n' - # '## 3) Use the -icoord \"cx cy cz...\" argument ##\n' - # '## where \"cx cy cz\" is a list of integers ##\n' - # '## indicating the column numbers for the x,y,z ##\n' - # '## coordinates of each atom. ##\n' - # '## 4) Use the -ivect \"cmux cmuy cmuz...\" argument ##\n' - # '## where \"cmux cmuy cmuz...\" is a list of ##\n' - # '## integers indicating the column numbers for ##\n' - # '## the vector that determines the direction of a ##\n' - # '## dipole or ellipsoid (ie. a rotateable vector).##\n' - # '## (More than one triplet can be specified. The ##\n' - # '## number of entries must be divisible by 3.) ##\n' - '########################################################\n') - - # The default atom_style is "full" - settings.column_names = AtomStyle2ColNames('full') - settings.ii_coords = ColNames2Coords(settings.column_names) - settings.ii_vects = ColNames2Vects(settings.column_names) - settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(settings.column_names) - - - - - - - - - -def TransformAtomText(text, matrix): - """ Apply transformations to the coordinates and other vector degrees - of freedom stored in the \"Data Atoms\" section of a LAMMPS data file. - This is the \"text\" argument. - The \"matrix\" stores the aggregate sum of combined transformations - to be applied. - - """ - - #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n') - - lines = text.split('\n') - - for i in range(0, len(lines)): - line_orig = lines[i] - ic = line_orig.find('#') - if ic != -1: - line = line_orig[:ic] - comment = ' '+line_orig[ic:].rstrip('\n') - else: - line = line_orig.rstrip('\n') - comment = '' - - columns = line.split() - if len(columns) > 0: - if len(columns) == len(settings.column_names)+3: - raise InputError('Error: lttree.py does not yet support integer unit-cell counters \n' - ' within the \"'+data_atoms+'\" section of a LAMMPS data file.\n' - ' Instead please add the appropriate offsets (these offsets\n' - ' should be multiples of the cell size) to the atom coordinates\n' - ' in the data file, and eliminate the extra columns. Then try again.\n' - ' (If you get this message often, email me and I\'ll fix this limitation.)') - if len(columns) < len(settings.column_names): - raise InputError('Error: The number of columns in your data file does not\n' - ' match the LAMMPS atom_style you selected.\n' - ' Use the -atomstyle

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--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/1beadProtSci2010.lt +++ /dev/null @@ -1,233 +0,0 @@ -# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle (or a 4-strand beta-barrel). -# This approach is optional. If your protein has helices which are not -# identical, you should probably just include all 4 helices in a single -# "Data Atoms" section and don't try to subdivide the protein into pieces.) - - - -1beadProtSci2010 { # <-- enclose definitions in a namespace for portability - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -2.4 -2.4 0.0 - $atom:a2 $mol:... @atom:../sL 0.0 2.4 -2.4 3.6 - $atom:a3 $mol:... @atom:../sH 0.0 2.4 2.4 7.2 - $atom:a4 $mol:... @atom:../sH 0.0 -2.4 2.4 10.8 - $atom:a5 $mol:... @atom:../sL 0.0 -2.4 -2.4 14.4 - $atom:a6 $mol:... @atom:../sL 0.0 2.4 -2.4 18.0 - $atom:a7 $mol:... @atom:../sH 0.0 2.4 2.4 21.6 - $atom:a8 $mol:... @atom:../sH 0.0 -2.4 2.4 25.2 - $atom:a9 $mol:... @atom:../sL 0.0 -2.4 -2.4 28.8 - $atom:a10 $mol:... @atom:../sL 0.0 2.4 -2.4 32.4 - $atom:a11 $mol:... @atom:../sH 0.0 2.4 2.4 36.0 - $atom:a12 $mol:... @atom:../sH 0.0 -2.4 2.4 39.6 - $atom:a13 $mol:... @atom:../sL 0.0 -2.4 -2.4 43.2 - $atom:a14 $mol:... @atom:../sL 0.0 2.4 -2.4 46.8 - $atom:a15 $mol:... @atom:../sH 0.0 2.4 2.4 50.4 - $atom:a16 $mol:... @atom:../sH 0.0 -2.4 2.4 54.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../tN 0.0 -4.8 0.0 0.0 - $atom:a2 $mol:... @atom:../tN 0.0 0.0 3.3 -1.44 - $atom:a3 $mol:... @atom:../tN 0.0 4.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - - # ----- Now build a larger molecule using A16 and T3 ------- - - # Create a 4-Helix bundle. - # In this version, the hydrophobic beads are poing outward. - # I oriented them this way because I want to place this protein in a membrane. - # (There is another file in this directory containing alternate version - # of this same molecule with the hydrophobic beads pointing inward.) - - 4HelixInsideOut { - helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 45, 0,0,1).move(-5.70, 5.70,-21.6) - - turn1 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9) - turn2 = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0) - turn3 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOut - - - # -------- Minor coordinates adjustment: ----------- - - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6 = 0.8) - - 4HelixInsideOut.scale(0.8) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - - - # -------------- Force-Field Parameters ------------ - - # Units and force-field styles for this protein model - # (These can be overridden later.) - - write_once("In Init") { - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - # --- Distance Units --- - # In this version of the model, sigma (the bond-length - # and particle diameter) is rounded to 4.8 Angstroms. - # - # --- Energy & Temperature Units --- - # In this protein model, "epsilon" represents the free energy - # bonus for bringing two hydrophobic amino acids together. - # Here I choose to set epsilon to 1.806551818181818 kCal/mole. - # This value was chosen so that a temperature of 300 Kelvin lies at - # 0.33 epsilon, which is the unfolding temperature of the marginally stable - # "ASF1" protein model from the Bellesia et al 2010 paper. - # This choice insures that both the "ASF1" model from that paper, - # as well as the much more stable "AUF2" protein we use here (which - # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin, - # in the bulk at least. (However it's not clear that these energy - # parameters will work well for a protein in membrane. Perhaps I'll - # run some tests and fine tune these parameters for this scenario.) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter 1.8065518 4.8 1 -1 - pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 - pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 - } - - # The exact value of the bond_coeff does not matter too much as long as - # it is "stiff enough". Here I use a softer bond spring than the one - # used in the paper so that I can increase the time step. - # I also use a relatively soft spring to constrain the bond angles. - - # bond_coeff bondType bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:1beadProtSci2010/backbone harmonic 10.0 4.8 - } - - - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # angle_coeff angleType anglestylename k theta0 - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 100.0 105.0 - } - - - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - write_once("Data Dihedrals By Type") { - # For a chain of sH and sL atoms, use the @dihedral:delta65_0 - # parameters. (This corresponds to the "AUF2" model from the - # Bellesia et. al 2010 paper.) - - @dihedral:delta65_0 @atom:s* @atom:s* @atom:s* @atom:s* * * * - - # If "tN" (turn) atoms are present, use the @dihedral:turn parameters - - @dihedral:turn @atom:tN @atom:* @atom:* @atom:* * * * - } - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 - dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 - dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 - # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. - } - - - # --- Mass Units --- - # Typical amino acids weigh approximately 110.0 grams/mole. (Rounding down): - write_once("Data Masses") { - @atom:1beadProtSci2010/sH 100.0 - @atom:1beadProtSci2010/sL 100.0 - @atom:1beadProtSci2010/tN 100.0 - } - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt deleted file mode 100644 index 38b1b48f88..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt +++ /dev/null @@ -1,225 +0,0 @@ -### THIS FILE IS OPTIONAL AND IS NOT NECESSARY. IN THIS FILE, I DEFINED SOME ## -### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE## -# -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) - -import "1beadProtSci2010.lt" - -# We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. - - -1beadProtSci2010 { #<-- Add new molecules to existing namespace defined earlier - # This way we don't have to start from scratch. We can - # use all the atom types and angle settings defined earlier - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -1.8 0.0 0.0 - $atom:a2 $mol:... @atom:../sH 0.0 1.8 0.0 4.8 - $atom:a3 $mol:... @atom:../sL 0.0 -1.8 0.0 9.6 - $atom:a4 $mol:... @atom:../sH 0.0 1.8 0.0 14.4 - $atom:a5 $mol:... @atom:../sL 0.0 -1.8 0.0 19.2 - $atom:a6 $mol:... @atom:../sH 0.0 1.8 0.0 24.0 - $atom:a7 $mol:... @atom:../sL 0.0 -1.8 0.0 28.8 - $atom:a8 $mol:... @atom:../sH 0.0 1.8 0.0 33.6 - $atom:a9 $mol:... @atom:../sL 0.0 -1.8 0.0 38.4 - $atom:a10 $mol:... @atom:../sH 0.0 1.8 0.0 43.2 - $atom:a11 $mol:... @atom:../sL 0.0 -1.8 0.0 48.0 - $atom:a12 $mol:... @atom:../sH 0.0 1.8 0.0 52.8 - $atom:a13 $mol:... @atom:../sL 0.0 -1.8 0.0 57.6 - $atom:a14 $mol:... @atom:../sH 0.0 1.8 0.0 62.4 - $atom:a15 $mol:... @atom:../sL 0.0 -1.8 0.0 67.2 - $atom:a16 $mol:... @atom:../sH 0.0 1.8 0.0 72.