From 3367a408b25efd4f720dd600e894e10269020013 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Thu, 8 Nov 2018 12:03:24 -0500 Subject: [PATCH 001/487] Add single2 method to Pair that can compute and return the Hessian matrix --- src/pair.cpp | 14 +++++++++++++- src/pair.h | 14 ++++++++++---- src/pair_lj_smooth_linear.cpp | 27 +++++++++++++++++++++++++-- src/pair_lj_smooth_linear.h | 1 + 4 files changed, 49 insertions(+), 7 deletions(-) diff --git a/src/pair.cpp b/src/pair.cpp index 18d561bdb5..f76bb54c36 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -301,7 +301,7 @@ void Pair::init_style() specific pair style can override this function ------------------------------------------------------------------------- */ -void Pair::init_list(int /*which*/, NeighList *ptr) +void Pair::init_list(int which, NeighList *ptr) { list = ptr; } @@ -1740,6 +1740,18 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits, /* ---------------------------------------------------------------------- */ +void Pair::pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]) { + int m = 0; + for (int k=0; k<3; k++) { + phiTensor[m] = fforce; + for (int l=k; l<3; l++) { + if (l>k) phiTensor[m] = 0; + phiTensor[m++] += delr[k]*delr[l] * dfac; + } + } +} +/* ---------------------------------------------------------------------- */ + double Pair::memory_usage() { double bytes = comm->nthreads*maxeatom * sizeof(double); diff --git a/src/pair.h b/src/pair.h index c1a9e6eef8..a9506480be 100644 --- a/src/pair.h +++ b/src/pair.h @@ -145,6 +145,16 @@ class Pair : protected Pointers { return 0.0; } + void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]); + + virtual double single2(int, int, int, int, + double, double[3], double, double, + double& fforce, double d2u[6]) { + fforce = 0.0; + for (int i=0; i<6; i++) d2u[i] = 0; + return 0.0; + } + virtual void settings(int, char **) = 0; virtual void coeff(int, char **) = 0; @@ -207,10 +217,6 @@ class Pair : protected Pointers { typedef union {int i; float f;} union_int_float_t; - // Accessor for the user-intel package to determine virial calc for hybrid - - inline int fdotr_is_set() const { return vflag_fdotr; } - protected: int vflag_fdotr; int maxeatom,maxvatom; diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 17c789bcee..4cf8d6d3db 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -326,9 +326,9 @@ void PairLJSmoothLinear::read_restart_settings(FILE *fp) /* ---------------------------------------------------------------------- */ -double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, +double PairLJSmoothLinear::single(int i, int j, int itype, int jtype, double rsq, - double /*factor_coul*/, double factor_lj, + double factor_coul, double factor_lj, double &fforce) { double r2inv,r6inv,forcelj,philj,r,rinv; @@ -347,3 +347,26 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, return factor_lj*philj; } + +double PairLJSmoothLinear::single2(int i, int j, int itype, int jtype, double rsq, + double delr[3], double factor_coul, double factor_lj, + double &fforce, double d2u[6]) +{ + double r2inv,r6inv,forcelj,philj,r,rinv; + + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + rinv = sqrt(r2inv); + r = sqrt(rsq); + forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + forcelj = rinv*forcelj - dljcut[itype][jtype]; + fforce = factor_lj*forcelj*rinv; + + philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]); + philj = philj - ljcut[itype][jtype] + + (r-cut[itype][jtype])*dljcut[itype][jtype]; + + double d2r = factor_lj * r6inv * (13.0*lj1[itype][jtype]*r6inv - 7.0*lj2[itype][jtype])/rsq; + pairTensor(fforce, -(fforce + d2r) / rsq, delr, d2u); + return factor_lj*philj; +} diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h index c18c442a18..9cee9f2951 100644 --- a/src/pair_lj_smooth_linear.h +++ b/src/pair_lj_smooth_linear.h @@ -38,6 +38,7 @@ class PairLJSmoothLinear : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); + double single2(int, int, int, int, double, double[3], double, double, double&, double[6]); protected: double cut_global; -- GitLab From 29cd4eb5b6584d62dfc331ad9e58343264334b62 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Thu, 8 Nov 2018 12:03:51 -0500 Subject: [PATCH 002/487] Add HMA compute --- doc/src/compute.txt | 71 +----- doc/src/compute_hma.txt | 147 +++++++++++++ doc/src/computes.txt | 9 +- src/compute_hma.cpp | 470 ++++++++++++++++++++++++++++++++++++++++ src/compute_hma.h | 66 ++++++ 5 files changed, 689 insertions(+), 74 deletions(-) create mode 100644 doc/src/compute_hma.txt create mode 100644 src/compute_hma.cpp create mode 100644 src/compute_hma.h diff --git a/doc/src/compute.txt b/doc/src/compute.txt index 857795ffe5..676c00d7a5 100644 --- a/doc/src/compute.txt +++ b/doc/src/compute.txt @@ -173,65 +173,43 @@ There are also additional accelerated compute styles included in the LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs. The individual style names on the "Commands compute"_Commands_compute.html doc page are followed by one or more of -(g,i,k,o,t) to indicate which accelerated styles exist. +(g,i,k,o,t) to indicate which accerlerated styles exist. -"ackland/atom"_compute_ackland_atom.html - "aggregate/atom"_compute_cluster_atom.html - aggregate ID for each atom -"angle"_compute_angle.html - -"angle/local"_compute_angle_local.html - "angle/local"_compute_bond_local.html - theta and energy of each angle "angmom/chunk"_compute_angmom_chunk.html - angular momentum for each chunk -"basal/atom"_compute_basal_atom.html - "body/local"_compute_body_local.html - attributes of body sub-particles "bond"_compute_bond.html - values computed by a bond style "bond/local"_compute_bond_local.html - distance and energy of each bond "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom "chunk/atom"_compute_chunk_atom.html - assign chunk IDs to each atom -"chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom -"cnp/atom"_compute_cnp_atom.html - "com"_compute_com.html - center-of-mass of group of atoms "com/chunk"_compute_com_chunk.html - center-of-mass for each chunk "contact/atom"_compute_contact_atom.html - contact count for each spherical particle "coord/atom"_compute_coord_atom.html - coordination number for each atom "damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom -"dihedral"_compute_dihedral.html - "dihedral/local"_compute_dihedral_local.html - angle of each dihedral "dilatation/atom"_compute_dilatation_atom.html - Peridynamic dilatation for each atom -"dipole/chunk"_compute_dipole_chunk.html - "displace/atom"_compute_displace_atom.html - displacement of each atom -"dpd"_compute_dpd.html - -"dpd/atom"_compute_dpd_atom.html - -"edpd/temp/atom"_compute_edpd_temp_atom.html - -"entropy/atom"_compute_entropy_atom.html - "erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles "erotate/rigid"_compute_erotate_rigid.html - rotational energy of rigid bodies "erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles "erotate/sphere/atom"_compute_erotate_sphere.html - rotational energy for each spherical particle -"erotate/sphere/atom"_compute_erotate_sphere_atom.html - "event/displace"_compute_event_displace.html - detect event on atom displacement -"fep"_compute_fep.html - -"force/tally"_compute_tally.html - "fragment/atom"_compute_cluster_atom.html - fragment ID for each atom -"global/atom"_compute_global_atom.html - "group/group"_compute_group_group.html - energy/force between two groups of atoms "gyration"_compute_gyration.html - radius of gyration of group of atoms "gyration/chunk"_compute_gyration_chunk.html - radius of gyration for each chunk "heat/flux"_compute_heat_flux.html - heat flux through a group of atoms -"heat/flux/tally"_compute_tally.html - "hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6 -"improper"_compute_improper.html - +"hma"_compute_hma.html - harmonically mapped averaging for atomic crystals "improper/local"_compute_improper_local.html - angle of each improper "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk "ke"_compute_ke.html - translational kinetic energy "ke/atom"_compute_ke_atom.html - kinetic energy for each atom -"ke/atom/eff"_compute_ke_atom_eff.html - -"ke/eff"_compute_ke_eff.html - "ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies -"meso/e/atom"_compute_meso_e_atom.html - -"meso/rho/atom"_compute_meso_rho_atom.html - -"meso/t/atom"_compute_meso_t_atom.html - "msd"_compute_msd.html - mean-squared displacement of group of atoms "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms @@ -241,77 +219,36 @@ compute"_Commands_compute.html doc page are followed by one or more of "pair/local"_compute_pair_local.html - distance/energy/force of each pairwise interaction "pe"_compute_pe.html - potential energy "pe/atom"_compute_pe_atom.html - potential energy for each atom -"pe/mol/tally"_compute_tally.html - -"pe/tally"_compute_tally.html - "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom "pressure"_compute_pressure.html - total pressure and pressure tensor -"pressure/cylinder"_compute_pressure_cylinder.html - -"pressure/uef"_compute_pressure_uef.html - "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays -"property/chunk"_compute_property_chunk.html - extract various per-chunk attributes "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays -"ptm/atom"_compute_ptm_atom.html - +"property/chunk"_compute_property_chunk.html - extract various per-chunk attributes "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms "reduce"_compute_reduce.html - combine per-atom quantities into a single global value -"reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk "reduce/region"_compute_reduce.html - same as compute reduce, within a region "rigid/local"_compute_rigid_local.html - extract rigid body attributes -"saed"_compute_saed.html - "slice"_compute_slice.html - extract values from global vector or array -"smd/contact/radius"_compute_smd_contact_radius.html - -"smd/damage"_compute_smd_damage.html - -"smd/hourglass/error"_compute_smd_hourglass_error.html - -"smd/internal/energy"_compute_smd_internal_energy.html - -"smd/plastic/strain"_compute_smd_plastic_strain.html - -"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - -"smd/rho"_compute_smd_rho.html - -"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - -"smd/tlsph/dt"_compute_smd_tlsph_dt.html - -"smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html - -"smd/tlsph/shape"_compute_smd_tlsph_shape.html - -"smd/tlsph/strain"_compute_smd_tlsph_strain.html - -"smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html - -"smd/tlsph/stress"_compute_smd_tlsph_stress.html - -"smd/triangle/vertices"_compute_smd_triangle_vertices.html - -"smd/triangle/vertices"_compute_smd_triangle_vertices.html - -"smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html - -"smd/ulsph/strain"_compute_smd_ulsph_strain.html - -"smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html - -"smd/ulsph/stress"_compute_smd_ulsph_stress.html - -"smd/vol"_compute_smd_vol.html - "sna/atom"_compute_sna_atom.html - calculate bispectrum coefficients for each atom "snad/atom"_compute_sna_atom.html - derivative of bispectrum coefficients for each atom "snav/atom"_compute_sna_atom.html - virial contribution from bispectrum coefficients for each atom -"spin"_compute_spin.html - "stress/atom"_compute_stress_atom.html - stress tensor for each atom -"stress/mop"_compute_stress_mop.html - -"stress/mop/profile"_compute_stress_mop.html - -"stress/tally"_compute_tally.html - -"tdpd/cc/atom"_compute_tdpd_cc_atom.html - "temp"_compute_temp.html - temperature of group of atoms "temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles "temp/body"_compute_temp_body.html - temperature of body particles "temp/chunk"_compute_temp_chunk.html - temperature of each chunk "temp/com"_compute_temp_com.html - temperature after subtracting center-of-mass velocity -"temp/cs"_compute_temp_cs.html - "temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity -"temp/deform/eff"_compute_temp_deform_eff.html - -"temp/drude"_compute_temp_drude.html - -"temp/eff"_compute_temp_eff.html - "temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity "temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile "temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component "temp/region"_compute_temp_region.html - temperature of a region of atoms -"temp/region/eff"_compute_temp_region_eff.html - -"temp/rotate"_compute_temp_rotate.html - "temp/sphere"_compute_temp_sphere.html - temperature of spherical particles -"temp/uef"_compute_temp_uef.html - "ti"_compute_ti.html - thermodynamic integration free energy values "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk "vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk -"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom -"xrd"_compute_xrd.html - :ul +"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom :ul [Restrictions:] none diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt new file mode 100644 index 0000000000..f71ddc9e2e --- /dev/null +++ b/doc/src/compute_hma.txt @@ -0,0 +1,147 @@ +"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 hma command :h3 + +[Syntax:] + +compute ID group-ID hma temp-ID keyword ... :pre + +ID, group-ID are documented in "compute"_compute.html command :l +hma = style name of this compute command :l +temp-ID = ID of fix that specifies the set temperature during canonical simulation :l +keyword = {anharmonic} {u} {p Pharm} {cv} :l + {anharmonic} = compute will return anharmonic property values + {u} = compute will return potential energy + {p} = compute will return pressure. the following keyword must be the difference between the harmonic pressure and lattice pressure as described below + {cv} = compute will return the heat capacity :pre +:ule + +[Examples:] + +compute 2 all hma 1 u +compute 2 all hma 1 anharmonic u p 0.9 +compute 2 all hma 1 u cv :pre + + + +[Description:] + +Define a computation that calculates the properties of a solid (potential +energy, pressure or heat capacity), using the harmonically-mapped averaging +(HMA) method. +This command yields much higher precision than the equivalent compute commands +("compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html, etc.) +commands during a canonical simulation of an atomic crystal. + + +In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble +averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination +by noise produced by the already-known harmonic behavior. +A detailed description of this method can be found in ("Moustafa"_#hma-Moustafa). The potential energy is computed by the formula: + +\begin\{equation\} +\left< U\right>_\{HMA\} = \frac\{d(N-1)\}\{2\beta\} + \left< U + \frac\{1\}\{2\} F\bullet\Delta r \right> +\end\{equation\} + +where \(N\) is the number of atoms in the system, \(\beta\) is the reciprocal of the thermodynamic temperature, \(d\) is the +dimensionality of the system (2 or 3 for 2d/3d), \(F\bullet\Delta r\) is the sum of dot products of the +atomic force vectors and displacement (from lattice sites) vectors, and \(U\) is the sum of +pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies. + +The pressure is computed by the formula: + +\begin\{equation\} +\left< P\right>_\{HMA\} = \Delta \hat P + \left< P_\{vir\} + \frac\{\beta \Delta \hat P - \rho\}\{d(N-1)\} F\bullet\Delta r \right> +\end\{equation\} + +where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the +difference between theh harmonic and lattice pressure, and \(P_\{vir\}\) is +the virial pressure computed as the sum of pair, bond, angle, dihedral, +improper, kspace (long-range), and fix contributions to the force on each +atom. Although the method will work for any value of \(\Delta \hat P\) +specified (use pressure "units"_units.html), the precision of the resultant +pressure is sensitive to \(\Delta \hat P\); the precision tends to be +best when \(\Delta \hat P\) is the actual the difference between the lattice +pressure and harmonic pressure. + +\begin\{equation\} +\left_\{HMA\} = \frac\{d k_B (N-1)\}\{2\} + \beta \left( \left< +U_\{HMA\}^2 \right> - \left^2 \right)/T + \frac\{1\}\{4 T\} +\left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right> +\end\{equation\} + +where \(\Phi\) is the Hessian of second derivatives. The compute hma command +computes the full expression for \(C_V\) except for the +\(\left^2\) in the variance term, which can be obtained by +passing the {u} keyword; you must add this extra contribution to the \(C_V\) +value reported by this compute. The variance term can cause significant +roundoff error when computing \(C_V\). To address this, the {anharmonic} +keyword can be passed and/or the output format can be speicified with more +digits. + +thermo_modify format float '%22.15e' :pre + +The {anharmonic} keyword will instruct the compute to return anharmonic +properties rather than the full properties (lattice, harmonic and anharmonic). +When using this keyword, the compute must be first active (it must be included +via a "thermo_style custom"_thermo_style.html command) while the atoms are +still at their lattice sites (before equilibration). + +The temp-ID specified with compute hma command should be same as the fix-ID of Nose-Hoover ("fix nvt"_fix_nh.html) or +Berendsen ("fix temp/berendsen"_fix_temp_berendsen.html) thermostat used for the simulation. While using this command, Langevin thermostat +("fix langevin"_fix_langevin.html) +should be avoided as its extra forces interfere with the HMA implementation. + + + +NOTE: Compute hma command should be used right after the energy minimization, when the atoms are at their lattice sites. +The simulation should not be started before this command has been used in the input script. + + +The following example illustrates the placement of this command in the input script: + + +min_style cg +minimize 1e-35 1e-15 50000 500000 +compute 1 all hma thermostatid u +fix thermostatid all nvt temp 600.0 600.0 100.0 :pre + + + +NOTE: Compute hma should be used when the atoms of the solid do not diffuse. Diffusion will reduce the precision in the potential energy computation. + + +NOTE: The "fix_modify energy yes"_fix_modify.html command must also be specified if a fix is to contribute potential energy to this command. + +:line + +[Output info:] + +This compute calculates a global vector that includes the n properties +requested as arguments to the command (the potential energy, pressure or heat +capacity). The elements of the vector can be accessed by indices 1-n by any +command that uses global vector values as input. See the "Howto +output"_Howto_output.html doc page for an overview of LAMMPS output options. + +The vector values calculated by this compute are "extensive". The +scalar value will be in energy "units"_units.html. + +[Restrictions:] Usage restricted to canonical (NVT) ensemble simulation only. + +[Related commands:] + +"compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html + +[Default:] none + +:line + +:link(hma-Moustafa) +[(Moustafa)] Sabry G. Moustafa, Andrew J. Schultz, and David A. Kofke, {Very fast averaging of thermal properties of crystals by molecular simulation}, +"Phys. Rev. E \[92\], 043303 (2015)"_https://link.aps.org/doi/10.1103/PhysRevE.92.043303 diff --git a/doc/src/computes.txt b/doc/src/computes.txt index 926b8da222..c636633b38 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -6,7 +6,6 @@ Computes :h1 :maxdepth: 1 compute_ackland_atom - compute_adf compute_angle compute_angle_local compute_angmom_chunk @@ -16,7 +15,6 @@ Computes :h1 compute_bond_local compute_centro_atom compute_chunk_atom - compute_chunk_spread_atom compute_cluster_atom compute_cna_atom compute_cnp_atom @@ -46,6 +44,7 @@ Computes :h1 compute_gyration_chunk compute_heat_flux compute_hexorder_atom + compute_hma compute_improper compute_improper_local compute_inertia_chunk @@ -68,15 +67,12 @@ Computes :h1 compute_pe_atom compute_plasticity_atom compute_pressure - compute_pressure_cylinder compute_pressure_uef compute_property_atom compute_property_chunk compute_property_local - compute_ptm_atom compute_rdf compute_reduce - compute_reduce_chunk compute_rigid_local compute_saed compute_slice @@ -94,7 +90,7 @@ Computes :h1 compute_smd_tlsph_strain compute_smd_tlsph_strain_rate compute_smd_tlsph_stress - compute_smd_triangle_vertices + compute_smd_triangle_mesh_vertices compute_smd_ulsph_num_neighs compute_smd_ulsph_strain compute_smd_ulsph_strain_rate @@ -103,7 +99,6 @@ Computes :h1 compute_sna_atom compute_spin compute_stress_atom - compute_stress_mop compute_tally compute_tdpd_cc_atom compute_temp diff --git a/src/compute_hma.cpp b/src/compute_hma.cpp new file mode 100644 index 0000000000..ac976080ce --- /dev/null +++ b/src/compute_hma.cpp @@ -0,0 +1,470 @@ +/* ---------------------------------------------------------------------- + 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 "compute_hma.h" +#include "atom.h" +#include "update.h" +#include "force.h" +#include "pair.h" +#include "bond.h" +#include "angle.h" +#include "dihedral.h" +#include "improper.h" +#include "kspace.h" +#include "group.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "fix_store.h" +#include "memory.h" +#include "error.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_request.h" +#include "neigh_list.h" + +#include + + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), id_temp(NULL), deltaR(NULL) +{ + if (narg < 4) error->all(FLERR,"Illegal compute hma command"); + if (igroup) error->all(FLERR,"Compute hma must use group all"); + if (strcmp(arg[3],"NULL") == 0) {error->all(FLERR,"fix ID specifying the set temperature of canonical simulation is required");} + else { + int n = strlen(arg[3]) + 1; + id_temp = new char[n]; + strcpy(id_temp,arg[3]); + } + + create_attribute = 1; + extscalar = 1; + timeflag = 1; + +// (from compute displace/atom) create a new fix STORE style +// our new fix's id (id_fix)= compute-ID + COMPUTE_STORE +// our new fix's group = same as compute group + + int n = strlen(id) + strlen("_COMPUTE_STORE") + 1; + id_fix = new char[n]; + strcpy(id_fix,id); + strcat(id_fix,"_COMPUTE_STORE"); + + char **newarg = new char*[6]; + newarg[0] = id_fix; + newarg[1] = group->names[igroup]; + newarg[2] = (char *) "STORE"; + newarg[3] = (char *) "peratom"; + newarg[4] = (char *) "1"; + newarg[5] = (char *) "3"; + modify->add_fix(6,newarg); + fix = (FixStore *) modify->fix[modify->nfix-1]; + + delete [] newarg; + + // calculate xu,yu,zu for fix store array + // skip if reset from restart file + + if (fix->restart_reset) fix->restart_reset = 0; + else { + double **xoriginal = fix->astore; + double **x = atom->x; + imageint *image = atom->image; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + domain->unmap(x[i],image[i],xoriginal[i]); + } + + vector_flag = 1; + extvector = -1; + comm_forward = 0; // 3 if 2nd derivative needed + + computeU = computeP = computeCv = -1; + returnAnharmonic = 0; + std::vector extvec; + for (int iarg=4; iarg narg) error->all(FLERR,"Illegal fix hma command"); + computeP = extvec.size(); + deltaPcap = force->numeric(FLERR, arg[iarg+1]); + extvec.push_back(0); + iarg++; + } + else if (!strcasecmp(arg[iarg], "cv")) { + computeCv = extvec.size(); + comm_forward = 3; + extvec.push_back(1); + } + else if (!strcasecmp(arg[iarg], "anharmonic")) { + returnAnharmonic = -1; + } + else { + error->all(FLERR,"Illegal fix hma command"); + } + } + + if (extvec.size() == 0) { + error->all(FLERR,"Illegal fix hma command"); + } + size_vector = extvec.size(); + memory->create(vector, size_vector, "hma::vector"); + extlist = new int[size_vector]; + for (int i=0; i-1 || computeCv>-1) { + peflag = 1; + } + if (computeP>-1) { + pressflag = 1; + } + + nmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +ComputeHMA::~ComputeHMA() +{ + // check nfix in case all fixes have already been deleted + if (modify->nfix) modify->delete_fix(id_fix); + + delete [] id_fix; + delete [] id_temp; + delete [] extlist; + memory->destroy(vector); + memory->destroy(deltaR); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHMA::init() { + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->compute = 1; + neighbor->requests[irequest]->occasional = 1; +} + +void ComputeHMA::init_list(int id, NeighList *ptr) { + list = ptr; +} + +void ComputeHMA::setup() +{ + int dummy=0; + int ifix = modify->find_fix(id_temp); + if (ifix < 0) error->all(FLERR,"Could not find compute hma temperature ID"); + double * temperat = (double *) modify->fix[ifix]->extract("t_target",dummy); + if (temperat==NULL) error->all(FLERR,"Could not find compute hma temperature ID"); + finaltemp = * temperat; + + + // set fix which stores original atom coords + + int ifix2 = modify->find_fix(id_fix); + if (ifix2 < 0) error->all(FLERR,"Could not find compute hma ID"); + fix = (FixStore *) modify->fix[ifix2]; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHMA::compute_vector() +{ + invoked_vector = update->ntimestep; + +// dx,dy,dz = displacement of atom from original position + // original unwrapped position is stored by fix + // for triclinic, need to unwrap current atom coord via h matrix + + // grow deltaR array if necessary + + if (comm_forward>0 && atom->nmax > nmax) { + memory->destroy(deltaR); + nmax = atom->nmax; + memory->create(deltaR,nmax,3,"hma:deltaR"); + } + + double **xoriginal = fix->astore; + double fdr = 0.0; + double **x = atom->x; + double **f = atom->f; + + imageint *image = atom->image; + int nlocal = atom->nlocal; + + double *h = domain->h; + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + double u = 0.0; + if (computeU>-1 || computeCv>-1) { + if (force->pair) u += force->pair->eng_vdwl + force->pair->eng_coul; + if (force->bond) u += force->bond->energy; + if (force->angle) u += force->angle->energy; + if (force->dihedral) u += force->dihedral->energy; + if (force->improper) u += force->improper->energy; + } + + int dimension = domain->dimension; + double p = 0, vol = 0; + if (computeP>-1) { + p = virial_compute(dimension); + vol = xprd * yprd; + if (dimension == 3) vol *= zprd; + p *= force->nktv2p / (dimension*vol); + if (returnAnharmonic == -1) { + pLat = p; + } + } + + if (domain->triclinic == 0) { + for (int i = 0; i < nlocal; i++) { + int xbox = (image[i] & IMGMASK) - IMGMAX; + int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; + int zbox = (image[i] >> IMG2BITS) - IMGMAX; + double dx = x[i][0] + xbox*xprd - xoriginal[i][0]; + double dy = x[i][1] + ybox*yprd - xoriginal[i][1]; + double dz = x[i][2] + zbox*zprd - xoriginal[i][2]; + if (comm_forward>0) { + deltaR[i][0] = dx; + deltaR[i][1] = dy; + deltaR[i][2] = dz; + } + fdr += dx*f[i][0] + dy*f[i][1] + dz*f[i][2]; + } + } + else { + for (int i = 0; i < nlocal; i++) { + int xbox = (image[i] & IMGMASK) - IMGMAX; + int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX; + int zbox = (image[i] >> IMG2BITS) - IMGMAX; + double dx = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - xoriginal[i][0]; + double dy = x[i][1] + h[1]*ybox + h[3]*zbox - xoriginal[i][1]; + double dz = x[i][2] + h[2]*zbox - xoriginal[i][2]; + if (comm_forward>0) { + deltaR[i][0] = dx; + deltaR[i][1] = dy; + deltaR[i][2] = dz; + } + fdr += ((dx*f[i][0])+(dy*f[i][1])+(dz*f[i][2])); + } + } + + double phiSum = 0.0; + if (computeCv>-1) { + comm->forward_comm_compute(this); + int *type = atom->type; + double** cutsq = force->pair->cutsq; + if (force->pair) { + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + double *special_coul = force->special_coul; + int newton_pair = force->newton_pair; + + if (update->firststep == update->ntimestep) neighbor->build_one(list,1); + else neighbor->build_one(list); + int inum = list->inum; + int *ilist = list->ilist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; + double fac = (newton_pair || i < nlocal) ? 1.0 : 0.5; + double* ix = x[i]; + int itype = type[i]; + int *jlist = firstneigh[i]; + int jnum = numneigh[i]; + double *idr = deltaR[i]; + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + if (!newton_pair && j>=nlocal) fac -= 0.5; + double factor_lj = special_lj[sbmask(j)]; + double factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + double* jx = x[j]; + double delr[3]; + delr[0] = ix[0] - jx[0]; + delr[1] = ix[1] - jx[1]; + delr[2] = ix[2] - jx[2]; + double rsq = delr[0]*delr[0] + delr[1]*delr[1] + delr[2]*delr[2]; + int jtype = type[j]; + if (rsq < cutsq[itype][jtype]) { + double* jdr = deltaR[j]; + double fforce, d2u[6]; + force->pair->single2(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u); + int m = 0; + for (int k=0; k<3; k++) { + double a = fac; + for (int l=k; l<3; l++) { + phiSum += a*(idr[k]*jdr[l]+jdr[k]*idr[l])*d2u[m]; + phiSum -= a*(idr[k]*idr[l]*d2u[m] + jdr[k]*jdr[l]*d2u[m]); + m++; + if (k==l) a *= 2; + } + } + } + } + } + } + } + +//adding PE for this processor + +//adding the energies of all processors + + double fdrTotal; + MPI_Allreduce(&fdr,&fdrTotal,1,MPI_DOUBLE,MPI_SUM,world); + double uTotal; + if (computeU>-1 || computeCv>-1) { + MPI_Allreduce(&u,&uTotal,1,MPI_DOUBLE,MPI_SUM,world); + if (returnAnharmonic == -1) { + uLat = uTotal; + } + if (computeU>-1) { + if (returnAnharmonic) { + vector[computeU] = uTotal - uLat + 0.5*fdrTotal; + } + else { + vector[computeU] = uTotal + 0.5*fdrTotal + 0.5*dimension*(atom->natoms - 1)*force->boltz*finaltemp; + } + } + } + + if (computeP>-1) { + double fv = ((deltaPcap)-(force->boltz*finaltemp*force->nktv2p*atom->natoms/vol))/(force->boltz*finaltemp*dimension*(atom->natoms - 1)); + if (returnAnharmonic) { + vector[computeP] = p - pLat + (fv*fdrTotal); + } + else { + vector[computeP] = p + (fv*fdrTotal) + deltaPcap; + } + } + + if (computeCv>-1) { + if (computeU==-1) MPI_Allreduce(&u,&uTotal,1,MPI_DOUBLE,MPI_SUM,world); + double buTot; + if (returnAnharmonic) { + buTot = (uTotal - uLat + 0.5*fdrTotal)/finaltemp; + } + else { + buTot = (uTotal + 0.5*fdrTotal)/finaltemp + 0.5*dimension*(atom->natoms - 1)*force->boltz; + } + double one = -0.25*(fdr + phiSum)/finaltemp; + double Cv; + MPI_Allreduce(&one,&Cv,1,MPI_DOUBLE,MPI_SUM,world); + vector[computeCv] = Cv + buTot*buTot; + if (!returnAnharmonic) { + vector[computeCv] += 0.5*dimension*(atom->natoms-1); + } + } + if (returnAnharmonic == -1) { + returnAnharmonic = 1; + } +} + +double ComputeHMA::virial_compute(int n) { + double v = 0; + + // sum contributions to virial from forces and fixes + + if (force->pair) v += sumVirial(n, force->pair->virial); + if (force->bond) v += sumVirial(n, force->bond->virial); + if (force->angle) v += sumVirial(n, force->angle->virial); + if (force->dihedral) v += sumVirial(n, force->dihedral->virial); + if (force->improper) v += sumVirial(n, force->improper->virial); + for (int i = 0; i < modify->nfix; i++) + if (modify->fix[i]->thermo_virial) v += sumVirial(n, modify->fix[i]->virial); + + // sum virial across procs + + double virial; + MPI_Allreduce(&v,&virial,1,MPI_DOUBLE,MPI_SUM,world); + + // KSpace virial contribution is already summed across procs + + if (force->kspace) + for (int i = 0; i < n; i++) virial += force->kspace->virial[i]; + return virial; +} + +/* ---------------------------------------------------------------------- */ + +int ComputeHMA::pack_forward_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + double **xoriginal = fix->astore; + imageint *image = atom->image; + double **x = atom->x; + double *h = domain->h; + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + int m = 0; + for (int ii = 0; ii < n; ii++) { + int i = list[ii]; + buf[m++] = deltaR[i][0]; + buf[m++] = deltaR[i][1]; + buf[m++] = deltaR[i][2]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeHMA::unpack_forward_comm(int n, int first, double *buf) +{ + double **xoriginal = fix->astore; + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + deltaR[i][0] = buf[m++]; + deltaR[i][1] = buf[m++]; + deltaR[i][2] = buf[m++]; + } +} + + +/* ---------------------------------------------------------------------- + initialize one atom's storage values, called when atom is created +------------------------------------------------------------------------- */ + +void ComputeHMA::set_arrays(int i) +{ + double **xoriginal = fix->astore; + double **x = atom->x; + xoriginal[i][0] = x[i][0]; + xoriginal[i][1] = x[i][1]; + xoriginal[i][2] = x[i][2]; +} diff --git a/src/compute_hma.h b/src/compute_hma.h new file mode 100644 index 0000000000..f40103c3c4 --- /dev/null +++ b/src/compute_hma.h @@ -0,0 +1,66 @@ +/* -*- 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(HMA,ComputeHMA) + +#else + +#ifndef LMP_COMPUTE_HMA_H +#define LMP_COMPUTE_HMA_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeHMA : public Compute { + public: + ComputeHMA(class LAMMPS *, int, char **); + ~ComputeHMA(); + void setup(); + void init(); + void init_list(int, class NeighList *); + void compute_vector(); + void set_arrays(int); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + + private: + int nmax; + int atomsingroup; + char *id_fix; + char *id_temp; + double finaltemp; + class FixStore *fix; + double boltz, nktv2p, inv_volume; + double deltaPcap; + double virial_compute(int); + static double sumVirial(int n, double* v) { + double x = 0; + for (int i=0; i Date: Fri, 9 Nov 2018 21:28:41 -0500 Subject: [PATCH 003/487] Cleanup, add memory_usage method --- src/compute_hma.cpp | 23 +++++++++++++---------- src/compute_hma.h | 1 + 2 files changed, 14 insertions(+), 10 deletions(-) diff --git a/src/compute_hma.cpp b/src/compute_hma.cpp index ac976080ce..c0a7901640 100644 --- a/src/compute_hma.cpp +++ b/src/compute_hma.cpp @@ -59,9 +59,9 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : extscalar = 1; timeflag = 1; -// (from compute displace/atom) create a new fix STORE style -// our new fix's id (id_fix)= compute-ID + COMPUTE_STORE -// our new fix's group = same as compute group + // (from compute displace/atom) create a new fix STORE style + // our new fix's id (id_fix)= compute-ID + COMPUTE_STORE + // our new fix's group = same as compute group int n = strlen(id) + strlen("_COMPUTE_STORE") + 1; id_fix = new char[n]; @@ -169,7 +169,8 @@ void ComputeHMA::init() { neighbor->requests[irequest]->occasional = 1; } -void ComputeHMA::init_list(int id, NeighList *ptr) { +void ComputeHMA::init_list(int id, NeighList *ptr) +{ list = ptr; } @@ -196,12 +197,7 @@ void ComputeHMA::compute_vector() { invoked_vector = update->ntimestep; -// dx,dy,dz = displacement of atom from original position - // original unwrapped position is stored by fix - // for triclinic, need to unwrap current atom coord via h matrix - // grow deltaR array if necessary - if (comm_forward>0 && atom->nmax > nmax) { memory->destroy(deltaR); nmax = atom->nmax; @@ -391,7 +387,8 @@ void ComputeHMA::compute_vector() } } -double ComputeHMA::virial_compute(int n) { +double ComputeHMA::virial_compute(int n) +{ double v = 0; // sum contributions to virial from forces and fixes @@ -468,3 +465,9 @@ void ComputeHMA::set_arrays(int i) xoriginal[i][1] = x[i][1]; xoriginal[i][2] = x[i][2]; } + +double ComputeHMA::memory_usage() +{ + double bytes = nmax * 3 * sizeof(double); + return bytes; +} diff --git a/src/compute_hma.h b/src/compute_hma.h index f40103c3c4..44906b53a1 100644 --- a/src/compute_hma.h +++ b/src/compute_hma.h @@ -35,6 +35,7 @@ class ComputeHMA : public Compute { void set_arrays(int); int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); + double memory_usage(); private: int nmax; -- GitLab From 101948ce1e2c0084b1b4e9774446e9e751a98132 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Thu, 21 Feb 2019 01:49:04 +0100 Subject: [PATCH 004/487] Added a Morse potential option to 'fix wall/region' --- src/fix_wall_region.cpp | 34 ++++++++++++++++++++++++++++++---- src/fix_wall_region.h | 2 ++ 2 files changed, 32 insertions(+), 4 deletions(-) diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index ff147d7446..2b16ec3bf4 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -31,7 +31,7 @@ using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; -enum{LJ93,LJ126,LJ1043,COLLOID,HARMONIC}; +enum{LJ93,LJ126,LJ1043,MORSE,COLLOID,HARMONIC}; /* ---------------------------------------------------------------------- */ @@ -39,7 +39,7 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), idregion(NULL) { - if (narg != 8) error->all(FLERR,"Illegal fix wall/region command"); + if (narg < 8) error->all(FLERR,"Illegal fix wall/region command"); scalar_flag = 1; vector_flag = 1; @@ -63,6 +63,7 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[4],"lj93") == 0) style = LJ93; else if (strcmp(arg[4],"lj126") == 0) style = LJ126; else if (strcmp(arg[4],"lj1043") == 0) style = LJ1043; + else if (strcmp(arg[4],"morse") == 0) style = MORSE; else if (strcmp(arg[4],"colloid") == 0) style = COLLOID; else if (strcmp(arg[4],"harmonic") == 0) style = HARMONIC; else error->all(FLERR,"Illegal fix wall/region command"); @@ -73,6 +74,14 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) : sigma = force->numeric(FLERR,arg[6]); cutoff = force->numeric(FLERR,arg[7]); + if (style == MORSE) { + if (narg != 9) + error->all(FLERR,"Illegal fix wall/region command"); + else + alpha = force->numeric(FLERR,arg[8]); + } else if (narg != 8) + error->all(FLERR,"Illegal fix wall/region command"); + if (cutoff <= 0.0) error->all(FLERR,"Fix wall/region cutoff <= 0.0"); eflag = 0; @@ -157,12 +166,15 @@ void FixWallRegion::init() coeff5 = coeff1 * 10.0; coeff6 = coeff2 * 4.0; coeff7 = coeff3 * 3.0; - double rinv = 1.0/cutoff; double r2inv = rinv*rinv; double r4inv = r2inv*r2inv; offset = coeff1*r4inv*r4inv*r2inv - coeff2*r4inv - coeff3*pow(cutoff+coeff4,-3.0); + } else if (style == MORSE) { + coeff1 = 2 * epsilon * alpha; + double alpha_dr = -alpha * (cutoff - sigma); + offset = epsilon * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr)); } else if (style == COLLOID) { coeff1 = -4.0/315.0 * epsilon * pow(sigma,6.0); coeff2 = -2.0/3.0 * epsilon; @@ -253,6 +265,7 @@ void FixWallRegion::post_force(int vflag) if (style == LJ93) lj93(region->contact[m].r); else if (style == LJ126) lj126(region->contact[m].r); else if (style == LJ1043) lj1043(region->contact[m].r); + else if (style == MORSE) morse(region->contact[m].r); else if (style == COLLOID) colloid(region->contact[m].r,radius[i]); else harmonic(region->contact[m].r); @@ -287,7 +300,7 @@ void FixWallRegion::post_force(int vflag) /* ---------------------------------------------------------------------- */ -void FixWallRegion::post_force_respa(int vflag, int ilevel, int /*iloop*/) +void FixWallRegion::post_force_respa(int vflag, int ilevel, int iloop) { if (ilevel == ilevel_respa) post_force(vflag); } @@ -375,6 +388,19 @@ void FixWallRegion::lj1043(double r) coeff3*pow(r+coeff4,-3.0) - offset; } +/* ---------------------------------------------------------------------- + Morse interaction for particle with wall + compute eng and fwall = magnitude of wall force +------------------------------------------------------------------------- */ + +void FixWallRegion::morse(double r) +{ + double dr = r - sigma; + double dexp = exp(-alpha * dr); + fwall = coeff1 * (dexp*dexp - dexp) / r; + eng = epsilon * (dexp*dexp - 2.0*dexp) - offset; +} + /* ---------------------------------------------------------------------- colloid interaction for finite-size particle of rad with wall compute eng and fwall = magnitude of wall force diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h index e3688c99ee..663a12b257 100644 --- a/src/fix_wall_region.h +++ b/src/fix_wall_region.h @@ -41,6 +41,7 @@ class FixWallRegion : public Fix { private: int style,iregion; double epsilon,sigma,cutoff; + double alpha; int eflag; double ewall[4],ewall_all[4]; int ilevel_respa; @@ -53,6 +54,7 @@ class FixWallRegion : public Fix { void lj93(double); void lj126(double); void lj1043(double); + void morse(double); void colloid(double, double); void harmonic(double); }; -- GitLab From 4ea7d733e8eab688c29948d45e61536f367b4ee2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Thu, 21 Feb 2019 02:17:19 +0100 Subject: [PATCH 005/487] Initial commit... --- src/USER-MISC/pair_cosine_squared.cpp | 473 ++++++++++++++++++++++++++ src/USER-MISC/pair_cosine_squared.h | 95 ++++++ 2 files changed, 568 insertions(+) create mode 100644 src/USER-MISC/pair_cosine_squared.cpp create mode 100644 src/USER-MISC/pair_cosine_squared.h diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp new file mode 100644 index 0000000000..db3d8a6aa7 --- /dev/null +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -0,0 +1,473 @@ +/* ---------------------------------------------------------------------- + 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: Eugen Rozic (University College London) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_cosine_squared.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "integrate.h" +#include "respa.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairCosineSquared::PairCosineSquared(LAMMPS *lmp) : Pair(lmp) +{ + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairCosineSquared::~PairCosineSquared() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(w); + memory->destroy(cut); + memory->destroy(wcaflag); + + memory->destroy(lj12_e); + memory->destroy(lj6_e); + memory->destroy(lj12_f); + memory->destroy(lj6_f); + } +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairCosineSquared::allocate() +{ + allocated = 1; + int n = atom->ntypes; + memory->create(setflag, n+1, n+1, "pair:setflag"); + memory->create(cutsq, n+1, n+1, "pair:cutsq"); + + memory->create(cut, n+1, n+1, "pair:cut"); + memory->create(epsilon, n+1, n+1, "pair:epsilon"); + memory->create(sigma, n+1, n+1, "pair:sigma"); + memory->create(w, n+1, n+1, "pair:w"); + memory->create(wcaflag, n+1, n+1, "pair:wcaflag"); + + memory->create(lj12_e, n+1, n+1, "pair:lj12_e"); + memory->create(lj6_e, n+1, n+1, "pair:lj6_e"); + memory->create(lj12_f, n+1, n+1, "pair:lj12_f"); + memory->create(lj6_f, n+1, n+1, "pair:lj6_f"); + + for (int i = 1; i <= n; i++) { + for (int j = i; j <= n; j++) { + setflag[i][j] = 0; + wcaflag[i][j] = 0; + } + } +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairCosineSquared::settings(int narg, char **arg) +{ + if (narg != 1) { + error->all(FLERR, "Illegal pair_style command (wrong number of params)"); + } + + cut_global = force->numeric(FLERR, arg[0]); + + // 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 PairCosineSquared::coeff(int narg, char **arg) +{ + if (narg < 4 || narg > 6) + error->all(FLERR, "Incorrect args for pair coefficients (too few or too many)"); + + 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 epsilon_one = force->numeric(FLERR, arg[2]); + double sigma_one = force->numeric(FLERR, arg[3]); + + double cut_one = cut_global; + double wca_one = 0; + if (narg == 6) { + cut_one = force->numeric(FLERR, arg[4]); + if (strcmp(arg[5], "wca") == 0) { + wca_one = 1; + } else { + error->all(FLERR, "Incorrect args for pair coefficients (unknown option)"); + } + } else if (narg == 5) { + if (strcmp(arg[4], "wca") == 0) { + wca_one = 1; + } else { + cut_one = force->numeric(FLERR, arg[4]); + } + } + + if (cut_one <= sigma_one) + error->all(FLERR, "Incorrect args for pair coefficients (cutoff <= sigma)"); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + cut[i][j] = cut_one; + wcaflag[i][j] = wca_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) + error->all(FLERR, "Incorrect args for pair coefficients (none set)"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style (unneccesary) +------------------------------------------------------------------------- */ + +/* +void PairCosineSquared::init_style() +{ + neighbor->request(this,instance_me); +} +*/ + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairCosineSquared::init_one(int i, int j) +{ + if (setflag[i][j] == 0) + error->all(FLERR, "Mixing not supported in pair_style cosine/squared"); + + epsilon[j][i] = epsilon[i][j]; + sigma[j][i] = sigma[i][j]; + cut[j][i] = cut[i][j]; + wcaflag[j][i] = wcaflag[i][j]; + + w[j][i] = w[i][j] = cut[i][j] - sigma[i][j]; + + if (wcaflag[i][j]) { + lj12_e[j][i] = lj12_e[i][j] = epsilon[i][j] * pow(sigma[i][j], 12.0); + lj6_e[j][i] = lj6_e[i][j] = 2.0 * epsilon[i][j] * pow(sigma[i][j], 6.0); + lj12_f[j][i] = lj12_f[i][j] = 12.0 * epsilon[i][j] * pow(sigma[i][j], 12.0); + lj6_f[j][i] = lj6_f[i][j] = 12.0 * epsilon[i][j] * pow(sigma[i][j], 6.0); + } + + // Note: cutsq is set in pair.cpp + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + this is here to throw errors & warnings for given options +------------------------------------------------------------------------- */ + +void PairCosineSquared::modify_params(int narg, char **arg) +{ + Pair::modify_params(narg, arg); + + int iarg = 0; + while (iarg < narg) { + if (strcmp(arg[iarg], "mix") == 0) { + error->all(FLERR, "pair_modify mix not supported for pair_style cosine/squared"); + } else if (strcmp(arg[iarg], "shift") == 0) { + error->warning(FLERR, "pair_modify shift is meaningless for pair_style cosine/squared"); + offset_flag = 0; + } else if (strcmp(arg[iarg], "tail") == 0) { + error->warning(FLERR, "pair_modify tail is meaningless for pair_style cosine/squared"); + tail_flag = 0; + } + iarg++; + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairCosineSquared::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(&epsilon[i][j], sizeof(double), 1, fp); + fwrite(&sigma[i][j], sizeof(double), 1, fp); + fwrite(&cut[i][j], sizeof(double), 1, fp); + fwrite(&wcaflag[i][j], sizeof(int), 1, fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairCosineSquared::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(&epsilon[i][j], sizeof(double), 1, fp); + fread(&sigma[i][j], sizeof(double), 1, fp); + fread(&cut[i][j], sizeof(double), 1, fp); + fread(&wcaflag[i][j], sizeof(int), 1, fp); + } + MPI_Bcast(&epsilon[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&wcaflag[i][j], 1, MPI_INT, 0, world); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairCosineSquared::write_restart_settings(FILE *fp) +{ + fwrite(&cut_global, sizeof(double), 1, fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairCosineSquared::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&cut_global, sizeof(double), 1, fp); + } + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairCosineSquared::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp, "%d %g %g %g %d\n", i, epsilon[i][i], sigma[i][i], + cut[i][i], wcaflag[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairCosineSquared::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 %d\n", i, j, epsilon[i][j], sigma[i][j], + cut[i][j], wcaflag[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +void PairCosineSquared::compute(int eflag, int vflag) +{ + int i, j, ii, jj, inum, jnum, itype, jtype; + int *ilist, *jlist, *numneigh, **firstneigh; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair; + double r, rsq, r2inv, r6inv; + double factor_lj, force_lj, force_cos, cosone; + + 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_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]) { + + /* + This is exactly what the "single" method does, in fact it could be called + here instead of repeating the code but here energy calculation is optional + so a little bit of calculation is possibly saved + */ + + r = sqrt(rsq); + + if (r <= sigma[itype][jtype]) { + if (wcaflag[itype][jtype]) { + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + force_lj = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype]); + fpair = factor_lj*force_lj*r2inv; + if (eflag) { + evdwl = factor_lj*r6inv * + (lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); + } + } else { + fpair = 0.0; + if (eflag) { + evdwl = -factor_lj*epsilon[itype][jtype]; + } + } + } else { + force_cos = -(MY_PI*epsilon[itype][jtype] / (2.0*w[itype][jtype])) * + sin(MY_PI*(r-sigma[itype][jtype]) / w[itype][jtype]); + fpair = factor_lj*force_cos / r; + if (eflag) { + cosone = cos(MY_PI*(r-sigma[itype][jtype]) / (2.0*w[itype][jtype])); + evdwl = -factor_lj*epsilon[itype][jtype]*cosone*cosone; + } + } + + 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 (evflag) + ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); + } + } + } + + if (vflag_fdotr) + virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + This is used be pair_write; + it is called only if rsq < cutsq[itype][jtype], no need to check that +------------------------------------------------------------------------- */ + +double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double r, r2inv, r6inv, cosone, force, energy; + + r = sqrt(rsq); + + if (r <= sigma[itype][jtype]) { + if (wcaflag[itype][jtype]) { + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + force = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype])*r2inv; + energy = r6inv*(lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); + } else { + force = 0.0; + energy = -epsilon[itype][jtype]; + } + } else { + cosone = cos(MY_PI*(r-sigma[itype][jtype]) / (2.0*w[itype][jtype])); + force = -(MY_PI*epsilon[itype][jtype] / (2.0*w[itype][jtype])) * + sin(MY_PI*(r-sigma[itype][jtype]) / w[itype][jtype]) / r; + energy = -epsilon[itype][jtype]*cosone*cosone; + } + fforce = factor_lj*force; + return factor_lj*energy; +} + diff --git a/src/USER-MISC/pair_cosine_squared.h b/src/USER-MISC/pair_cosine_squared.h new file mode 100644 index 0000000000..8c294e0d36 --- /dev/null +++ b/src/USER-MISC/pair_cosine_squared.h @@ -0,0 +1,95 @@ +/* -*- 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: Eugen Rozic (University College London) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(cosine/squared, PairCosineSquared) + +#else + +#ifndef LMP_PAIR_LJ_COS_SQ_H +#define LMP_PAIR_LJ_COS_SQ_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairCosineSquared : public Pair { + public: + PairCosineSquared(class LAMMPS *); + virtual ~PairCosineSquared(); + void settings(int, char **); + void coeff(int, char **); + // void init_style(); + double init_one(int, int); + void modify_params(int, char **); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + virtual void compute(int, int); + double single(int, int, int, int, double, double, double, double &); + // void *extract(const char *, int &); + +/* RESPA stuff not implemented... + void compute_inner(); + void compute_middle(); + void compute_outer(int, int); +*/ + + protected: + double cut_global; + double **epsilon, **sigma, **w, **cut; + int **wcaflag; + double **lj12_e, **lj6_e, **lj12_f, **lj6_f; + + virtual void allocate(); +}; + +} // namespace LAMMPS_NS + +#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: Mixing not supported in pair_style cosine/squared + +Self-explanatory. All coefficients need to be specified explicitly. + +E: pair_modify mix not supported for pair_style cosine/squared + +Same as above, only when calling "pair_modify" command + +W: pair_modify shift/tail is meaningless for pair_style cosine/squared + +This style by definition gets to zero at cutoff distance, so there is nothing +to shift and there is no tail contribution + +*/ + -- GitLab From 14353c5ea52ff3780873ad93821838dcae46f387 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Sun, 3 Mar 2019 01:52:43 +0100 Subject: [PATCH 006/487] Added WCA-only option (sigma == cutoff case with wca) --- src/USER-MISC/pair_cosine_squared.cpp | 25 ++++++++++++++++++++----- 1 file changed, 20 insertions(+), 5 deletions(-) diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index db3d8a6aa7..0229af7a08 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -153,8 +153,15 @@ void PairCosineSquared::coeff(int narg, char **arg) } } - if (cut_one <= sigma_one) - error->all(FLERR, "Incorrect args for pair coefficients (cutoff <= sigma)"); + if (cut_one < sigma_one) { + error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff < sigma)"); + } else if (cut_one == sigma_one) { + if (wca_one == 0) { + error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)") + } else { + error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)") + } + } int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -224,10 +231,10 @@ void PairCosineSquared::modify_params(int narg, char **arg) if (strcmp(arg[iarg], "mix") == 0) { error->all(FLERR, "pair_modify mix not supported for pair_style cosine/squared"); } else if (strcmp(arg[iarg], "shift") == 0) { - error->warning(FLERR, "pair_modify shift is meaningless for pair_style cosine/squared"); + error->warning(FLERR, "pair_modify shift has no effect on pair_style cosine/squared"); offset_flag = 0; } else if (strcmp(arg[iarg], "tail") == 0) { - error->warning(FLERR, "pair_modify tail is meaningless for pair_style cosine/squared"); + error->warning(FLERR, "pair_modify tail has no effect on pair_style cosine/squared"); tail_flag = 0; } iarg++; @@ -399,8 +406,12 @@ void PairCosineSquared::compute(int eflag, int vflag) force_lj = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype]); fpair = factor_lj*force_lj*r2inv; if (eflag) { - evdwl = factor_lj*r6inv * + evdwl = factor_lj*r6inv* (lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); + if (sigma[itype][jtype] == cut[itype][jtype]) { + // this is the WCA-only case (it requires this shift by definition) + evdwl += factor_lj*epsilon[itype][jtype] + } } } else { fpair = 0.0; @@ -457,6 +468,10 @@ double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq, r6inv = r2inv*r2inv*r2inv; force = r6inv*(lj12_f[itype][jtype]*r6inv - lj6_f[itype][jtype])*r2inv; energy = r6inv*(lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); + if (sigma[itype][jtype] == cut[itype][jtype]) { + // this is the WCA-only case (it requires this shift by definition) + energy += epsilon[itype][jtype] + } } else { force = 0.0; energy = -epsilon[itype][jtype]; -- GitLab From 05f739a5a007d3da97cf7b89b6ec83df3890b7fc Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Sun, 3 Mar 2019 01:55:02 +0100 Subject: [PATCH 007/487] Bugfix for WCA-only option (trivial) --- src/USER-MISC/pair_cosine_squared.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index 0229af7a08..67cefd894b 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -157,9 +157,9 @@ void PairCosineSquared::coeff(int narg, char **arg) error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff < sigma)"); } else if (cut_one == sigma_one) { if (wca_one == 0) { - error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)") + error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)"); } else { - error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)") + error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)"); } } @@ -410,7 +410,7 @@ void PairCosineSquared::compute(int eflag, int vflag) (lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); if (sigma[itype][jtype] == cut[itype][jtype]) { // this is the WCA-only case (it requires this shift by definition) - evdwl += factor_lj*epsilon[itype][jtype] + evdwl += factor_lj*epsilon[itype][jtype]; } } } else { @@ -470,7 +470,7 @@ double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq, energy = r6inv*(lj12_e[itype][jtype]*r6inv - lj6_e[itype][jtype]); if (sigma[itype][jtype] == cut[itype][jtype]) { // this is the WCA-only case (it requires this shift by definition) - energy += epsilon[itype][jtype] + energy += epsilon[itype][jtype]; } } else { force = 0.0; -- GitLab From bbec50bef1795ae2737afb9b1cea75cf1bbdb355 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 29 Mar 2019 15:06:49 -0400 Subject: [PATCH 008/487] Add HMA examples --- examples/USER/hma/README | 22 + examples/USER/hma/hma.in | 36 + examples/USER/hma/log.6Nov18.hma.g++.1 | 10159 +++++++++++++++++++++++ examples/USER/hma/log.6Nov18.hma.g++.4 | 10159 +++++++++++++++++++++++ 4 files changed, 20376 insertions(+) create mode 100644 examples/USER/hma/README create mode 100644 examples/USER/hma/hma.in create mode 100644 examples/USER/hma/log.6Nov18.hma.g++.1 create mode 100644 examples/USER/hma/log.6Nov18.hma.g++.4 diff --git a/examples/USER/hma/README b/examples/USER/hma/README new file mode 100644 index 0000000000..5af6ec15fa --- /dev/null +++ b/examples/USER/hma/README @@ -0,0 +1,22 @@ +The example input script sets up a simple FCC crystal using the Lennard-Jones +potential. The script sets up the HMA compute to calculate the energy, pressure +and heat capacity. The output columns are: + +1: timestep +2: measured temperature +3: potential energy +4: HMA potential energy +5: pressure +6: HMA pressure +7: HMA heat capacity contribution + +Averages of the potential energy (#3 and #4) agree although #4 (HMA) is more precise. + +Averages of the pressure (#5 and #6) agree once the ideal gas +contribution is included; #6 (HMA) is more precise. + +The heat capacity can be computed from colume #3 (convential) as +Cv = Var(#3)/(k T^2) + +With HMA, the heat capacity can be computed from column #4 and #7 as +Cv = #7 + Var(#4)/(k T^2) diff --git a/examples/USER/hma/hma.in b/examples/USER/hma/hma.in new file mode 100644 index 0000000000..50c6dd96fb --- /dev/null +++ b/examples/USER/hma/hma.in @@ -0,0 +1,36 @@ +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +create_atoms 1 region box +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all HMA settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +thermo 20 +run 200000 diff --git a/examples/USER/hma/log.6Nov18.hma.g++.1 b/examples/USER/hma/log.6Nov18.hma.g++.1 new file mode 100644 index 0000000000..fba304d783 --- /dev/null +++ b/examples/USER/hma/log.6Nov18.hma.g++.1 @@ -0,0 +1,10159 @@ +LAMMPS (31 Aug 2018) +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496) + 1 by 1 by 1 MPI processor grid +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +create_atoms 1 region box +Created 256 atoms + Time spent = 0.000558853 secs +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all HMA settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/smooth/linear, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute HMA, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.425 | 3.425 | 3.425 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.999999999999984e-02 -7.321210550029651e+00 -5.827069925029651e+00 -3.541123363606526e+00 6.038463322657933e+00 8.693908581888376e+03 + 500 2.386148283497847e-01 -7.031289207724356e+00 -5.841955950103862e+00 -1.905706169928171e+00 5.923629444055504e+00 8.738341241696249e+03 + 1000 1.033640532939756e+00 -5.899129588008281e+00 -5.989693420271868e+00 4.270084606318116e+00 4.750053066752854e+00 9.185409687897396e+03 + 1500 9.066678783388608e-01 -6.084949363864708e+00 -6.008077972326689e+00 3.223989663631114e+00 4.665397089651815e+00 9.241882696308397e+03 + 2000 8.653666754537616e-01 -6.040261189331211e+00 -6.030563879284796e+00 3.468617809376976e+00 4.524301264317375e+00 9.311127705836057e+03 + 2500 1.037531298248839e+00 -6.132639377068311e+00 -5.988640354751864e+00 2.977362159634933e+00 4.804226829552658e+00 9.182209655823657e+03 + 3000 1.021622746681649e+00 -5.898542445856487e+00 -6.009151612939077e+00 4.221727087636999e+00 4.586592133535478e+00 9.245164803297535e+03 + 3500 1.106519160715706e+00 -5.970546432235779e+00 -6.015249245376119e+00 3.866123627527625e+00 4.609433156737818e+00 9.263945750662717e+03 + 4000 9.930240066865930e-01 -5.912152557873307e+00 -6.025083715886064e+00 4.138611283233161e+00 4.490143097883684e+00 9.294225198089340e+03 + 4500 9.646555658575586e-01 -6.015677130022131e+00 -6.036721545560821e+00 3.568689708725919e+00 4.447849418089985e+00 9.330138922961722e+03 + 5000 9.434923165946090e-01 -6.027456548570741e+00 -6.014550053270733e+00 3.565441638398635e+00 4.639552731684967e+00 9.261770624752438e+03 + 5500 1.026864240931640e+00 -6.061505823962392e+00 -6.019404988381412e+00 3.401241932620071e+00 4.642991445609312e+00 9.276731237911577e+03 + 6000 9.983312526598234e-01 -5.946349587454857e+00 -5.983050555300542e+00 3.979901469071073e+00 4.769158832244731e+00 9.165087115091061e+03 + 6500 1.006036143286260e+00 -5.945850544079388e+00 -6.071303751273131e+00 3.946077295974201e+00 4.225705566446658e+00 9.437216768355414e+03 + 7000 9.981593359539495e-01 -5.990330698910480e+00 -6.037063892399898e+00 3.663774642188439e+00 4.395425413233882e+00 9.331181435130977e+03 + 7500 9.507280203289744e-01 -5.984730396336532e+00 -5.991644972746507e+00 3.755491186444424e+00 4.715786618671108e+00 9.191404619772287e+03 + 8000 9.048837157594684e-01 -6.079029085917312e+00 -5.964267902838972e+00 3.230203589004437e+00 4.889180061475951e+00 9.107693071292861e+03 + 8500 9.883413333994134e-01 -6.002876846326834e+00 -6.011751334719937e+00 3.642240804100097e+00 4.591282118424260e+00 9.253163154010274e+03 + 9000 1.056758147654552e+00 -6.036760797857792e+00 -6.002535828890329e+00 3.520846457975964e+00 4.717371526083967e+00 9.224856128595033e+03 + 9500 1.035347515567710e+00 -5.969647617813958e+00 -5.990309632036265e+00 3.813299824718261e+00 4.694655341617407e+00 9.187302608800977e+03 + 10000 1.023738343179159e+00 -5.877099589117778e+00 -6.048562900734738e+00 4.344908960531808e+00 4.360340091365503e+00 9.366720846528935e+03 + 10500 1.069815794809561e+00 -5.913367214053245e+00 -6.010777075880958e+00 4.147089675758311e+00 4.587747175016184e+00 9.250158711907829e+03 + 11000 9.776294387160251e-01 -5.925772082085378e+00 -5.989277934483906e+00 4.082344757077178e+00 4.717684325105934e+00 9.184160813848264e+03 + 11500 9.499730095716009e-01 -5.976861040295939e+00 -6.004120411932708e+00 3.808317456317362e+00 4.651789926004906e+00 9.229684845202884e+03 + 12000 9.782073857977380e-01 -6.066220802750934e+00 -6.031270148041170e+00 3.304122260466307e+00 4.504814328406108e+00 9.313293791801259e+03 + 12500 9.552683271823048e-01 -6.108551273751968e+00 -5.979666568626595e+00 3.136478232915417e+00 4.876554154588973e+00 9.154740057331765e+03 + 13000 8.742841944497640e-01 -6.013421944223564e+00 -6.021450865532995e+00 3.577734470946406e+00 4.531631162316097e+00 9.283015239817061e+03 + 13500 1.004344955842980e+00 -5.899309998559693e+00 -6.011273141389537e+00 4.232629792927130e+00 4.589720100557810e+00 9.251678010621874e+03 + 14000 9.987696680587935e-01 -5.929715246484374e+00 -6.008152969607664e+00 4.103967501967555e+00 4.653565957595201e+00 9.242036851405348e+03 + 14500 1.006604156366316e+00 -6.153189106822779e+00 -5.973434451881044e+00 2.841124235115949e+00 4.873303280734345e+00 9.135699098879228e+03 + 15000 9.051321416654020e-01 -6.031733280212374e+00 -5.972657495662279e+00 3.559001586802186e+00 4.898223883636946e+00 9.133297115127007e+03 + 15500 9.682672962081463e-01 -6.067136130017134e+00 -5.966412476549884e+00 3.354912150470541e+00 4.933282955614485e+00 9.114211079881910e+03 + 16000 1.015665897061745e+00 -6.059784334366720e+00 -5.980063616786515e+00 3.369338836061829e+00 4.827107533148539e+00 9.155963314807441e+03 + 16500 1.006968180883997e+00 -5.995526549328130e+00 -5.964005551783969e+00 3.802449041277696e+00 4.983447487034876e+00 9.106875404577086e+03 + 17000 1.042050305358167e+00 -5.919486263379956e+00 -6.013086895161285e+00 4.122119914992582e+00 4.584650602653237e+00 9.257241816102296e+03 + 17500 1.013492134662422e+00 -5.898786232899295e+00 -5.988108507110901e+00 4.246935217818169e+00 4.734032896717861e+00 9.180541556032720e+03 + 18000 1.045293495070465e+00 -6.013155802624135e+00 -6.000945960251793e+00 3.631220305239846e+00 4.701331109608827e+00 9.219959027336774e+03 + 18500 9.134705431704426e-01 -5.943263213107316e+00 -6.036334213909798e+00 4.028889501874485e+00 4.494461412575806e+00 9.328923769735196e+03 + 19000 1.007628738828841e+00 -6.062647924602851e+00 -5.961993496778848e+00 3.347669071096405e+00 4.925642371884200e+00 9.100752827583676e+03 + 19500 1.000237087620137e+00 -5.934759822585448e+00 -6.020766118588664e+00 4.035509558295610e+00 4.541648097213850e+00 9.280908870426259e+03 + 20000 9.615364955745067e-01 -5.859940462234714e+00 -5.981549364677676e+00 4.480555066266412e+00 4.782257929522093e+00 9.160435351560425e+03 +Loop time of 33.5763 on 1 procs for 20000 steps with 256 atoms + +Performance: 257324.049 tau/day, 595.658 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 | 30.404 | 30.404 | 30.404 | 0.0 | 90.55 +Neigh | 2.1959 | 2.1959 | 2.1959 | 0.0 | 6.54 +Comm | 0.50746 | 0.50746 | 0.50746 | 0.0 | 1.51 +Output | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.49 +Modify | 0.237 | 0.237 | 0.237 | 0.0 | 0.71 +Other | | 0.06721 | | | 0.20 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2116 ave 2116 max 2116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19135 ave 19135 max 19135 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19135 +Ave neighs/atom = 74.7461 +Neighbor list builds = 1946 +Dangerous builds = 1902 +thermo 20 +run 200000 +Per MPI rank memory allocation (min/avg/max) = 3.806 | 3.806 | 3.806 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.615364955745067e-01 -5.859940462234714e+00 -5.981549364677676e+00 4.480555066266412e+00 4.782257929522093e+00 9.160435351560425e+03 + 20 1.020600011999315e+00 -5.958432657247554e+00 -5.970407876039725e+00 3.888068459330918e+00 4.819304899867157e+00 9.126408714227488e+03 + 40 9.814651761832457e-01 -5.909251537070915e+00 -5.991660882363840e+00 4.211003703521785e+00 4.737796490044842e+00 9.191407419668969e+03 + 60 1.017977787037964e+00 -5.969196214125930e+00 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-5.981151237033027e+00 3.665707003744082e+00 4.881005328028778e+00 9.159263627748211e+03 + 199300 9.523798101299401e-01 -5.918232667453390e+00 -5.998723135883461e+00 4.163542274049221e+00 4.701353548464017e+00 9.213109595715912e+03 + 199320 1.047474480588589e+00 -6.056307448133158e+00 -5.990589763484913e+00 3.443288105590085e+00 4.820649220619144e+00 9.188171568825132e+03 + 199340 1.052063333482815e+00 -6.061954723129742e+00 -5.995274675364363e+00 3.360298110510838e+00 4.743185263483689e+00 9.202556647255178e+03 + 199360 9.899399315649036e-01 -5.969841175554527e+00 -6.031105574437271e+00 3.837881644118959e+00 4.486091985099155e+00 9.312795952955328e+03 + 199380 1.045345255275729e+00 -6.054903517585581e+00 -6.000275517756035e+00 3.428601172163945e+00 4.742283600840854e+00 9.217917022324442e+03 + 199400 9.780104923920887e-01 -5.958423420917970e+00 -6.016396141193878e+00 3.865736483935700e+00 4.532848152861964e+00 9.267458321744127e+03 + 199420 9.694306975833765e-01 -5.949393899958658e+00 -6.034676514495618e+00 3.942958172837187e+00 4.453252202724016e+00 9.323803532354184e+03 + 199440 1.011138230619257e+00 -6.015121038088004e+00 -6.009321354178946e+00 3.625230601241597e+00 4.658533283745596e+00 9.245682356743368e+03 + 199460 9.823835158722997e-01 -5.976377539506453e+00 -6.001894201937834e+00 3.798620426431028e+00 4.652099802059292e+00 9.222862453835854e+03 + 199480 1.074562355574544e+00 -6.118486926125487e+00 -5.995296473648373e+00 3.016297520865714e+00 4.723676162650218e+00 9.202624643333613e+03 + 199500 9.926831596967829e-01 -6.005199868966562e+00 -6.000357663445108e+00 3.700903545492443e+00 4.728708238925513e+00 9.218133858751144e+03 + 199520 9.528151168241586e-01 -5.959418705000071e+00 -5.963065830859622e+00 3.901076693474031e+00 4.880134332397586e+00 9.104004014073711e+03 + 199540 9.557829809703990e-01 -5.977637161975556e+00 -5.991671870257975e+00 3.799602485859072e+00 4.719013019037336e+00 9.191491214806965e+03 + 199560 9.838846370790553e-01 -6.036655642150919e+00 -6.003509719541851e+00 3.458439215320582e+00 4.648768232256796e+00 9.227830722879620e+03 + 199580 9.843932648042784e-01 -6.058662065699025e+00 -6.020554801397395e+00 3.374629497019970e+00 4.593447305720019e+00 9.280268165956993e+03 + 199600 1.065184573658751e+00 -6.206851690895959e+00 -5.968086425263754e+00 2.610633649932813e+00 4.981660753998377e+00 9.119370099006041e+03 + 199620 9.388817486791809e-01 -6.048259703771625e+00 -6.004812660448888e+00 3.444013103007198e+00 4.693492749174577e+00 9.231822964740768e+03 + 199640 9.473654082682319e-01 -6.087966531003856e+00 -5.979134478052076e+00 3.195402416940680e+00 4.820332906695564e+00 9.153129876030411e+03 + 199660 9.210577256459164e-01 -6.068236326393697e+00 -5.967782053655758e+00 3.335152873111248e+00 4.911976852420958e+00 9.118414230427796e+03 + 199680 9.497229600007705e-01 -6.121910609110069e+00 -5.971990252219380e+00 3.092920192420396e+00 4.953786081786985e+00 9.131271875339731e+03 + 199700 9.516524276659803e-01 -6.127906301058084e+00 -6.000100462469979e+00 2.979286429490728e+00 4.713167332553232e+00 9.217372102518229e+03 + 199720 9.443608833647245e-01 -6.114016019953694e+00 -6.000580190700743e+00 3.091035310234930e+00 4.742401395943221e+00 9.218828712551509e+03 + 199740 8.681959517945045e-01 -5.990991490549361e+00 -5.977120027277696e+00 3.797772807366312e+00 4.877424896074221e+00 9.146908120580996e+03 + 199760 9.625155118642070e-01 -6.110458936060956e+00 -5.978494259332300e+00 3.124357089378134e+00 