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - # ----- Now build larger molecules using B16 and T3 ------- - - - 4SheetBarrel { - sheet1 = new B16.rot( 45, 0,0,1).move(-4.762203156,-4.762203156, -36.0) - sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0) - sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0) - sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # Below I define several alternate conformations of the"4HelixBundleInsideOut" - # molecule I defined earlier in "1beadProtSci2010.lt". Same molecule however. - - 4HelixBundle { - helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot( 45, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - - turn1 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot( 8,0,0,1).move(-3.6,-4.8,28.2) - turn2 = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9) - turn3 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4) - - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixBundle - - - - - # --- alternate conformations (same molecule) ---- - - # In the following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixBundleLoose { - - helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot( 45, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # In following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixInsideOutLoose { - helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 45, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8) - turn2 = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2) - turn3 = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOutLoose - - - - - # In the following version, the 4 helices are arranged next to each other, - # side-by-side, in a planar conformation (instead of a compact bundle). - - 4HelixPlanar { - helix1 = new A16.rot(-00, 0,0,1).move(0, 0, -27.0) - helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0) - helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0) - helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move( 4.8, 0, 31.8) - turn2 = new T3.rot( 0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8) - turn3 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move(34.6, 0, 31.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixPlanar - - - # -------- Minor coordinates adjustment: ----------- - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6.0 = 0.8) - - 4SheetBarrel.scale(0.8) - 4HelixBundle.scale(0.8) - 4HelixBundleLoose.scale(0.8) - 4HelixInsideOutLoose.scale(0.8) - 4HelixPlanar.scale(0.8) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt deleted file mode 100644 index 24be50aced..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt +++ /dev/null @@ -1,196 +0,0 @@ -# Note: -# -# This example may require additional features to be added to LAMMPS. If -# LAMMPS complains about an "Invalid pair_style", then download copy the -# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS -# "src" directory and recompile LAMMPS. -# -# -------- Description -------- -# -# This example contains an implementation of the DPPC lipid bilayer described in -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# and: -# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown -# J. Chem. Phys. 135, 244701 (2011) -# -# As in Watson(JCP 2011), rigid bond-length constraints have been replaced -# by harmonic bonds. -# -# A truncated version of this lipid (named "DLPC") has also been added. -# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -# parameterized to reproduce the correct behavior in a lipid bilayer mixture. -# -# Units: -# -# The "epsilon" parameter in their model is approximately 2.75 kJ/mole -# ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ) -# The "sigma" parameter corresponds to 7.5 angstroms. - - -CGLipidBr2005 { - - - write_once("In Init") { - # -- Default styles for "CGLipidBr2005" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - - #angle_style hybrid cosine/delta # <- used in the original article - angle_style hybrid harmonic # <- prevents unphysical acute angle turns - # Explanation: - # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - # angle_style harmonic: U(theta) = k*(theta-theta0)^2 - - dihedral_style none - improper_style none - - pair_style hybrid table linear 1130 & - lj/charmm/coul/charmm/inter es4k4l 14.5 15 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - } - - - DPPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 - $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - $bond:b4 @bond:../backbone $atom:t2 $atom:t3 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 - } - - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - - } #DPPC - - - DLPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - } - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - } #DLPC - - - # Particles and properties shared by all lipid types: - - write_once("Data Masses") { - @atom:int 200.0 - @atom:tail 200.0 - } - - write_once("In Settings") { - # -- Default settings/parameters for "CGLipidBr2005" -- - # (Hybrid bond & angle styles were used for portability.) - - # As in Watson(JCP 2011), rigid bond-length constraints - # have been replaced by harmonic bonds. - # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. - bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 - } - - write_once("In Settings") { - # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps - # harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 - angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps - } - # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper - # to attempt to compensate for the fact that here we are using a lipid - # mixture of DPPC and DLPC. (The mixture of lipids introduces a great deal - # of disorder into the bilayer which would not be present in a DPPC bilayer. - # This causes pores to form. Increasing the angle stiffness prevents this.) - - write_once("In Settings") { - - # The interaction of "atom:int" with other "atom:int" atoms is given by - # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at - # r=3*sigma. This was implemented using pair_style table. - # Unfortunately, mixing lj/charmm and "table" pair styles in the same - # simulation is very inneficient. - - pair_coeff @atom:int @atom:int table table_int.dat INT - - # The interaction of tail beads with eachother is given by the formula below - # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: - # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), - pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # The interaction between head beads from different types of lipids - # is (currently) repulsive: - pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - } # write_once("In Settings") - - - # Note: I divided epsilon by 4 to get "0.1643" because we are using the - # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) - # (The "es4k4l" coeffstyle is the default.) Using this convention makes it - # easier to mix this coarse-grained lipid model with other molecular models. - - - -} # CGLipidBr2005 - - - - - - - - -# Note: This example has not been optimized for speed. -# -# Unfortunately, using both lj/charmm and "table" pair styles in the same -# simulation seems to be very inneficient. (The simulation is twice as slow -# as using only the "lj/charmm" pair styles for every pairwise interaction, -# ...and about 25% slower than using "table" for every pairwise interaction. -# However the lennard-jones pair styles support mixing, so we use them to -# make it easier to run these molecules with other molecules which don't use -# pair_table. I felt that portability was worth the extra 25% slow down.) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py deleted file mode 100755 index 0d09e4d02e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -rcut = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) - F_r = F(r, epsilon, sigma) - if r > rcut: - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index 32147e444a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py +++ /dev/null @@ -1,70 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# I realized later this is not what we want because although energy is conserved -# all enrgies are shifted with respect to energies used in the Brannigan paper -# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole). -# (So don't use this.) - -# Calculate and print a - -def S(r, rc1, rc2, derivative=False): - """ - Calculate the switching function S(r) which decays continuously - between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): - S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 - I'm using the same smoothing/switching cutoff function used by the CHARMM - force-fields. (I'm even using the same code to implement it, taken - from lammps charmm/coul/charmm pair style, rewritten in python.) - - """ - assert(rc2>rc1) - rsq = r*r - rc1sq = rc1*rc1 - rc2sq = rc2*rc2 - denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* - (rc2sq-rc1sq)* - (rc2sq-rc1sq))) - if rsq > rc2sq: - return 0.0 - elif rsq < rc1sq: - if derivative: - return 0.0 - else: - return 1.0 - else: - rc2sq_minus_rsq = (rc2sq - rsq) - rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq - if derivative: - return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) - else: - return (rc2sq_minus_rsq_sq * - (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) - - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) - -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -Rc1 = 22.0 -Rc2 = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - F_r = F(r, epsilon, sigma) - # Multiply U(r) & F(r) by the smoothing/switch function - U_r = U_r * S(r, Rc1, Rc2) - F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/system.lt deleted file mode 100644 index 3e521b0f90..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/system.lt +++ /dev/null @@ -1,178 +0,0 @@ -# Description: - -# This example shows how to put a protein (inclusion) in a -# lipid bilayer mixture composed of two different lipids (DPPC and DLPC). -# The DPPC lipid model is described here: -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# The protein model is described here: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# The new DLPC model is a truncated version of DPPC, -# (Its behaviour has not been rigorously tested.) -# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to -# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293 - -# Note: -# This example may require additional features to be added to LAMMPS. -# If LAMMPS complains about an "Invalid pair_style", then copy the code -# in the "additional_lammps_code" directory into your LAMMPS "src" directory -# and recompile LAMMPS. - - - -import "CGLipidBr2005.lt" - -using namespace CGLipidBr2005 - -# The "= new random" syntax chooses one of several molecules at random - -lipids = new random([DPPC, DLPC], [0.5,0.5], 1234) #"1234"=random_seed - [13].move(7.5, 0, 0) - [15].move(3.75, 6.49519, 0) # <-- hexagonal lattice - [2].rot(180, 1, 0, 0) # <-- 2 monolayers - -# Move all the lipds up to the center of the box - -lipids[*][*][*].move(0,0,75.0) - - - - -# Although this patch of lipids is not square or rectangular, (it looks -# like a parallelogram), this is no longer the case after rectangular -# periodic boundary conditions are applied. (Check by visualising in VMD.) - - -write_once("Data Boundary") { - 0 97.5 xlo xhi - 0 97.42785792 ylo yhi - 0 150.0 zlo zhi -} - - -# A note on geometry: -# We want to create a bilayer arranged in a hexagonal lattice consisting of -# 15 rows (each row is aligned with the x-axis) -# 13 columns (aligned at a 60 degree angle from the x axis) -# The lattice spacing is 7.5 Angstroms. -# When wrapped onto a rectangular box, the dimensions of the system are: -# 13 * 7.5 Angstroms in the X direction -# 15 * 7.5*sqrt(3)/2 Angstroms in the Y direction - - - - - - - -# ------------------- protein inclusion --------------------- - -import "1beadProtSci2010.lt" - -using namespace 1beadProtSci2010 - -protein = new 4HelixInsideOut - -protein.move(45.0, 25.98076211, 75.0) - - -# Delete a hole in the membrane to create space for the protein. -# (In the future moltemplate will be able to avoid occlusion automatically.) - - -delete lipids[4][2][*] -delete lipids[6][2][*] -delete lipids[3-6][3][*] -delete lipids[3-5][4][*] -delete lipids[2-5][5][*] -delete lipids[2][6][*] -delete lipids[4][6][*] - - -# -------- interactions between protein and lipids ---------- - -# Note: All atom types must include the full path (the name of -# the namespace which defined them as well as the atom type name). -# (This is because we are no longer inside that namespace.) - - -write_once("In Settings") { - - # Interactions between the protein and lipid atoms are usually - # determined by mixing rules. However this is not possible some - # for atoms (such as the "int" atoms in the lipid model which - # interact using -1/r^2 attraction). Lorentz-Berthelot mixing - # rules do not make sense for these atoms so we must explicitly - # define their interaction with all other atoms. - - # i j pairstylename eps sig K L - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - - # We want the interactions between hydrophobic residues and atoms in - # the interior of the lipid to be energetically similar to the attractive - # interactions between hydrophobic residues. (See 1beadProtSci2010.) - - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 - - # All other interactions between proteins and lipids are steric. - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 - - - # We also add an artificial attractive interaction between the - # turn residues of the protein and the lipid head groups in - # order to keep the protein upright. This might not be necessary - - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - - # Add a weak attractive interaction between hydrophilic "sL" beads - # (Whose strength mimics the strength of interaction between tail beads - # in the lipid. This was absent from the original protein model. - # However without some kind of weak attraction between residues, - # the negative pressure in the interior of the bilayer membrane - # allways pulls the protein apart. Recall that in the membrane, - # the hydrophobic beads in the protein will face outwards towards the lipid - # tails leaving the hydrophilic amino acids of the protein in the interior. - # In reality, these polar groups form hydrogen bonds with each other.) - - pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.3286 6.0 0.4 -1 - - # However these hydrophilic amino acids are not attrected to - # the bilayer interior. - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - -} - - - - -# Finally, we must combine the two force-field styles which were used for -# the coarse-grained lipid and protein. To do that, we write one last time -# to the "In Init" section. When reading the "Init" section LAMMPS will -# read these commands last and this will override any earlier settings. - -write_once("In Init") { - # -- These styles override earlier settings -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid cosine/delta harmonic - dihedral_style hybrid fourier - improper_style none - pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" -} - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/table_int.dat +++ /dev/null @@ -1,1139 +0,0 @@ -# Table for the INT-INT interaction from -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# This table contains -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) - -INT -N 1130 - -1 0.02 2.0331818401e+30 1.21990910406e+33 -2 0.04 4.9638228518e+26 1.48914685554e+29 -3 0.06 3.82579033251e+24 7.65158066501e+26 -4 0.08 1.21187081343e+23 1.81780622014e+25 -5 0.1 8.32791281704e+21 9.99349538045e+23 -6 0.12 9.34030842897e+20 9.34030842897e+22 -7 0.14 1.46892540453e+20 1.25907891817e+22 -8 0.16 2.95866897809e+19 2.21900173357e+21 -9 0.18 7.19889946863e+18 4.79926631242e+20 -10 0.2 2.0331818401e+18 1.21990910406e+20 -11 0.22 6.47834392264e+17 3.53364213962e+19 -12 0.24 2.28034873754e+17 1.14017436877e+19 -13 0.26 8.72681951932e+16 4.02776285507e+18 -14 0.28 3.58624366341e+16 1.53696157003e+18 -15 0.3 1.56704372019e+16 6.26817488078e+17 -16 0.32 7.2233129348e+15 2.70874235055e+17 -17 0.34 3.48970861422e+15 1.23166186384e+17 -18 0.36 1.75754381558e+15 5.85847938527e+16 -19 0.38 9.18613895646e+14 2.90088598625e+16 -20 0.4 4.96382285179e+14 1.48914685554e+16 -21 0.42 2.76404230108e+14 7.89726371739e+15 -22 0.44 1.58162693423e+14 4.31352800247e+15 -23 0.46 9.27773983256e+13 2.42027995633e+15 -24 0.48 5.56725765996e+13 1.391814415e+15 -25 0.5 3.41111308981e+13 8.18667141564e+14 -26 0.52 2.13057117167e+13 4.91670270393e+14 -27 0.54 1.35459994024e+13 3.0102220895e+14 -28 0.56 8.75547769351e+12 1.87617379153e+14 -29 0.58 5.74645813711e+12 1.18892237325e+14 -30 0.6 3.8257903322e+12 7.65158066491e+13 -31 0.62 2.58128463312e+12 4.99603477424e+13 -32 0.64 1.7635041342e+12 3.30657025205e+13 -33 0.66 1.21901470178e+12 2.21639036726e+13 -34 0.68 8.51979641904e+11 1.50349348607e+13 -35 0.7 6.0167184547e+11 1.0314374497e+13 -36 0.72 4.29087845387e+11 7.15146409276e+12 -37 0.74 3.08855637556e+11 5.00846980094e+12 -38 0.76 2.24270970425e+11 3.54112058818e+12 -39 0.78 1.64210505205e+11 2.52631546702e+12 -40 0.8 1.2118708117e+11 1.81780621971e+12 -41 0.82 90109367359.1 1.31867367068e+12 -42 0.84 67481501334.4 9.64021449503e+11 -43 0.86 50880896383.4 7.09965997788e+11 -44 0.88 38613938681.2 5.26553710913e+11 -45 0.9 29486692086.8 3.93155896009e+11 -46 0.92 22650731882.4 2.95444330322e+11 -47 0.94 17498544395.3 2.23385674464e+11 -48 0.96 13591937526.4 1.69899220331e+11 -49 0.98 10612635712.6 1.29950642555e+11 -50 1.0 8327912706.34 99934953582.6 -51 1.02 6566502316.69 77252969474.2 -52 1.04 5201589672.36 60018343356.8 -53 1.06 4138717434.11 46853405843.3 -54 1.08 3307128665.58 36745874940.0 -55 1.1 2653529579.27 28947596241.1 -56 1.12 2137567708.15 22902511945.9 -57 1.14 1728534024.3 18195095739.0 -58 1.16 1402943799.0 14513212422.1 -59 1.18 1142752163.37 11621209113.9 -60 1.2 934030766.093 9340308300.6 -61 1.22 765981286.774 7534242773.65 -62 1.24 630196371.787 6098675145.29 -63 1.26 520103253.414 4953364870.6 -64 1.28 430542934.103 4036340534.04 -65 1.3 357450462.101 3299543229.91 -66 1.32 297610947.802 2705554551.18 -67 1.34 248472587.186 2225128105.44 -68 1.36 208002782.573 1835319108.76 -69 1.38 174576985.011 1518061159.35 -70 1.4 146892484.084 1259078837.33 -71 1.42 123901294.937 1047053582.16 -72 1.44 104757721.536 872981382.419 -73 1.46 88777241.639 729676313.267 -74 1.48 75404158.02 611385405.387 -75 1.5 64186061.7033 513488820.507 -76 1.52 54753607.1486 432265633.695 -77 1.54 46804443.7318 364710253.134 -78 1.56 40090410.0598 308388060.159 -79 1.58 34407297.9713 261321529.95 -80 1.6 29586646.6744 221900119.2 -81 1.62 25489145.661 188808745.634 -82 1.64 21999316.2868 160970856.824 -83 1.66 19021212.5921 137502982.517 -84 1.68 16474936.8715 117678352.86 -85 1.7 14293808.3245 100897694.735 -86 1.72 12422056.6082 86665727.6626 -87 1.74 10812938.3788 74572197.8496 -88 1.76 9427195.57103 64276535.39 -89 1.78 8231790.46096 55495411.7777 -90 1.8 7198865.45512 47992625.088 -91 1.82 6304885.77339 41570857.9644 -92 1.84 5529931.32911 36064946.1544 -93 1.86 4857110.59557 31336368.341 -94 1.88 4272074.43377 27268725.7382 -95 1.9 3762612.01167 23764025.6584 -96 1.92 3318314.28383 20739619.609 -97 1.94 2930293.18879 18125675.4316 -98 1.96 2590946.89128 15863086.114 -99 1.98 2293763.15199 13901736.4186 -100 2.0 2033154.33079 12199063.3122 -101 2.02 1804318.68586 10718858.1296 -102 2.04 1603123.57305 9430268.02169 -103 2.06 1426006.91783 8306962.01537 -104 2.08 1269893.96121 7326433.30293 -105 2.1 1132126.79514 6469414.48445 -106 2.12 1010404.62602 5719386.63441 -107 2.14 902733.052344 5062166.44376 -108 2.16 807380.928986 4485558.44681 -109 2.18 722843.627253 3979061.59742 -110 2.2 647811.695319 3533621.30686 -111 2.22 581144.085827 3141419.57242 -112 2.24 521845.251959 2795697.07302 -113 2.26 469045.525153 2490602.13576 -114 2.28 421984.280794 2221062.32522 -115 2.3 379995.475978 1982675.10836 -116 2.32 342495.208369 1771614.62868 -117 2.34 308970.999537 1584552.10475 -118 2.36 278972.551763 1418587.76828 -119 2.38 252103.765513 1271192.59046 -120 2.4 228015.837009 1140158.32224 -121 2.42 206401.282366 1023554.60663 -122 2.44 186988.75765 919692.114521 -123 2.46 169538.563484 827090.818108 -124 2.48 153838.739168 744452.651831 -125 2.5 139701.665073 670637.92543 -126 2.52 126961.103835 604644.949624 -127 2.54 115469.620781 545592.416037 -128 2.56 105096.332511 492704.141327 -129 2.58 95724.9397832 445295.843157 -130 2.6 87252.0069441 402763.664479 -131 2.62 79585.4554502 364574.203947 -132 2.64 72643.2434671 330255.845328 -133 2.66 66352.2073932 299391.208536 -134 2.68 60647.0444312 271610.570248 -135 2.7 55469.4181565 246586.123584 -136 2.72 50767.1714483 224026.964698 -137 2.74 46493.633237 203674.709811 -138 2.76 42607.0073083 185299.659567 -139 2.78 39069.8329526 168697.439095 -140 2.8 35848.5085794 153686.051901 -141 2.82 32912.8705664 140103.294183 -142 2.84 30235.8206098 127804.483324 -143 2.86 27792.9956998 116660.460548 -144 2.88 