4.882118684621803e+00 9.151154400341169e+03 + 199780 9.848261985222230e-01 -6.112095588872020e+00 -5.980370944143631e+00 3.096964062230267e+00 4.853347356583562e+00 9.156887038258950e+03 + 199800 9.658504385268453e-01 -6.044741959287682e+00 -5.983150214559801e+00 3.514935168261291e+00 4.868604497780478e+00 9.165405595380049e+03 + 199820 9.830751481829464e-01 -6.030277382849008e+00 -6.003547531492968e+00 3.595906231692601e+00 4.749393174610113e+00 9.227958060577354e+03 + 199840 1.019195363692946e+00 -6.047159382563301e+00 -6.018232273751166e+00 3.484691277977978e+00 4.650795213232877e+00 9.273127872675630e+03 + 199860 1.009814556481902e+00 -6.004451936660288e+00 -6.029796701673096e+00 3.664786858860082e+00 4.519253296066829e+00 9.308739911114350e+03 + 199880 1.004112823631311e+00 -5.975808665464897e+00 -5.994508893678078e+00 3.866906624242725e+00 4.759527019991680e+00 9.200211087352904e+03 + 199900 1.017006687798344e+00 -5.979166475348716e+00 -6.024287631510320e+00 3.884200204963863e+00 4.625107543807584e+00 9.291749564292193e+03 + 199920 1.029645300704506e+00 -5.988407957108219e+00 -6.015604824463416e+00 3.792038397567344e+00 4.635869776512177e+00 9.265017077501841e+03 + 199940 1.016090771897235e+00 -5.963111834339648e+00 -5.964819076856839e+00 3.924983490607407e+00 4.915180239878768e+00 9.109359800541135e+03 + 199960 1.089150523107765e+00 -6.068080542656683e+00 -5.972503306663688e+00 3.396420435709163e+00 4.945239715310409e+00 9.132824214410233e+03 + 199980 9.700833243472550e-01 -5.891585904890412e+00 -6.005450837672986e+00 4.354796401538968e+00 4.700966336960025e+00 9.233789429481529e+03 + 200000 1.036656071639917e+00 -5.992403506639822e+00 -5.993257960485003e+00 3.764547892583718e+00 4.759641486378383e+00 9.196316925648398e+03 +Loop time of 380.886 on 1 procs for 200000 steps with 256 atoms + +Performance: 226839.823 tau/day, 525.092 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 | 308.99 | 308.99 | 308.99 | 0.0 | 81.12 +Neigh | 22.559 | 22.559 | 22.559 | 0.0 | 5.92 +Comm | 5.1164 | 5.1164 | 5.1164 | 0.0 | 1.34 +Output | 41.166 | 41.166 | 41.166 | 0.0 | 10.81 +Modify | 2.379 | 2.379 | 2.379 | 0.0 | 0.62 +Other | | 0.6754 | | | 0.18 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2125 ave 2125 max 2125 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19131 ave 19131 max 19131 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19131 +Ave neighs/atom = 74.7305 +Neighbor list builds = 19989 +Dangerous builds = 19886 +Total wall time: 0:06:54 diff --git a/examples/USER/hma/log.6Nov18.hma.g++.4 b/examples/USER/hma/log.6Nov18.hma.g++.4 new file mode 100644 index 0000000000..5b25fa5cf5 --- /dev/null +++ b/examples/USER/hma/log.6Nov18.hma.g++.4 @@ -0,0 +1,10159 @@ +LAMMPS (31 Aug 2018) +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496) + 1 by 2 by 2 MPI processor grid +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +create_atoms 1 region box +Created 256 atoms + Time spent = 0.000636816 secs +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all HMA settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/smooth/linear, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute HMA, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.389 | 3.389 | 3.389 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.999999999999999e-02 -7.321210550030622e+00 -5.827069925030622e+00 -3.541123363606526e+00 6.038463322657932e+00 8.693908581891272e+03 + 500 2.319904532047116e-01 -7.021814067268549e+00 -5.841520703728273e+00 -1.859554996730893e+00 5.917872146525079e+00 8.737041016754241e+03 + 1000 1.104889191155021e+00 -6.005326544560477e+00 -6.005300065747159e+00 3.645694884120414e+00 4.645846929564070e+00 9.233336265503700e+03 + 1500 9.475049376144361e-01 -6.133389836457317e+00 -5.983811791861923e+00 2.980778280706599e+00 4.839678559900945e+00 9.167450093661304e+03 + 2000 9.009354935012601e-01 -6.066361566415782e+00 -5.975649385751911e+00 3.331919983683387e+00 4.852803362719920e+00 9.142450653666589e+03 + 2500 1.002748731362028e+00 -6.037709705055500e+00 -5.998660236350431e+00 3.517524667487255e+00 4.741752759677512e+00 9.212938381713899e+03 + 3000 1.123087652951704e+00 -6.025819107168451e+00 -5.970493239986080e+00 3.598743028856235e+00 4.916432719867683e+00 9.126676463986189e+03 + 3500 1.115128009750835e+00 -6.000529470165528e+00 -5.980015761414576e+00 3.665878335379198e+00 4.783671225513338e+00 9.155782280210480e+03 + 4000 9.904879689205039e-01 -5.990830917252424e+00 -6.007049321999301e+00 3.700324729502504e+00 4.607196139655914e+00 9.238716127101230e+03 + 4500 9.696423790018132e-01 -6.095364960235830e+00 -5.949103254372231e+00 3.188999551316120e+00 5.028856900310743e+00 9.061471896280929e+03 + 5000 1.005681297563624e+00 -6.094938179693363e+00 -6.014945551672039e+00 3.140253069724724e+00 4.599583118642348e+00 9.263005212755274e+03 + 5500 1.067821663160412e+00 -6.055271652935048e+00 -6.039553220002009e+00 3.350955211546091e+00 4.441212885867230e+00 9.338870121131475e+03 + 6000 1.019349023817732e+00 -5.912735006243721e+00 -6.010199997355059e+00 4.160148455119939e+00 4.600489393500003e+00 9.248369562541713e+03 + 6500 1.033977564076081e+00 -5.962511500402099e+00 -5.953097811556573e+00 3.913955620678704e+00 4.968010478793357e+00 9.073605525336026e+03 + 7000 1.035036973336388e+00 -6.011513860495915e+00 -5.988661036457318e+00 3.570585392636366e+00 4.701809844729083e+00 9.182284012600518e+03 + 7500 9.759766417830451e-01 -6.011014245515786e+00 -5.997095489328838e+00 3.659421763886547e+00 4.739345415832561e+00 9.208142257833988e+03 + 8000 9.701274032979823e-01 -6.070706464001116e+00 -5.987899394187518e+00 3.293522632549048e+00 4.769013641771370e+00 9.179944973040452e+03 + 8500 1.002959574283594e+00 -6.000331246180245e+00 -6.022939013616290e+00 3.707537441996905e+00 4.577720142838428e+00 9.287619492673581e+03 + 9000 9.541471061067928e-01 -5.891837375294362e+00 -6.000893913894259e+00 4.214373867383508e+00 4.588154346298096e+00 9.219760426705488e+03 + 9500 1.005476043930556e+00 -6.054397260431607e+00 -5.963822185829731e+00 3.425817325831102e+00 4.945913420642570e+00 9.106317976320150e+03 + 10000 9.834510517532772e-01 -5.979858570968017e+00 -6.007829122692488e+00 3.832487507111145e+00 4.671876270680338e+00 9.241093007564954e+03 + 10500 1.053423257346257e+00 -5.984863687481322e+00 -5.990560458118040e+00 3.742155897948207e+00 4.709444159379769e+00 9.188099433599265e+03 + 11000 1.027766819783240e+00 -5.964303012082833e+00 -5.987340607292543e+00 3.942276092974025e+00 4.809990656223532e+00 9.178213465454402e+03 + 11500 1.030919611642090e+00 -5.996031790431708e+00 -6.010813071174461e+00 3.713452645350145e+00 4.628576243929453e+00 9.250277317464830e+03 + 12000 1.015499044847646e+00 -5.983611533298556e+00 -6.000577066405612e+00 3.747611330243804e+00 4.650192613735324e+00 9.218807640515772e+03 + 12500 9.260784226173562e-01 -5.995616138164384e+00 -6.024603077235440e+00 3.708688522431407e+00 4.542241032571079e+00 9.292727745364478e+03 + 13000 9.581084725650251e-01 -6.095817502268568e+00 -5.989303506622369e+00 3.230806633332333e+00 4.842426479320365e+00 9.184229513868806e+03 + 13500 9.246476920572243e-01 -5.986197290479123e+00 -5.980486024616446e+00 3.778398028002328e+00 4.811193000401358e+00 9.157208321147285e+03 + 14000 9.018834156590910e-01 -5.891981523518482e+00 -5.961281643266227e+00 4.310640039569481e+00 4.912708027819059e+00 9.098571305044385e+03 + 14500 9.458192412990540e-01 -5.924212527125402e+00 -5.974831040418032e+00 4.099524287456710e+00 4.808864950940809e+00 9.139925423823777e+03 + 15000 1.079258475602827e+00 -5.842389291052847e+00 -5.997594135488276e+00 4.542013464261510e+00 4.650803229641226e+00 9.209631946001080e+03 + 15500 1.003773905363782e+00 -5.990536501227417e+00 -5.978949148782005e+00 3.711448614654375e+00 4.777984985532921e+00 9.152543385133793e+03 + 16000 9.589971646383746e-01 -6.022404990638810e+00 -6.013121691584658e+00 3.591520611305744e+00 4.644826751060574e+00 9.257382394405931e+03 + 16500 1.027873542611377e+00 -6.062068879792612e+00 -5.995808570227100e+00 3.344041739290934e+00 4.724518690565871e+00 9.204185610519249e+03 + 17000 9.721883229756479e-01 -6.076377536863534e+00 -5.995495525201934e+00 3.317173564950596e+00 4.781610592362355e+00 9.203227919920830e+03 + 17500 9.870692120707141e-01 -5.965983792560558e+00 -6.036111701999152e+00 3.838886592024325e+00 4.436201283769008e+00 9.328234074356338e+03 + 18000 1.004272604822617e+00 -5.960763698221652e+00 -5.980795290630440e+00 3.950710186832507e+00 4.835685683342340e+00 9.158184493996429e+03 + 18500 9.381056200232580e-01 -5.953631223909241e+00 -6.011057530919335e+00 3.898044457090124e+00 4.568293715545873e+00 9.251034889270257e+03 + 19000 9.369931263537112e-01 -6.012014674095721e+00 -5.987682214265706e+00 3.582518713971043e+00 4.722239463750979e+00 9.179299635700279e+03 + 19500 9.837184187823201e-01 -5.957066902345472e+00 -6.012125787465584e+00 3.937810342708973e+00 4.621653704014352e+00 9.254320960371275e+03 + 20000 1.079101865720838e+00 -6.089503178102808e+00 -5.960131548856806e+00 3.215696838220799e+00 4.958568753546265e+00 9.095068306811330e+03 +Loop time of 4.841 on 4 procs for 20000 steps with 256 atoms + +Performance: 1784755.120 tau/day, 4131.378 timesteps/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.3889 | 2.6923 | 3.0228 | 14.4 | 55.62 +Neigh | 0.52899 | 0.5489 | 0.57081 | 2.3 | 11.34 +Comm | 1.0419 | 1.3856 | 1.697 | 20.8 | 28.62 +Output | 0.022234 | 0.022308 | 0.022518 | 0.1 | 0.46 +Modify | 0.13626 | 0.14418 | 0.15704 | 2.2 | 2.98 +Other | | 0.04763 | | | 0.98 + +Nlocal: 64 ave 68 max 60 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 1344.25 ave 1352 max 1339 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 4758 ave 5243 max 3935 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 19032 +Ave neighs/atom = 74.3438 +Neighbor list builds = 1938 +Dangerous builds = 1898 +thermo 20 +run 200000 +Per MPI rank memory allocation 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-5.968200087682216e+00 3.132786366069281e+00 4.977777659664543e+00 9.119696429693091e+03 + 199920 8.478880513404523e-01 -6.043267344699284e+00 -5.977625330208900e+00 3.500506679661614e+00 4.877433284934312e+00 9.148497479033846e+03 + 199940 8.660608083304254e-01 -6.064289496109857e+00 -6.010313559354831e+00 3.416172307521693e+00 4.726110489118270e+00 9.248739882428541e+03 + 199960 9.304301216794905e-01 -6.139891398497096e+00 -5.977879919520982e+00 3.023079698606037e+00 4.953374682082232e+00 9.149294637624478e+03 + 199980 9.633635787878904e-01 -6.153324116670857e+00 -5.981484082093043e+00 2.878934939218798e+00 4.865667009924017e+00 9.160317920496162e+03 + 200000 9.635163730977483e-01 -6.102203225911095e+00 -5.997212004084306e+00 3.191924486932165e+00 4.794800330000662e+00 9.208486378845661e+03 +Loop time of 56.3641 on 4 procs for 200000 steps with 256 atoms + +Performance: 1532891.800 tau/day, 3548.361 timesteps/s +98.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 25.291 | 28.255 | 31.464 | 44.1 | 50.13 +Neigh | 5.5169 | 5.6888 | 5.8734 | 6.9 | 10.09 +Comm | 11.506 | 14.839 | 17.828 | 63.0 | 26.33 +Output | 5.5139 | 5.5345 | 5.5859 | 1.3 | 9.82 +Modify | 1.4354 | 1.497 | 1.6066 | 5.6 | 2.66 +Other | | 0.5505 | | | 0.98 + +Nlocal: 64 ave 65 max 63 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1334.5 ave 1343 max 1328 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 4748.25 ave 5438 max 4111 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 18993 +Ave neighs/atom = 74.1914 +Neighbor list builds = 19989 +Dangerous builds = 19885 +Total wall time: 0:01:01 -- GitLab From 02373c4c3b932db416869b07da68207d439ecc9b Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 29 Mar 2019 15:22:44 -0400 Subject: [PATCH 009/487] Move HMA bits into USER-HMA package --- src/USER-HMA/Install.sh | 31 ++++++++++++++++++++++++++++++ src/{ => USER-HMA}/compute_hma.cpp | 0 src/{ => USER-HMA}/compute_hma.h | 0 3 files changed, 31 insertions(+) create mode 100644 src/USER-HMA/Install.sh rename src/{ => USER-HMA}/compute_hma.cpp (100%) rename src/{ => USER-HMA}/compute_hma.h (100%) diff --git a/src/USER-HMA/Install.sh b/src/USER-HMA/Install.sh new file mode 100644 index 0000000000..1f8f418ca2 --- /dev/null +++ b/src/USER-HMA/Install.sh @@ -0,0 +1,31 @@ +# Install/Uninstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# package files without dependencies +action compute_hma.h +action compute_hma.cpp diff --git a/src/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp similarity index 100% rename from src/compute_hma.cpp rename to src/USER-HMA/compute_hma.cpp diff --git a/src/compute_hma.h b/src/USER-HMA/compute_hma.h similarity index 100% rename from src/compute_hma.h rename to src/USER-HMA/compute_hma.h -- GitLab From d000c6883b205b92425a61e3a86b23116a1f3795 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 29 Mar 2019 15:41:15 -0400 Subject: [PATCH 010/487] Mention need to build HMA as USER pacakge --- doc/src/compute_hma.txt | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index f71ddc9e2e..c4ade07ad7 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -132,7 +132,13 @@ output"_Howto_output.html doc page for an overview of LAMMPS output options. The vector values calculated by this compute are "extensive". The scalar value will be in energy "units"_units.html. -[Restrictions:] Usage restricted to canonical (NVT) ensemble simulation only. +[Restrictions:] + +This compute is distributed as the USER-HMA package. It is only +enabled if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +Usage restricted to canonical (NVT) ensemble simulation only. [Related commands:] -- GitLab From 62bfd300f0a7ea8ee5efb2324f42affed303c481 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Tue, 16 Apr 2019 13:43:02 +0200 Subject: [PATCH 011/487] Gitignore update --- src/.gitignore | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 9670d1ca20..00fff20131 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -760,6 +760,8 @@ /pair_comb3.h /pair_colloid.cpp /pair_colloid.h +/pair_cosine_squared.cpp +/pair_cosine_squared.h /pair_coul_diel.cpp /pair_coul_diel.h /pair_coul_long.cpp -- GitLab From ad8fd4a2a46c004dba1313f9daa7896be8052077 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 10 Jun 2019 16:13:09 -0400 Subject: [PATCH 012/487] Clean up comments --- src/USER-HMA/compute_hma.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp index c0a7901640..ad86577ba1 100644 --- a/src/USER-HMA/compute_hma.cpp +++ b/src/USER-HMA/compute_hma.cpp @@ -119,6 +119,7 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : extvec.push_back(1); } else if (!strcasecmp(arg[iarg], "anharmonic")) { + // the first time we're called, we'll grab lattice pressure and energy returnAnharmonic = -1; } else { @@ -333,9 +334,7 @@ void ComputeHMA::compute_vector() } } -//adding PE for this processor - -//adding the energies of all processors + // compute and sum up properties across processors double fdrTotal; MPI_Allreduce(&fdr,&fdrTotal,1,MPI_DOUBLE,MPI_SUM,world); @@ -383,6 +382,7 @@ void ComputeHMA::compute_vector() } } if (returnAnharmonic == -1) { + // we have our lattice properties returnAnharmonic = 1; } } -- GitLab From 5c9c15025afffecd365bbbf40d5fc9cdc437cd6e Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 10 Jun 2019 16:13:34 -0400 Subject: [PATCH 013/487] Add bits to Packages_details, Packages_user, fix up typos --- doc/src/Packages_details.txt | 20 ++++++++++++++++++++ doc/src/Packages_user.txt | 1 + doc/src/compute_hma.txt | 6 +++--- 3 files changed, 24 insertions(+), 3 deletions(-) diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index 0ab1b5e4fd..b5050b8c4b 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -76,6 +76,7 @@ as contained in the file name. "USER-EFF"_#PKG-USER-EFF, "USER-FEP"_#PKG-USER-FEP, "USER-H5MD"_#PKG-USER-H5MD, +"USER-HMA"_#PKG-USER-HMA, "USER-INTEL"_#PKG-USER-INTEL, "USER-LB"_#PKG-USER-LB, "USER-MANIFOLD"_#PKG-USER-MANIFOLD, @@ -1373,6 +1374,25 @@ lib/h5md/README :line +USER-HMA package :link(PKG-USER-HMA),h4 + +[Contents:] + +Harmonically mapped averaging for efficient calculation of properties of +crystalline solids. The compute hma can specify use of HMA for calculation of +potential energy, pressure and heat capacity. + +[Author:] Apoorva Purohit, Andrew Schultz and David Kofke (University at +Buffalo, NY, USA) + +[Supporting info:] + +examples/USER/hma/README +src/USER-HMA/README +"compute hma"_compute_hma.html :ul + +:line + USER-INTEL package :link(PKG-USER-INTEL),h4 [Contents:] diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt index 4210f617ef..3ce2a458b6 100644 --- a/doc/src/Packages_user.txt +++ b/doc/src/Packages_user.txt @@ -51,6 +51,7 @@ Package, Description, Doc page, Example, Library "USER-EFF"_Packages_details.html#PKG-USER-EFF, electron force field,"pair_style eff/cut"_pair_eff.html, USER/eff, no "USER-FEP"_Packages_details.html#PKG-USER-FEP, free energy perturbation,"compute fep"_compute_fep.html, USER/fep, no "USER-H5MD"_Packages_details.html#PKG-USER-H5MD, dump output via HDF5,"dump h5md"_dump_h5md.html, n/a, ext +"USER-HMA"_Packages_details.html#PKG-USER-HMA, compute properties via HMA,"compute hma"_compute_hma.html, USER/hma, no "USER-INTEL"_Packages_details.html#PKG-USER-INTEL, optimized Intel CPU and KNL styles,"Speed intel"_Speed_intel.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, no "USER-LB"_Packages_details.html#PKG-USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, no "USER-MANIFOLD"_Packages_details.html#PKG-USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, no diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index c4ade07ad7..340881bf68 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -61,7 +61,7 @@ The pressure is computed by the formula: \end\{equation\} where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the -difference between theh harmonic and lattice pressure, and \(P_\{vir\}\) is +difference between the harmonic and lattice pressure, and \(P_\{vir\}\) is the virial pressure computed as the sum of pair, bond, angle, dihedral, improper, kspace (long-range), and fix contributions to the force on each atom. Although the method will work for any value of \(\Delta \hat P\) @@ -76,13 +76,13 @@ U_\{HMA\}^2 \right> - \left^2 \right)/T + \frac\{1\}\{4 T\} \left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right> \end\{equation\} -where \(\Phi\) is the Hessian of second derivatives. The compute hma command +where \(\Phi\) is the Hessian matrix. The compute hma command computes the full expression for \(C_V\) except for the \(\left^2\) in the variance term, which can be obtained by passing the {u} keyword; you must add this extra contribution to the \(C_V\) value reported by this compute. The variance term can cause significant roundoff error when computing \(C_V\). To address this, the {anharmonic} -keyword can be passed and/or the output format can be speicified with more +keyword can be passed and/or the output format can be specified with more digits. thermo_modify format float '%22.15e' :pre -- GitLab From e438d46ee2c54bdb5cb9927991329f071f5e87c2 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 10 Jun 2019 16:14:28 -0400 Subject: [PATCH 014/487] Add README in src directory --- src/USER-HMA/README | 30 ++++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) create mode 100644 src/USER-HMA/README diff --git a/src/USER-HMA/README b/src/USER-HMA/README new file mode 100644 index 0000000000..b27999341b --- /dev/null +++ b/src/USER-HMA/README @@ -0,0 +1,30 @@ +The HMA package implements the compute hma command for LAMMPS, which implements +harmonically-mapped averaging for crystalline solids. The current +implementation handles atomic crystals. + +Computing the heat capacity relies on being able to compute the second +derivative of the energy with respect to atom positions. This capability is +provided by the single2 method in Pair, but is currently only implemented for +the shifted-force LJ potential (lj/smooth/linear). Pair::single2 takes a single +pair and (like Pair::single) returns the energy and sets the force as an out +parameter, but also sets the elements of 6-element double array out parameter, +which are the unique components of the atomic Hessian tensor for the pair. A +helper method exists (Pair::pairTensor), which will compute the tensor from +linear derivatives and the vector between the positions. HMA Heat capacity can +be computed for other models by implementing single2 in those Pair classes. + +More information about HMA is available in these publications: + +A. J. Schultz, D. A. Kofke, “Comprehensive high-precision high-accuracy +equation of state and coexistence properties for classical Lennard-Jones +crystals and low-temperature fluid phases”, J. Chem. Phys. 149, 204508 (2018) +https://dx.doi.org/10.1063/1.5053714 + +S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Harmonically Assisted Methods for +Computing the Free Energy of Classical Crystals by Molecular Simulation: A +Comparative Study”, J. Chem. Theory Comput. 13, 825-834 (2017) +https://dx.doi.org/10.1021/acs.jctc.6b01082 + +S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Very fast averaging of thermal +properties of crystals by molecular simulation”, Phys. Rev. E 92, 043303 (2015) +https://dx.doi.org/10.1103/PhysRevE.92.043303 -- GitLab From b195ccfb27e0037e5e6f1836724d8ae042000ce0 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 10 Jun 2019 17:08:40 -0400 Subject: [PATCH 015/487] Unbreak compute.txt --- doc/src/compute.txt | 14 ++++++++++++-- 1 file changed, 12 insertions(+), 2 deletions(-) diff --git a/doc/src/compute.txt b/doc/src/compute.txt index c8456fb342..52ae5df0eb 100644 --- a/doc/src/compute.txt +++ b/doc/src/compute.txt @@ -169,7 +169,7 @@ There are also additional accelerated compute styles included in the LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs. The individual style names on the "Commands compute"_Commands_compute.html doc page are followed by one or more of -(g,i,k,o,t) to indicate which accerlerated styles exist. +(g,i,k,o,t) to indicate which accelerated styles exist. "ackland/atom"_compute_ackland_atom.html - "adf"_compute_adf.html - angular distribution function of triples of atoms @@ -184,6 +184,7 @@ compute"_Commands_compute.html doc page are followed by one or more of "bond/local"_compute_bond_local.html - distance and energy of each bond "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom "chunk/atom"_compute_chunk_atom.html - assign chunk IDs to each atom +"chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom "cnp/atom"_compute_cnp_atom.html - @@ -223,6 +224,12 @@ compute"_Commands_compute.html doc page are followed by one or more of "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk "ke"_compute_ke.html - translational kinetic energy "ke/atom"_compute_ke_atom.html - kinetic energy for each atom +"ke/atom/eff"_compute_ke_atom_eff.html - +"ke/eff"_compute_ke_eff.html - +"ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies +"meso/e/atom"_compute_meso_e_atom.html - +"meso/rho/atom"_compute_meso_rho_atom.html - +"meso/t/atom"_compute_meso_t_atom.html - "msd"_compute_msd.html - mean-squared displacement of group of atoms "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms @@ -239,10 +246,12 @@ compute"_Commands_compute.html doc page are followed by one or more of "pressure/cylinder"_compute_pressure_cylinder.html - "pressure/uef"_compute_pressure_uef.html - "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays +"property/chunk"_compute_property_chunk.html - extract various per-chunk attributes "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays "ptm/atom"_compute_ptm_atom.html - "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms "reduce"_compute_reduce.html - combine per-atom quantities into a single global value +"reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk "reduce/region"_compute_reduce.html - same as compute reduce, within a region "rigid/local"_compute_rigid_local.html - extract rigid body attributes "saed"_compute_saed.html - @@ -299,7 +308,8 @@ compute"_Commands_compute.html doc page are followed by one or more of "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk "vacf"_compute_vacf.html - velocity auto-correlation function of group of atoms "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk -"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom :ul +"voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom +"xrd"_compute_xrd.html - :ul [Restrictions:] none -- GitLab From 2d90bb994795f1a56fda0a4abb5a784c27a925fa Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 10 Jun 2019 17:12:01 -0400 Subject: [PATCH 016/487] Unbreak computes.txt --- doc/src/computes.txt | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/doc/src/computes.txt b/doc/src/computes.txt index c636633b38..f3a552b740 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -6,6 +6,7 @@ Computes :h1 :maxdepth: 1 compute_ackland_atom + compute_adf compute_angle compute_angle_local compute_angmom_chunk @@ -15,6 +16,7 @@ Computes :h1 compute_bond_local compute_centro_atom compute_chunk_atom + compute_chunk_spread_atom compute_cluster_atom compute_cna_atom compute_cnp_atom @@ -67,12 +69,15 @@ Computes :h1 compute_pe_atom compute_plasticity_atom compute_pressure + compute_pressure_cylinder compute_pressure_uef compute_property_atom compute_property_chunk compute_property_local + compute_ptm_atom compute_rdf compute_reduce + compute_reduce_chunk compute_rigid_local compute_saed compute_slice @@ -90,7 +95,7 @@ Computes :h1 compute_smd_tlsph_strain compute_smd_tlsph_strain_rate compute_smd_tlsph_stress - compute_smd_triangle_mesh_vertices + compute_smd_triangle_vertices compute_smd_ulsph_num_neighs compute_smd_ulsph_strain compute_smd_ulsph_strain_rate @@ -99,6 +104,7 @@ Computes :h1 compute_sna_atom compute_spin compute_stress_atom + compute_stress_mop compute_tally compute_tdpd_cc_atom compute_temp -- GitLab From 8858846e399a0086d922bbc5bd7c03cb9262a1ca Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 10 Jun 2019 17:13:16 -0400 Subject: [PATCH 017/487] Unbreak pair.h --- src/pair.h | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/pair.h b/src/pair.h index 7ebf56173c..3947f4cd81 100644 --- a/src/pair.h +++ b/src/pair.h @@ -221,6 +221,10 @@ class Pair : protected Pointers { typedef union {int i; float f;} union_int_float_t; + // Accessor for the user-intel package to determine virial calc for hybrid + + inline int fdotr_is_set() const { return vflag_fdotr; } + protected: int vflag_fdotr; int maxeatom,maxvatom; -- GitLab From 36ebf4d47ab3c6e6263bcdde2a7402089b04e524 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Tue, 11 Jun 2019 10:22:55 -0400 Subject: [PATCH 018/487] Make cmake aware of HMA --- cmake/CMakeLists.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 911b6f0f15..c2356002b2 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -177,8 +177,8 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS - USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB - USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-HMA + USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS) -- GitLab From d9206127fb3bc2309d9260e06644d1025f7545a1 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 12 Jun 2019 11:40:21 -0400 Subject: [PATCH 019/487] Add hyphen to roundoff, fix false positives --- doc/src/compute_hma.txt | 2 +- doc/utils/sphinx-config/false_positives.txt | 6 ++++++ 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index 340881bf68..c203c281ed 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -81,7 +81,7 @@ computes the full expression for \(C_V\) except for the \(\left^2\) in the variance term, which can be obtained by passing the {u} keyword; you must add this extra contribution to the \(C_V\) value reported by this compute. The variance term can cause significant -roundoff error when computing \(C_V\). To address this, the {anharmonic} +round-off error when computing \(C_V\). To address this, the {anharmonic} keyword can be passed and/or the output format can be specified with more digits. diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 7b7c4d11b2..4d3ea22491 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -98,6 +98,7 @@ antisymmetry anton Antonelli api +Apoorva Appl Apu arccos @@ -1064,6 +1065,7 @@ Hilger histo histogrammed histogramming +hma hmaktulga hoc Hochbruck @@ -1320,6 +1322,7 @@ kmax Kmax Knizhnik knl +Kofke Kohlmeyer Kohn kokkos @@ -1701,6 +1704,7 @@ Morteza Mosayebi Moseler Moskalev +Moustafa mov mpi MPI @@ -2200,6 +2204,7 @@ PTM ptr pu purdue +Purohit pushstore pvar pw @@ -2413,6 +2418,7 @@ Ryckaert Rycroft Rydbergs Rz +Sabry saddlebrown Sadigh saed -- GitLab From 56ae35fb1a4e23aff8238c7baccd747667f3a962 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 12 Jun 2019 13:09:33 -0400 Subject: [PATCH 020/487] Address feedback on PR #1503 --- src/USER-HMA/compute_hma.cpp | 47 ++++++++++++++++++----------------- src/pair.cpp | 2 +- src/pair_lj_smooth_linear.cpp | 4 +-- 3 files changed, 27 insertions(+), 26 deletions(-) diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp index ad86577ba1..8edff5aa59 100644 --- a/src/USER-HMA/compute_hma.cpp +++ b/src/USER-HMA/compute_hma.cpp @@ -11,9 +11,9 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include +#include #include -#include -#include #include "compute_hma.h" #include "atom.h" #include "update.h" @@ -100,25 +100,29 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : computeU = computeP = computeCv = -1; returnAnharmonic = 0; - std::vector extvec; + size_vector = 0; + memory->create(extlist, 3, "hma:extlist"); for (int iarg=4; iarg-1) continue; + computeU = size_vector; + extlist[size_vector] = 1; } - else if (!strcasecmp(arg[iarg], "p")) { + else if (!strcmp(arg[iarg], "p")) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix hma command"); - computeP = extvec.size(); + if (computeP>-1) continue; + computeP = size_vector; deltaPcap = force->numeric(FLERR, arg[iarg+1]); - extvec.push_back(0); + extlist[size_vector] = 0; iarg++; } - else if (!strcasecmp(arg[iarg], "cv")) { - computeCv = extvec.size(); + else if (!strcmp(arg[iarg], "cv")) { + if (computeCv>-1) continue; + computeCv = size_vector; comm_forward = 3; - extvec.push_back(1); + extlist[size_vector] = 1; } - else if (!strcasecmp(arg[iarg], "anharmonic")) { + else if (!strcmp(arg[iarg], "anharmonic")) { // the first time we're called, we'll grab lattice pressure and energy returnAnharmonic = -1; } @@ -127,18 +131,16 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : } } - if (extvec.size() == 0) { + if (size_vector == 0) { error->all(FLERR,"Illegal fix hma command"); } - size_vector = extvec.size(); - memory->create(vector, size_vector, "hma::vector"); - extlist = new int[size_vector]; - for (int i=0; igrow(extlist, size_vector, "hma:extlist"); } + memory->create(vector, size_vector, "hma:vector"); if (computeU>-1 || computeCv>-1) { - peflag = 1; + peflag = 1; } if (computeP>-1) { pressflag = 1; @@ -156,7 +158,7 @@ ComputeHMA::~ComputeHMA() delete [] id_fix; delete [] id_temp; - delete [] extlist; + memory->destroy(extlist); memory->destroy(vector); memory->destroy(deltaR); } @@ -184,11 +186,10 @@ void ComputeHMA::setup() if (temperat==NULL) error->all(FLERR,"Could not find compute hma temperature ID"); finaltemp = * temperat; - // set fix which stores original atom coords int ifix2 = modify->find_fix(id_fix); - if (ifix2 < 0) error->all(FLERR,"Could not find compute hma ID"); + if (ifix2 < 0) error->all(FLERR,"Could not find hma store fix ID"); fix = (FixStore *) modify->fix[ifix2]; } diff --git a/src/pair.cpp b/src/pair.cpp index c393e7b12b..15efa62c59 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -307,7 +307,7 @@ void Pair::init_style() specific pair style can override this function ------------------------------------------------------------------------- */ -void Pair::init_list(int which, NeighList *ptr) +void Pair::init_list(int /*which*/, NeighList *ptr) { list = ptr; } diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 370caeddf7..d2bb6a1cc4 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -325,7 +325,7 @@ void PairLJSmoothLinear::read_restart_settings(FILE *fp) /* ---------------------------------------------------------------------- */ -double PairLJSmoothLinear::single(int i, int j, int itype, int jtype, +double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double factor_coul, double factor_lj, double &fforce) @@ -347,7 +347,7 @@ double PairLJSmoothLinear::single(int i, int j, int itype, int jtype, return factor_lj*philj; } -double PairLJSmoothLinear::single2(int i, int j, int itype, int jtype, double rsq, +double PairLJSmoothLinear::single2(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double delr[3], double factor_coul, double factor_lj, double &fforce, double d2u[6]) { -- GitLab From 053ac654c31f33c97a3648fc2ef0864acff84de2 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 12 Jun 2019 20:32:22 -0400 Subject: [PATCH 021/487] Install.sh not needed --- src/USER-HMA/Install.sh | 31 ------------------------------- 1 file changed, 31 deletions(-) delete mode 100644 src/USER-HMA/Install.sh diff --git a/src/USER-HMA/Install.sh b/src/USER-HMA/Install.sh deleted file mode 100644 index 1f8f418ca2..0000000000 --- a/src/USER-HMA/Install.sh +++ /dev/null @@ -1,31 +0,0 @@ -# Install/Uninstall package files in LAMMPS -# mode = 0/1/2 for uninstall/install/update - -mode=$1 - -# enforce using portable C locale -LC_ALL=C -export LC_ALL - -# arg1 = file, arg2 = file it depends on - -action () { - if (test $mode = 0) then - rm -f ../$1 - elif (! cmp -s $1 ../$1) then - if (test -z "$2" || test -e ../$2) then - cp $1 .. - if (test $mode = 2) then - echo " updating src/$1" - fi - fi - elif (test -n "$2") then - if (test ! -e ../$2) then - rm -f ../$1 - fi - fi -} - -# package files without dependencies -action compute_hma.h -action compute_hma.cpp -- GitLab From db3de8a31bbf16063cf19b6e71939aa933cbeb39 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 14 Jun 2019 13:48:31 -0400 Subject: [PATCH 022/487] rename Pair::single to single2nd --- src/USER-HMA/compute_hma.cpp | 2 +- src/pair.h | 2 +- src/pair_lj_smooth_linear.cpp | 2 +- src/pair_lj_smooth_linear.h | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp index 