25562.4755962 106555.833042 -145 2.9 23524.5233195 97387.4254387 -146 2.92 21661.3547409 89062.9145204 -147 2.94 19956.9338374 81499.6244039 -148 2.96 18396.7906059 74623.4624292 -149 2.98 16967.8589974 68367.9785194 -150 3.0 15658.3325568 62673.5329856 -151 3.02 14457.5357325 57486.5596649 -152 3.04 13355.809067 52758.912937 -153 3.06 12344.4066925 48447.2886046 -154 3.08 11415.4047444 44512.7098736 -155 3.1 10561.6194689 40920.0707567 -156 3.12 9776.5339459 37637.7301715 -157 3.14 9054.23247117 34637.1508274 -158 3.16 8389.34175838 31892.5777179 -159 3.18 7776.97821258 29380.7516608 -160 3.2 7212.7006167 27080.6538766 -161 3.22 6692.4676457 24973.2780793 -162 3.24 6212.59969004 23041.4269669 -163 3.26 5769.74452856 21269.5303734 -164 3.28 5360.84644195 19643.4826615 -165 3.3 4983.1184041 18150.4972204 -166 3.32 4634.01702836 16778.97618 -167 3.34 4311.21998136 15518.393672 -168 3.36 4012.60560869 14359.191159 -169 3.38 3736.23454428 13292.6835236 -170 3.4 3480.33310029 12310.9747549 -171 3.42 3243.27825585 11406.8822043 -172 3.44 3023.58408279 10573.8684961 -173 3.46 2819.88946345 9805.98028003 -174 3.48 2630.94697101 9097.79310596 -175 3.5 2455.61279669 8444.36177626 -176 3.52 2292.83761972 7841.17560602 -177 3.54 2141.65832756 7284.11808108 -178 3.56 2001.19050257 6769.43046025 -179 3.58 1870.62160083 6293.67891689 -180 3.6 1749.20475558 5853.72485855 -181 3.62 1636.25314534 5446.69810179 -182 3.64 1531.13487237 5069.97261409 -183 3.66 1433.26830277 4721.1445646 -184 3.68 1342.11782445 4398.01245332 -185 3.7 1257.18998347 4098.55911171 -186 3.72 1178.02996319 3820.93539003 -187 3.74 1104.21837425 3563.44536511 -188 3.76 1035.36832639 3324.53291993 -189 3.78 971.122756088 3102.76956138 -190 3.8 911.151986554 2896.84335615 -191 3.82 855.151498616 2705.54887715 -192 3.84 802.83989347 2527.77806329 -193 3.86 753.957029799 2362.51190574 -194 3.88 708.262319576 2208.81288195 -195 3.9 665.533168297 2065.81806693 -196 3.92 625.563546756 1932.73285812 -197 3.94 588.162682667 1808.82525631 -198 3.96 553.153861545 1693.42065104 -199 3.98 520.373327227 1585.89706361 -200 4.0 489.669273313 1485.68080556 -201 4.02 460.900917596 1392.24251449 -202 4.04 433.937652306 1305.09353282 -203 4.06 408.6582636 1223.78259822 -204 4.08 384.950214367 1147.89281764 -205 4.1 362.708984933 1077.03889938 -206 4.12 341.837466738 1010.86461999 -207 4.14 322.245404503 949.040505266 -208 4.16 303.848882793 891.261706073 -209 4.18 286.569853265 837.246052066 -210 4.2 270.33569919 786.732267446 -211 4.22 255.078834164 739.47833469 -212 4.24 240.736332164 695.259993326 -213 4.26 227.249586386 653.869362042 -214 4.28 214.563994495 615.113673492 -215 4.3 202.628668126 578.814112106 -216 4.32 191.396164684 544.804746089 -217 4.34 180.822239621 512.931545605 -218 4.36 170.865617553 483.051479815 -219 4.38 161.487780703 455.031686127 -220 4.4 152.652773286 428.748705595 -221 4.42 144.327020575 404.087778912 -222 4.44 136.479161479 380.942197972 -223 4.46 129.07989358 359.212708377 -224 4.48 122.101829632 338.806958688 -225 4.5 115.519364658 319.638992577 -226 4.52 109.308552789 301.628780369 -227 4.54 103.446993117 284.701786758 -228 4.56 97.9137238447 268.788571763 -229 4.58 92.6891241175 253.824422244 -230 4.6 87.7548229339 239.749011508 -231 4.62 83.0936146036 226.506084761 -232 4.64 78.6893802546 214.043168343 -233 4.66 74.5270149351 202.31130085 -234 4.68 70.5923598871 191.264784422 -235 4.7 66.8721396072 180.860954593 -236 4.72 63.353903336 171.05996726 -237 4.74 60.0259706488 161.824601429 -238 4.76 56.8773808439 153.120076496 -239 4.78 53.8978458491 144.913882966 -240 4.8 51.0777063884 137.175625538 -241 4.82 48.4078911713 129.876877635 -242 4.84 45.8798788842 122.991046476 -243 4.86 43.485662782 116.493247913 -244 4.88 41.2177176913 110.360190267 -245 4.9 39.0689692529 104.570066494 -246 4.92 37.0327652428 99.1024540566 -247 4.94 35.102848823 93.9382219092 -248 4.96 33.2733335874 89.05944408 -249 4.98 31.5386802724 84.4493193479 -250 5.0 29.8936750183 80.0920965658 -251 5.02 28.3334090704 75.9730052143 -252 5.04 26.8532598202 72.0781907976 -253 5.06 25.4488730938 68.3946547294 -254 5.08 24.116146599 64.9101983786 -255 5.1 22.8512144543 61.6133709734 -256 5.12 21.650432722 58.4934210835 -257 5.14 20.5103658787 55.5402514226 -258 5.16 19.4277741591 52.7443767307 -259 5.18 18.3996017121 50.0968845179 -260 5.2 17.4229655155 47.5893984632 -261 5.22 16.4951449988 45.2140442802 -262 5.24 15.6135723236 42.9634178757 -263 5.26 14.775823281 40.8305556374 -264 5.28 13.979608762 38.808906703 -265 5.3 13.2227667648 36.8923070701 -266 5.32 12.5032549016 35.0749554196 -267 5.34 11.8191433738 33.3513905323 -268 5.36 11.1686083831 31.7164701895 -269 5.38 10.5499259512 30.1653514539 -270 5.4 9.96146612005 28.693472236 -271 5.42 9.40168750976 27.2965340593 -272 5.44 8.86913220892 25.9704859397 -273 5.46 8.36242097742 24.7115093061 -274 5.48 7.88024874079 23.5160038893 -275 5.5 7.4213803577 22.3805745153 -276 5.52 6.98464664308 21.3020187412 -277 5.54 6.56894063048 20.2773152771 -278 5.56 6.1732140587 19.3036131423 -279 5.58 5.79647406826 18.3782215059 -280 5.6 5.43778009463 17.4986001669 -281 5.62 5.09624094585 16.6623506308 -282 5.64 4.77101205293 15.867207745 -283 5.66 4.46129288233 15.1110318537 -284 5.68 4.16632450031 14.3918014404 -285 5.7 3.88538727999 13.7076062261 -286 5.72 3.61779874199 13.0566406912 -287 5.74 3.36291152072 12.4371979973 -288 5.76 3.12011144838 11.8476642796 -289 5.78 2.8888157497 11.2865132882 -290 5.8 2.66847134042 10.7523013555 -291 5.82 2.45855322349 10.2436626676 -292 5.84 2.25856297681 9.7593048226 -293 5.86 2.06802732724 9.2980046552 -294 5.88 1.88649680546 8.85860431242 -295 5.9 1.71354447704 8.44000756375 -296 5.92 1.548764745 8.04117633127 -297 5.94 1.39177221978 7.66112742597 -298 5.96 1.24220065245 7.29892947717 -299 5.98 1.09970192753 6.9537000433 -300 6.0 0.963945111861 6.62460289254 -301 6.02 0.83461555631 6.31084544295 -302 6.04 0.711414047074 6.01167635216 -303 6.06 0.594056003831 5.72638324756 -304 6.08 0.482270721937 5.45429058822 -305 6.1 0.375800656137 5.19475765055 -306 6.12 0.274400743381 4.94717663025 -307 6.14 0.177837762511 4.71097085338 -308 6.16 0.0858897286772 4.48559308998 -309 6.18 -0.00165467948361 4.27052396409 -310 6.2 -0.0849966617872 4.06527045435 -311 6.22 -0.164327809314 3.8693644797 -312 6.24 -0.239830589745 3.68236156522 -313 6.26 -0.311678806773 3.50383958321 -314 6.28 -0.380038035049 3.33339756513 -315 6.3 -0.445066032049 3.17065458013 -316 6.32 -0.506913128135 3.0152486763 -317 6.34 -0.56572259604 2.866835881 -318 6.36 -0.621631000928 2.72508925658 -319 6.38 -0.674768532081 2.58969800863 -320 6.4 -0.725259317268 2.46036664323 -321 6.42 -0.773221720709 2.33681417085 -322 6.44 -0.818768625574 2.21877335375 -323 6.46 -0.862007701832 2.10598999469 -324 6.48 -0.90304166028 1.99822226439 -325 6.5 -0.941968493479 1.8952400656 -326 6.52 -0.978881704324 1.79682443166 -327 6.54 -1.01387052292 1.70276695755 -328 6.56 -1.04702011237 1.61286926168 -329 6.58 -1.07841176412 1.52694247655 -330 6.6 -1.10812308336 1.44480676668 -331 6.62 -1.13622816508 1.36629087245 -332 6.64 -1.1627977612 1.29123167801 -333 6.66 -1.18789943936 1.21947380239 -334 6.68 -1.21159773365 1.15086921208 -335 6.7 -1.23395428792 1.08527685416 -336 6.72 -1.25502799183 1.02256230873 -337 6.74 -1.27487511024 0.962597459596 -338 6.76 -1.2935494061 0.90526018218 -339 6.78 -1.31110225728 0.850434047748 -340 6.8 -1.32758276773 0.798008043011 -341 6.82 -1.34303787302 0.747876304295 -342 6.84 -1.35751244086 0.699937865467 -343 6.86 -1.3710493666 0.654096418865 -344 6.88 -1.38368966412 0.610260088543 -345 6.9 -1.3954725523 0.568341215144 -346 6.92 -1.40643553728 0.528256151786 -347 6.94 -1.41661449078 0.489925070364 -348 6.96 -1.42604372459 0.453271777711 -349 6.98 -1.43475606153 0.418223541087 -350 7.0 -1.44278290299 0.384710922497 -351 7.02 -1.45015429321 0.352667621378 -352 7.04 -1.45689898057 0.322030325194 -353 7.06 -1.46304447588 0.292738567537 -354 7.08 -1.46861710792 0.264734593325 -355 7.1 -1.47364207647 0.237963230734 -356 7.12 -1.47814350264 0.2123717695 -357 7.14 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"USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. - - - -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.npt deleted file mode 100644 index cbf76ac2db..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.npt +++ /dev/null @@ -1,66 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. -# - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -#read_data system.data -read_data system_after_min.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - -#minimize 1.0e-5 1.0e-7 500 2000 - -timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy - - -# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon -# (for the "epsilon" used by the coarse-grained lipid), and -# to 0.33*epsilon (for the "epsilon" used in the coarse-grained protein) -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. -# Note: We maintain the system system at constant (zero) tention -# using a barostat damping parameter Pdamp=1000 ("0 0 1000") - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.nvt deleted file mode 100644 index 05f533339f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.nvt +++ /dev/null @@ -1,71 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) -# -# -------- LAMMPS REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 10000 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. -# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. - -#restart 500000 - -run 50000000 - - -write_data system_after_nvt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also.) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README.TXT deleted file mode 100644 index 1bf9d00b99..