8edff5aa59..75ba335879 100644 --- a/src/USER-HMA/compute_hma.cpp +++ b/src/USER-HMA/compute_hma.cpp @@ -318,7 +318,7 @@ void ComputeHMA::compute_vector() if (rsq < cutsq[itype][jtype]) { double* jdr = deltaR[j]; double fforce, d2u[6]; - force->pair->single2(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u); + force->pair->single2nd(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u); int m = 0; for (int k=0; k<3; k++) { double a = fac; diff --git a/src/pair.h b/src/pair.h index 3947f4cd81..ae5bebf23a 100644 --- a/src/pair.h +++ b/src/pair.h @@ -149,7 +149,7 @@ class Pair : protected Pointers { void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]); - virtual double single2(int, int, int, int, + virtual double single2nd(int, int, int, int, double, double[3], double, double, double& fforce, double d2u[6]) { fforce = 0.0; diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index d2bb6a1cc4..57f72dc28e 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -347,7 +347,7 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, return factor_lj*philj; } -double PairLJSmoothLinear::single2(int /*i*/, int /*j*/, int itype, int jtype, double rsq, +double PairLJSmoothLinear::single2nd(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double delr[3], double factor_coul, double factor_lj, double &fforce, double d2u[6]) { diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h index 9cee9f2951..a43cbc23e2 100644 --- a/src/pair_lj_smooth_linear.h +++ b/src/pair_lj_smooth_linear.h @@ -38,7 +38,7 @@ class PairLJSmoothLinear : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - double single2(int, int, int, int, double, double[3], double, double, double&, double[6]); + double single2nd(int, int, int, int, double, double[3], double, double, double&, double[6]); protected: double cut_global; -- GitLab From 343bc728e205f9e33a739aac149c087faec093ee Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 14 Jun 2019 14:11:15 -0400 Subject: [PATCH 023/487] Cleanup: s/fix/compute/ and properly increment size_vector --- src/USER-HMA/compute_hma.cpp | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp index 75ba335879..9f6a976332 100644 --- a/src/USER-HMA/compute_hma.cpp +++ b/src/USER-HMA/compute_hma.cpp @@ -107,13 +107,15 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : if (computeU>-1) continue; computeU = size_vector; extlist[size_vector] = 1; + size_vector++; } else if (!strcmp(arg[iarg], "p")) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix hma command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal compute hma command"); if (computeP>-1) continue; computeP = size_vector; deltaPcap = force->numeric(FLERR, arg[iarg+1]); extlist[size_vector] = 0; + size_vector++; iarg++; } else if (!strcmp(arg[iarg], "cv")) { @@ -121,18 +123,19 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : computeCv = size_vector; comm_forward = 3; extlist[size_vector] = 1; + size_vector++; } else if (!strcmp(arg[iarg], "anharmonic")) { // the first time we're called, we'll grab lattice pressure and energy returnAnharmonic = -1; } else { - error->all(FLERR,"Illegal fix hma command"); + error->all(FLERR,"Illegal compute hma command"); } } if (size_vector == 0) { - error->all(FLERR,"Illegal fix hma command"); + error->all(FLERR,"Illegal compute hma command"); } if (size_vector<3) { memory->grow(extlist, size_vector, "hma:extlist"); -- GitLab From 622cfd571818edc57f1b91443ed38c49f2c24e73 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 14 Jun 2019 14:12:09 -0400 Subject: [PATCH 024/487] Add single2nd_enable flag for Pair --- src/USER-HMA/compute_hma.cpp | 7 +++++++ src/pair.cpp | 1 + src/pair.h | 1 + src/pair_lj_smooth_linear.cpp | 4 +++- 4 files changed, 12 insertions(+), 1 deletion(-) diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp index 9f6a976332..bedcda769d 100644 --- a/src/USER-HMA/compute_hma.cpp +++ b/src/USER-HMA/compute_hma.cpp @@ -169,6 +169,13 @@ ComputeHMA::~ComputeHMA() /* ---------------------------------------------------------------------- */ void ComputeHMA::init() { + if (computeCv>-1) { + if (force->pair == NULL) + error->all(FLERR,"No pair style is defined for compute hma cv"); + if (force->pair->single_enable == 0) + error->all(FLERR,"Pair style does not support compute hma cv"); + } + int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->pair = 0; neighbor->requests[irequest]->compute = 1; diff --git a/src/pair.cpp b/src/pair.cpp index 15efa62c59..448df7f511 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -60,6 +60,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) comm_forward = comm_reverse = comm_reverse_off = 0; single_enable = 1; + single2nd_enable = 0; restartinfo = 1; respa_enable = 0; one_coeff = 0; diff --git a/src/pair.h b/src/pair.h index ae5bebf23a..d831e3010e 100644 --- a/src/pair.h +++ b/src/pair.h @@ -46,6 +46,7 @@ class Pair : protected Pointers { int comm_reverse_off; // size of reverse comm even if newton off int single_enable; // 1 if single() routine exists + int single2nd_enable; // 1 if single2nd() routine exists int restartinfo; // 1 if pair style writes restart info int respa_enable; // 1 if inner/middle/outer rRESPA routines int one_coeff; // 1 if allows only one coeff * * call diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 57f72dc28e..0aa19570f2 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -30,7 +30,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) {} +PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) { + single2nd_enable = 1; +} /* ---------------------------------------------------------------------- */ -- GitLab From 52a3d825ef32729f101d2fe09703b519e3c06b0a Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 19 Jun 2019 13:35:35 -0400 Subject: [PATCH 025/487] Explain more about advantages of HMA, restrictions, point to examples/hma --- doc/src/compute_hma.txt | 24 +++++++++++++++++++++--- 1 file changed, 21 insertions(+), 3 deletions(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index c203c281ed..58934be054 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -37,8 +37,24 @@ energy, pressure or heat capacity), using the harmonically-mapped averaging (HMA) method. This command yields much higher precision than the equivalent compute commands ("compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html, etc.) -commands during a canonical simulation of an atomic crystal. - +commands during a canonical simulation of an atomic crystal. Specifically, +near melting HMA can yield averages of a given precision an order of magnitude +faster than conventional methods, and this only improves as the temperatures is +lowered. This is particularly important for evaluating the free energy by +thermodynamic integration, where the low-temperature contributions are the +greatest source of statistical uncertainty. Moreover, HMA has other +advantages, including smaller potential-truncation effects, finite-size +effects, smaller timestep inaccuracy, faster equilibration and shorter +decorrelation time. + +HMA should not be used if atoms are expected to diffuse. It is also +restricted to simulations in the NVT ensemble. + +Computation of the heat capacity with this compute is presently restricted to +the "lj_smooth_linear"_lj_smooth_linear.html pair style. Use with other pair +styles requires an additional method (single2nd) to be implemented in the +corresponding Pair class. Computation of the energy and pressure does not +have this restriction. In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination @@ -119,7 +135,9 @@ NOTE: Compute hma should be used when the atoms of the solid do not diffuse. Dif NOTE: The "fix_modify energy yes"_fix_modify.html command must also be specified if a fix is to contribute potential energy to this command. -:line +An example input script that uses this compute is included in +examples/USER/hma/ along with corresponding LAMMPS output showing that the HMA +properties fluctuate less than the corresponding conventional properties. [Output info:] -- GitLab From 04cfaae54f99e7a6dc4e1cd4e10408a54f551a64 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 19 Jun 2019 13:37:41 -0400 Subject: [PATCH 026/487] Fold HMA README into source code in preparation for move to MISC --- src/USER-HMA/README | 30 ------------------------------ src/USER-HMA/compute_hma.cpp | 32 ++++++++++++++++++++++++++++++++ 2 files changed, 32 insertions(+), 30 deletions(-) delete mode 100644 src/USER-HMA/README diff --git a/src/USER-HMA/README b/src/USER-HMA/README deleted file mode 100644 index b27999341b..0000000000 --- a/src/USER-HMA/README +++ /dev/null @@ -1,30 +0,0 @@ -The HMA package implements the compute hma command for LAMMPS, which implements -harmonically-mapped averaging for crystalline solids. The current -implementation handles atomic crystals. - -Computing the heat capacity relies on being able to compute the second -derivative of the energy with respect to atom positions. This capability is -provided by the single2 method in Pair, but is currently only implemented for -the shifted-force LJ potential (lj/smooth/linear). Pair::single2 takes a single -pair and (like Pair::single) returns the energy and sets the force as an out -parameter, but also sets the elements of 6-element double array out parameter, -which are the unique components of the atomic Hessian tensor for the pair. A -helper method exists (Pair::pairTensor), which will compute the tensor from -linear derivatives and the vector between the positions. HMA Heat capacity can -be computed for other models by implementing single2 in those Pair classes. - -More information about HMA is available in these publications: - -A. J. Schultz, D. A. Kofke, “Comprehensive high-precision high-accuracy -equation of state and coexistence properties for classical Lennard-Jones -crystals and low-temperature fluid phases”, J. Chem. Phys. 149, 204508 (2018) -https://dx.doi.org/10.1063/1.5053714 - -S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Harmonically Assisted Methods for -Computing the Free Energy of Classical Crystals by Molecular Simulation: A -Comparative Study”, J. Chem. Theory Comput. 13, 825-834 (2017) -https://dx.doi.org/10.1021/acs.jctc.6b01082 - -S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Very fast averaging of thermal -properties of crystals by molecular simulation”, Phys. Rev. E 92, 043303 (2015) -https://dx.doi.org/10.1103/PhysRevE.92.043303 diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-HMA/compute_hma.cpp index bedcda769d..15cadbdd45 100644 --- a/src/USER-HMA/compute_hma.cpp +++ b/src/USER-HMA/compute_hma.cpp @@ -11,6 +11,38 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- +This compute implements harmonically-mapped averaging for crystalline solids. +The current implementation handles atomic crystals. + +Computing the heat capacity relies on being able to compute the second +derivative of the energy with respect to atom positions. This capability is +provided by the single2 method in Pair, but is currently only implemented for +the shifted-force LJ potential (lj/smooth/linear). Pair::single2 takes a single +pair and (like Pair::single) returns the energy and sets the force as an out +parameter, but also sets the elements of 6-element double array out parameter, +which are the unique components of the atomic Hessian tensor for the pair. A +helper method exists (Pair::pairTensor), which will compute the tensor from +linear derivatives and the vector between the positions. HMA Heat capacity can +be computed for other models by implementing single2 in those Pair classes. + +More information about HMA is available in these publications: + +A. J. Schultz, D. A. Kofke, “Comprehensive high-precision high-accuracy +equation of state and coexistence properties for classical Lennard-Jones +crystals and low-temperature fluid phases”, J. Chem. Phys. 149, 204508 (2018) +https://dx.doi.org/10.1063/1.5053714 + +S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Harmonically Assisted Methods for +Computing the Free Energy of Classical Crystals by Molecular Simulation: A +Comparative Study”, J. Chem. Theory Comput. 13, 825-834 (2017) +https://dx.doi.org/10.1021/acs.jctc.6b01082 + +S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Very fast averaging of thermal +properties of crystals by molecular simulation”, Phys. Rev. E 92, 043303 (2015) +https://dx.doi.org/10.1103/PhysRevE.92.043303 +------------------------------------------------------------------------- */ + #include #include #include -- GitLab From 395a9d3739eef12917d172525de3414b6178ee5c Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 19 Jun 2019 16:12:15 -0400 Subject: [PATCH 027/487] Fold hma compute into USER-MISC --- cmake/CMakeLists.txt | 4 ++-- doc/src/Packages_details.txt | 20 ------------------- doc/src/Packages_user.txt | 1 - examples/USER/{ => misc}/hma/README | 0 examples/USER/{ => misc}/hma/hma.in | 0 .../USER/{ => misc}/hma/log.6Nov18.hma.g++.1 | 0 .../USER/{ => misc}/hma/log.6Nov18.hma.g++.4 | 0 src/{USER-HMA => USER-MISC}/compute_hma.cpp | 0 src/{USER-HMA => USER-MISC}/compute_hma.h | 0 9 files changed, 2 insertions(+), 23 deletions(-) rename examples/USER/{ => misc}/hma/README (100%) rename examples/USER/{ => misc}/hma/hma.in (100%) rename examples/USER/{ => misc}/hma/log.6Nov18.hma.g++.1 (100%) rename examples/USER/{ => misc}/hma/log.6Nov18.hma.g++.4 (100%) rename src/{USER-HMA => USER-MISC}/compute_hma.cpp (100%) rename src/{USER-HMA => USER-MISC}/compute_hma.h (100%) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index c2356002b2..911b6f0f15 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -177,8 +177,8 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS - USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-HMA - USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB + USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS) diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index 12f63e2e3b..1528adc420 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -76,7 +76,6 @@ as contained in the file name. "USER-EFF"_#PKG-USER-EFF, "USER-FEP"_#PKG-USER-FEP, "USER-H5MD"_#PKG-USER-H5MD, -"USER-HMA"_#PKG-USER-HMA, "USER-INTEL"_#PKG-USER-INTEL, "USER-LB"_#PKG-USER-LB, "USER-MANIFOLD"_#PKG-USER-MANIFOLD, @@ -1375,25 +1374,6 @@ lib/h5md/README :line -USER-HMA package :link(PKG-USER-HMA),h4 - -[Contents:] - -Harmonically mapped averaging for efficient calculation of properties of -crystalline solids. The compute hma can specify use of HMA for calculation of -potential energy, pressure and heat capacity. - -[Author:] Apoorva Purohit, Andrew Schultz and David Kofke (University at -Buffalo, NY, USA) - -[Supporting info:] - -examples/USER/hma/README -src/USER-HMA/README -"compute hma"_compute_hma.html :ul - -:line - USER-INTEL package :link(PKG-USER-INTEL),h4 [Contents:] diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt index 3ce2a458b6..4210f617ef 100644 --- a/doc/src/Packages_user.txt +++ b/doc/src/Packages_user.txt @@ -51,7 +51,6 @@ Package, Description, Doc page, Example, Library "USER-EFF"_Packages_details.html#PKG-USER-EFF, electron force field,"pair_style eff/cut"_pair_eff.html, USER/eff, no "USER-FEP"_Packages_details.html#PKG-USER-FEP, free energy perturbation,"compute fep"_compute_fep.html, USER/fep, no "USER-H5MD"_Packages_details.html#PKG-USER-H5MD, dump output via HDF5,"dump h5md"_dump_h5md.html, n/a, ext -"USER-HMA"_Packages_details.html#PKG-USER-HMA, compute properties via HMA,"compute hma"_compute_hma.html, USER/hma, no "USER-INTEL"_Packages_details.html#PKG-USER-INTEL, optimized Intel CPU and KNL styles,"Speed intel"_Speed_intel.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, no "USER-LB"_Packages_details.html#PKG-USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, no "USER-MANIFOLD"_Packages_details.html#PKG-USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, no diff --git a/examples/USER/hma/README b/examples/USER/misc/hma/README similarity index 100% rename from examples/USER/hma/README rename to examples/USER/misc/hma/README diff --git a/examples/USER/hma/hma.in b/examples/USER/misc/hma/hma.in similarity index 100% rename from examples/USER/hma/hma.in rename to examples/USER/misc/hma/hma.in diff --git a/examples/USER/hma/log.6Nov18.hma.g++.1 b/examples/USER/misc/hma/log.6Nov18.hma.g++.1 similarity index 100% rename from examples/USER/hma/log.6Nov18.hma.g++.1 rename to examples/USER/misc/hma/log.6Nov18.hma.g++.1 diff --git a/examples/USER/hma/log.6Nov18.hma.g++.4 b/examples/USER/misc/hma/log.6Nov18.hma.g++.4 similarity index 100% rename from examples/USER/hma/log.6Nov18.hma.g++.4 rename to examples/USER/misc/hma/log.6Nov18.hma.g++.4 diff --git a/src/USER-HMA/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp similarity index 100% rename from src/USER-HMA/compute_hma.cpp rename to src/USER-MISC/compute_hma.cpp diff --git a/src/USER-HMA/compute_hma.h b/src/USER-MISC/compute_hma.h similarity index 100% rename from src/USER-HMA/compute_hma.h rename to src/USER-MISC/compute_hma.h -- GitLab From fe5e952319a082deb831be24d27e425b8121aca8 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 19 Jun 2019 19:17:20 -0400 Subject: [PATCH 028/487] Fix docs issues --- doc/src/compute_hma.txt | 2 +- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index 58934be054..581e4afeb4 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -51,7 +51,7 @@ HMA should not be used if atoms are expected to diffuse. It is also restricted to simulations in the NVT ensemble. Computation of the heat capacity with this compute is presently restricted to -the "lj_smooth_linear"_lj_smooth_linear.html pair style. Use with other pair +the "pair_lj_smooth_linear"_pair_lj_smooth_linear.html pair style. Use with other pair styles requires an additional method (single2nd) to be implemented in the corresponding Pair class. Computation of the energy and pressure does not have this restriction. diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 3166544b10..07a0e4eaf0 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -518,6 +518,7 @@ Dcut de dE De +decorrelation debye Debye Decius -- GitLab From 588cce7e7e7b280f6f93b401a46626db83ba0799 Mon Sep 17 00:00:00 2001 From: alxvov Date: Thu, 27 Jun 2019 09:30:10 +0000 Subject: [PATCH 029/487] add min_spin_oso (just a copy of min_spin) --- src/min_spin_oso.cpp | 333 +++++++++++++++++++++++++++++++++++++++++++ src/min_spin_oso.h | 59 ++++++++ 2 files changed, 392 insertions(+) create mode 100644 src/min_spin_oso.cpp create mode 100644 src/min_spin_oso.h diff --git a/src/min_spin_oso.cpp b/src/min_spin_oso.cpp new file mode 100644 index 0000000000..a97d7b40a1 --- /dev/null +++ b/src/min_spin_oso.cpp @@ -0,0 +1,333 @@ +/* ---------------------------------------------------------------------- + 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: Julien Tranchida (SNL) + + Please cite the related publication: +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "min_spin_oso.h" +#include "universe.h" +#include "atom.h" +#include "force.h" +#include "update.h" +#include "output.h" +#include "timer.h" +#include "error.h" +#include "modify.h" +#include "math_special.h" +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +// EPS_ENERGY = minimum normalization for energy tolerance + +#define EPS_ENERGY 1.0e-8 + +#define DELAYSTEP 5 + +/* ---------------------------------------------------------------------- */ + +MinSpinOSO::MinSpinOSO(LAMMPS *lmp) : Min(lmp) {} + +/* ---------------------------------------------------------------------- */ + +void MinSpinOSO::init() +{ + alpha_damp = 1.0; + discrete_factor = 10.0; + + Min::init(); + + dts = dt = update->dt; + last_negative = update->ntimestep; +} + +/* ---------------------------------------------------------------------- */ + +void MinSpinOSO::setup_style() +{ + double **v = atom->v; + int nlocal = atom->nlocal; + + // check if the atom/spin style is defined + + if (!atom->sp_flag) + error->all(FLERR,"min/spin_oso requires atom/spin style"); + + for (int i = 0; i < nlocal; i++) + v[i][0] = v[i][1] = v[i][2] = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +int MinSpinOSO::modify_param(int narg, char **arg) +{ + if (strcmp(arg[0],"alpha_damp") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + alpha_damp = force->numeric(FLERR,arg[1]); + return 2; + } + if (strcmp(arg[0],"discrete_factor") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + discrete_factor = force->numeric(FLERR,arg[1]); + return 2; + } + return 0; +} + +/* ---------------------------------------------------------------------- + set current vector lengths and pointers + called after atoms have migrated +------------------------------------------------------------------------- */ + +void MinSpinOSO::reset_vectors() +{ + // atomic dof + + // size sp is 4N vector + nvec = 4 * atom->nlocal; + if (nvec) spvec = atom->sp[0]; + + nvec = 3 * atom->nlocal; + if (nvec) fmvec = atom->fm[0]; + + if (nvec) xvec = atom->x[0]; + if (nvec) fvec = atom->f[0]; +} + +/* ---------------------------------------------------------------------- + minimization via damped spin dynamics +------------------------------------------------------------------------- */ + +int MinSpinOSO::iterate(int maxiter) +{ + bigint ntimestep; + double fmdotfm; + int flag, flagall; + + for (int iter = 0; iter < maxiter; iter++) { + + if (timer->check_timeout(niter)) + return TIMEOUT; + + ntimestep = ++update->ntimestep; + niter++; + + // optimize timestep accross processes / replicas + // need a force calculation for timestep optimization + + energy_force(0); + dts = evaluate_dt(); + + // apply damped precessional dynamics to the spins + + advance_spins(dts); + + eprevious = ecurrent; + ecurrent = energy_force(0); + neval++; + + //// energy tolerance criterion + //// only check after DELAYSTEP elapsed since velocties reset to 0 + //// sync across replicas if running multi-replica minimization + + if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) { + if (update->multireplica == 0) { + if (fabs(ecurrent-eprevious) < + update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) + return ETOL; + } else { + if (fabs(ecurrent-eprevious) < + update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) + flag = 0; + else flag = 1; + MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld); + if (flagall == 0) return ETOL; + } + } + + // magnetic torque tolerance criterion + // sync across replicas if running multi-replica minimization + + if (update->ftol > 0.0) { + fmdotfm = fmnorm_sqr(); + if (update->multireplica == 0) { + if (fmdotfm < update->ftol*update->ftol) return FTOL; + } else { + if (fmdotfm < update->ftol*update->ftol) flag = 0; + else flag = 1; + MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld); + if (flagall == 0) return FTOL; + } + } + + // output for thermo, dump, restart files + + if (output->next == ntimestep) { + timer->stamp(); + output->write(ntimestep); + timer->stamp(Timer::OUTPUT); + } + } + + return MAXITER; +} + +/* ---------------------------------------------------------------------- + evaluate max timestep +---------------------------------------------------------------------- */ + +double MinSpinOSO::evaluate_dt() +{ + double dtmax; + double fmsq; + double fmaxsqone,fmaxsqloc,fmaxsqall; + int nlocal = atom->nlocal; + double **fm = atom->fm; + + // finding max fm on this proc. + + fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; + for (int i = 0; i < nlocal; i++) { + fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2]; + fmaxsqone = MAX(fmaxsqone,fmsq); + } + + // finding max fm on this replica + + fmaxsqloc = fmaxsqone; + MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); + + // finding max fm over all replicas, if necessary + // this communicator would be invalid for multiprocess replicas + + fmaxsqall = fmaxsqloc; + if (update->multireplica == 1) { + fmaxsqall = fmaxsqloc; + MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); + } + + if (fmaxsqall == 0.0) + error->all(FLERR,"Incorrect fmaxsqall calculation"); + + // define max timestep by dividing by the + // inverse of max frequency by discrete_factor + + dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall)); + + return dtmax; +} + +/* ---------------------------------------------------------------------- + geometric damped advance of spins +---------------------------------------------------------------------- */ + +void MinSpinOSO::advance_spins(double dts) +{ + int nlocal = atom->nlocal; + double **sp = atom->sp; + double **fm = atom->fm; + double tdampx,tdampy,tdampz; + double msq, scale, fm2, energy, dts2; + double cp[3], g[3]; + + dts2 = dts*dts; + + // loop on all spins on proc. + + for (int i = 0; i < nlocal; i++) { + + // calc. damping torque + + tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); + tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); + tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); + + // apply advance algorithm (geometric, norm preserving) + + fm2 = (tdampx*tdampx+tdampy*tdampy+tdampz*tdampz); + energy = (sp[i][0]*tdampx)+(sp[i][1]*tdampy)+(sp[i][2]*tdampz); + + cp[0] = tdampy*sp[i][2]-tdampz*sp[i][1]; + cp[1] = tdampz*sp[i][0]-tdampx*sp[i][2]; + cp[2] = tdampx*sp[i][1]-tdampy*sp[i][0]; + + g[0] = sp[i][0]+cp[0]*dts; + g[1] = sp[i][1]+cp[1]*dts; + g[2] = sp[i][2]+cp[2]*dts; + + g[0] += (tdampx*energy-0.5*sp[i][0]*fm2)*0.5*dts2; + g[1] += (tdampy*energy-0.5*sp[i][1]*fm2)*0.5*dts2; + g[2] += (tdampz*energy-0.5*sp[i][2]*fm2)*0.5*dts2; + + g[0] /= (1+0.25*fm2*dts2); + g[1] /= (1+0.25*fm2*dts2); + g[2] /= (1+0.25*fm2*dts2); + + sp[i][0] = g[0]; + sp[i][1] = g[1]; + sp[i][2] = g[2]; + + // renormalization (check if necessary) + + msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; + scale = 1.0/sqrt(msq); + sp[i][0] *= scale; + sp[i][1] *= scale; + sp[i][2] *= scale; + + // no comm. to atoms with same tag + // because no need for simplecticity + } +} + +/* ---------------------------------------------------------------------- + compute and return ||mag. torque||_2^2 +------------------------------------------------------------------------- */ + +double MinSpinOSO::fmnorm_sqr() +{ + int nlocal = atom->nlocal; + double tx,ty,tz; + double **sp = atom->sp; + double **fm = atom->fm; + + // calc. magnetic torques + + double local_norm2_sqr = 0.0; + for (int i = 0; i < nlocal; i++) { + tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); + ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); + tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); + + local_norm2_sqr += tx*tx + ty*ty + tz*tz; + } + + // no extra atom calc. for spins + + if (nextra_atom) + error->all(FLERR,"extra atom option not available yet"); + + double norm2_sqr = 0.0; + MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world); + + return norm2_sqr; +} + diff --git a/src/min_spin_oso.h b/src/min_spin_oso.h new file mode 100644 index 0000000000..81ad812e5c --- /dev/null +++ b/src/min_spin_oso.h @@ -0,0 +1,59 @@ +/* -*- 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 MINIMIZE_CLASS + +MinimizeStyle(spin_oso, MinSpinOSO) + +#else + +#ifndef LMP_MIN_SPIN_OSO_H +#define LMP_MIN_SPIN_OSO_H + +#include "min.h" + +namespace LAMMPS_NS { + +class MinSpinOSO : public Min { + public: + MinSpinOSO(class LAMMPS *); //? + ~MinSpinOSO() {} //? + void init(); + void setup_style(); + int modify_param(int, char **); + void reset_vectors(); + int iterate(int); + double evaluate_dt(); + void advance_spins(double); + double fmnorm_sqr(); + + private: + + // global and spin timesteps + + double dt; + double dts; + + double alpha_damp; // damping for spin minimization + double discrete_factor; // factor for spin timestep evaluation + + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + + bigint last_negative; +}; + +} + +#endif +#endif -- GitLab From 1eb83136c4a86ad8d65e1d46284d8dc69a4a7858 Mon Sep 17 00:00:00 2001 From: alxvov Date: Thu, 27 Jun 2019 10:59:15 +0000 Subject: [PATCH 030/487] add gradient descent with rotation matrices with adaptive time step (as before) --- src/min_spin_oso.cpp | 153 ++++++++++++++++++++++++++++++------------- 1 file changed, 107 insertions(+), 46 deletions(-) diff --git a/src/min_spin_oso.cpp b/src/min_spin_oso.cpp index a97d7b40a1..c20096ae1c 100644 --- a/src/min_spin_oso.cpp +++ b/src/min_spin_oso.cpp @@ -42,6 +42,9 @@ using namespace MathConst; #define DELAYSTEP 5 +void vm3(const double *m, const double *v, double *out); +void rodrigues_rotation(const double *upp_tr, double *out); + /* ---------------------------------------------------------------------- */ MinSpinOSO::MinSpinOSO(LAMMPS *lmp) : Min(lmp) {} @@ -244,58 +247,33 @@ void MinSpinOSO::advance_spins(double dts) int nlocal = atom->nlocal; double **sp = atom->sp; double **fm = atom->fm; - double tdampx,tdampy,tdampz; - double msq, scale, fm2, energy, dts2; - double cp[3], g[3]; - - dts2 = dts*dts; + double tdampx, tdampy, tdampz; + double f[3]; // upper triag. part of skew-symm. matr. to be exponented + double rot_mat[9]; // exponential of a + double s_new[3]; // loop on all spins on proc. for (int i = 0; i < nlocal; i++) { - // calc. damping torque - - tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); - tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); - tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); - - // apply advance algorithm (geometric, norm preserving) - - fm2 = (tdampx*tdampx+tdampy*tdampy+tdampz*tdampz); - energy = (sp[i][0]*tdampx)+(sp[i][1]*tdampy)+(sp[i][2]*tdampz); - - cp[0] = tdampy*sp[i][2]-tdampz*sp[i][1]; - cp[1] = tdampz*sp[i][0]-tdampx*sp[i][2]; - cp[2] = tdampx*sp[i][1]-tdampy*sp[i][0]; - - g[0] = sp[i][0]+cp[0]*dts; - g[1] = sp[i][1]+cp[1]*dts; - g[2] = sp[i][2]+cp[2]*dts; - - g[0] += (tdampx*energy-0.5*sp[i][0]*fm2)*0.5*dts2; - g[1] += (tdampy*energy-0.5*sp[i][1]*fm2)*0.5*dts2; - g[2] += (tdampz*energy-0.5*sp[i][2]*fm2)*0.5*dts2; - - g[0] /= (1+0.25*fm2*dts2); - g[1] /= (1+0.25*fm2*dts2); - g[2] /= (1+0.25*fm2*dts2); - - sp[i][0] = g[0]; - sp[i][1] = g[1]; - sp[i][2] = g[2]; - - // renormalization (check if necessary) - - msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; - scale = 1.0/sqrt(msq); - sp[i][0] *= scale; - sp[i][1] *= scale; - sp[i][2] *= scale; - - // no comm. to atoms with same tag - // because no need for simplecticity + // calc. damping torque + tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); + tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); + tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); + + // calculate rotation matrix + f[0] = tdampz * dts; + f[1] = -tdampy * dts; + f[2] = tdampx * dts; + rodrigues_rotation(f, rot_mat); + + // rotate spins + vm3(rot_mat, sp[i], s_new); + sp[i][0] = s_new[0]; + sp[i][1] = s_new[1]; + sp[i][2] = s_new[2]; } + } /* ---------------------------------------------------------------------- @@ -331,3 +309,86 @@ double MinSpinOSO::fmnorm_sqr() return norm2_sqr; } + +void rodrigues_rotation(const double *upp_tr, double *out){ + + /*** + * calculate 3x3 matrix exponential using Rodrigues' formula + * (R. Murray, Z. Li, and S. Shankar Sastry, + * A Mathematical Introduction to + * Robotic Manipulation (1994), p. 28 and 30). + * + * upp_tr - vector x, y, z so that one calculate + * U = exp(A) with A= [[0, x, y], + * [-x, 0, z], + * [-y, -z, 0]] + ***/ + + + if (fabs(upp_tr[0]) < 1.0e-40 && + fabs(upp_tr[1]) < 1.0e-40 && + fabs(upp_tr[2]) < 1.0e-40){ + // if upp_tr is zero, return unity matrix + int k; + int m; + for(k = 0; k < 3; k++){ + for(m = 0; m < 3; m++){ + if (m == k) out[3 * k + m] = 1.0; + else out[3 * k + m] = 0.0; + } + } + return; + } + + double theta = sqrt(upp_tr[0] * upp_tr[0] + + upp_tr[1] * upp_tr[1] + + upp_tr[2] * upp_tr[2]); + + double A = cos(theta); + double B = sin(theta); + double D = 1 - A; + double x = upp_tr[0]/theta; + double y = upp_tr[1]/theta; + double z = upp_tr[2]/theta; + + // diagonal elements of U + out[0] = A + z * z * D; + out[4] = A + y * y * D; + out[8] = A + x * x * D; + + // off diagonal of U + double s1 = -y * z *D; + double s2 = x * z * D; + double s3 = -x * y * D; + + double a1 = x * B; + double a2 = y * B; + double a3 = z * B; + + out[1] = s1 + a1; + out[3] = s1 - a1; + out[2] = s2 + a2; + out[6] = s2 - a2; + out[5] = s3 + a3; + out[7] = s3 - a3; + +} + + +void vm3(const double *m, const double *v, double *out){ + /*** + * out = vector^T x m, + * m -- 3x3 matrix , v -- 3-d vector + ***/ + + int i; + int j; + + for(i = 0; i < 3; i++){ + out[i] *= 0.0; + for(j = 0; j < 3; j++){ + out[i] += *(m + 3 * j + i) * v[j]; + } + } + +} -- GitLab From f7ddf433ef03dc94fcf5e5e50a3d61018abe8e06 Mon Sep 17 00:00:00 2001 From: alxvov Date: Thu, 27 Jun 2019 13:14:27 +0000 Subject: [PATCH 031/487] modify comment --- src/min_spin_oso.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/min_spin_oso.cpp b/src/min_spin_oso.cpp index c20096ae1c..d26a7ffc39 100644 --- a/src/min_spin_oso.cpp +++ b/src/min_spin_oso.cpp @@ -239,7 +239,7 @@ double MinSpinOSO::evaluate_dt() } /* ---------------------------------------------------------------------- - geometric damped advance of spins + rotation of spins along the search direction ---------------------------------------------------------------------- */ void MinSpinOSO::advance_spins(double dts) -- GitLab From 589d0e2a6a53c760937b2b9b19c28f41c90db341 Mon Sep 17 00:00:00 2001 From: alxvov Date: Thu, 27 Jun 2019 16:26:24 +0000 Subject: [PATCH 032/487] add conjugate gradients with OSO --- .../min_spin_oso_cg.cpp} | 148 +++++++++++++----- src/SPIN/min_spin_oso_cg.h | 65 ++++++++ src/min_spin_oso.h | 59 ------- 3 files changed, 177 insertions(+), 95 deletions(-) rename src/{min_spin_oso.cpp => SPIN/min_spin_oso_cg.cpp} (72%) create mode 100644 src/SPIN/min_spin_oso_cg.h delete mode 100644 src/min_spin_oso.h diff --git a/src/min_spin_oso.cpp b/src/SPIN/min_spin_oso_cg.cpp similarity index 72% rename from src/min_spin_oso.cpp rename to src/SPIN/min_spin_oso_cg.cpp index d26a7ffc39..9f43442e27 100644 --- a/src/min_spin_oso.