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README.TXT +++ /dev/null @@ -1,33 +0,0 @@ -Note: - This example may require additional features to be added to LAMMPS. -If LAMMPS complains about an "Invalid pair_style", then copy the code -in the "additional_lammps_code" directory into your LAMMPS "src" directory -and recompile LAMMPS. - ------ Description -------- - -This example contains an implementation of the DPPC lipid bilayer described in: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) -and: - M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown - J. Chem. Phys. 135, 244701 (2011) - -As in Watson(JCP 2011), rigid bond-length constraints -have been replaced by harmonic bonds. - -A truncated version of this lipid (named "DLPC") has also been added. -Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -parameterized to reproduce the correct behavior in a lipid bilayer. - - -------------- - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_run.sh deleted file mode 100755 index d7ea305695..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # Run a simulation at constant pressure (tension) - -#or - -lmp_mpi -i run.in.nvt # Run a simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_setup.sh deleted file mode 100755 index abf2fce64b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f table_int.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/images/DLPC.jpg b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/images/DLPC.jpg deleted file mode 100644 index 637f2f1c7a634d4585c1186247fc28c339acd25b..0000000000000000000000000000000000000000 GIT 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b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt deleted file mode 100644 index aabf2bcc8f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt +++ /dev/null @@ -1,208 +0,0 @@ -# Note: -# -# This example may require additional features to be added to LAMMPS. If -# LAMMPS complains about an "Invalid pair_style", then download copy the -# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS -# "src" directory and recompile LAMMPS. -# -# -------- Description -------- -# -# This example contains an implementation of the DPPC lipid bilayer described in -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# and: -# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown -# J. Chem. Phys. 135, 244701 (2011) -# -# As in Watson(JCP 2011), rigid bond-length constraints have been replaced -# by harmonic bonds. -# -# --- DLPC lipids --- -# A truncated version of the DPPC lipid (named "DLPC") has also been added. -# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -# parameterized to reproduce the correct behavior in a lipid bilayer/mixture. -# (You may need to stiffen the bond-angle forces to make it behave correctly, -# but I did not do this here.) -# -# Units: -# -# The "epsilon" parameter in their model is approximately 2.75 kJ/mole -# ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ) -# The "sigma" parameter corresponds to 7.5 angstroms. -# -# -# The new DLPC model is a truncated version of DPPC, -# (Its behaviour has not been rigorously tested.) - - - -CGLipidBr2005 { - - - write_once("In Init") { - # -- Default styles for "CGLipidBr2005" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - - angle_style hybrid cosine/delta # <- used in the original article - #angle_style hybrid harmonic # <- prevents unphysical acute angle turns - # Explanation: - # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - # angle_style harmonic: U(theta) = k*(theta-theta0)^2 - - dihedral_style none - improper_style none - - pair_style hybrid table linear 1130 & - lj/charmm/coul/charmm/inter es4k4l 14.5 15 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - } - - - DPPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 - $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - $bond:b4 @bond:../backbone $atom:t2 $atom:t3 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 - } - - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - - } #DPPC - - - DLPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - } - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - } #DLPC - - - # Particles and properties shared by all lipid types: - - write_once("Data Masses") { - @atom:int 200.0 - @atom:tail 200.0 - } - - write_once("In Settings") { - # -- Default settings/parameters for "CGLipidBr2005" -- - # (Hybrid bond & angle styles were used for portability.) - - # As in Watson(JCP 2011), rigid bond-length constraints - # have been replaced by harmonic bonds. - # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. - bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 - } - - write_once("In Settings") { - - # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps - - ## Alternately, to stiffen the bond-angles, try this: - ##angle_coeff @angle:backbone cosine/delta 6.57265774 180 #<-- 10*eps - ## harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 - ##angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps - } - # Note: You may want to use a stiffer bond-angle than the original - # Brannigan&Brown 2005 paper if you want to mix two different lipids together. - # (The mixture of lipids introduces a great deal of disorder into the bilayer - # which would not be present in a DPPC bilayer. This caused pores to form - # in my simulations. But increasing the angle stiffness prevents this.) - - write_once("In Settings") { - - # The interaction of "atom:int" with other "atom:int" atoms is given by - # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at - # r=3*sigma. This was implemented using pair_style table. - # Unfortunately, mixing lj/charmm and "table" pair styles in the same - # simulation is very inneficient. - - pair_coeff @atom:int @atom:int table table_int.dat INT - - # The interaction of tail beads with eachother is given by the formula below - # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: - # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), - pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # The interaction between head beads from different types of lipids - # is (currently) repulsive: - pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - } # write_once("In Settings") - - - # Note: I divided epsilon by 4 to get "0.1643" because we are using the - # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) - # (The "es4k4l" coeffstyle is the default.) Using this convention makes it - # easier to mix this coarse-grained lipid model with other molecular models. - - - -} # CGLipidBr2005 - - - - - - - - -# Note: This example has not been optimized for speed. -# -# Unfortunately, using both lj/charmm and "table" pair styles in the same -# simulation seems to be very inneficient. (The simulation is twice as slow -# as using only the "lj/charmm" pair styles for every pairwise interaction, -# ...and about 25% slower than using "table" for every pairwise interaction. -# However the lennard-jones pair styles support mixing, so we use them to -# make it easier to run these molecules with other molecules which don't use -# pair_table. I felt that portability was worth the extra 25% slow down.) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py deleted file mode 100755 index 0d09e4d02e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -rcut = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) - F_r = F(r, epsilon, sigma) - if r > rcut: - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index 32147e444a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py +++ /dev/null @@ -1,70 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# I realized later this is not what we want because although energy is conserved -# all enrgies are shifted with respect to energies used in the Brannigan paper -# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole). -# (So don't use this.) - -# Calculate and print a - -def S(r, rc1, rc2, derivative=False): - """ - Calculate the switching function S(r) which decays continuously - between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): - S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 - I'm using the same smoothing/switching cutoff function used by the CHARMM - force-fields. (I'm even using the same code to implement it, taken - from lammps charmm/coul/charmm pair style, rewritten in python.) - - """ - assert(rc2>rc1) - rsq = r*r - rc1sq = rc1*rc1 - rc2sq = rc2*rc2 - denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* - (rc2sq-rc1sq)* - (rc2sq-rc1sq))) - if rsq > rc2sq: - return 0.0 - elif rsq < rc1sq: - if derivative: - return 0.0 - else: - return 1.0 - else: - rc2sq_minus_rsq = (rc2sq - rsq) - rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq - if derivative: - return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) - else: - return (rc2sq_minus_rsq_sq * - (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) - - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) - -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -Rc1 = 22.0 -Rc2 = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - F_r = F(r, epsilon, sigma) - # Multiply U(r) & F(r) by the smoothing/switch function - U_r = U_r * S(r, Rc1, Rc2) - F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt deleted file mode 100644 index c556233c0d..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt +++ /dev/null @@ -1,94 +0,0 @@ -# Description: - -# This constructs a bilayer constructed from coarse-grained DPPC lipids -# (implicit solvent). The DPPC lipid model is described here: -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# -# NOTE: There is an example of a 50%/50% DPPC & DLPC mixture -# in the "membrane+protein" and "vesicle" examples. - - - - - - -import "CGLipidBr2005Orig.lt" - -using namespace CGLipidBr2005 - -lipids = new DPPC [32].move(7.5, 0, 0) - [37].move(3.75, 6.49519, 0) - [2].rot(180, 1, 0, 0) - - -# Move the lipds up to the center of the box -lipids[*][*][*].move(0,0,75.0) - - -# Although this patch of lipids is not square or rectangular, (it looks -# like a parallelogram), this is no longer the case after rectangular -# periodic boundary conditions are applied. We apply them below: -# width: 240 = 32*7.5 -# height: 240.322 = 37*6.49519 - -write_once("Data Boundary") { - 0 240 xlo xhi - 0 240.322 ylo yhi - 0 150.0 zlo zhi -} - - - - - - - - -# -------------- File ends here. Only comments below.