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -21,7 +21,7 @@ #include #include #include -#include "min_spin_oso.h" +#include "min_spin_oso_cg.h" #include "universe.h" #include "atom.h" #include "force.h" @@ -47,24 +47,24 @@ void rodrigues_rotation(const double *upp_tr, double *out); /* ---------------------------------------------------------------------- */ -MinSpinOSO::MinSpinOSO(LAMMPS *lmp) : Min(lmp) {} +MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : Min(lmp) {} /* ---------------------------------------------------------------------- */ -void MinSpinOSO::init() +void MinSpinOSO_CG::init() { - alpha_damp = 1.0; - discrete_factor = 10.0; + alpha_damp = 1.0; + discrete_factor = 10.0; - Min::init(); + Min::init(); - dts = dt = update->dt; - last_negative = update->ntimestep; + dts = dt = update->dt; + last_negative = update->ntimestep; } /* ---------------------------------------------------------------------- */ -void MinSpinOSO::setup_style() +void MinSpinOSO_CG::setup_style() { double **v = atom->v; int nlocal = atom->nlocal; @@ -72,7 +72,7 @@ void MinSpinOSO::setup_style() // check if the atom/spin style is defined if (!atom->sp_flag) - error->all(FLERR,"min/spin_oso requires atom/spin style"); + error->all(FLERR,"min/spin_oso_cg requires atom/spin style"); for (int i = 0; i < nlocal; i++) v[i][0] = v[i][1] = v[i][2] = 0.0; @@ -80,7 +80,7 @@ void MinSpinOSO::setup_style() /* ---------------------------------------------------------------------- */ -int MinSpinOSO::modify_param(int narg, char **arg) +int MinSpinOSO_CG::modify_param(int narg, char **arg) { if (strcmp(arg[0],"alpha_damp") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); @@ -100,7 +100,7 @@ int MinSpinOSO::modify_param(int narg, char **arg) called after atoms have migrated ------------------------------------------------------------------------- */ -void MinSpinOSO::reset_vectors() +void MinSpinOSO_CG::reset_vectors() { // atomic dof @@ -119,13 +119,19 @@ void MinSpinOSO::reset_vectors() minimization via damped spin dynamics ------------------------------------------------------------------------- */ -int MinSpinOSO::iterate(int maxiter) +int MinSpinOSO_CG::iterate(int maxiter) { - bigint ntimestep; - double fmdotfm; - int flag, flagall; + bigint ntimestep; + double fmdotfm; + int flag, flagall; - for (int iter = 0; iter < maxiter; iter++) { + // not sure it is best place to allocate memory + int nlocal = atom->nlocal; + g = (double *) calloc(3*nlocal, sizeof(double)); + p = (double *) calloc(3*nlocal, sizeof(double)); + g_old = (double *) calloc(3*nlocal, sizeof(double)); + + for (int iter = 0; iter < maxiter; iter++) { if (timer->check_timeout(niter)) return TIMEOUT; @@ -139,9 +145,9 @@ int MinSpinOSO::iterate(int maxiter) energy_force(0); dts = evaluate_dt(); - // apply damped precessional dynamics to the spins - - advance_spins(dts); + calc_gradients(dts); + calc_search_direction(iter); + advance_spins(); eprevious = ecurrent; ecurrent = energy_force(0); @@ -190,6 +196,10 @@ int MinSpinOSO::iterate(int maxiter) } } + free(p); + free(g); + free(g_old); + return MAXITER; } @@ -197,7 +207,7 @@ int MinSpinOSO::iterate(int maxiter) evaluate max timestep ---------------------------------------------------------------------- */ -double MinSpinOSO::evaluate_dt() +double MinSpinOSO_CG::evaluate_dt() { double dtmax; double fmsq; @@ -238,35 +248,101 @@ double MinSpinOSO::evaluate_dt() return dtmax; } +/* ---------------------------------------------------------------------- + calculate gradients +---------------------------------------------------------------------- */ + +void MinSpinOSO_CG::calc_gradients(double dts) +{ + int nlocal = atom->nlocal; + double **sp = atom->sp; + double **fm = atom->fm; + double tdampx, tdampy, tdampz; + // loop on all spins on proc. + + for (int i = 0; i < nlocal; i++) { + + // calc. damping torque + tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); + tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); + tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); + + // calculate rotation matrix + g[3 * i + 0] = -tdampz * dts; + g[3 * i + 1] = tdampy * dts; + g[3 * i + 2] = -tdampx * dts; + } +} + +void MinSpinOSO_CG::calc_search_direction(int iter) +{ + int nlocal = atom->nlocal; + double g2old = 0.0; + double g2 = 0.0; + double beta = 0.0; + + double g2_global= 0.0; + double g2old_global= 0.0; + + // for some reason on a second iteration g_old = 0 + // so we make to iterations as steepest descent + if (iter <= 2 || iter % 5 == 0){ + // steepest descent direction + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++){ + p[3 * i + j] = -g[3 * i + j]; + g_old[3 * i + j] = g[3 * i + j]; + } + } + } else{ + // conjugate direction + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++){ + g2old += g_old[3 * i + j] * g_old[3 * i + j]; + g2 += g[3 * i + j] * g[3 * i + j]; + + } + } + + // now we need to collect/broadcast beta on this replica + // different replica can have different beta for now. + // need to check what is beta for GNEB + MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world); + + beta = g2_global / g2old_global; + + //calculate conjugate direction + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++){ + p[3 * i + j] = beta * p[3 * i + j] - g[3 * i + j]; + g_old[3 * i + j] = g[3 * i + j]; + } + } + + } + +} + + /* ---------------------------------------------------------------------- rotation of spins along the search direction ---------------------------------------------------------------------- */ -void MinSpinOSO::advance_spins(double dts) +void MinSpinOSO_CG::advance_spins() { int nlocal = atom->nlocal; double **sp = atom->sp; double **fm = atom->fm; double tdampx, tdampy, tdampz; - double f[3]; // upper triag. part of skew-symm. matr. to be exponented + // double f[3]; // upper triag. part of skew-symm. matr. to be exponented double rot_mat[9]; // exponential of a double s_new[3]; // loop on all spins on proc. for (int i = 0; i < nlocal; i++) { - - // calc. damping torque - tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); - tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); - tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); - - // calculate rotation matrix - f[0] = tdampz * dts; - f[1] = -tdampy * dts; - f[2] = tdampx * dts; - rodrigues_rotation(f, rot_mat); - + rodrigues_rotation(p + 3 * i, rot_mat); // rotate spins vm3(rot_mat, sp[i], s_new); sp[i][0] = s_new[0]; @@ -280,7 +356,7 @@ void MinSpinOSO::advance_spins(double dts) compute and return ||mag. torque||_2^2 ------------------------------------------------------------------------- */ -double MinSpinOSO::fmnorm_sqr() +double MinSpinOSO_CG::fmnorm_sqr() { int nlocal = atom->nlocal; double tx,ty,tz; diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h new file mode 100644 index 0000000000..fa0b591c21 --- /dev/null +++ b/src/SPIN/min_spin_oso_cg.h @@ -0,0 +1,65 @@ +/* -*- 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 MINIMIZE_CLASS + +MinimizeStyle(spin_oso_cg, MinSpinOSO_CG) + +#else + +#ifndef LMP_MIN_SPIN_OSO_CG_H +#define LMP_MIN_SPIN_OSO_CG_H + +#include "min.h" + +namespace LAMMPS_NS { + +class MinSpinOSO_CG : public Min { + +public: + MinSpinOSO_CG(class LAMMPS *); //? + ~MinSpinOSO_CG() {} //? + void init(); + void setup_style(); + int modify_param(int, char **); + void reset_vectors(); + int iterate(int); + double evaluate_dt(); + void advance_spins(); + double fmnorm_sqr(); + void calc_gradients(double); + void calc_search_direction(int); + +private: + // global and spin timesteps + + double dt; + double dts; + + double alpha_damp; // damping for spin minimization + double discrete_factor; // factor for spin timestep evaluation + + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + + double *g_old; // gradient vector + double *g; // gradient vector + double *p; // search direction vector + + bigint last_negative; +}; + +} + +#endif +#endif diff --git a/src/min_spin_oso.h b/src/min_spin_oso.h deleted file mode 100644 index 81ad812e5c..0000000000 --- a/src/min_spin_oso.h +++ /dev/null @@ -1,59 +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 MINIMIZE_CLASS - -MinimizeStyle(spin_oso, MinSpinOSO) - -#else - -#ifndef LMP_MIN_SPIN_OSO_H -#define LMP_MIN_SPIN_OSO_H - -#include "min.h" - -namespace LAMMPS_NS { - -class MinSpinOSO : public Min { - public: - MinSpinOSO(class LAMMPS *); //? - ~MinSpinOSO() {} //? - void init(); - void setup_style(); - int modify_param(int, char **); - void reset_vectors(); - int iterate(int); - double evaluate_dt(); - void advance_spins(double); - double fmnorm_sqr(); - - private: - - // global and spin timesteps - - double dt; - double dts; - - double alpha_damp; // damping for spin minimization - double discrete_factor; // factor for spin timestep evaluation - - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector - - bigint last_negative; -}; - -} - -#endif -#endif -- GitLab From 630ce7b96247b3d8bf23f54c83c04fef8da79c61 Mon Sep 17 00:00:00 2001 From: alxvov Date: Thu, 27 Jun 2019 16:31:24 +0000 Subject: [PATCH 033/487] add contributing authors --- src/SPIN/min_spin_oso_cg.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 9f43442e27..b36e5f280f 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) + Contributing authors: Julien Tranchida (SNL), Aleksei Ivanov (UI) Please cite the related publication: ------------------------------------------------------------------------- */ -- GitLab From 2520eab46d844bda3e30111d1c8f06d94a009a82 Mon Sep 17 00:00:00 2001 From: alxvov Date: Thu, 27 Jun 2019 16:41:19 +0000 Subject: [PATCH 034/487] small typo --- src/SPIN/min_spin_oso_cg.cpp | 13 ++++++------- src/SPIN/min_spin_oso_cg.h | 4 ++-- 2 files changed, 8 insertions(+), 9 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index b36e5f280f..9c084d9684 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -145,7 +145,7 @@ int MinSpinOSO_CG::iterate(int maxiter) energy_force(0); dts = evaluate_dt(); - calc_gradients(dts); + calc_gradient(dts); calc_search_direction(iter); advance_spins(); @@ -252,7 +252,7 @@ double MinSpinOSO_CG::evaluate_dt() calculate gradients ---------------------------------------------------------------------- */ -void MinSpinOSO_CG::calc_gradients(double dts) +void MinSpinOSO_CG::calc_gradient(double dts) { int nlocal = atom->nlocal; double **sp = atom->sp; @@ -267,7 +267,7 @@ void MinSpinOSO_CG::calc_gradients(double dts) tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); - // calculate rotation matrix + // calculate gradients g[3 * i + 0] = -tdampz * dts; g[3 * i + 1] = tdampy * dts; g[3 * i + 2] = -tdampx * dts; @@ -285,7 +285,7 @@ void MinSpinOSO_CG::calc_search_direction(int iter) double g2old_global= 0.0; // for some reason on a second iteration g_old = 0 - // so we make to iterations as steepest descent + // so we make two iterations as steepest descent if (iter <= 2 || iter % 5 == 0){ // steepest descent direction for (int i = 0; i < nlocal; i++) { @@ -312,7 +312,7 @@ void MinSpinOSO_CG::calc_search_direction(int iter) beta = g2_global / g2old_global; - //calculate conjugate direction + // calculate conjugate direction for (int i = 0; i < nlocal; i++) { for (int j = 0; j < 3; j++){ p[3 * i + j] = beta * p[3 * i + j] - g[3 * i + j]; @@ -335,8 +335,7 @@ void MinSpinOSO_CG::advance_spins() double **sp = atom->sp; double **fm = atom->fm; double tdampx, tdampy, tdampz; - // double f[3]; // upper triag. part of skew-symm. matr. to be exponented - double rot_mat[9]; // exponential of a + double rot_mat[9]; // exponential of matrix made of search direction double s_new[3]; // loop on all spins on proc. diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h index fa0b591c21..a2ecf53e55 100644 --- a/src/SPIN/min_spin_oso_cg.h +++ b/src/SPIN/min_spin_oso_cg.h @@ -37,7 +37,7 @@ public: double evaluate_dt(); void advance_spins(); double fmnorm_sqr(); - void calc_gradients(double); + void calc_gradient(double); void calc_search_direction(int); private: @@ -52,7 +52,7 @@ private: double *spvec; // variables for atomic dof, as 1d vector double *fmvec; // variables for atomic dof, as 1d vector - double *g_old; // gradient vector + double *g_old; // gradient vector at previous iteration double *g; // gradient vector double *p; // search direction vector -- GitLab From 3e8ab7cbb00f42745794afa5205ed4cafbea24f6 Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 27 Jun 2019 15:15:57 -0600 Subject: [PATCH 035/487] Commit JT 062719 - cleaned code and setup LAMMPS format and indentation - added src/min_spin_oso_cg.h/cpp to .gitignore --- src/.gitignore | 2 + src/SPIN/min_spin_oso_cg.cpp | 356 ++++++++++++++++++----------------- src/SPIN/min_spin_oso_cg.h | 23 ++- 3 files changed, 201 insertions(+), 180 deletions(-) diff --git a/src/.gitignore b/src/.gitignore index c79c958e6d..0d802981f9 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -161,6 +161,8 @@ /fix_setforce_spin.h /min_spin.cpp /min_spin.h +/min_spin_oso_cg.cpp +/min_spin_oso_cg.h /neb_spin.cpp /neb_spin.h /pair_spin.cpp diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 9c084d9684..c09d12dbc8 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -12,9 +12,13 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL), Aleksei Ivanov (UI) + Contributing authors: Aleksei Ivanov (UI) + Julien Tranchida (SNL) Please cite the related publication: + Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust + Algorithm for the Minimisation of the Energy of Spin Systems. arXiv + preprint arXiv:1904.02669. ------------------------------------------------------------------------- */ #include @@ -24,6 +28,7 @@ #include "min_spin_oso_cg.h" #include "universe.h" #include "atom.h" +#include "citeme.h" #include "force.h" #include "update.h" #include "output.h" @@ -36,30 +41,40 @@ using namespace LAMMPS_NS; using namespace MathConst; +static const char cite_minstyle_spin_oso_cg[] = + "min_style spin/oso_cg command:\n\n" + "@article{ivanov2019fast,\n" + "title={Fast and Robust Algorithm for the Minimisation of the Energy of " + "Spin Systems},\n" + "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n" + "journal={arXiv preprint arXiv:1904.02669},\n" + "year={2019}\n" + "}\n\n"; + // EPS_ENERGY = minimum normalization for energy tolerance #define EPS_ENERGY 1.0e-8 #define DELAYSTEP 5 -void vm3(const double *m, const double *v, double *out); -void rodrigues_rotation(const double *upp_tr, double *out); /* ---------------------------------------------------------------------- */ -MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : Min(lmp) {} +MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : Min(lmp) { + if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg); +} /* ---------------------------------------------------------------------- */ void MinSpinOSO_CG::init() { - alpha_damp = 1.0; - discrete_factor = 10.0; + alpha_damp = 1.0; + discrete_factor = 10.0; - Min::init(); + Min::init(); - dts = dt = update->dt; - last_negative = update->ntimestep; + dts = dt = update->dt; + last_negative = update->ntimestep; } /* ---------------------------------------------------------------------- */ @@ -121,34 +136,34 @@ void MinSpinOSO_CG::reset_vectors() int MinSpinOSO_CG::iterate(int maxiter) { - bigint ntimestep; - double fmdotfm; - int flag, flagall; + bigint ntimestep; + double fmdotfm; + int flag, flagall; - // not sure it is best place to allocate memory - int nlocal = atom->nlocal; - g = (double *) calloc(3*nlocal, sizeof(double)); - p = (double *) calloc(3*nlocal, sizeof(double)); - g_old = (double *) calloc(3*nlocal, sizeof(double)); - - for (int iter = 0; iter < maxiter; iter++) { + // not sure it is best place to allocate memory + int nlocal = atom->nlocal; + g = (double *) calloc(3*nlocal, sizeof(double)); + p = (double *) calloc(3*nlocal, sizeof(double)); + g_old = (double *) calloc(3*nlocal, sizeof(double)); + for (int iter = 0; iter < maxiter; iter++) { + if (timer->check_timeout(niter)) return TIMEOUT; - + ntimestep = ++update->ntimestep; niter++; - + // optimize timestep accross processes / replicas // need a force calculation for timestep optimization - + energy_force(0); dts = evaluate_dt(); - + calc_gradient(dts); calc_search_direction(iter); advance_spins(); - + eprevious = ecurrent; ecurrent = energy_force(0); neval++; @@ -156,7 +171,7 @@ int MinSpinOSO_CG::iterate(int maxiter) //// energy tolerance criterion //// only check after DELAYSTEP elapsed since velocties reset to 0 //// sync across replicas if running multi-replica minimization - + if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) { if (update->multireplica == 0) { if (fabs(ecurrent-eprevious) < @@ -196,9 +211,9 @@ int MinSpinOSO_CG::iterate(int maxiter) } } - free(p); - free(g); - free(g_old); + free(p); + free(g); + free(g_old); return MAXITER; } @@ -254,76 +269,80 @@ double MinSpinOSO_CG::evaluate_dt() void MinSpinOSO_CG::calc_gradient(double dts) { - int nlocal = atom->nlocal; - double **sp = atom->sp; - double **fm = atom->fm; - double tdampx, tdampy, tdampz; - // loop on all spins on proc. - - for (int i = 0; i < nlocal; i++) { - - // calc. damping torque - tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); - tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); - tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); + int nlocal = atom->nlocal; + double **sp = atom->sp; + double **fm = atom->fm; + double tdampx, tdampy, tdampz; + + // loop on all spins on proc. - // calculate gradients - g[3 * i + 0] = -tdampz * dts; - g[3 * i + 1] = tdampy * dts; - g[3 * i + 2] = -tdampx * dts; - } + for (int i = 0; i < nlocal; i++) { + + // calc. damping torque + + tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); + tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); + tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); + + // calculate gradients + + g[3 * i + 0] = -tdampz * dts; + g[3 * i + 1] = tdampy * dts; + g[3 * i + 2] = -tdampx * dts; + } } +/* ---------------------------------------------------------------------- + search direction +---------------------------------------------------------------------- */ + void MinSpinOSO_CG::calc_search_direction(int iter) { - int nlocal = atom->nlocal; - double g2old = 0.0; - double g2 = 0.0; - double beta = 0.0; - - double g2_global= 0.0; - double g2old_global= 0.0; - - // for some reason on a second iteration g_old = 0 - // so we make two iterations as steepest descent - if (iter <= 2 || iter % 5 == 0){ - // steepest descent direction - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++){ - p[3 * i + j] = -g[3 * i + j]; - g_old[3 * i + j] = g[3 * i + j]; - } - } - } else{ - // conjugate direction - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++){ - g2old += g_old[3 * i + j] * g_old[3 * i + j]; - g2 += g[3 * i + j] * g[3 * i + j]; - - } - } - - // now we need to collect/broadcast beta on this replica - // different replica can have different beta for now. - // need to check what is beta for GNEB - MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world); - MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world); - - beta = g2_global / g2old_global; - - // calculate conjugate direction - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++){ - p[3 * i + j] = beta * p[3 * i + j] - g[3 * i + j]; - g_old[3 * i + j] = g[3 * i + j]; - } - } + int nlocal = atom->nlocal; + double g2old = 0.0; + double g2 = 0.0; + double beta = 0.0; + + double g2_global= 0.0; + double g2old_global= 0.0; + // for some reason on a second iteration g_old = 0 + // so we make two iterations as steepest descent + + if (iter <= 2 || iter % 5 == 0){ // steepest descent direction + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++){ + p[3 * i + j] = -g[3 * i + j]; + g_old[3 * i + j] = g[3 * i + j]; + } + } + } else { // conjugate direction + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++){ + g2old += g_old[3 * i + j] * g_old[3 * i + j]; + g2 += g[3 * i + j] * g[3 * i + j]; + } } -} + // now we need to collect/broadcast beta on this replica + // different replica can have different beta for now. + // need to check what is beta for GNEB + + MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world); + beta = g2_global / g2old_global; + + // calculate conjugate direction + + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++){ + p[3 * i + j] = beta * p[3 * i + j] - g[3 * i + j]; + g_old[3 * i + j] = g[3 * i + j]; + } + } + } +} /* ---------------------------------------------------------------------- rotation of spins along the search direction @@ -341,14 +360,15 @@ void MinSpinOSO_CG::advance_spins() // loop on all spins on proc. for (int i = 0; i < nlocal; i++) { - rodrigues_rotation(p + 3 * i, rot_mat); - // rotate spins - vm3(rot_mat, sp[i], s_new); - sp[i][0] = s_new[0]; - sp[i][1] = s_new[1]; - sp[i][2] = s_new[2]; + rodrigues_rotation(p + 3 * i, rot_mat); + + // rotate spins + + vm3(rot_mat, sp[i], s_new); + sp[i][0] = s_new[0]; + sp[i][1] = s_new[1]; + sp[i][2] = s_new[2]; } - } /* ---------------------------------------------------------------------- @@ -384,86 +404,82 @@ double MinSpinOSO_CG::fmnorm_sqr() return norm2_sqr; } +/* ---------------------------------------------------------------------- + calculate 3x3 matrix exponential using Rodrigues' formula + (R. Murray, Z. Li, and S. Shankar Sastry, + A Mathematical Introduction to + Robotic Manipulation (1994), p. 28 and 30). + + upp_tr - vector x, y, z so that one calculate + U = exp(A) with A= [[0, x, y], + [-x, 0, z], + [-y, -z, 0]] +------------------------------------------------------------------------- */ + +void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) +{ -void rodrigues_rotation(const double *upp_tr, double *out){ - - /*** - * calculate 3x3 matrix exponential using Rodrigues' formula - * (R. Murray, Z. Li, and S. Shankar Sastry, - * A Mathematical Introduction to - * Robotic Manipulation (1994), p. 28 and 30). - * - * upp_tr - vector x, y, z so that one calculate - * U = exp(A) with A= [[0, x, y], - * [-x, 0, z], - * [-y, -z, 0]] - ***/ - - - if (fabs(upp_tr[0]) < 1.0e-40 && - fabs(upp_tr[1]) < 1.0e-40 && - fabs(upp_tr[2]) < 1.0e-40){ - // if upp_tr is zero, return unity matrix - int k; - int m; - for(k = 0; k < 3; k++){ - for(m = 0; m < 3; m++){ - if (m == k) out[3 * k + m] = 1.0; - else out[3 * k + m] = 0.0; - } - } - return; + if (fabs(upp_tr[0]) < 1.0e-40 && + fabs(upp_tr[1]) < 1.0e-40 && + fabs(upp_tr[2]) < 1.0e-40){ + + // if upp_tr is zero, return unity matrix + for(int k = 0; k < 3; k++){ + for(int m = 0; m < 3; m++){ + if (m == k) out[3 * k + m] = 1.0; + else out[3 * k + m] = 0.0; + } } + return; + } - double theta = sqrt(upp_tr[0] * upp_tr[0] + - upp_tr[1] * upp_tr[1] + - upp_tr[2] * upp_tr[2]); - - double A = cos(theta); - double B = sin(theta); - double D = 1 - A; - double x = upp_tr[0]/theta; - double y = upp_tr[1]/theta; - double z = upp_tr[2]/theta; - - // diagonal elements of U - out[0] = A + z * z * D; - out[4] = A + y * y * D; - out[8] = A + x * x * D; - - // off diagonal of U - double s1 = -y * z *D; - double s2 = x * z * D; - double s3 = -x * y * D; - - double a1 = x * B; - double a2 = y * B; - double a3 = z * B; - - out[1] = s1 + a1; - out[3] = s1 - a1; - out[2] = s2 + a2; - out[6] = s2 - a2; - out[5] = s3 + a3; - out[7] = s3 - a3; + double theta = sqrt(upp_tr[0] * upp_tr[0] + + upp_tr[1] * upp_tr[1] + + upp_tr[2] * upp_tr[2]); + + double A = cos(theta); + double B = sin(theta); + double D = 1 - A; + double x = upp_tr[0]/theta; + double y = upp_tr[1]/theta; + double z = upp_tr[2]/theta; + + // diagonal elements of U + + out[0] = A + z * z * D; + out[4] = A + y * y * D; + out[8] = A + x * x * D; + + // off diagonal of U + + double s1 = -y * z *D; + double s2 = x * z * D; + double s3 = -x * y * D; + + double a1 = x * B; + double a2 = y * B; + double a3 = z * B; + + out[1] = s1 + a1; + out[3] = s1 - a1; + out[2] = s2 + a2; + out[6] = s2 - a2; + out[5] = s3 + a3; + out[7] = s3 - a3; } +/* ---------------------------------------------------------------------- + out = vector^T x m, + m -- 3x3 matrix , v -- 3-d vector +------------------------------------------------------------------------- */ -void vm3(const double *m, const double *v, double *out){ - /*** - * out = vector^T x m, - * m -- 3x3 matrix , v -- 3-d vector - ***/ - - int i; - int j; - - for(i = 0; i < 3; i++){ - out[i] *= 0.0; - for(j = 0; j < 3; j++){ - out[i] += *(m + 3 * j + i) * v[j]; - } +void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out) +{ + for(int i = 0; i < 3; i++){ + out[i] *= 0.0; + for(int j = 0; j < 3; j++){ + out[i] += *(m + 3 * j + i) * v[j]; } - + } } diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h index a2ecf53e55..8cff52431c 100644 --- a/src/SPIN/min_spin_oso_cg.h +++ b/src/SPIN/min_spin_oso_cg.h @@ -13,7 +13,7 @@ #ifdef MINIMIZE_CLASS -MinimizeStyle(spin_oso_cg, MinSpinOSO_CG) +MinimizeStyle(spin/oso_cg, MinSpinOSO_CG) #else @@ -27,8 +27,8 @@ namespace LAMMPS_NS { class MinSpinOSO_CG : public Min { public: - MinSpinOSO_CG(class LAMMPS *); //? - ~MinSpinOSO_CG() {} //? + MinSpinOSO_CG(class LAMMPS *); + ~MinSpinOSO_CG() {} void init(); void setup_style(); int modify_param(int, char **); @@ -46,15 +46,18 @@ private: double dt; double dts; - double alpha_damp; // damping for spin minimization - double discrete_factor; // factor for spin timestep evaluation + double alpha_damp; // damping for spin minimization + double discrete_factor; // factor for spin timestep evaluation - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector - double *g_old; // gradient vector at previous iteration - double *g; // gradient vector - double *p; // search direction vector + double *g_old; // gradient vector at previous iteration + double *g; // gradient vector + double *p; // search direction vector + + void vm3(const double *m, const double *v, double *out); + void rodrigues_rotation(const double *upp_tr, double *out); bigint last_negative; }; -- GitLab From 5c8e81241aba49399ef221bc841ccdc249cc08c1 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 28 Jun 2019 10:49:21 -0600 Subject: [PATCH 036/487] Commit JT 062819 - modified memory allocation --- src/SPIN/fix_nve_spin.h | 2 +- src/SPIN/min_spin_oso_cg.cpp | 90 ++++++++++++++++++++++-------------- src/SPIN/min_spin_oso_cg.h | 11 +++-- 3 files changed, 63 insertions(+), 40 deletions(-) diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 4800575c06..89cd617e0b 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -54,7 +54,7 @@ friend class PairSpin; double dtv, dtf, dts; // velocity, force, and spin timesteps - int nlocal_max; // max value of nlocal (for lists size) + int nlocal_max; // max value of nlocal (for size of lists) int pair_spin_flag; // magnetic pair flags int long_spin_flag; // magnetic long-range flag diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index c09d12dbc8..d6bca32a40 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -34,6 +34,7 @@ #include "output.h" #include "timer.h" #include "error.h" +#include "memory.h" #include "modify.h" #include "math_special.h" #include "math_const.h" @@ -60,8 +61,20 @@ static const char cite_minstyle_spin_oso_cg[] = /* ---------------------------------------------------------------------- */ -MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : Min(lmp) { +MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : + Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL) +{ if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg); + nlocal_max = 0; +} + +/* ---------------------------------------------------------------------- */ + +MinSpinOSO_CG::~MinSpinOSO_CG() +{ + memory->destroy(g_old); + memory->destroy(g_cur); + memory->destroy(p_s); } /* ---------------------------------------------------------------------- */ @@ -75,6 +88,13 @@ void MinSpinOSO_CG::init() dts = dt = update->dt; last_negative = update->ntimestep; + + // allocate tables + + nlocal_max = atom->nlocal; + memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s"); } /* ---------------------------------------------------------------------- */ @@ -134,17 +154,21 @@ void MinSpinOSO_CG::reset_vectors() minimization via damped spin dynamics ------------------------------------------------------------------------- */ +// g_old g_cur p_s + int MinSpinOSO_CG::iterate(int maxiter) { + int nlocal = atom->nlocal; bigint ntimestep; double fmdotfm; int flag, flagall; - // not sure it is best place to allocate memory - int nlocal = atom->nlocal; - g = (double *) calloc(3*nlocal, sizeof(double)); - p = (double *) calloc(3*nlocal, sizeof(double)); - g_old = (double *) calloc(3*nlocal, sizeof(double)); + if (nlocal_max < nlocal) { + nlocal_max = nlocal; + memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s"); + } for (int iter = 0; iter < maxiter; iter++) { @@ -211,10 +235,6 @@ int MinSpinOSO_CG::iterate(int maxiter) } } - free(p); - free(g); - free(g_old); - return MAXITER; } @@ -286,9 +306,9 @@ void MinSpinOSO_CG::calc_gradient(double dts) // calculate gradients - g[3 * i + 0] = -tdampz * dts; - g[3 * i + 1] = tdampy * dts; - g[3 * i + 2] = -tdampx * dts; + g_cur[3 * i + 0] = -tdampz * dts; + g_cur[3 * i + 1] = tdampy * dts; + g_cur[3 * i + 2] = -tdampx * dts; } } @@ -312,15 +332,15 @@ void MinSpinOSO_CG::calc_search_direction(int iter) if (iter <= 2 || iter % 5 == 0){ // steepest descent direction for (int i = 0; i < nlocal; i++) { for (int j = 0; j < 3; j++){ - p[3 * i + j] = -g[3 * i + j]; - g_old[3 * i + j] = g[3 * i + j]; + p_s[3 * i + j] = -g_cur[3 * i + j]; + g_old[3 * i + j] = g_cur[3 * i + j]; } } } else { // conjugate direction for (int i = 0; i < nlocal; i++) { for (int j = 0; j < 3; j++){ g2old += g_old[3 * i + j] * g_old[3 * i + j]; - g2 += g[3 * i + j] * g[3 * i + j]; + g2 += g_cur[3 * i + j] * g_cur[3 * i + j]; } } @@ -337,8 +357,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter) for (int i = 0; i < nlocal; i++) { for (int j = 0; j < 3; j++){ - p[3 * i + j] = beta * p[3 * i + j] - g[3 * i + j]; - g_old[3 * i + j] = g[3 * i + j]; + p_s[3 * i + j] = beta * p_s[3 * i + j] - g_cur[3 * i + j]; + g_old[3 * i + j] = g_cur[3 * i + j]; } } } @@ -360,7 +380,7 @@ void MinSpinOSO_CG::advance_spins() // loop on all spins on proc. for (int i = 0; i < nlocal; i++) { - rodrigues_rotation(p + 3 * i, rot_mat); + rodrigues_rotation(p_s + 3 * i, rot_mat); // rotate spins @@ -418,6 +438,8 @@ double MinSpinOSO_CG::fmnorm_sqr() void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) { + double theta,A,B,D,x,y,z; + double s1,s2,s3,a1,a2,a3; if (fabs(upp_tr[0]) < 1.0e-40 && fabs(upp_tr[1]) < 1.0e-40 && @@ -433,16 +455,16 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) return; } - double theta = sqrt(upp_tr[0] * upp_tr[0] + - upp_tr[1] * upp_tr[1] + - upp_tr[2] * upp_tr[2]); + theta = sqrt(upp_tr[0] * upp_tr[0] + + upp_tr[1] * upp_tr[1] + + upp_tr[2] * upp_tr[2]); - double A = cos(theta); - double B = sin(theta); - double D = 1 - A; - double x = upp_tr[0]/theta; - double y = upp_tr[1]/theta; - double z = upp_tr[2]/theta; + A = cos(theta); + B = sin(theta); + D = 1 - A; + x = upp_tr[0]/theta; + y = upp_tr[1]/theta; + z = upp_tr[2]/theta; // diagonal elements of U @@ -452,13 +474,13 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) // off diagonal of U - double s1 = -y * z *D; - double s2 = x * z * D; - double s3 = -x * y * D; + s1 = -y * z *D; + s2 = x * z * D; + s3 = -x * y * D; - double a1 = x * B; - double a2 = y * B; - double a3 = z * B; + a1 = x * B; + a2 = y * B; + a3 = z * B; out[1] = s1 + a1; out[3] = s1 - a1; diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h index 8cff52431c..a791754836 100644 --- a/src/SPIN/min_spin_oso_cg.h +++ b/src/SPIN/min_spin_oso_cg.h @@ -28,7 +28,7 @@ class MinSpinOSO_CG : public Min { public: MinSpinOSO_CG(class LAMMPS *); - ~MinSpinOSO_CG() {} + virtual ~MinSpinOSO_CG(); void init(); void setup_style(); int modify_param(int, char **); @@ -43,6 +43,7 @@ public: private: // global and spin timesteps + int nlocal_max; // max value of nlocal (for size of lists) double dt; double dts; @@ -53,11 +54,11 @@ private: double *fmvec; // variables for atomic dof, as 1d vector double *g_old; // gradient vector at previous iteration - double *g; // gradient vector - double *p; // search direction vector + double *g_cur; // current gradient vector + double *p_s; // search direction vector - void vm3(const double *m, const double *v, double *out); - void rodrigues_rotation(const double *upp_tr, double *out); + void vm3(const double *, const double *, double *); + void rodrigues_rotation(const double *, double *); bigint last_negative; }; -- GitLab From 61b12a09f2c3f81e520aa788721985f762d50ced Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 1 Jul 2019 08:01:11 +0000 Subject: [PATCH 037/487] added lbfgs --- src/SPIN/min_spin_oso_lbfgs.cpp | 577 ++++++++++++++++++++++++++++++++ src/SPIN/min_spin_oso_lbfgs.h | 73 ++++ 2 files changed, 650 insertions(+) create mode 100644 src/SPIN/min_spin_oso_lbfgs.cpp create mode 100644 src/SPIN/min_spin_oso_lbfgs.h diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp new file mode 100644 index 0000000000..f0a4fcbd87 --- /dev/null +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -0,0 +1,577 @@ +/* ---------------------------------------------------------------------- + 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: Aleksei Ivanov (UI) + Julien Tranchida (SNL) + + Please cite the related publication: + Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust + Algorithm for the Minimisation of the Energy of Spin Systems. arXiv + preprint arXiv:1904.02669. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "min_spin_oso_lbfgs.h" +#include "universe.h" +#include "atom.h" +#include "citeme.h" +#include "force.h" +#include "update.h" +#include "output.h" +#include "timer.h" +#include "error.h" +#include "modify.h" +#include "math_special.h" +#include "math_const.h" + +#include +using namespace std; + +using namespace LAMMPS_NS; +using namespace MathConst; + +static const char cite_minstyle_spin_oso_lbfgs[] = + "min_style spin/oso_lbfgs command:\n\n" + "@article{ivanov2019fast,\n" + "title={Fast and Robust Algorithm for the Minimisation of the Energy of " + "Spin Systems},\n" + "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n" + "journal={arXiv preprint arXiv:1904.02669},\n" + "year={2019}\n" + "}\n\n"; + +// EPS_ENERGY = minimum normalization for energy tolerance + +#define EPS_ENERGY 1.0e-8 + +#define DELAYSTEP 5 + + +/* ---------------------------------------------------------------------- */ + +MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) : Min(lmp) { + if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs); +} + +/* ---------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS::init() +{ + alpha_damp = 1.0; + discrete_factor = 10.0; + num_mem = 3; + + Min::init(); + + dts = dt = update->dt; + last_negative = update->ntimestep; +} + +/* ---------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS::setup_style() +{ + double **v = atom->v; + int nlocal = atom->nlocal; + + // check if the atom/spin style is defined + + if (!atom->sp_flag) + error->all(FLERR,"min/spin_oso_lbfgs requires atom/spin style"); + + for (int i = 0; i < nlocal; i++) + v[i][0] = v[i][1] = v[i][2] = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +int MinSpinOSO_LBFGS::modify_param(int narg, char **arg) +{ + if (strcmp(arg[0],"alpha_damp") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + alpha_damp = force->numeric(FLERR,arg[1]); + return 2; + } + if (strcmp(arg[0],"discrete_factor") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + discrete_factor = force->numeric(FLERR,arg[1]); + return 2; + } + return 0; +} + +/* ---------------------------------------------------------------------- + set current vector lengths and pointers + called after atoms have migrated +------------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS::reset_vectors() +{ + // atomic dof + + // size sp is 4N vector + nvec = 4 * atom->nlocal; + if (nvec) spvec = atom->sp[0]; + + nvec = 3 * atom->nlocal; + if (nvec) fmvec = atom->fm[0]; + + if (nvec) xvec = atom->x[0]; + if (nvec) fvec = atom->f[0]; +} + +/* ---------------------------------------------------------------------- + minimization via damped spin dynamics +------------------------------------------------------------------------- */ + +int MinSpinOSO_LBFGS::iterate(int maxiter) +{ + bigint ntimestep; + double fmdotfm; + int flag, flagall; + + // not sure it is best place to allocate memory + int nlocal = atom->nlocal; + g = (double *) calloc(3*nlocal, sizeof(double)); + p = (double *) calloc(3*nlocal, sizeof(double)); + g_old = (double *) calloc(3*nlocal, sizeof(double)); + rho = (double *) calloc(num_mem, sizeof(double)); + ds = (double **) calloc(num_mem, sizeof(double *)); + dy = (double **) calloc(num_mem, sizeof(double *)); + for (int k = 0; k < num_mem; k++){ + ds[k] = (double *) calloc(3*nlocal, sizeof(double)); + dy[k] = (double *) calloc(3*nlocal, sizeof(double)); + } + + for (int iter = 0; iter < maxiter; iter++) { + + if (timer->check_timeout(niter)) + return TIMEOUT; + + ntimestep = ++update->ntimestep; + niter++; + + // optimize timestep accross processes / replicas + // need a force calculation for timestep optimization + + energy_force(0); + // dts = evaluate_dt(); + // dts = 1.0; + calc_gradient(1.0); + calc_search_direction(iter); + advance_spins(); + + eprevious = ecurrent; + ecurrent = energy_force(0); + neval++; + + //// energy tolerance criterion + //// only check after DELAYSTEP elapsed since velocties reset to 0 + //// sync across replicas if running multi-replica minimization + + if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) { + if (update->multireplica == 0) { + if (fabs(ecurrent-eprevious) < + update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) + return ETOL; + } else { + if (fabs(ecurrent-eprevious) < + update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) + flag = 0; + else flag = 1; + MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld); + if (flagall == 0) return ETOL; + } + } + + // magnetic torque tolerance criterion + // sync across replicas if running multi-replica minimization + + if (update->ftol > 0.0) { + fmdotfm = fmnorm_sqr(); + if (update->multireplica == 0) { + if (fmdotfm < update->ftol*update->ftol) return FTOL; + } else { + if (fmdotfm < update->ftol*update->ftol) flag = 0; + else flag = 1; + MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld); + if (flagall == 0) return FTOL; + } + } + + // output for thermo, dump, restart files + + if (output->next == ntimestep) { + timer->stamp(); + output->write(ntimestep); + timer->stamp(Timer::OUTPUT); + } + } + + free(p); + free(g); + free(g_old); + for (int k = 0; k < num_mem; k++){ + free(ds[k]); + free(dy[k]); + } + free(ds); + free(dy); + free(rho); + + return MAXITER; +} + +/* ---------------------------------------------------------------------- + evaluate max timestep +---------------------------------------------------------------------- */ + +double MinSpinOSO_LBFGS::evaluate_dt() +{ + double dtmax; + double fmsq; + double fmaxsqone,fmaxsqloc,fmaxsqall; + int nlocal = atom->nlocal; + double **fm = atom->fm; + + // finding max fm on this proc. + + fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; + for (int i = 0; i < nlocal; i++) { + fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2]; + fmaxsqone = MAX(fmaxsqone,fmsq); + } + + // finding max fm on this replica + + fmaxsqloc = fmaxsqone; + MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); + + // finding max fm over all replicas, if necessary + // this communicator would be invalid for multiprocess replicas + + fmaxsqall = fmaxsqloc; + if (update->multireplica == 1) { + fmaxsqall = fmaxsqloc; + MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); + } + + if (fmaxsqall == 0.0) + error->all(FLERR,"Incorrect fmaxsqall calculation"); + + // define max timestep by dividing by the + // inverse of max frequency by discrete_factor + + dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall)); + + return dtmax; +} + +/* ---------------------------------------------------------------------- + calculate gradients +---------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS::calc_gradient(double dts) +{ + int nlocal = atom->nlocal; + double **sp = atom->sp; + double **fm = atom->fm; + double tdampx, tdampy, tdampz; + + // loop on all spins on proc. + + for (int i = 0; i < nlocal; i++) { + + // calc. damping torque + + tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); + tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); + tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); + + // calculate gradients + + g[3 * i + 0] = -tdampz * dts; + g[3 * i + 1] = tdampy * dts; + g[3 * i + 2] = -tdampx * dts; + } +} + +/* ---------------------------------------------------------------------- + search direction +---------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS::calc_search_direction(int iter) +{ + int nlocal = atom->nlocal; + + double dyds = 0.0; + double sq = 0.0; + double yy = 0.0; + double yr = 0.0; + double beta = 0.0; + + double dyds_global = 0.0; + double sq_global = 0.0; + double yy_global = 0.0; + double yr_global = 0.0; + double beta_global = 0.0; + + int m_index = iter % num_mem; // memory index + int c_ind = 0; + double *q; + double *alpha; + + q = (double *) calloc(3*nlocal, sizeof(double)); + alpha = (double *) calloc(num_mem, sizeof(double)); + + // for some reason on a second iteration g_old = 0 + // so we make two iterations as steepest descent + + if (iter == 0){ // steepest descent direction + for (int i = 0; i < 3 * nlocal; i++) { + p[i] = -g[i]; + g_old[i] = g[i]; + ds[m_index][i] = 0.0; + dy[m_index][i] = 0.0; + + } + } else { + dyds = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + ds[m_index][i] = p[i]; + dy[m_index][i] = g[i] - g_old[i]; + dyds += ds[m_index][i] * dy[m_index][i]; + } +// MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); + if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds; + else rho[m_index] = 1.0e60; + + // set the q vector + + for (int i = 0; i < 3 * nlocal; i++) { + q[i] = g[i]; + } + + // loop over last m indecies + for(int k = num_mem - 1; k > -1; k--) { + // this loop should run from the newest memory to the oldest one. + + c_ind = (k + m_index + 1) % num_mem; + + // dot product between dg and q + + sq = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + sq += ds[c_ind][i] * q[i]; + } + + // update alpha + + alpha[c_ind] = rho[c_ind] * sq; + + // update q + + for (int i = 0; i < 3 * nlocal; i++) { + q[i] -= alpha[c_ind] * dy[c_ind][i]; + } + } + + // dot product between dg with itself + yy = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + yy += dy[m_index][i] * dy[m_index][i]; + } + + // calculate now search direction + + if (fabs(yy) > 1.0e-60) { + for (int i = 0; i < 3 * nlocal; i++) { + p[i] = q[i] / (rho[m_index] * yy); + } + }else{ + for (int i = 0; i < 3 * nlocal; i++) { + p[i] = q[i] * 1.0e60; + } + } + + for (int k = 0; k < num_mem; k++){ + // this loop should run from the oldest memory to the newest one. + + if (iter < num_mem) c_ind = k; + else c_ind = (k + m_index + 1) % num_mem; + + // dot product between p and da + yr = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + yr += dy[c_ind][i] * p[i]; + } + + beta = rho[c_ind] * yr; + for (int i = 0; i < 3 * nlocal; i++) { + p[i] += ds[c_ind][i] * (alpha[c_ind] - beta); + } + } + for (int i = 0; i < 3 * nlocal; i++) { + p[i] = -1.0 * p[i]; + g_old[i] = g[i]; + } + } + + free(q); + free(alpha); + +} + +/* ---------------------------------------------------------------------- + rotation of spins along the search direction +---------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS::advance_spins() +{ + int nlocal = atom->nlocal; + double **sp = atom->sp; + double **fm = atom->fm; + double tdampx, tdampy, tdampz; + double rot_mat[9]; // exponential of matrix made of search direction + double s_new[3]; + + // loop on all spins on proc. + + for (int i = 0; i < nlocal; i++) { + rodrigues_rotation(p + 3 * i, rot_mat); + + // rotate spins + + vm3(rot_mat, sp[i], s_new); + sp[i][0] = s_new[0]; + sp[i][1] = s_new[1]; + sp[i][2] = s_new[2]; + } +} + +/* ---------------------------------------------------------------------- + compute and return ||mag. torque||_2^2 +------------------------------------------------------------------------- */ + +double MinSpinOSO_LBFGS::fmnorm_sqr() +{ + int nlocal = atom->nlocal; + double tx,ty,tz; + double **sp = atom->sp; + double **fm = atom->fm; + + // calc. magnetic torques + + double local_norm2_sqr = 0.0; + for (int i = 0; i < nlocal; i++) { + tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); + ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); + tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); + + local_norm2_sqr += tx*tx + ty*ty + tz*tz; + } + + // no extra atom calc. for spins + + if (nextra_atom) + error->all(FLERR,"extra atom option not available yet"); + + double norm2_sqr = 0.0; + MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world); + + return norm2_sqr; +} + +/* ---------------------------------------------------------------------- + calculate 3x3 matrix exponential using Rodrigues' formula + (R. Murray, Z. Li, and S. Shankar Sastry, + A Mathematical Introduction to + Robotic Manipulation (1994), p. 28 and 30). + + upp_tr - vector x, y, z so that one calculate + U = exp(A) with A= [[0, x, y], + [-x, 0, z], + [-y, -z, 0]] +------------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out) +{ + + if (fabs(upp_tr[0]) < 1.0e-40 && + fabs(upp_tr[1]) < 1.0e-40 && + fabs(upp_tr[2]) < 1.0e-40){ + + // if upp_tr is zero, return unity matrix + for(int k = 0; k < 3; k++){ + for(int m = 0; m < 3; m++){ + if (m == k) out[3 * k + m] = 1.0; + else out[3 * k + m] = 0.0; + } + } + return; + } + + double theta = sqrt(upp_tr[0] * upp_tr[0] + + upp_tr[1] * upp_tr[1] + + upp_tr[2] * upp_tr[2]); + + double A = cos(theta); + double B = sin(theta); + double D = 1 - A; + double x = upp_tr[0]/theta; + double y = upp_tr[1]/theta; + double z = upp_tr[2]/theta; + + // diagonal elements of U + + out[0] = A + z * z * D; + out[4] = A + y * y * D; + out[8] = A + x * x * D; + + // off diagonal of U + + double s1 = -y * z *D; + double s2 = x * z * D; + double s3 = -x * y * D; + + double a1 = x * B; + double a2 = y * B; + double a3 = z * B; + + out[1] = s1 + a1; + out[3] = s1 - a1; + out[2] = s2 + a2; + out[6] = s2 - a2; + out[5] = s3 + a3; + out[7] = s3 - a3; + +} + +/* ---------------------------------------------------------------------- + out = vector^T x m, + m -- 3x3 matrix , v -- 3-d vector +------------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out) +{ + for(int i = 0; i < 3; i++){ + out[i] *= 0.0; + for(int j = 0; j < 3; j++){ + out[i] += *(m + 3 * j + i) * v[j]; + } + } +} diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h new file mode 100644 index 0000000000..0a06824382 --- /dev/null +++ b/src/SPIN/min_spin_oso_lbfgs.h @@ -0,0 +1,73 @@ +/* -*- 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 MINIMIZE_CLASS + +MinimizeStyle(spin/oso_lbfgs, MinSpinOSO_LBFGS) + +#else + +#ifndef LMP_MIN_SPIN_OSO_LBFGS_H +#define LMP_MIN_SPIN_OSO_LBFGS_H + +#include "min.h" + +namespace LAMMPS_NS { + +class MinSpinOSO_LBFGS : public Min { + +public: + MinSpinOSO_LBFGS(class LAMMPS *); + ~MinSpinOSO_LBFGS() {} + void init(); + void setup_style(); + int modify_param(int, char **); + void reset_vectors(); + int iterate(int); + double evaluate_dt(); + void advance_spins(); + double fmnorm_sqr(); + void calc_gradient(double); + void calc_search_direction(int); + +private: + // global and spin timesteps + + double dt; + double dts; + + double alpha_damp; // damping for spin minimization + double discrete_factor; // factor for spin timestep evaluation + + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + + double *g; // gradient vector + double *g_old; // gradient vector at previous step + double *p; // search direction vector + double **ds; // change in rotation matrix between two iterations, da + double **dy; // change in gradients between two iterations, dg + double *rho; // estimation of curvature + int num_mem; // number of stored steps + + + void vm3(const double *m, const double *v, double *out); + void rodrigues_rotation(const double *upp_tr, double *out); + + bigint last_negative; +}; + +} + +#endif +#endif -- GitLab From 89ecd5d9f9e3daa9fb62430a883e896c3c5235e1 Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 1 Jul 2019 08:35:41 +0000 Subject: [PATCH 038/487] get rid off double loops in cg --- src/SPIN/min_spin_oso_cg.cpp | 30 +++++++++++------------------- 1 file changed, 11 insertions(+), 19 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index d6bca32a40..0c628f7567 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -329,19 +329,15 @@ void MinSpinOSO_CG::calc_search_direction(int iter) // for some reason on a second iteration g_old = 0 // so we make two iterations as steepest descent - if (iter <= 2 || iter % 5 == 0){ // steepest descent direction - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++){ - p_s[3 * i + j] = -g_cur[3 * i + j]; - g_old[3 * i + j] = g_cur[3 * i + j]; - } + if (iter == 0 || iter % 5 == 0){ // steepest descent direction + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = -g_cur[i]; + g_old[i] = g_cur[i]; } } else { // conjugate direction - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++){ - g2old += g_old[3 * i + j] * g_old[3 * i + j]; - g2 += g_cur[3 * i + j] * g_cur[3 * i + j]; - } + for (int i = 0; i < 3 * nlocal; i++) { + g2old += g_old[i] * g_old[i]; + g2 += g_cur[i] * g_cur[i]; } // now we need to collect/broadcast beta on this replica @@ -355,11 +351,9 @@ void MinSpinOSO_CG::calc_search_direction(int iter) // calculate conjugate direction - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++){ - p_s[3 * i + j] = beta * p_s[3 * i + j] - g_cur[3 * i + j]; - g_old[3 * i + j] = g_cur[3 * i + j]; - } + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = beta * p_s[i] - g_cur[i]; + g_old[i] = g_cur[i]; } } } @@ -385,9 +379,7 @@ void MinSpinOSO_CG::advance_spins() // rotate spins vm3(rot_mat, sp[i], s_new); - sp[i][0] = s_new[0]; - sp[i][1] = s_new[1]; - sp[i][2] = s_new[2]; + for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; } } -- GitLab From 0f2997533a258ca0869c57ca3c67b309b1d538d7 Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 1 Jul 2019 08:36:44 +0000 Subject: [PATCH 039/487] get rid off double loops in cg --- src/SPIN/min_spin_oso_cg.cpp | 29 ++++++++++------------------- 1 file changed, 10 insertions(+), 19 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index d6bca32a40..5ea5ad8b6d 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -326,22 +326,15 @@ void MinSpinOSO_CG::calc_search_direction(int iter) double g2_global= 0.0; double g2old_global= 0.0; - // for some reason on a second iteration g_old = 0 - // so we make two iterations as steepest descent - - if (iter <= 2 || iter % 5 == 0){ // steepest descent direction - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++){ - p_s[3 * i + j] = -g_cur[3 * i + j]; - g_old[3 * i + j] = g_cur[3 * i + j]; - } + if (iter == 0 || iter % 5 == 0){ // steepest descent direction + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = -g_cur[i]; + g_old[i] = g_cur[i]; } } else { // conjugate direction - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++){ - g2old += g_old[3 * i + j] * g_old[3 * i + j]; - g2 += g_cur[3 * i + j] * g_cur[3 * i + j]; - } + for (int i = 0; i < 3 * nlocal; i++) { + g2old += g_old[i] * g_old[i]; + g2 += g_cur[i] * g_cur[i]; } // now we need to collect/broadcast beta on this replica @@ -355,11 +348,9 @@ void MinSpinOSO_CG::calc_search_direction(int iter) // calculate conjugate direction - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++){ - p_s[3 * i + j] = beta * p_s[3 * i + j] - g_cur[3 * i + j]; - g_old[3 * i + j] = g_cur[3 * i + j]; - } + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = beta * p_s[i] - g_cur[i]; + g_old[i] = g_cur[i]; } } } -- GitLab From 5f74f6ddfa9aac318a00c17e1afd59f5d3438f15 Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 1 Jul 2019 08:38:44 +0000 Subject: [PATCH 040/487] delete irrelevant comment --- src/SPIN/min_spin_oso_cg.cpp | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 0c628f7567..4449832f54 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -326,9 +326,6 @@ void MinSpinOSO_CG::calc_search_direction(int iter) double g2_global= 0.0; double g2old_global= 0.0; - // for some reason on a second iteration g_old = 0 - // so we make two iterations as steepest descent - if (iter == 0 || iter % 5 == 0){ // steepest descent direction for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = -g_cur[i]; -- GitLab From 6a2a4d5cfb00c51de71e4f59288a73b739cb2da9 Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 1 Jul 2019 08:58:31 +0000 Subject: [PATCH 041/487] parallelisation of lbfgs --- src/SPIN/min_spin_oso_lbfgs.cpp | 23 +++++++++++++---------- 1 file changed, 13 insertions(+), 10 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index f0a4fcbd87..f21245899b 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -356,8 +356,8 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) dy[m_index][i] = g[i] - g_old[i]; dyds += ds[m_index][i] * dy[m_index][i]; } -// MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); - if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds; + MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); + if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; else rho[m_index] = 1.0e60; // set the q vector @@ -378,10 +378,11 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) for (int i = 0; i < 3 * nlocal; i++) { sq += ds[c_ind][i] * q[i]; } + MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world); // update alpha - alpha[c_ind] = rho[c_ind] * sq; + alpha[c_ind] = rho[c_ind] * sq_global; // update q @@ -395,12 +396,13 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) for (int i = 0; i < 3 * nlocal; i++) { yy += dy[m_index][i] * dy[m_index][i]; } + MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world); - // calculate now search direction + // calculate now search direction - if (fabs(yy) > 1.0e-60) { + if (fabs(yy_global) > 1.0e-60) { for (int i = 0; i < 3 * nlocal; i++) { - p[i] = q[i] / (rho[m_index] * yy); + p[i] = q[i] / (rho[m_index] * yy_global); } }else{ for (int i = 0; i < 3 * nlocal; i++) { @@ -419,8 +421,9 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) for (int i = 0; i < 3 * nlocal; i++) { yr += dy[c_ind][i] * p[i]; } + MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world); - beta = rho[c_ind] * yr; + beta = rho[c_ind] * yr_global; for (int i = 0; i < 3 * nlocal; i++) { p[i] += ds[c_ind][i] * (alpha[c_ind] - beta); } @@ -514,7 +517,7 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out) if (fabs(upp_tr[0]) < 1.0e-40 && fabs(upp_tr[1]) < 1.0e-40 && fabs(upp_tr[2]) < 1.0e-40){ - + // if upp_tr is zero, return unity matrix for(int k = 0; k < 3; k++){ for(int m = 0; m < 3; m++){ @@ -537,13 +540,13 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out) double z = upp_tr[2]/theta; // diagonal elements of U - + out[0] = A + z * z * D; out[4] = A + y * y * D; out[8] = A + x * x * D; // off diagonal of U - + double s1 = -y * z *D; double s2 = x * z * D; double s3 = -x * y * D; -- GitLab From 0a0e85ac46b335e0df5242ee1b635a39adddc1a1 Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 1 Jul 2019 09:03:17 +0000 Subject: [PATCH 042/487] rodr. rot. as in cg --- src/SPIN/min_spin_oso_lbfgs.cpp | 38 +++++++++++++++++---------------- 1 file changed, 20 insertions(+), 18 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index f21245899b..d200e07f4a 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -513,6 +513,8 @@ double MinSpinOSO_LBFGS::fmnorm_sqr() void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out) { + double theta,A,B,D,x,y,z; + double s1,s2,s3,a1,a2,a3; if (fabs(upp_tr[0]) < 1.0e-40 && fabs(upp_tr[1]) < 1.0e-40 && @@ -521,23 +523,23 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out) // if upp_tr is zero, return unity matrix for(int k = 0; k < 3; k++){ for(int m = 0; m < 3; m++){ - if (m == k) out[3 * k + m] = 1.0; - else out[3 * k + m] = 0.0; - } + if (m == k) out[3 * k + m] = 1.0; + else out[3 * k + m] = 0.0; + } } return; } - double theta = sqrt(upp_tr[0] * upp_tr[0] + - upp_tr[1] * upp_tr[1] + - upp_tr[2] * upp_tr[2]); + theta = sqrt(upp_tr[0] * upp_tr[0] + + upp_tr[1] * upp_tr[1] + + upp_tr[2] * upp_tr[2]); - double A = cos(theta); - double B = sin(theta); - double D = 1 - A; - double x = upp_tr[0]/theta; - double y = upp_tr[1]/theta; - double z = upp_tr[2]/theta; + A = cos(theta); + B = sin(theta); + D = 1 - A; + x = upp_tr[0]/theta; + y = upp_tr[1]/theta; + z = upp_tr[2]/theta; // diagonal elements of U @@ -547,13 +549,13 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out) // off diagonal of U - double s1 = -y * z *D; - double s2 = x * z * D; - double s3 = -x * y * D; + s1 = -y * z *D; + s2 = x * z * D; + s3 = -x * y * D; - double a1 = x * B; - double a2 = y * B; - double a3 = z * B; + a1 = x * B; + a2 = y * B; + a3 = z * B; out[1] = s1 + a1; out[3] = s1 - a1; -- GitLab From 1d64d78f240b3bc8a26872ba1cb78b5a83772b45 Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 1 Jul 2019 09:40:14 +0000 Subject: [PATCH 043/487] handle memory in a right way --- src/SPIN/min_spin_oso_lbfgs.cpp | 93 ++++++++++++++++++--------------- 1 file changed, 52 insertions(+), 41 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index d200e07f4a..1143786d73 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -34,13 +34,11 @@ #include "output.h" #include "timer.h" #include "error.h" +#include "memory.h" #include "modify.h" #include "math_special.h" #include "math_const.h" -#include -using namespace std; - using namespace LAMMPS_NS; using namespace MathConst; @@ -63,8 +61,23 @@ static const char cite_minstyle_spin_oso_lbfgs[] = /* ---------------------------------------------------------------------- */ -MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) : Min(lmp) { +MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) : + Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL) +{ if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs); + nlocal_max = 0; +} + +/* ---------------------------------------------------------------------- */ + +MinSpinOSO_LBFGS::~MinSpinOSO_LBFGS() +{ + memory->destroy(g_old); + memory->destroy(g_cur); + memory->destroy(p_s); + memory->destroy(ds); + memory->destroy(dy); + memory->destroy(rho); } /* ---------------------------------------------------------------------- */ @@ -79,6 +92,17 @@ void MinSpinOSO_LBFGS::init() dts = dt = update->dt; last_negative = update->ntimestep; + + // allocate tables + + nlocal_max = atom->nlocal; + memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs:p_s"); + memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho"); + memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds"); + memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy"); + } /* ---------------------------------------------------------------------- */ @@ -140,21 +164,19 @@ void MinSpinOSO_LBFGS::reset_vectors() int MinSpinOSO_LBFGS::iterate(int maxiter) { + int nlocal = atom->nlocal; bigint ntimestep; double fmdotfm; int flag, flagall; - // not sure it is best place to allocate memory - int nlocal = atom->nlocal; - g = (double *) calloc(3*nlocal, sizeof(double)); - p = (double *) calloc(3*nlocal, sizeof(double)); - g_old = (double *) calloc(3*nlocal, sizeof(double)); - rho = (double *) calloc(num_mem, sizeof(double)); - ds = (double **) calloc(num_mem, sizeof(double *)); - dy = (double **) calloc(num_mem, sizeof(double *)); - for (int k = 0; k < num_mem; k++){ - ds[k] = (double *) calloc(3*nlocal, sizeof(double)); - dy[k] = (double *) calloc(3*nlocal, sizeof(double)); + if (nlocal_max < nlocal) { + nlocal_max = nlocal; + memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s"); + memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho"); + memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds"); + memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy"); } for (int iter = 0; iter < maxiter; iter++) { @@ -222,17 +244,6 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) } } - free(p); - free(g); - free(g_old); - for (int k = 0; k < num_mem; k++){ - free(ds[k]); - free(dy[k]); - } - free(ds); - free(dy); - free(rho); - return MAXITER; } @@ -304,9 +315,9 @@ void MinSpinOSO_LBFGS::calc_gradient(double dts) // calculate gradients - g[3 * i + 0] = -tdampz * dts; - g[3 * i + 1] = tdampy * dts; - g[3 * i + 2] = -tdampx * dts; + g_cur[3 * i + 0] = -tdampz * dts; + g_cur[3 * i + 1] = tdampy * dts; + g_cur[3 * i + 2] = -tdampx * dts; } } @@ -343,8 +354,8 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) if (iter == 0){ // steepest descent direction for (int i = 0; i < 3 * nlocal; i++) { - p[i] = -g[i]; - g_old[i] = g[i]; + p_s[i] = -g_cur[i]; + g_old[i] = g_cur[i]; ds[m_index][i] = 0.0; dy[m_index][i] = 0.0; @@ -352,8 +363,8 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) } else { dyds = 0.0; for (int i = 0; i < 3 * nlocal; i++) { - ds[m_index][i] = p[i]; - dy[m_index][i] = g[i] - g_old[i]; + ds[m_index][i] = p_s[i]; + dy[m_index][i] = g_cur[i] - g_old[i]; dyds += ds[m_index][i] * dy[m_index][i]; } MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); @@ -363,7 +374,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) // set the q vector for (int i = 0; i < 3 * nlocal; i++) { - q[i] = g[i]; + q[i] = g_cur[i]; } // loop over last m indecies @@ -402,11 +413,11 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) if (fabs(yy_global) > 1.0e-60) { for (int i = 0; i < 3 * nlocal; i++) { - p[i] = q[i] / (rho[m_index] * yy_global); + p_s[i] = q[i] / (rho[m_index] * yy_global); } }else{ for (int i = 0; i < 3 * nlocal; i++) { - p[i] = q[i] * 1.0e60; + p_s[i] = q[i] * 1.0e60; } } @@ -419,18 +430,18 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) // dot product between p and da yr = 0.0; for (int i = 0; i < 3 * nlocal; i++) { - yr += dy[c_ind][i] * p[i]; + yr += dy[c_ind][i] * p_s[i]; } MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world); beta = rho[c_ind] * yr_global; for (int i = 0; i < 3 * nlocal; i++) { - p[i] += ds[c_ind][i] * (alpha[c_ind] - beta); + p_s[i] += ds[c_ind][i] * (alpha[c_ind] - beta); } } for (int i = 0; i < 3 * nlocal; i++) { - p[i] = -1.0 * p[i]; - g_old[i] = g[i]; + p_s[i] = -1.0 * p_s[i]; + g_old[i] = g_cur[i]; } } @@ -455,7 +466,7 @@ void MinSpinOSO_LBFGS::advance_spins() // loop on all spins on proc. for (int i = 0; i < nlocal; i++) { - rodrigues_rotation(p + 3 * i, rot_mat); + rodrigues_rotation(p_s + 3 * i, rot_mat); // rotate spins -- GitLab From 56c34e42670b7b2c079d462e480f17afe4508cb1 Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 1 Jul 2019 09:41:34 +0000 Subject: [PATCH 044/487] merge memory alloc for lbfgs --- src/SPIN/min_spin_oso_lbfgs.h | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h index 0a06824382..3aa326142c 100644 --- a/src/SPIN/min_spin_oso_lbfgs.h +++ b/src/SPIN/min_spin_oso_lbfgs.h @@ -28,7 +28,7 @@ class MinSpinOSO_LBFGS : public Min { public: MinSpinOSO_LBFGS(class LAMMPS *); - ~MinSpinOSO_LBFGS() {} + virtual ~MinSpinOSO_LBFGS(); void init(); void setup_style(); int modify_param(int, char **); @@ -43,6 +43,7 @@ public: private: // global and spin timesteps + int nlocal_max; // max value of nlocal (for size of lists) double dt; double dts; @@ -52,9 +53,9 @@ private: double *spvec; // variables for atomic dof, as 1d vector double *fmvec; // variables for atomic dof, as 1d vector - double *g; // gradient vector + double *g_cur; // current gradient vector double *g_old; // gradient vector at previous step - double *p; // search direction vector + double *p_s; // search direction vector double **ds; // change in rotation matrix between two iterations, da double **dy; // change in gradients between two iterations, dg double *rho; // estimation of curvature -- GitLab From 924c610ebe69ae10656cd9ba70cc05f2723c900f Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 1 Jul 2019 09:45:05 +0000 Subject: [PATCH 045/487] use for loop --- src/SPIN/min_spin_oso_lbfgs.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index 1143786d73..f3643168a4 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -471,9 +471,7 @@ void MinSpinOSO_LBFGS::advance_spins() // rotate spins vm3(rot_mat, sp[i], s_new); - sp[i][0] = s_new[0]; - sp[i][1] = s_new[1]; - sp[i][2] = s_new[2]; + for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; } } -- GitLab From 3cd1095dd83aa2b619000f04194e6f211ae2457a Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 1 Jul 2019 16:12:51 -0400 Subject: [PATCH 046/487] Add line for compute hma --- src/USER-MISC/README | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 219e19673d..18a3bfa629 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -30,6 +30,7 @@ compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013 compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017 compute entropy/atom, Pablo Piaggi (EPFL), pablo.piaggi at epfl.ch, 15 June 2018 +compute hma, Andrew Schultz & David Kofke (UB), ajs42 at buffalo.edu & kofke at buffalo.edu, 1 Jul 2019 compute pressure/cylinder, Cody K. Addington (NCSU), , 2 Oct 2018 compute stress/mop, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18 compute stress/mop/profile, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18 -- GitLab From ef1b62a42219652cce3750dea3cab3697e8bae26 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 1 Jul 2019 20:44:03 -0400 Subject: [PATCH 047/487] rename single2nd => single_hessian --- src/USER-MISC/compute_hma.cpp | 2 +- src/pair.cpp | 2 +- src/pair.h | 4 ++-- src/pair_lj_smooth_linear.cpp | 4 ++-- src/pair_lj_smooth_linear.h | 2 +- 5 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/USER-MISC/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp index 15cadbdd45..a14084b9ca 100644 --- a/src/USER-MISC/compute_hma.cpp +++ b/src/USER-MISC/compute_hma.cpp @@ -360,7 +360,7 @@ void ComputeHMA::compute_vector() if (rsq < cutsq[itype][jtype]) { double* jdr = deltaR[j]; double fforce, d2u[6]; - force->pair->single2nd(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u); + force->pair->single_hessian(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u); int m = 0; for (int k=0; k<3; k++) { double a = fac; diff --git a/src/pair.cpp b/src/pair.cpp index 61a75dd150..43fc9bc907 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -60,7 +60,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) comm_forward = comm_reverse = comm_reverse_off = 0; single_enable = 1; - single2nd_enable = 0; + single_hessian_enable = 0; restartinfo = 1; respa_enable = 0; one_coeff = 0; diff --git a/src/pair.h b/src/pair.h index 8d7362adba..d85b9af0c3 100644 --- a/src/pair.h +++ b/src/pair.h @@ -46,7 +46,7 @@ class Pair : protected Pointers { int comm_reverse_off; // size of reverse comm even if newton off int single_enable; // 1 if single() routine exists - int single2nd_enable; // 1 if single2nd() routine exists + int single_hessian_enable; // 1 if single_hessian() routine exists int restartinfo; // 1 if pair style writes restart info int respa_enable; // 1 if inner/middle/outer rRESPA routines int one_coeff; // 1 if allows only one coeff * * call @@ -151,7 +151,7 @@ class Pair : protected Pointers { void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]); - virtual double single2nd(int, int, int, int, + virtual double single_hessian(int, int, int, int, double, double[3], double, double, double& fforce, double d2u[6]) { fforce = 0.0; diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 0aa19570f2..3ebdda4143 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -31,7 +31,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) { - single2nd_enable = 1; + single_hessian_enable = 1; } /* ---------------------------------------------------------------------- */ @@ -349,7 +349,7 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, return factor_lj*philj; } -double PairLJSmoothLinear::single2nd(int /*i*/, int /*j*/, int itype, int jtype, double rsq, +double PairLJSmoothLinear::single_hessian(int /*i*/, int /*j*/, int itype, int jtype, double rsq, double delr[3], double factor_coul, double factor_lj, double &fforce, double d2u[6]) { diff --git a/src/pair_lj_smooth_linear.h b/src/pair_lj_smooth_linear.h index a43cbc23e2..7e26a7011e 100644 --- a/src/pair_lj_smooth_linear.h +++ b/src/pair_lj_smooth_linear.h @@ -38,7 +38,7 @@ class PairLJSmoothLinear : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); - double single2nd(int, int, int, int, double, double[3], double, double, double&, double[6]); + double single_hessian(int, int, int, int, double, double[3], double, double, double&, double[6]); protected: double cut_global; -- GitLab From 398f33d4072576e9237744f95709982c1e6c895a Mon Sep 17 00:00:00 2001 From: alxvov Date: Tue, 2 Jul 2019 16:36:06 +0000 Subject: [PATCH 048/487] added cubic line search --- src/SPIN/min_spin_oso_lbfgs_ls.cpp | 717 +++++++++++++++++++++++++++++ src/SPIN/min_spin_oso_lbfgs_ls.h | 84 ++++ 2 files changed, 801 insertions(+) create mode 100644 src/SPIN/min_spin_oso_lbfgs_ls.cpp create mode 100644 src/SPIN/min_spin_oso_lbfgs_ls.h diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp new file mode 100644 index 0000000000..f054755129 --- /dev/null +++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp @@ -0,0 +1,717 @@ +/* ---------------------------------------------------------------------- + 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: Aleksei Ivanov (UI) + Julien Tranchida (SNL) + + Please cite the related publication: + Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust + Algorithm for the Minimisation of the Energy of Spin Systems. arXiv + preprint arXiv:1904.02669. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "min_spin_oso_lbfgs_ls.h" +#include "universe.h" +#include "atom.h" +#include "citeme.h" +#include "force.h" +#include "update.h" +#include "output.h" +#include "timer.h" +#include "error.h" +#include "memory.h" +#include "modify.h" +#include "math_special.h" +#include "math_const.h" +#include + + +using namespace LAMMPS_NS; +using namespace MathConst; + +static const char cite_minstyle_spin_oso_lbfgs_ls[] = + "min_style spin/oso_lbfgs_ls command:\n\n" + "@article{ivanov2019fast,\n" + "title={Fast and Robust Algorithm for the Minimisation of the Energy of " + "Spin Systems},\n" + "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n" + "journal={arXiv preprint arXiv:1904.02669},\n" + "year={2019}\n" + "}\n\n"; + +// EPS_ENERGY = minimum normalization for energy tolerance + +#define EPS_ENERGY 1.0e-8 + +#define DELAYSTEP 5 + + +/* ---------------------------------------------------------------------- */ + +MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) : + Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL) +{ + if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs_ls); + nlocal_max = 0; +} + +/* ---------------------------------------------------------------------- */ + +MinSpinOSO_LBFGS_LS::~MinSpinOSO_LBFGS_LS() +{ + memory->destroy(g_old); + memory->destroy(g_cur); + memory->destroy(p_s); + memory->destroy(ds); + memory->destroy(dy); + memory->destroy(rho); + memory->destroy(sp_copy); +} + +/* ---------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS_LS::init() +{ + alpha_damp = 1.0; + discrete_factor = 10.0; + num_mem = 3; + der_e_cur = 0.0; + der_e_pr = 0.0; + use_line_search = 1; + + Min::init(); + + dts = dt = update->dt; + last_negative = update->ntimestep; + + // allocate tables + + nlocal_max = atom->nlocal; + memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs_ls:p_s"); + memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho"); + memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds"); + memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy"); + memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy"); + +} + +/* ---------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS_LS::setup_style() +{ + double **v = atom->v; + int nlocal = atom->nlocal; + + // check if the atom/spin style is defined + + if (!atom->sp_flag) + error->all(FLERR,"min/spin_oso_lbfgs_ls requires atom/spin style"); + + for (int i = 0; i < nlocal; i++) + v[i][0] = v[i][1] = v[i][2] = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +int MinSpinOSO_LBFGS_LS::modify_param(int narg, char **arg) +{ + if (strcmp(arg[0],"alpha_damp") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + alpha_damp = force->numeric(FLERR,arg[1]); + return 2; + } + if (strcmp(arg[0],"discrete_factor") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + discrete_factor = force->numeric(FLERR,arg[1]); + return 2; + } + return 0; +} + +/* ---------------------------------------------------------------------- + set current vector lengths and pointers + called after atoms have migrated +------------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS_LS::reset_vectors() +{ + // atomic dof + + // size sp is 4N vector + nvec = 4 * atom->nlocal; + if (nvec) spvec = atom->sp[0]; + + nvec = 3 * atom->nlocal; + if (nvec) fmvec = atom->fm[0]; + + if (nvec) xvec = atom->x[0]; + if (nvec) fvec = atom->f[0]; +} + +/* ---------------------------------------------------------------------- + minimization via damped spin dynamics +------------------------------------------------------------------------- */ + +int MinSpinOSO_LBFGS_LS::iterate(int maxiter) +{ + int nlocal = atom->nlocal; + bigint ntimestep; + double fmdotfm; + int flag, flagall; + double **sp = atom->sp; + + if (nlocal_max < nlocal) { + nlocal_max = nlocal; + memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs_ls:p_s"); + memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho"); + memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds"); + memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy"); + memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy"); + } + + + for (int iter = 0; iter < maxiter; iter++) { + + if (timer->check_timeout(niter)) + return TIMEOUT; + + ntimestep = ++update->ntimestep; + niter++; + + // optimize timestep accross processes / replicas + // need a force calculation for timestep optimization + + if (iter == 0){ + ecurrent = energy_force(0); + calc_gradient(1.0); + neval++; + }else{ + } + calc_search_direction(iter); + + if (use_line_search) { + der_e_cur = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + der_e_cur += g_cur[i] * p_s[i]; + } + } + + if (use_line_search){ + // here we need to do line search + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j]; + } + eprevious = ecurrent; + der_e_pr = der_e_cur; + + calc_and_make_step(0.0, 1.0, 0); + } + else{ + advance_spins(); + eprevious = ecurrent; + ecurrent = energy_force(0); + neval++; + } + + //// energy tolerance criterion + //// only check after DELAYSTEP elapsed since velocties reset to 0 + //// sync across replicas if running multi-replica minimization + + if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) { + if (update->multireplica == 0) { + if (fabs(ecurrent-eprevious) < + update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) + return ETOL; + } else { + if (fabs(ecurrent-eprevious) < + update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) + flag = 0; + else flag = 1; + MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld); + if (flagall == 0) return ETOL; + } + } + + // magnetic torque tolerance criterion + // sync across replicas if running multi-replica minimization + + if (update->ftol > 0.0) { + fmdotfm = fmnorm_sqr(); + if (update->multireplica == 0) { + if (fmdotfm < update->ftol*update->ftol) return FTOL; + } else { + if (fmdotfm < update->ftol*update->ftol) flag = 0; + else flag = 1; + MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld); + if (flagall == 0) return FTOL; + } + } + + // output for thermo, dump, restart files + + if (output->next == ntimestep) { + timer->stamp(); + output->write(ntimestep); + timer->stamp(Timer::OUTPUT); + } + } + + return MAXITER; +} + +/* ---------------------------------------------------------------------- + evaluate max timestep +---------------------------------------------------------------------- */ + +double MinSpinOSO_LBFGS_LS::evaluate_dt() +{ + double dtmax; + double fmsq; + double fmaxsqone,fmaxsqloc,fmaxsqall; + int nlocal = atom->nlocal; + double **fm = atom->fm; + + // finding max fm on this proc. + + fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; + for (int i = 0; i < nlocal; i++) { + fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2]; + fmaxsqone = MAX(fmaxsqone,fmsq); + } + + // finding max fm on this replica + + fmaxsqloc = fmaxsqone; + MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); + + // finding max fm over all replicas, if necessary + // this communicator would be invalid for multiprocess replicas + + fmaxsqall = fmaxsqloc; + if (update->multireplica == 1) { + fmaxsqall = fmaxsqloc; + MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); + } + + if (fmaxsqall == 0.0) + error->all(FLERR,"Incorrect fmaxsqall calculation"); + + // define max timestep by dividing by the + // inverse of max frequency by discrete_factor + + dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall)); + + return dtmax; +} + +/* ---------------------------------------------------------------------- + calculate gradients +---------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS_LS::calc_gradient(double dts) +{ + int nlocal = atom->nlocal; + double **sp = atom->sp; + double **fm = atom->fm; + double tdampx, tdampy, tdampz; + + // loop on all spins on proc. + + for (int i = 0; i < nlocal; i++) { + + // calc. damping torque + + tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); + tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); + tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); + + // calculate gradients + + g_cur[3 * i + 0] = -tdampz * dts; + g_cur[3 * i + 1] = tdampy * dts; + g_cur[3 * i + 2] = -tdampx * dts; + } +} + +/* ---------------------------------------------------------------------- + search direction +---------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) +{ + int nlocal = atom->nlocal; + + double dyds = 0.0; + double sq = 0.0; + double yy = 0.0; + double yr = 0.0; + double beta = 0.0; + + double dyds_global = 0.0; + double sq_global = 0.0; + double yy_global = 0.0; + double yr_global = 0.0; + double beta_global = 0.0; + + int m_index = iter % num_mem; // memory index + int c_ind = 0; + double *q; + double *alpha; + + q = (double *) calloc(3*nlocal, sizeof(double)); + alpha = (double *) calloc(num_mem, sizeof(double)); + + // for some reason on a second iteration g_old = 0 + // so we make two iterations as steepest descent + + if (iter == 0){ // steepest descent direction + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = -g_cur[i]; + g_old[i] = g_cur[i]; + ds[m_index][i] = 0.0; + dy[m_index][i] = 0.0; + + } + } else { + dyds = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + ds[m_index][i] = p_s[i]; + dy[m_index][i] = g_cur[i] - g_old[i]; + dyds += ds[m_index][i] * dy[m_index][i]; + } + MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); + if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; + else rho[m_index] = 1.0e60; + + // set the q vector + + for (int i = 0; i < 3 * nlocal; i++) { + q[i] = g_cur[i]; + } + + // loop over last m indecies + for(int k = num_mem - 1; k > -1; k--) { + // this loop should run from the newest memory to the oldest one. + + c_ind = (k + m_index + 1) % num_mem; + + // dot product between dg and q + + sq = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + sq += ds[c_ind][i] * q[i]; + } + MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world); + + // update alpha + + alpha[c_ind] = rho[c_ind] * sq_global; + + // update q + + for (int i = 0; i < 3 * nlocal; i++) { + q[i] -= alpha[c_ind] * dy[c_ind][i]; + } + } + + // dot product between dg with itself + yy = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + yy += dy[m_index][i] * dy[m_index][i]; + } + MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world); + + // calculate now search direction + + if (fabs(yy_global) > 1.0e-60) { + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = q[i] / (rho[m_index] * yy_global); + } + }else{ + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = q[i] * 1.0e60; + } + } + + for (int k = 0; k < num_mem; k++){ + // this loop should run from the oldest memory to the newest one. + + if (iter < num_mem) c_ind = k; + else c_ind = (k + m_index + 1) % num_mem; + + // dot product between p and da + yr = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + yr += dy[c_ind][i] * p_s[i]; + } + MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world); + + beta = rho[c_ind] * yr_global; + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] += ds[c_ind][i] * (alpha[c_ind] - beta); + } + } + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = -1.0 * p_s[i]; + g_old[i] = g_cur[i]; + } + } + + free(q); + free(alpha); + +} + +/* ---------------------------------------------------------------------- + rotation of spins along the search direction +---------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS_LS::advance_spins() +{ + int nlocal = atom->nlocal; + double **sp = atom->sp; + double **fm = atom->fm; + double tdampx, tdampy, tdampz; + double rot_mat[9]; // exponential of matrix made of search direction + double s_new[3]; + + // loop on all spins on proc. + + for (int i = 0; i < nlocal; i++) { + rodrigues_rotation(p_s + 3 * i, rot_mat); + + // rotate spins + + vm3(rot_mat, sp[i], s_new); + for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; + } +} + +/* ---------------------------------------------------------------------- + compute and return ||mag. torque||_2^2 +------------------------------------------------------------------------- */ + +double MinSpinOSO_LBFGS_LS::fmnorm_sqr() +{ + int nlocal = atom->nlocal; + double tx,ty,tz; + double **sp = atom->sp; + double **fm = atom->fm; + + // calc. magnetic torques + + double local_norm2_sqr = 0.0; + for (int i = 0; i < nlocal; i++) { + tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); + ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); + tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); + + local_norm2_sqr += tx*tx + ty*ty + tz*tz; + } + + // no extra atom calc. for spins + + if (nextra_atom) + error->all(FLERR,"extra atom option not available yet"); + + double norm2_sqr = 0.0; + MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world); + + return norm2_sqr; +} + +/* ---------------------------------------------------------------------- + calculate 3x3 matrix exponential using Rodrigues' formula + (R. Murray, Z. Li, and S. Shankar Sastry, + A Mathematical Introduction to + Robotic Manipulation (1994), p. 28 and 30). + + upp_tr - vector x, y, z so that one calculate + U = exp(A) with A= [[0, x, y], + [-x, 0, z], + [-y, -z, 0]] +------------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS_LS::rodrigues_rotation(const double *upp_tr, double *out) +{ + double theta,A,B,D,x,y,z; + double s1,s2,s3,a1,a2,a3; + + if (fabs(upp_tr[0]) < 1.0e-40 && + fabs(upp_tr[1]) < 1.0e-40 && + fabs(upp_tr[2]) < 1.0e-40){ + + // if upp_tr is zero, return unity matrix + for(int k = 0; k < 3; k++){ + for(int m = 0; m < 3; m++){ + if (m == k) out[3 * k + m] = 1.0; + else out[3 * k + m] = 0.0; + } + } + return; + } + + theta = sqrt(upp_tr[0] * upp_tr[0] + + upp_tr[1] * upp_tr[1] + + upp_tr[2] * upp_tr[2]); + + A = cos(theta); + B = sin(theta); + D = 1 - A; + x = upp_tr[0]/theta; + y = upp_tr[1]/theta; + z = upp_tr[2]/theta; + + // diagonal elements of U + + out[0] = A + z * z * D; + out[4] = A + y * y * D; + out[8] = A + x * x * D; + + // off diagonal of U + + s1 = -y * z *D; + s2 = x * z * D; + s3 = -x * y * D; + + a1 = x * B; + a2 = y * B; + a3 = z * B; + + out[1] = s1 + a1; + out[3] = s1 - a1; + out[2] = s2 + a2; + out[6] = s2 - a2; + out[5] = s3 + a3; + out[7] = s3 - a3; + +} + +/* ---------------------------------------------------------------------- + out = vector^T x m, + m -- 3x3 matrix , v -- 3-d vector +------------------------------------------------------------------------- */ + +void MinSpinOSO_LBFGS_LS::vm3(const double *m, const double *v, double *out) +{ + for(int i = 0; i < 3; i++){ + out[i] *= 0.0; + for(int j = 0; j < 3; j++){ + out[i] += *(m + 3 * j + i) * v[j]; + } + } +} + + +void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der) +{ + double p_scaled[3]; + int nlocal = atom->nlocal; + double rot_mat[9]; // exponential of matrix made of search direction + double s_new[3]; + double **sp = atom->sp; + + for (int i = 0; i < nlocal; i++) { + + // scale the search direction + + for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j]; + + // calculate rotation matrix + + rodrigues_rotation(p_scaled, rot_mat); + + // rotate spins + + vm3(rot_mat, sp[i], s_new); + for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; + } + + ecurrent = energy_force(0); + calc_gradient(1.0); + neval++; + der_e_cur = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + der_e_cur += g_cur[i] * p_s[i]; + } + energy_and_der[0] = ecurrent; + energy_and_der[1] = der_e_cur; +} + + +int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index) +{ + double e_and_d[2] = {0.0, 0.0}; + double alpha, c1, c2, c3; + double **sp = atom->sp; + int nlocal = atom->nlocal; + + make_step(b, e_and_d); + ecurrent = e_and_d[0]; + der_e_cur = e_and_d[1]; + index++; + + if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 3){ + + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = b * p_s[i]; + } + return 1; + } + else{ + double r, f0, f1, df0, df1; + r = b - a; + f0 = eprevious; + f1 = ecurrent; + df0 = der_e_pr; + df1 = der_e_cur; + + c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r); + c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r); + c3 = df0; + + alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1); + if (alpha < 0.0) alpha = r/2.0; + + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j]; + } + calc_and_make_step(0.0, alpha, index); + } + + return 0; + +} + + +int MinSpinOSO_LBFGS_LS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){ + + double eps = 1.0e-6; + double delta = 0.1; + double sigma = 0.9; + + if ((phi_j <= phi_0 + eps * fabs(phi_0)) && + ((2.0*delta - 1.0) * der_phi_0 >= der_phi_j >= sigma * der_phi_0)) + return 1; + else + return 0; +} diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.h b/src/SPIN/min_spin_oso_lbfgs_ls.h new file mode 100644 index 0000000000..3e0e608ecb --- /dev/null +++ b/src/SPIN/min_spin_oso_lbfgs_ls.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 MINIMIZE_CLASS + +MinimizeStyle(spin/oso_lbfgs_ls, MinSpinOSO_LBFGS_LS) + +#else + +#ifndef LMP_MIN_SPIN_OSO_LBFGS_LS_H +#define LMP_MIN_SPIN_OSO_LBFGS_LS_H + +#include "min.h" + +namespace LAMMPS_NS { + +class MinSpinOSO_LBFGS_LS : public Min { + +public: + MinSpinOSO_LBFGS_LS(class LAMMPS *); + virtual ~MinSpinOSO_LBFGS_LS(); + void init(); + void setup_style(); + int modify_param(int, char **); + void reset_vectors(); + int iterate(int); + double evaluate_dt(); + void advance_spins(); + double fmnorm_sqr(); + void calc_gradient(double); + void calc_search_direction(int); + +private: + // global and spin timesteps + + int nlocal_max; // max value of nlocal (for size of lists) + double dt; + double dts; + + double alpha_damp; // damping for spin minimization + double discrete_factor; // factor for spin timestep evaluation + + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + + double *g_cur; // current gradient vector + double *g_old; // gradient vector at previous step + double *p_s; // search direction vector + double **ds; // change in rotation matrix between two iterations, da + double **dy; // change in gradients between two iterations, dg + double *rho; // estimation of curvature + double **sp_copy; // copy of the spins + + int num_mem; // number of stored steps + + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. + + int use_line_search; // use line search or not. + + + void vm3(const double *, const double *, double *); + void rodrigues_rotation(const double *, double *); + int calc_and_make_step(double, double, int); + int awc(double, double, double, double); + void make_step(double, double *); + + bigint last_negative; +}; + +} + +#endif +#endif -- GitLab From ee8d3ced31fb88bc0356fd55e52053106495ad0a Mon Sep 17 00:00:00 2001 From: alxvov Date: Tue, 2 Jul 2019 16:39:27 +0000 Subject: [PATCH 049/487] change cg to lbfgs in oso_lbfgs --- src/SPIN/min_spin_oso_lbfgs.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index f3643168a4..2283a55e51 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -171,9 +171,9 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) if (nlocal_max < nlocal) { nlocal_max = nlocal; - memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old"); - memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur"); - memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s"); + memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs:p_s"); memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho"); memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds"); memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy"); -- GitLab From fd5bc857b24f3d62944c45f0d55542deba473aeb Mon Sep 17 00:00:00 2001 From: alxvov Date: Tue, 2 Jul 2019 17:03:15 +0000 Subject: [PATCH 050/487] calculate energy in the beginning only once --- src/SPIN/min_spin.cpp | 2 +- src/SPIN/min_spin_oso_cg.cpp | 4 ++-- src/SPIN/min_spin_oso_lbfgs.cpp | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index 2bddc110e7..2277281e80 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -133,7 +133,7 @@ int MinSpin::iterate(int maxiter) // optimize timestep accross processes / replicas // need a force calculation for timestep optimization - energy_force(0); + if (iter == 0) energy_force(0); dts = evaluate_dt(); // apply damped precessional dynamics to the spins diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 4449832f54..9ed2cb96ea 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -180,8 +180,8 @@ int MinSpinOSO_CG::iterate(int maxiter) // optimize timestep accross processes / replicas // need a force calculation for timestep optimization - - energy_force(0); + + if (iter == 0) energy_force(0); dts = evaluate_dt(); calc_gradient(dts); diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index 2283a55e51..b54c42ebfd 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -190,7 +190,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) // optimize timestep accross processes / replicas // need a force calculation for timestep optimization - energy_force(0); + if (iter == 0) energy_force(0); // dts = evaluate_dt(); // dts = 1.0; calc_gradient(1.0); -- GitLab From 44ca54fa25cc90f772c352ee0bfa75bad687a16e Mon Sep 17 00:00:00 2001 From: alxvov Date: Tue, 2 Jul 2019 17:06:53 +0000 Subject: [PATCH 051/487] a bit more comments --- src/SPIN/min_spin_oso_cg.cpp | 7 +++++-- src/SPIN/min_spin_oso_lbfgs.cpp | 7 +++++-- 2 files changed, 10 insertions(+), 4 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 9ed2cb96ea..8d03ada45d 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing authors: Aleksei Ivanov (UI) + Contributing authors: Aleksei Ivanov (University of Iceland) Julien Tranchida (SNL) Please cite the related publication: @@ -313,7 +313,10 @@ void MinSpinOSO_CG::calc_gradient(double dts) } /* ---------------------------------------------------------------------- - search direction + search direction: + The Fletcher-Reeves conj. grad. method + See Jorge Nocedal and Stephen J. Wright 'Numerical + Optimization' Second Edition, 2006 (p. 121) ---------------------------------------------------------------------- */ void MinSpinOSO_CG::calc_search_direction(int iter) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index b54c42ebfd..81c36d5e32 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing authors: Aleksei Ivanov (UI) + Contributing authors: Aleksei Ivanov (University of Iceland) Julien Tranchida (SNL) Please cite the related publication: @@ -322,7 +322,10 @@ void MinSpinOSO_LBFGS::calc_gradient(double dts) } /* ---------------------------------------------------------------------- - search direction + search direction: + Limited-memory BFGS. + See Jorge Nocedal and Stephen J. Wright 'Numerical + Optimization' Second Edition, 2006 (p. 177) ---------------------------------------------------------------------- */ void MinSpinOSO_LBFGS::calc_search_direction(int iter) -- GitLab From e3ed8d856209b3f7116f82b3077660ad4c2893ba Mon Sep 17 00:00:00 2001 From: alxvov Date: Tue, 2 Jul 2019 18:02:22 +0000 Subject: [PATCH 052/487] parallelisation of lbfgs, change indentation, more comments --- src/SPIN/min_spin_oso_lbfgs_ls.cpp | 138 ++++++++++++++++------------- 1 file changed, 78 insertions(+), 60 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp index f054755129..38a557266e 100644 --- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp +++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ------------------------------------------------------------------------ - Contributing authors: Aleksei Ivanov (UI) + Contributing authors: Aleksei Ivanov (University of Iceland) Julien Tranchida (SNL) Please cite the related publication: @@ -176,6 +176,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) double fmdotfm; int flag, flagall; double **sp = atom->sp; + double der_e_cur_global = 0.0; if (nlocal_max < nlocal) { nlocal_max = nlocal; @@ -213,6 +214,8 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) for (int i = 0; i < 3 * nlocal; i++) { der_e_cur += g_cur[i] * p_s[i]; } + MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world); + der_e_cur = der_e_cur_global; } if (use_line_search){ @@ -353,7 +356,10 @@ void MinSpinOSO_LBFGS_LS::calc_gradient(double dts) } /* ---------------------------------------------------------------------- - search direction + search direction: + Limited-memory BFGS. + See Jorge Nocedal and Stephen J. Wright 'Numerical + Optimization' Second Edition, 2006 (p. 177) ---------------------------------------------------------------------- */ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) @@ -624,26 +630,26 @@ void MinSpinOSO_LBFGS_LS::vm3(const double *m, const double *v, double *out) void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der) { - double p_scaled[3]; - int nlocal = atom->nlocal; - double rot_mat[9]; // exponential of matrix made of search direction - double s_new[3]; - double **sp = atom->sp; - - for (int i = 0; i < nlocal; i++) { + double p_scaled[3]; + int nlocal = atom->nlocal; + double rot_mat[9]; // exponential of matrix made of search direction + double s_new[3]; + double **sp = atom->sp; + double der_e_cur_global = 0.0;; - // scale the search direction + for (int i = 0; i < nlocal; i++) { + // scale the search direction - for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j]; + for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j]; - // calculate rotation matrix + // calculate rotation matrix - rodrigues_rotation(p_scaled, rot_mat); + rodrigues_rotation(p_scaled, rot_mat); - // rotate spins + // rotate spins - vm3(rot_mat, sp[i], s_new); - for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; + vm3(rot_mat, sp[i], s_new); + for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; } ecurrent = energy_force(0); @@ -653,65 +659,77 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der) for (int i = 0; i < 3 * nlocal; i++) { der_e_cur += g_cur[i] * p_s[i]; } + MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world); + der_e_cur = der_e_cur_global; + energy_and_der[0] = ecurrent; energy_and_der[1] = der_e_cur; } +/* ---------------------------------------------------------------------- + Calculate step length which satisfies approximate Wolfe conditions + using the cubic interpolation +------------------------------------------------------------------------- */ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index) { - double e_and_d[2] = {0.0, 0.0}; - double alpha, c1, c2, c3; - double **sp = atom->sp; - int nlocal = atom->nlocal; + double e_and_d[2] = {0.0, 0.0}; + double alpha, c1, c2, c3; + double **sp = atom->sp; + int nlocal = atom->nlocal; - make_step(b, e_and_d); - ecurrent = e_and_d[0]; - der_e_cur = e_and_d[1]; - index++; + make_step(b, e_and_d); + ecurrent = e_and_d[0]; + der_e_cur = e_and_d[1]; + index++; - if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 3){ + if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 3){ + MPI_Bcast(&b,1,MPI_DOUBLE,0,world); - for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = b * p_s[i]; - } - return 1; - } - else{ - double r, f0, f1, df0, df1; - r = b - a; - f0 = eprevious; - f1 = ecurrent; - df0 = der_e_pr; - df1 = der_e_cur; - - c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r); - c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r); - c3 = df0; - - alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1); - if (alpha < 0.0) alpha = r/2.0; - - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j]; - } - calc_and_make_step(0.0, alpha, index); - } + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = b * p_s[i]; + } + return 1; + } + else{ + double r, f0, f1, df0, df1; + r = b - a; + f0 = eprevious; + f1 = ecurrent; + df0 = der_e_pr; + df1 = der_e_cur; - return 0; + c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r); + c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r); + c3 = df0; -} + // f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4 + // has minimum at alpha below. We do not check boundaries. + alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1); + if (alpha < 0.0) alpha = r/2.0; + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j]; + } + calc_and_make_step(0.0, alpha, index); + } + + return 0; +} +/* ---------------------------------------------------------------------- + Approximate Wolfe conditions: + William W. Hager and Hongchao Zhang + SIAM J. optim., 16(1), 170-192. (23 pages) +------------------------------------------------------------------------- */ int MinSpinOSO_LBFGS_LS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){ - double eps = 1.0e-6; - double delta = 0.1; - double sigma = 0.9; + double eps = 1.0e-6; + double delta = 0.1; + double sigma = 0.9; - if ((phi_j <= phi_0 + eps * fabs(phi_0)) && - ((2.0*delta - 1.0) * der_phi_0 >= der_phi_j >= sigma * der_phi_0)) - return 1; - else - return 0; + if ((phi_j <= phi_0 + eps * fabs(phi_0)) && ((2.0*delta - 1.0) * der_phi_0 >= der_phi_j >= sigma * der_phi_0)) + return 1; + else + return 0; } -- GitLab From 66a50419734d343a246ab5ce5a91ea327c4f8ab8 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 2 Jul 2019 16:02:36 -0600 Subject: [PATCH 053/487] Commit1 JT 060219 - added all min/spin tests in src/SPIN/neb_spin.cpp - added lbfgs to .gitignore - commit before pull/merge --- src/.gitignore | 2 ++ src/SPIN/min_spin_oso_lbfgs.cpp | 14 +++++++------- src/SPIN/neb_spin.cpp | 5 +++-- 3 files changed, 12 insertions(+), 9 deletions(-) diff --git a/src/.gitignore b/src/.gitignore index 0d802981f9..f0ac3a1ff9 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -163,6 +163,8 @@ /min_spin.h /min_spin_oso_cg.cpp /min_spin_oso_cg.h +/min_spin_oso_lbfgs.cpp +/min_spin_oso_lbfgs.h /neb_spin.cpp /neb_spin.h /pair_spin.cpp diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index f3643168a4..23cb3718c8 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -361,12 +361,12 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) } } else { - dyds = 0.0; - for (int i = 0; i < 3 * nlocal; i++) { - ds[m_index][i] = p_s[i]; - dy[m_index][i] = g_cur[i] - g_old[i]; - dyds += ds[m_index][i] * dy[m_index][i]; - } + dyds = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + ds[m_index][i] = p_s[i]; + dy[m_index][i] = g_cur[i] - g_old[i]; + dyds += ds[m_index][i] * dy[m_index][i]; + } MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; else rho[m_index] = 1.0e60; @@ -409,7 +409,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) } MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world); - // calculate now search direction + // calculate now search direction if (fabs(yy_global) > 1.0e-60) { for (int i = 0; i < 3 * nlocal; i++) { diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index 126cfb09e3..9ab461cbe6 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -50,6 +50,7 @@ #include "memory.h" #include "error.h" #include "math_const.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -194,8 +195,8 @@ void NEBSpin::run() if (update->minimize->searchflag) error->all(FLERR,"NEBSpin requires damped dynamics minimizer"); - if (strcmp(update->minimize_style,"spin") != 0) - error->all(FLERR,"NEBSpin requires spin minimizer"); + if (!utils::strmatch(update->minimize_style,"^spin")) + error->all(FLERR,"NEBSpin requires a spin minimizer"); // setup regular NEBSpin minimization -- GitLab From 8452afb5120c03dfe941afa6a484b98b7e1c5347 Mon Sep 17 00:00:00 2001 From: alxvov Date: Wed, 3 Jul 2019 11:38:31 +0000 Subject: [PATCH 054/487] compare dyds_global instead --- src/SPIN/min_spin_oso_lbfgs.