------------------- - -# ------------------------------------ -# ------------- COMMENTS: ------------ -# ------------------------------------ -# -# A note on geometry: -# We want to create a bilayer arranged in a hexagonal lattice consisting of -# 32 rows (each row is aligned with the x-axis) -# 37 columns (aligned at a 60 degree angle from the x axis) -# The lattice spacing is 8.0 Angstroms ( ~= 0.95*sigma*2^(1/6), where sigma=7.5) -# When wrapped onto a rectangular box, the dimensions of the system are: -# 32 * 7.5 Angstroms in the X direction -# 37 * 7.5*sqrt(3)/2 Angstroms in the Y direction -# ------------------------------------ -# -# Below I show simple ways to create a lipid bilayer: -# -# 1) If you just want to make lipid bilayer out of DPPC, -# without specifying the location of each lipid, you could use this syntax: -# lipids = new DPPC [32][37][2] # 3-D array -# Later you can load in the coordinates of the lipds from a PDB file. -# Alternately you could also use a 1-dimensional array: -# lipids = new DPPC [2368] # 1-D array. Note: 2368 = 32 x 37 x 2 -# It does not matter as long as the number of lipids is correct. -# Multidimensional arrays are only useful if you plan to apply independent -# coordinate transformations to each row and column and monolayer. See below: -# -# 2) Instead of loading a PDB file later, we can directly specify the location -# of each DPPC lipid in the LT file itself. For lipid bilayers, this is -# easy, because the bilayer structure resembles 2 planar lattices. -# We can use "move" commands to place each lipid, and the "rot" command -# to turn the lipids in one of the monolayers upside down. -# -# lipids = new DPPC [32].move(7.5, 0, 0) -# [37].move(3.75, 6.49519, 0) -# [2].rot(180, 1, 0, 0) -# -# 3) If you want to create a bilayer from a mixture of DPPC and DLPC, you must -# replace "DPPC" in the command above with random([DPPC,DLPC],[0.5,0.5],12345) -# Here "0.5,0.5" are the probabilities for each molecule type, and "12345" -# is an optional random seed. -# lipids = new random([DPPC,DLPC], [0.5,0.5], 12345) -# [32].move(7.5, 0, 0) -# [37].move(3.75, 6.49519, 0) -# [2].rot(180, 1, 0, 0) -# diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat +++ /dev/null @@ -1,1139 +0,0 @@ -# Table for the INT-INT interaction from -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# This table contains -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) - -INT -N 1130 - -1 0.02 2.0331818401e+30 1.21990910406e+33 -2 0.04 4.9638228518e+26 1.48914685554e+29 -3 0.06 3.82579033251e+24 7.65158066501e+26 -4 0.08 1.21187081343e+23 1.81780622014e+25 -5 0.1 8.32791281704e+21 9.99349538045e+23 -6 0.12 9.34030842897e+20 9.34030842897e+22 -7 0.14 1.46892540453e+20 1.25907891817e+22 -8 0.16 2.95866897809e+19 2.21900173357e+21 -9 0.18 7.19889946863e+18 4.79926631242e+20 -10 0.2 2.0331818401e+18 1.21990910406e+20 -11 0.22 6.47834392264e+17 3.53364213962e+19 -12 0.24 2.28034873754e+17 1.14017436877e+19 -13 0.26 8.72681951932e+16 4.02776285507e+18 -14 0.28 3.58624366341e+16 1.53696157003e+18 -15 0.3 1.56704372019e+16 6.26817488078e+17 -16 0.32 7.2233129348e+15 2.70874235055e+17 -17 0.34 3.48970861422e+15 1.23166186384e+17 -18 0.36 1.75754381558e+15 5.85847938527e+16 -19 0.38 9.18613895646e+14 2.90088598625e+16 -20 0.4 4.96382285179e+14 1.48914685554e+16 -21 0.42 2.76404230108e+14 7.89726371739e+15 -22 0.44 1.58162693423e+14 4.31352800247e+15 -23 0.46 9.27773983256e+13 2.42027995633e+15 -24 0.48 5.56725765996e+13 1.391814415e+15 -25 0.5 3.41111308981e+13 8.18667141564e+14 -26 0.52 2.13057117167e+13 4.91670270393e+14 -27 0.54 1.35459994024e+13 3.0102220895e+14 -28 0.56 8.75547769351e+12 1.87617379153e+14 -29 0.58 5.74645813711e+12 1.18892237325e+14 -30 0.6 3.8257903322e+12 7.65158066491e+13 -31 0.62 2.58128463312e+12 4.99603477424e+13 -32 0.64 1.7635041342e+12 3.30657025205e+13 -33 0.66 1.21901470178e+12 2.21639036726e+13 -34 0.68 8.51979641904e+11 1.50349348607e+13 -35 0.7 6.0167184547e+11 1.0314374497e+13 -36 0.72 4.29087845387e+11 7.15146409276e+12 -37 0.74 3.08855637556e+11 5.00846980094e+12 -38 0.76 2.24270970425e+11 3.54112058818e+12 -39 0.78 1.64210505205e+11 2.52631546702e+12 -40 0.8 1.2118708117e+11 1.81780621971e+12 -41 0.82 90109367359.1 1.31867367068e+12 -42 0.84 67481501334.4 9.64021449503e+11 -43 0.86 50880896383.4 7.09965997788e+11 -44 0.88 38613938681.2 5.26553710913e+11 -45 0.9 29486692086.8 3.93155896009e+11 -46 0.92 22650731882.4 2.95444330322e+11 -47 0.94 17498544395.3 2.23385674464e+11 -48 0.96 13591937526.4 1.69899220331e+11 -49 0.98 10612635712.6 1.29950642555e+11 -50 1.0 8327912706.34 99934953582.6 -51 1.02 6566502316.69 77252969474.2 -52 1.04 5201589672.36 60018343356.8 -53 1.06 4138717434.11 46853405843.3 -54 1.08 3307128665.58 36745874940.0 -55 1.1 2653529579.27 28947596241.1 -56 1.12 2137567708.15 22902511945.9 -57 1.14 1728534024.3 18195095739.0 -58 1.16 1402943799.0 14513212422.1 -59 1.18 1142752163.37 11621209113.9 -60 1.2 934030766.093 9340308300.6 -61 1.22 765981286.774 7534242773.65 -62 1.24 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6cbb92ad86..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.min +++ /dev/null @@ -1,28 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# Optional: Make sure the pairwise energies look reasonable: -#pair_write 2 2 1001 r 2.6 16.0 test_tail-tail.dat t-t 0 0 -#pair_write 2 3 1001 r 2.6 16.0 test_tail-head.dat t-h 0 0 -#pair_write 1 2 1001 r 2.6 16.0 test_int-tail.dat i-t 0 0 -#pair_write 1 1 2573 r 2.6 16.0 test_int-int.dat i-i 0 0 -#pair_write 1 3 1001 r 2.6 16.0 test_int-head.dat i-h 0 0 -#pair_write 3 3 1001 r 2.6 16.0 test_head-head.dat h-h 0 0 - - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.npt deleted file mode 100644 index ab37d34b39..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.npt +++ /dev/null @@ -1,57 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example may require additional features and bug fixes for LAMMPS. -# Be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 2) Unpack it -# 3) copy the .cpp and .h files to the src folding of your lammps installation. -# 4) Compile LAMMPS. -# -# (If LAMMPS complains about an "Invalid pair_style" -# then you made a mistake in the instructions above.) -# - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy - - -# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon -# for the "epsilon" used by the coarse-grained lipid. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. -# Note: We maintain the system system at constant (zero) tention -# using a barostat damping parameter Pdamp=1000 ("0 0 1000") - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -#restart 1000000 - -run 2000000 - -write_data system_after_npt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.nvt deleted file mode 100644 index 63d4cde4a1..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.nvt +++ /dev/null @@ -1,45 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Normally, I would minimize the system and equilibrate the system at constant -# pressure and temperature beforehand. If you run lammps with "run.in.npt", -# it will generate a data file "system_after_npt.data" with reasonable -# coordinates at that temperature and pressure. Then we could load it now: -# -#read_data system_after_npt.data - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. -# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. - -#restart 1000000 - -run 1000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/README.TXT deleted file mode 100644 index 31abcd66ef..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/README.TXT +++ /dev/null @@ -1,33 +0,0 @@ -# This directory contains examples of how to run a short simulation of a -# coarse-grained protein-like polymer, folding in the presence and absence of -# a chaperone (modeled as an attractive or repulsie spherical shell). -# -# The protein models and the chaperone models are described and used here: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# ...and also here: -# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006) -# -# (In the "frustrated+minichaperone" directory, the protein is -# placed outside the chaperone sphere, as opposed to inside.) -# -# -------- REQUIREMENTS: --------- -# 1) These examples require the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) They also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files in each directory. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT deleted file mode 100644 index a52f73ff7b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT +++ /dev/null @@ -1,32 +0,0 @@ -# This directory demonstrates how to run a long simulation of -# the "frustrated" coarse-grained protein confined in a frustrated -# coarse-grained chaperonin (R=6, h=0.475) as described in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# -# Note: If you want to use a "hydrophilic" chaperone (with h=0.0 -# instead of h=0.475), then replace the word "CHAP_INTERIOR_H0.475" -# (at the end of "system.lt") with "CHAP_INTERIOR_H0" -# -# Because this process takes a long time (even with the help of the chaperone) -# I save the data relatively infrequently. -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh deleted file mode 100755 index d5ae1fe5a3..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - - - -# ----------------------------------- - - - -LAMMPS_COMMAND="lmp_mpi" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...). Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run.in.nvt # production run - -# Alternately, if you have MPI installed, try something like this: - -#NUMPROCS=4 -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh deleted file mode 100755 index df49f4384f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh +++ /dev/null @@ -1,24 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - cp -r table*.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf deleted file mode 100644 index 9e34246f8e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf +++ /dev/null @@ -1,86 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD generated structure x-plor psf file - - 28 !NATOM - 1 1 2 2 0.000000 1.0000 0 - 2 1 1 1 0.000000 1.0000 0 - 3 1 2 2 0.000000 1.0000 0 - 4 1 1 1 0.000000 1.0000 0 - 5 1 2 2 0.000000 1.0000 0 - 6 1 1 1 0.000000 1.0000 0 - 7 1 3 3 0.000000 1.0000 0 - 8 1 3 3 0.000000 1.0000 0 - 9 1 1 1 0.000000 1.0000 0 - 10 1 2 2 0.000000 1.0000 0 - 11 1 1 1 0.000000 1.0000 0 - 12 1 2 2 0.000000 1.0000 0 - 13 1 1 1 0.000000 1.0000 0 - 14 1 2 2 0.000000 1.0000 0 - 15 1 3 3 0.000000 1.0000 0 - 16 1 3 3 0.000000 1.0000 0 - 17 1 3 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I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf deleted file mode 100644 index b0013ccc62..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf +++ /dev/null @@ -1,476 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD generated structure x-plor psf file - - 224 !NATOM - 1 1 2 2 0.000000 1.0000 0 - 2 1 1 1 0.000000 1.0000 0 - 3 1 2 2 0.000000 1.0000 0 - 4 1 1 1 0.000000 1.0000 0 - 5 1 2 2 0.000000 1.0000 0 - 6 1 1 1 0.000000 1.0000 0 - 7 1 3 3 0.000000 1.0000 0 - 8 1 3 3 0.000000 1.0000 0 - 9 1 1 1 0.000000 1.0000 0 - 10 1 2 2 0.000000 1.0000 0 - 11 1 1 1 0.000000 1.0000 0 - 12 1 2 2 0.000000 1.0000 0 - 13 1 1 1 0.000000 1.0000 0 - 14 1 2 2 0.000000 1.0000 0 - 15 1 3 3 0.000000 1.0000 0 - 16 1 3 3 0.000000 1.0000 0 - 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zr~acT=fmcO_b%;?@i~)Ms<%StRfbyd^N<2gWp>Fj2X$U$nMrojPt*lZn)>?v0YCe) zrJ)}UzLti2f8WRP%1cRq7S90}Jl74N43>zWkI!Ga>yo#3$+G2Zmd@O3ty z>#E9E*Y9f2u&D}prOq3}*HEGN(QwuGU$Y*ZE%r_6{r0PF*=a{#6~BoGAMPv<>66{( zpzG4HukvXwSBP=fm6xt=ny)+~%awK8b1(b0xI{gyfb^V@I#DQ0gZ*3b9@|bXEVFx> zUyvHgdu~-ljGIGE@x`6X?g0{zx>Mo d5##Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf deleted file mode 100644 index c7f8572b29..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf +++ /dev/null @@ -1,85 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD generated structure x-plor psf file - - 27 !NATOM - 1 1 2 2 0.000000 1.0000 0 - 2 1 1 1 0.000000 1.0000 0 - 3 1 2 2 0.000000 1.0000 0 - 4 1 1 1 0.000000 1.0000 0 - 5 1 2 2 0.000000 1.0000 0 - 6 1 1 1 0.000000 1.0000 0 - 7 1 3 3 0.000000 1.0000 0 - 8 1 3 3 0.000000 1.0000 0 - 9 1 1 1 0.000000 1.0000 0 - 10 1 2 2 0.000000 1.0000 0 - 11 1 1 1 0.000000 1.0000 0 - 12 1 2 2 0.000000 1.0000 0 - 13 1 1 1 0.000000 1.0000 0 - 14 1 2 2 0.000000 1.0000 0 - 15 1 3 3 0.000000 1.0000 0 - 16 1 3 3 0.000000 1.0000 0 - 17 1 3 3 0.000000 1.0000 0 - 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zvn=WMl#@?vZ5}GGe`i)}KjVAfHRpq}S8mOzOM1F+!%r?nUbEMok(|;+9)3neoD2_& zn=e$G6z$x$>04$>ac=5?ZCl+IJ5K!+QR%w*N}9!0Uq@rF=*@h8PCa>Y{9O6rc`Jg` zLJpg#Y3a5m8VhYzV-mkUe@|2hyX=A2vVZ44)Ox#PdC=-_X>s?LD>Oa!v6|W0UK?aK zspY$Lr^VmPQp(&D&uz@QEKz*twZQKAJYOnTANyDKI6CXM-u>L%Z69Aex!iGkL-9H3 zpw8Dl%dfbt?VERTOJBM;s4=2HwRoE^1 Ge-i)>Hu?1c diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt deleted file mode 100644 index 074b55c735..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt +++ /dev/null @@ -1,216 +0,0 @@ -# This file defines the "frustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) - - -1beadFrustrated { - - # There are 3 atom types (referred to above as B, L, and N) - # Define their masses: - - write_once("Data Masses") { - @atom:B 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679 - $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341 - $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966 - $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709 - $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737 - $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098 - $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919 - $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901 - $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617 - $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043 - $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721 - $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951 - $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019 - $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217 - $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429 - $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711 - $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358 - $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719 - $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014 - $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053 - $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748 - $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224 - $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255 - $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346 - $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166 - $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097 - $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463 - } - - # bond-ID bond-Type atom-ID atom-ID - - write("Data Bonds") { - $bond:b1 @bond:backbone $atom:a1 $atom:a2 - $bond:b2 @bond:backbone $atom:a2 $atom:a3 - $bond:b3 @bond:backbone $atom:a3 $atom:a4 - $bond:b4 @bond:backbone $atom:a4 $atom:a5 - $bond:b5 @bond:backbone $atom:a5 $atom:a6 - $bond:b6 @bond:backbone $atom:a6 $atom:a7 - $bond:b7 @bond:backbone $atom:a7 $atom:a8 - $bond:b8 @bond:backbone $atom:a8 $atom:a9 - $bond:b9 @bond:backbone $atom:a9 $atom:a10 - $bond:b10 @bond:backbone $atom:a10 $atom:a11 - $bond:b11 @bond:backbone $atom:a11 $atom:a12 - $bond:b12 @bond:backbone $atom:a12 $atom:a13 - $bond:b13 @bond:backbone $atom:a13 $atom:a14 - $bond:b14 @bond:backbone $atom:a14 $atom:a15 - $bond:b15 @bond:backbone $atom:a15 $atom:a16 - $bond:b16 @bond:backbone $atom:a16 $atom:a17 - $bond:b17 @bond:backbone $atom:a17 $atom:a18 - $bond:b18 @bond:backbone $atom:a18 $atom:a19 - $bond:b19 @bond:backbone $atom:a19 $atom:a20 - $bond:b20 @bond:backbone $atom:a20 $atom:a21 - $bond:b21 @bond:backbone $atom:a21 $atom:a22 - $bond:b22 @bond:backbone $atom:a22 $atom:a23 - $bond:b23 @bond:backbone $atom:a23 $atom:a24 - $bond:b24 @bond:backbone $atom:a24 $atom:a25 - $bond:b25 @bond:backbone $atom:a25 $atom:a26 - $bond:b26 @bond:backbone $atom:a26 $atom:a27 - } - - # (3-body) Angles are specified below - - # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. - # (These interactions are not determined by atom type.) - - # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID - - write("Data Dihedrals") { - - $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8 - # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9 - # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10 - - $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16 - # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17 - - $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27 - } - - # All consecutively bonded triplets of atoms same 3-body bond-angle - # interaction parameters. Of coarse, we could specify them all explicitly - # (as we did for the dihedrals above), but I wanted to show how to specify - # angles by atom type instead. (You can do this for dihedrals & impropers - # also.) - - # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # (The "*" is a wildcard character. I use "*" to denote any atom-type or - # bond-type which is defined within the current namespace: 1beadFrustrated) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 - pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 - pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 - } - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond-Type bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 100.0 1.0 - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # angle-Type anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 13.3333333333 105.0 - } - - - # We use tabular dihedral potentials to implement the dihedral forces. - # (Actually there is a way to use Fourier series, using multiple charmm - # style dihedral interactions, but it's slower and messier.) - - write_once("In Settings") { - # style file keyword - dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA - dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA - # No need to specify dihedral interactions in the turn regions. (none exist) - } - - write_once("In Settings") { - # Optional: define the atoms in the "proteins" group - group proteins type @atom:B - group proteins type @atom:L - group proteins type @atom:N - } - - # LAMMPS has many available force field styles (and atom styles). - # Here, we pick the ones which work well for this molecular model: - - write_once("In Init") { - # --- Default options for the "1BeadFrustrated" protein model --- - # --- (These can be overridden later.) --- - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid table spline 360 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - -} # 1beadFrustrated - - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt deleted file mode 100644 index 54e2de4376..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt +++ /dev/null @@ -1,85 +0,0 @@ -import "1beadFrustrated.lt" - - -# Alternate starting conformation (same molecule): - - -1beadMisfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated". - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876 - $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251 - $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085 - $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451 - $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135 - $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977 - $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409 - $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275 - $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938 - $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398 - $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186 - $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916 - $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704 - $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331 - $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056 - $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167 - $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633 - $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523 - $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791 - $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346 - $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555 - $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946 - $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493 - $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934 - $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086 - $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181 - $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868 - } - -} # 1beadMisfolded - - -1beadUnfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated" - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 - $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 - $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 - $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 - $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 - $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 - $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 - $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 - $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 - $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 - $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 - $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 - $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 - $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 - $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 - $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 - $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 - $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 - $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 - $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 - $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 - $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 - $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 - $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 - $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 - $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 - $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 - } - -} # 1beadUnfolded - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py deleted file mode 100755 index 34c66418a8..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py +++ /dev/null @@ -1,67 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of dihedral angle interactions used in the alpha-helix -# and beta-sheet regions of the frustrated protein model described in -# provided in figure 8 of the supplemental materials section of: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# Note that the "A" and "B" parameters were incorrectly reported to be -# 5.4*epsilon and 6.0*epsilon. The values used were 5.6 and 6.0 epsilon. -# The phiA and phiB values were 57.29577951308232 degrees (1 rad) -# and 180 degrees, respectively. Both expA and expB were 6.0. -# -# To generate the table used for the alpha-helix (1 degree resolution) use this: -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 -# To generate the table used for the beta-sheets (1 degree resolution) use this: -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 -# -# (If you're curious as to why I set the location of the minima at phi_alpha -# to 1.0 radians (57.2957795 degrees), there was no particularly good reason. -# I think the correct value turns out to be something closer to 50 degrees.) - - -from math import * -import sys - - -# The previous version included the repulsive core term -def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = pow(cos(0.5*(phi-phiA)*conv_units), expA) - termB = pow(cos(0.5*(phi-phiB)*conv_units), expB) - return -A*termA - B*termB - -# The previous version included the repulsive core term -def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * - expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0)) - termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * - expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0)) - return -conv_units*(A*termA + B*termB) - -if len(sys.argv) != 10: - sys.stderr.write("Error: expected 9 arguments:\n" - "\n" - "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n") - sys.exit(-1) - -A = float(sys.argv[1]) -phiA = float(sys.argv[2]) -expA = float(sys.argv[3]) -B = float(sys.argv[4]) -phiB = float(sys.argv[5]) -expB = float(sys.argv[6]) -phi_min = float(sys.argv[7]) -phi_max = float(sys.argv[8]) -N = int(sys.argv[9]) - -for i in range(0,N): - phi = phi_min + i*(phi_max - phi_min)/(N-1) - U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi)) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt deleted file mode 100644 index a27595559e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt +++ /dev/null @@ -1,20 +0,0 @@ -import "1beadFrustrated_variants.lt" - - -protein = new 1beadUnfolded - - - -# Note: The protein begins in an "Unfolded" conformation. If instead -# you want it to begin in the folded or misfolded conformations use: -# protein = new 1beadFrustrated # or -# protein = new 1beadMisfolded - - - -# ("27.0" is the length of the protein when maximally extended) -write_once("Data Boundary") { - 0.0 27.0 xlo xhi - 0.0 27.0 ylo yhi - 0.0 27.0 zlo zhi -} diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat deleted file mode 100644 index d660fee308..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat +++ /dev/null @@ -1,735 +0,0 @@ -# Table of the potential and its negative derivative for frustrated alpha helix -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 - -FRUSTRATED_ALPHA -N 360 DEGREES - -1 0.0 -2.74081145103 0.0783990792662 -2 1.0 -2.81950869101 0.0789852583442 -3 2.0 -2.89876136749 0.0795096391909 -4 3.0 -2.97850675562 0.0799703813963 -5 4.0 -3.05868032959 0.0803657243943 -6 5.0 -3.13921584545 0.0806939935737 -7 6.0 -3.22004543014 0.0809536062381 -8 7.0 -3.30109967628 0.0811430773977 -9 8.0 -3.38230774267 0.0812610253741 -10 9.0 -3.46359746038 0.0813061772009 -11 10.0 -3.54489544401 0.0812773738039 -12 11.0 -3.62612720812 0.0811735749433 -13 12.0 -3.70721728841 0.0809938639029 -14 13.0 -3.78808936748 0.080737451911 -15 14.0 -3.86866640485 0.0804036822781 -16 15.0 -3.94887077101 0.0799920342374 -17 16.0 -4.02862438516 0.0795021264757 -18 17.0 -4.10784885622 0.0789337203415 -19 18.0 -4.18646562704 0.0782867227197 -20 19.0 -4.26439612115 0.0775611885609 -21 20.0 -4.34156189202 0.0767573230567 -22 21.0 -4.41788477419 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b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run.in.min deleted file mode 100644 index 8eb3a03cbb..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run.in.min +++ /dev/null @@ -1,19 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt deleted file mode 100644 index 185d03cf15..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt +++ /dev/null @@ -1,50 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. -# (Try using "run.in.min" and uncomment line below.) -# read_data system_after_min.data - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.025 -dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -# Keep the chaperonin fixed. Only let the protein move. - -fix fxlan proteins langevin 0.25 0.25 1.0 48279 -fix fxnve proteins nve - -# Notes: -# The temperature is in reduced units and is set to 0.25 -# which is the folding temperature for the frustrated protein -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, -# as it was in the paper. (Hopefully folding times should be similar.) -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 50 #(time interval for printing out "thermo" data) - -#restart 100000000 restart_nvt - -# Just run it long enough for it to collapse (not fold) -# (If you need to run it longer, then dump trajectory data less frequently.) -run 50000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT deleted file mode 100644 index 5da41b9a8b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT +++ /dev/null @@ -1,32 +0,0 @@ -# This directory demonstrates how to run a short simulation of -# the "unfrustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# -# In this example, the protein is placed inside a repulsive sphere -# of radius 6.0 sigma which confines its motion. -# (This sphere is sometimes called the "chaperonin", because -# we were using it to model the crude behavior of a chaperonin cavity.) -# -# During this short simulation (run.in.nvt) the protein evolves -# from an unfolded initial conformation to the folded state. -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh deleted file mode 100755 index 45bd2d451d..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - - - -# ----------------------------------- - - - -LAMMPS_COMMAND="lmp_ubuntu" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run.in.nvt # production run - -# Alternately, if you have MPI installed, try something like this: - -#NUMPROCS=4 -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh deleted file mode 100755 index df49f4384f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh +++ /dev/null @@ -1,24 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - cp -r table*.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf deleted file mode 100644 index 7763505c0d..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf +++ /dev/null @@ -1,98 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD generated structure x-plor psf file - - 28 !NATOM - 1 1 1 1 0.000000 100.0000 0 - 2 2 3 3 0.000000 1.0000 0 - 3 2 2 2 0.000000 1.0000 0 - 4 2 3 3 0.000000 1.0000 0 - 5 2 2 2 0.000000 1.0000 0 - 6 2 3 3 0.000000 1.0000 0 - 7 2 2 2 0.000000 1.0000 0 - 8 2 4 4 0.000000 1.0000 0 - 9 2 4 4 0.000000 1.0000 0 - 10 2 2 2 0.000000 1.0000 0 - 11 2 3 3 0.000000 1.0000 0 - 12 2 2 2 0.000000 1.0000 0 - 13 2 3 3 0.000000 1.0000 0 - 14 2 2 2 0.000000 1.0000 0 - 15 2 3 3 0.000000 1.0000 0 - 16 2 4 4 0.000000 1.0000 0 - 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I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5} - pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg deleted file mode 100644 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select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5} - pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg deleted file mode 100644 index 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