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index 83d537030c..e8ac915d8b 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -371,7 +371,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) dyds += ds[m_index][i] * dy[m_index][i]; } MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); - if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; + if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; else rho[m_index] = 1.0e60; // set the q vector -- GitLab From eaa542b6e78c828756fd83ff82aba113ea36504a Mon Sep 17 00:00:00 2001 From: alxvov Date: Wed, 3 Jul 2019 11:59:54 +0000 Subject: [PATCH 055/487] scale initial gradients with adaptive time step in the beggining, try to use global parameters for lbfgs --- src/SPIN/min_spin_oso_lbfgs.cpp | 29 +++++++++++++++++++++++++---- 1 file changed, 25 insertions(+), 4 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index e8ac915d8b..a598601532 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -190,10 +190,13 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) // optimize timestep accross processes / replicas // need a force calculation for timestep optimization - if (iter == 0) energy_force(0); - // dts = evaluate_dt(); - // dts = 1.0; - calc_gradient(1.0); + if (iter == 0){ + energy_force(0); + dts = evaluate_dt(); + } + else dts = 1.0; + + calc_gradient(dts); calc_search_direction(iter); advance_spins(); @@ -371,6 +374,11 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) dyds += ds[m_index][i] * dy[m_index][i]; } MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); + if (update->multireplica == 1) { + dyds = dyds_global; + MPI_Allreduce(&dyds_global,&dyds,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } + if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; else rho[m_index] = 1.0e60; @@ -393,6 +401,10 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) sq += ds[c_ind][i] * q[i]; } MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world); + if (update->multireplica == 1) { + sq = sq_global; + MPI_Allreduce(&sq_global,&sq,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } // update alpha @@ -411,6 +423,10 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) yy += dy[m_index][i] * dy[m_index][i]; } MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world); + if (update->multireplica == 1) { + yy = yy_global; + MPI_Allreduce(&yy_global,&yy,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } // calculate now search direction @@ -435,7 +451,12 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) for (int i = 0; i < 3 * nlocal; i++) { yr += dy[c_ind][i] * p_s[i]; } + MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world); + if (update->multireplica == 1) { + yr = yr_global; + MPI_Allreduce(&yr_global,&yr,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } beta = rho[c_ind] * yr_global; for (int i = 0; i < 3 * nlocal; i++) { -- GitLab From 48cc0293ffe7129370163ac8c0aa4c3e5c953e3d Mon Sep 17 00:00:00 2001 From: alxvov Date: Wed, 3 Jul 2019 12:01:21 +0000 Subject: [PATCH 056/487] if g2 zero then beta is also zero --- src/SPIN/min_spin_oso_cg.cpp | 15 +++++++++++---- 1 file changed, 11 insertions(+), 4 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 8d03ada45d..52bf48d228 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -326,9 +326,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter) double g2 = 0.0; double beta = 0.0; - double g2_global= 0.0; - double g2old_global= 0.0; - + double g2_global = 0.0; + double g2old_global = 0.0; if (iter == 0 || iter % 5 == 0){ // steepest descent direction for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = -g_cur[i]; @@ -347,8 +346,16 @@ void MinSpinOSO_CG::calc_search_direction(int iter) MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world); MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world); - beta = g2_global / g2old_global; + // we don't know yet if we need this. Needs to be tested with multiple replica. + // if (update->multireplica == 1) { + // g2 = g2_global; + // g2old = g2old_global; + // MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + // MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + // } + if (fabs(g2_global) < 1.0e-40) beta = 0.0; + else beta = g2_global / g2old_global; // calculate conjugate direction for (int i = 0; i < 3 * nlocal; i++) { -- GitLab From 87fd17a4d2ce411cfbcff15d1cdd2bc41550570d Mon Sep 17 00:00:00 2001 From: alxvov Date: Wed, 3 Jul 2019 14:54:02 +0000 Subject: [PATCH 057/487] global dot products --- src/SPIN/min_spin_oso_lbfgs_ls.cpp | 37 +++++++++++++++++++++++------- 1 file changed, 29 insertions(+), 8 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp index 38a557266e..2e124466ac 100644 --- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp +++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp @@ -216,6 +216,9 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) } MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world); der_e_cur = der_e_cur_global; + if (update->multireplica == 1) { + MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } } if (use_line_search){ @@ -388,7 +391,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) // for some reason on a second iteration g_old = 0 // so we make two iterations as steepest descent - + if (iter == 0){ // steepest descent direction for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = -g_cur[i]; @@ -405,7 +408,12 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) dyds += ds[m_index][i] * dy[m_index][i]; } MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); - if (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; + if (update->multireplica == 1) { + dyds = dyds_global; + MPI_Allreduce(&dyds_global,&dyds,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } + + if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; else rho[m_index] = 1.0e60; // set the q vector @@ -427,7 +435,10 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) sq += ds[c_ind][i] * q[i]; } MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world); - + if (update->multireplica == 1) { + sq = sq_global; + MPI_Allreduce(&sq_global,&sq,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } // update alpha alpha[c_ind] = rho[c_ind] * sq_global; @@ -445,8 +456,12 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) yy += dy[m_index][i] * dy[m_index][i]; } MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world); + if (update->multireplica == 1) { + yy = yy_global; + MPI_Allreduce(&yy_global,&yy,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } - // calculate now search direction + // calculate now search direction if (fabs(yy_global) > 1.0e-60) { for (int i = 0; i < 3 * nlocal; i++) { @@ -470,6 +485,10 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) yr += dy[c_ind][i] * p_s[i]; } MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world); + if (update->multireplica == 1) { + yr = yr_global; + MPI_Allreduce(&yr_global,&yr,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } beta = rho[c_ind] * yr_global; for (int i = 0; i < 3 * nlocal; i++) { @@ -661,6 +680,9 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der) } MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world); der_e_cur = der_e_cur_global; + if (update->multireplica == 1) { + MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } energy_and_der[0] = ecurrent; energy_and_der[1] = der_e_cur; @@ -685,10 +707,9 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index) if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 3){ MPI_Bcast(&b,1,MPI_DOUBLE,0,world); - - for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = b * p_s[i]; - } + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = b * p_s[i]; + } return 1; } else{ -- GitLab From 747245ee907151deb6cd691f9d53b43972f033d3 Mon Sep 17 00:00:00 2001 From: alxvov Date: Wed, 3 Jul 2019 15:06:53 +0000 Subject: [PATCH 058/487] sum beta over all replicas in cg. Good for GNEB --- src/SPIN/min_spin_oso_cg.cpp | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 52bf48d228..1b4e33ace3 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -346,13 +346,13 @@ void MinSpinOSO_CG::calc_search_direction(int iter) MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world); MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world); - // we don't know yet if we need this. Needs to be tested with multiple replica. - // if (update->multireplica == 1) { - // g2 = g2_global; - // g2old = g2old_global; - // MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - // MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - // } + // Sum over all replicas. Good for GNEB. + if (update->multireplica == 1) { + g2 = g2_global; + g2old = g2old_global; + MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } if (fabs(g2_global) < 1.0e-40) beta = 0.0; else beta = g2_global / g2old_global; -- GitLab From fb63c5a7085f3f5d6362f4cf3515bcd9666e469d Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 3 Jul 2019 09:37:43 -0600 Subject: [PATCH 059/487] Commit1 JT 070319 - commit before pull --- src/SPIN/min_spin_oso_cg.cpp | 8 ++++---- src/SPIN/neb_spin.cpp | 2 ++ 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 52bf48d228..094ae376aa 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -154,8 +154,6 @@ void MinSpinOSO_CG::reset_vectors() minimization via damped spin dynamics ------------------------------------------------------------------------- */ -// g_old g_cur p_s - int MinSpinOSO_CG::iterate(int maxiter) { int nlocal = atom->nlocal; @@ -163,6 +161,8 @@ int MinSpinOSO_CG::iterate(int maxiter) double fmdotfm; int flag, flagall; + // grow tables if nlocal increased + if (nlocal_max < nlocal) { nlocal_max = nlocal; memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old"); @@ -354,8 +354,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter) // MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); // } - if (fabs(g2_global) < 1.0e-40) beta = 0.0; - else beta = g2_global / g2old_global; + //if (fabs(g2_global) < 1.0e-40) beta = 0.0; + //else beta = g2_global / g2old_global; // calculate conjugate direction for (int i = 0; i < 3 * nlocal; i++) { diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index 9ab461cbe6..12d1d2a956 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -252,6 +252,8 @@ void NEBSpin::run() timer->init(); timer->barrier_start(); + // if(ireplica != 0 && ireplica != nreplica -1) + while (update->minimize->niter < n1steps) { update->minimize->run(nevery); print_status(); -- GitLab From 526e0da0a90bdd55458892a959b1bf1c60ce6204 Mon Sep 17 00:00:00 2001 From: alxvov Date: Wed, 3 Jul 2019 15:41:29 +0000 Subject: [PATCH 060/487] reduce correctly over the universe --- src/SPIN/min_spin_oso_lbfgs.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index a598601532..5604f99752 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -376,7 +376,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); if (update->multireplica == 1) { dyds = dyds_global; - MPI_Allreduce(&dyds_global,&dyds,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld); } if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; @@ -403,7 +403,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world); if (update->multireplica == 1) { sq = sq_global; - MPI_Allreduce(&sq_global,&sq,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } // update alpha @@ -425,7 +425,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world); if (update->multireplica == 1) { yy = yy_global; - MPI_Allreduce(&yy_global,&yy,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } // calculate now search direction @@ -455,7 +455,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world); if (update->multireplica == 1) { yr = yr_global; - MPI_Allreduce(&yr_global,&yr,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } beta = rho[c_ind] * yr_global; -- GitLab From 99e58d889cdf3ba9794cd97b5315b891120b165b Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 3 Jul 2019 10:48:11 -0600 Subject: [PATCH 061/487] Commit2 JT 070319 - fixing first and last images in oso_lbfgs.cpp --- src/SPIN/min_spin_oso_lbfgs.cpp | 20 +++++++++++++++++++- src/SPIN/min_spin_oso_lbfgs.h | 5 +++++ 2 files changed, 24 insertions(+), 1 deletion(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index 5604f99752..a14bf7c4fd 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -39,6 +39,8 @@ #include "math_special.h" #include "math_const.h" +#include "universe.h" + using namespace LAMMPS_NS; using namespace MathConst; @@ -66,6 +68,13 @@ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) : { if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs); nlocal_max = 0; + + // nreplica = number of partitions + // ireplica = which world I am in universe + + nreplica = universe->nworlds; + ireplica = universe->iworld; + } /* ---------------------------------------------------------------------- */ @@ -198,7 +207,16 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) calc_gradient(dts); calc_search_direction(iter); - advance_spins(); + + // to be checked + // if gneb calc., nreplica > 0 + // then advance spins only if intermediate replica + // otherwise (simple minimization), advance spins + + if (nreplica > 0) { + if(ireplica != 0 && ireplica != nreplica-1) + advance_spins(); + } else advance_spins(); eprevious = ecurrent; ecurrent = energy_force(0); diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h index 3aa326142c..3fc1d625dd 100644 --- a/src/SPIN/min_spin_oso_lbfgs.h +++ b/src/SPIN/min_spin_oso_lbfgs.h @@ -41,6 +41,11 @@ public: void calc_search_direction(int); private: + + + // test + int ireplica,nreplica; + // global and spin timesteps int nlocal_max; // max value of nlocal (for size of lists) -- GitLab From 5ef389eaea33ce97355177f91a4478f08f987944 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 3 Jul 2019 14:45:45 -0400 Subject: [PATCH 062/487] Mention that a smoothly truncated potential works better Add a table of pair styles that implement single_hessian --- doc/src/compute_hma.txt | 19 ++++++++++++------- 1 file changed, 12 insertions(+), 7 deletions(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index 581e4afeb4..f62498754c 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -48,13 +48,18 @@ effects, smaller timestep inaccuracy, faster equilibration and shorter decorrelation time. HMA should not be used if atoms are expected to diffuse. It is also -restricted to simulations in the NVT ensemble. - -Computation of the heat capacity with this compute is presently restricted to -the "pair_lj_smooth_linear"_pair_lj_smooth_linear.html pair style. Use with other pair -styles requires an additional method (single2nd) to be implemented in the -corresponding Pair class. Computation of the energy and pressure does not -have this restriction. +restricted to simulations in the NVT ensemble. While this compute may be +used with any potential in LAMMPS, it may not provide efficiency improvements +for potentials that do not go to 0 smoothly at the truncation distance; +"pair_lj_smooth_linear"_pair_lj_smooth_linear.html and Ewald summation should +work fine, while "pair_lj"_pair_lj.html will perform poorly unless +the cutoff is very large. Furthermore, computation of the heat capacity with +this compute is restricted to those that implement the single_hessian method +in Pair. This is the list of pair styles that currently implement +pair_hessian: + +"lj_smooth_linear"_pair_lj_smooth_linear.html :l +:ule In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination -- GitLab From 3c3c7899b4fdceb378c206870ee4e93ff76711df Mon Sep 17 00:00:00 2001 From: alxvov Date: Wed, 3 Jul 2019 19:33:24 +0000 Subject: [PATCH 063/487] use local iteration counter, needed for neb --- src/SPIN/min_spin_oso_cg.cpp | 13 ++++++++----- src/SPIN/min_spin_oso_cg.h | 3 ++- 2 files changed, 10 insertions(+), 6 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 1b4e33ace3..8f2ba0623b 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -83,7 +83,7 @@ void MinSpinOSO_CG::init() { alpha_damp = 1.0; discrete_factor = 10.0; - + local_iter = 0; Min::init(); dts = dt = update->dt; @@ -164,6 +164,7 @@ int MinSpinOSO_CG::iterate(int maxiter) int flag, flagall; if (nlocal_max < nlocal) { + local_iter = 0; nlocal_max = nlocal; memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old"); memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur"); @@ -181,11 +182,11 @@ int MinSpinOSO_CG::iterate(int maxiter) // optimize timestep accross processes / replicas // need a force calculation for timestep optimization - if (iter == 0) energy_force(0); + if (local_iter == 0) energy_force(0); dts = evaluate_dt(); calc_gradient(dts); - calc_search_direction(iter); + calc_search_direction(); advance_spins(); eprevious = ecurrent; @@ -319,7 +320,7 @@ void MinSpinOSO_CG::calc_gradient(double dts) Optimization' Second Edition, 2006 (p. 121) ---------------------------------------------------------------------- */ -void MinSpinOSO_CG::calc_search_direction(int iter) +void MinSpinOSO_CG::calc_search_direction() { int nlocal = atom->nlocal; double g2old = 0.0; @@ -328,7 +329,7 @@ void MinSpinOSO_CG::calc_search_direction(int iter) double g2_global = 0.0; double g2old_global = 0.0; - if (iter == 0 || iter % 5 == 0){ // steepest descent direction + if (local_iter == 0 || local_iter % 5 == 0){ // steepest descent direction for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = -g_cur[i]; g_old[i] = g_cur[i]; @@ -363,6 +364,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter) g_old[i] = g_cur[i]; } } + + local_iter++; } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h index a791754836..3a3d24f078 100644 --- a/src/SPIN/min_spin_oso_cg.h +++ b/src/SPIN/min_spin_oso_cg.h @@ -38,7 +38,7 @@ public: void advance_spins(); double fmnorm_sqr(); void calc_gradient(double); - void calc_search_direction(int); + void calc_search_direction(); private: // global and spin timesteps @@ -56,6 +56,7 @@ private: double *g_old; // gradient vector at previous iteration double *g_cur; // current gradient vector double *p_s; // search direction vector + int local_iter; // number of times we call search_direction void vm3(const double *, const double *, double *); void rodrigues_rotation(const double *, double *); -- GitLab From 8e9037ac95780facae8a1bb176f1e768fbfd49db Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 3 Jul 2019 16:19:26 -0400 Subject: [PATCH 064/487] Add request to contact if interested in more pair styles --- doc/src/compute_hma.txt | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index f62498754c..35a92664df 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -55,8 +55,10 @@ for potentials that do not go to 0 smoothly at the truncation distance; work fine, while "pair_lj"_pair_lj.html will perform poorly unless the cutoff is very large. Furthermore, computation of the heat capacity with this compute is restricted to those that implement the single_hessian method -in Pair. This is the list of pair styles that currently implement -pair_hessian: +in Pair. Implementing single_hessian in additional pair styles is simple. +Please contact Andrew Schultz (ajs42 at buffalo.edu) and David Kofke (kofke at +buffalo.edu) if your desired pair style does not have this method. This is +the list of pair styles that currently implement pair_hessian: "lj_smooth_linear"_pair_lj_smooth_linear.html :l :ule -- GitLab From b675edcf5cf658c22f5f5c6f97f906acb3229870 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Wed, 3 Jul 2019 16:28:37 -0400 Subject: [PATCH 065/487] More false positives --- doc/utils/sphinx-config/false_positives.txt | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 07a0e4eaf0..2d74c5b464 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -44,6 +44,7 @@ Aidan aij airebo Aj +ajs ajaramil akohlmey Aktulga @@ -1324,6 +1325,7 @@ Kmax Knizhnik knl Kofke +kofke Kohlmeyer Kohn kokkos -- GitLab From 95cf85f1b932acc983ab826c90cdcc78e3991751 Mon Sep 17 00:00:00 2001 From: alxvov Date: Wed, 3 Jul 2019 21:12:04 +0000 Subject: [PATCH 066/487] bug: forget to calculate beta.. --- src/SPIN/min_spin_oso_cg.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 6ae2518986..d8535b19c4 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -355,10 +355,9 @@ void MinSpinOSO_CG::calc_search_direction() MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } - //if (fabs(g2_global) < 1.0e-40) beta = 0.0; - //else beta = g2_global / g2old_global; + if (fabs(g2_global) < 1.0e-60) beta = 0.0; + else beta = g2_global / g2old_global; // calculate conjugate direction - for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = beta * p_s[i] - g_cur[i]; g_old[i] = g_cur[i]; -- GitLab From e85bdd17d3a2980f1987f2770c1958c8bbcd8015 Mon Sep 17 00:00:00 2001 From: alxvov Date: Thu, 4 Jul 2019 15:31:18 +0000 Subject: [PATCH 067/487] introduce cutoff step. make lbfgs stable --- src/SPIN/min_spin_oso_lbfgs.cpp | 107 +++++++++++++++++++++++++------- src/SPIN/min_spin_oso_lbfgs.h | 12 ++-- 2 files changed, 92 insertions(+), 27 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index a14bf7c4fd..09948ac3e5 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -38,7 +38,6 @@ #include "modify.h" #include "math_special.h" #include "math_const.h" - #include "universe.h" using namespace LAMMPS_NS; @@ -96,6 +95,8 @@ void MinSpinOSO_LBFGS::init() alpha_damp = 1.0; discrete_factor = 10.0; num_mem = 3; + local_iter = 0; + maxepsrot = MY_2PI / (200.0); Min::init(); @@ -180,6 +181,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) if (nlocal_max < nlocal) { nlocal_max = nlocal; + local_iter = 0; memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs:g_old"); memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs:g_cur"); memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs:p_s"); @@ -198,26 +200,26 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) // optimize timestep accross processes / replicas // need a force calculation for timestep optimization - - if (iter == 0){ - energy_force(0); - dts = evaluate_dt(); - } - else dts = 1.0; + if (local_iter == 0) energy_force(0); + // to be checked + // if gneb calc., nreplica > 1 + // then calculate gradients of intermediate replicas - calc_gradient(dts); + if (nreplica > 1) { + if(ireplica != 0 && ireplica != nreplica-1) + calc_gradient(1.0); + } else calc_gradient(1.0); calc_search_direction(iter); // to be checked - // if gneb calc., nreplica > 0 + // if gneb calc., nreplica > 1 // then advance spins only if intermediate replica // otherwise (simple minimization), advance spins - if (nreplica > 0) { + if (nreplica > 1) { if(ireplica != 0 && ireplica != nreplica-1) advance_spins(); } else advance_spins(); - eprevious = ecurrent; ecurrent = energy_force(0); neval++; @@ -307,7 +309,7 @@ double MinSpinOSO_LBFGS::evaluate_dt() // define max timestep by dividing by the // inverse of max frequency by discrete_factor - + // std::cout << fmaxsqall << "\n"; dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall)); return dtmax; @@ -365,20 +367,31 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) double yr_global = 0.0; double beta_global = 0.0; - int m_index = iter % num_mem; // memory index + int m_index = local_iter % num_mem; // memory index int c_ind = 0; double *q; double *alpha; + double factor; + double scaling; + + if (nreplica > 1) { + if (ireplica == 0 || ireplica == nreplica - 1) { + factor = 0.0; + } + else factor = 1.0; + }else{ + factor = 1.0; + } + q = (double *) calloc(3*nlocal, sizeof(double)); alpha = (double *) calloc(num_mem, sizeof(double)); - // for some reason on a second iteration g_old = 0 - // so we make two iterations as steepest descent - - if (iter == 0){ // steepest descent direction + if (local_iter == 0){ // steepest descent direction + + scaling = maximum_rotation(g_cur); for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = -g_cur[i]; + p_s[i] = - g_cur[i] * factor * scaling; g_old[i] = g_cur[i]; ds[m_index][i] = 0.0; dy[m_index][i] = 0.0; @@ -392,7 +405,9 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) dyds += ds[m_index][i] * dy[m_index][i]; } MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); + if (update->multireplica == 1) { + dyds_global *= factor; dyds = dyds_global; MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld); } @@ -400,6 +415,17 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; else rho[m_index] = 1.0e60; + if (rho[m_index] < 0.0){ + local_iter = 0; + for (int k = 0; k < num_mem; k++){ + for (int i = 0; i < nlocal; i ++){ + ds[k][i] = 0.0; + dy[k][i] = 0.0; + } + } + return calc_search_direction(0); + } + // set the q vector for (int i = 0; i < 3 * nlocal; i++) { @@ -420,6 +446,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) } MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world); if (update->multireplica == 1) { + sq_global *= factor; sq = sq_global; MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } @@ -442,19 +469,22 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) } MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world); if (update->multireplica == 1) { + yy_global *= factor; yy = yy_global; MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } // calculate now search direction - if (fabs(yy_global) > 1.0e-60) { + double devis = rho[m_index] * yy_global; + + if (fabs(devis) > 1.0e-60) { for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = q[i] / (rho[m_index] * yy_global); + p_s[i] = factor * q[i] / devis; } }else{ for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = q[i] * 1.0e60; + p_s[i] = factor * q[i] * 1.0e60; } } @@ -472,6 +502,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world); if (update->multireplica == 1) { + yr_global *= factor; yr = yr_global; MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } @@ -481,12 +512,14 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) p_s[i] += ds[c_ind][i] * (alpha[c_ind] - beta); } } + scaling = maximum_rotation(p_s); for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = -1.0 * p_s[i]; + p_s[i] = - factor * p_s[i] * scaling; g_old[i] = g_cur[i]; } } + local_iter++; free(q); free(alpha); @@ -631,3 +664,33 @@ void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out) } } } + +double MinSpinOSO_LBFGS::maximum_rotation(double *p) +{ + double norm, norm_global, scaling, alpha; + int nlocal = atom->nlocal; + int ntotal = 0; + + norm = 0.0; + for (int i = 0; i < 3 * nlocal; i++) norm += p[i] * p[i]; + + MPI_Allreduce(&norm,&norm_global,1,MPI_DOUBLE,MPI_SUM,world); + if (update->multireplica == 1) { + norm = norm_global; + MPI_Allreduce(&norm,&norm_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } + + MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world); + if (update->multireplica == 1) { + nlocal = ntotal; + MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld); + } + + scaling = (maxepsrot * sqrt((double) ntotal / norm_global)); + + if (scaling < 1.0) alpha = scaling; + else alpha = 1.0; + + return alpha; +} + diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h index 3fc1d625dd..dfc4ec06ff 100644 --- a/src/SPIN/min_spin_oso_lbfgs.h +++ b/src/SPIN/min_spin_oso_lbfgs.h @@ -38,8 +38,8 @@ public: void advance_spins(); double fmnorm_sqr(); void calc_gradient(double); - void calc_search_direction(int); - + void calc_search_direction(int); + double maximum_rotation(double *); private: @@ -64,11 +64,13 @@ private: double **ds; // change in rotation matrix between two iterations, da double **dy; // change in gradients between two iterations, dg double *rho; // estimation of curvature - int num_mem; // number of stored steps + int num_mem; // number of stored steps + int local_iter; // number of times we call search_direction + double maxepsrot; - void vm3(const double *m, const double *v, double *out); - void rodrigues_rotation(const double *upp_tr, double *out); + void vm3(const double *, const double *, double *); + void rodrigues_rotation(const double *, double *); bigint last_negative; }; -- GitLab From f3985c853edace460556d87ff22ed81de884cb25 Mon Sep 17 00:00:00 2001 From: alxvov Date: Thu, 4 Jul 2019 18:19:57 +0000 Subject: [PATCH 068/487] local iter instead of iter --- src/SPIN/min_spin_oso_lbfgs.cpp | 12 ++++++------ src/SPIN/min_spin_oso_lbfgs.h | 2 +- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index 09948ac3e5..9687f2f64d 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -96,7 +96,7 @@ void MinSpinOSO_LBFGS::init() discrete_factor = 10.0; num_mem = 3; local_iter = 0; - maxepsrot = MY_2PI / (200.0); + maxepsrot = MY_2PI / (100.0); Min::init(); @@ -209,7 +209,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) if(ireplica != 0 && ireplica != nreplica-1) calc_gradient(1.0); } else calc_gradient(1.0); - calc_search_direction(iter); + calc_search_direction(); // to be checked // if gneb calc., nreplica > 1 @@ -351,7 +351,7 @@ void MinSpinOSO_LBFGS::calc_gradient(double dts) Optimization' Second Edition, 2006 (p. 177) ---------------------------------------------------------------------- */ -void MinSpinOSO_LBFGS::calc_search_direction(int iter) +void MinSpinOSO_LBFGS::calc_search_direction() { int nlocal = atom->nlocal; @@ -418,12 +418,12 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) if (rho[m_index] < 0.0){ local_iter = 0; for (int k = 0; k < num_mem; k++){ - for (int i = 0; i < nlocal; i ++){ + for (int i = 0; i < nlocal; i ++){ ds[k][i] = 0.0; dy[k][i] = 0.0; } } - return calc_search_direction(0); + return calc_search_direction(); } // set the q vector @@ -491,7 +491,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter) for (int k = 0; k < num_mem; k++){ // this loop should run from the oldest memory to the newest one. - if (iter < num_mem) c_ind = k; + if (local_iter < num_mem) c_ind = k; else c_ind = (k + m_index + 1) % num_mem; // dot product between p and da diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h index dfc4ec06ff..c0f8dc484d 100644 --- a/src/SPIN/min_spin_oso_lbfgs.h +++ b/src/SPIN/min_spin_oso_lbfgs.h @@ -38,7 +38,7 @@ public: void advance_spins(); double fmnorm_sqr(); void calc_gradient(double); - void calc_search_direction(int); + void calc_search_direction(); double maximum_rotation(double *); private: -- GitLab From 79f8e422f9f8ee044db5b9e5cb7cee6b637e3dff Mon Sep 17 00:00:00 2001 From: alxvov Date: Thu, 4 Jul 2019 18:21:07 +0000 Subject: [PATCH 069/487] indentation --- src/SPIN/min_spin_oso_lbfgs.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index 9687f2f64d..fd83e7b460 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -418,7 +418,7 @@ void MinSpinOSO_LBFGS::calc_search_direction() if (rho[m_index] < 0.0){ local_iter = 0; for (int k = 0; k < num_mem; k++){ - for (int i = 0; i < nlocal; i ++){ + for (int i = 0; i < nlocal; i ++){ ds[k][i] = 0.0; dy[k][i] = 0.0; } -- GitLab From bb325a335ed3c8a8e612142aff2547461a3c35d3 Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 10 Jul 2019 09:52:39 -0600 Subject: [PATCH 070/487] Commit1 JT 070919 - test energy/torque modif with etotal --- src/SPIN/pair_spin_dmi.cpp | 8 ++++---- src/SPIN/pair_spin_exchange.cpp | 8 ++++---- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 41430d230f..817d933698 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -317,7 +317,7 @@ void PairSpinDmi::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; + evdwl *= 0.5*hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, @@ -431,9 +431,9 @@ void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double dmiy = eij[2]*v_dmx[itype][jtype] - eij[0]*v_dmz[itype][jtype]; dmiz = eij[0]*v_dmy[itype][jtype] - eij[1]*v_dmx[itype][jtype]; - fmi[0] -= (dmiy*spj[2] - dmiz*spj[1]); - fmi[1] -= (dmiz*spj[0] - dmix*spj[2]); - fmi[2] -= (dmix*spj[1] - dmiy*spj[0]); + fmi[0] -= 2.0*(dmiy*spj[2] - dmiz*spj[1]); + fmi[1] -= 2.0*(dmiz*spj[0] - dmix*spj[2]); + fmi[2] -= 2.0*(dmix*spj[1] - dmiy*spj[0]); } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 93b6d9501e..721002acba 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -300,7 +300,7 @@ void PairSpinExchange::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; + evdwl *= 0.5*hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, @@ -409,9 +409,9 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); - fmi[0] += Jex*spj[0]; - fmi[1] += Jex*spj[1]; - fmi[2] += Jex*spj[2]; + fmi[0] += 2.0*Jex*spj[0]; + fmi[1] += 2.0*Jex*spj[1]; + fmi[2] += 2.0*Jex*spj[2]; } /* ---------------------------------------------------------------------- -- GitLab From 2b2a9e775eed2d8991d776e3f50afd9f678f130c Mon Sep 17 00:00:00 2001 From: alxvov Date: Thu, 11 Jul 2019 08:24:28 +0000 Subject: [PATCH 071/487] fix memory, add sp_copy --- src/SPIN/min_spin_oso_lbfgs_ls.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp index 2e124466ac..0d9c2d7c51 100644 --- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp +++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp @@ -64,7 +64,7 @@ static const char cite_minstyle_spin_oso_lbfgs_ls[] = /* ---------------------------------------------------------------------- */ MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) : - Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL) + Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL), sp_copy(NULL) { if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs_ls); nlocal_max = 0; -- GitLab From 6238ad321228ef4320dc0f006b30f6e150ed7890 Mon Sep 17 00:00:00 2001 From: alxvov Date: Thu, 11 Jul 2019 14:18:42 +0000 Subject: [PATCH 072/487] local iterator, broadcast more --- src/SPIN/min_spin_oso_lbfgs_ls.cpp | 100 ++++++++++++++++++++--------- src/SPIN/min_spin_oso_lbfgs_ls.h | 6 +- 2 files changed, 75 insertions(+), 31 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp index 0d9c2d7c51..e1a6ae99d5 100644 --- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp +++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp @@ -38,6 +38,7 @@ #include "modify.h" #include "math_special.h" #include "math_const.h" +#include "universe.h" #include @@ -68,6 +69,13 @@ MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) : { if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs_ls); nlocal_max = 0; + + // nreplica = number of partitions + // ireplica = which world I am in universe + + nreplica = universe->nworlds; + ireplica = universe->iworld; + } /* ---------------------------------------------------------------------- */ @@ -90,6 +98,7 @@ void MinSpinOSO_LBFGS_LS::init() alpha_damp = 1.0; discrete_factor = 10.0; num_mem = 3; + local_iter = 0; der_e_cur = 0.0; der_e_pr = 0.0; use_line_search = 1; @@ -189,7 +198,6 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy"); } - for (int iter = 0; iter < maxiter; iter++) { if (timer->check_timeout(niter)) @@ -201,13 +209,12 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) // optimize timestep accross processes / replicas // need a force calculation for timestep optimization - if (iter == 0){ + if (local_iter == 0){ ecurrent = energy_force(0); calc_gradient(1.0); neval++; - }else{ } - calc_search_direction(iter); + calc_search_direction(); if (use_line_search) { der_e_cur = 0.0; @@ -365,7 +372,7 @@ void MinSpinOSO_LBFGS_LS::calc_gradient(double dts) Optimization' Second Edition, 2006 (p. 177) ---------------------------------------------------------------------- */ -void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) +void MinSpinOSO_LBFGS_LS::calc_search_direction() { int nlocal = atom->nlocal; @@ -381,41 +388,64 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) double yr_global = 0.0; double beta_global = 0.0; - int m_index = iter % num_mem; // memory index + int m_index = local_iter % num_mem; // memory index int c_ind = 0; double *q; double *alpha; + double factor; + + if (nreplica > 1) { + if (ireplica == 0 || ireplica == nreplica - 1) { + factor = 0.0; + } + else factor = 1.0; + }else{ + factor = 1.0; + } + q = (double *) calloc(3*nlocal, sizeof(double)); alpha = (double *) calloc(num_mem, sizeof(double)); - // for some reason on a second iteration g_old = 0 - // so we make two iterations as steepest descent - - if (iter == 0){ // steepest descent direction + if (local_iter == 0){ // steepest descent direction for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = -g_cur[i]; g_old[i] = g_cur[i]; - ds[m_index][i] = 0.0; - dy[m_index][i] = 0.0; - + for (int k = 0; k < num_mem; k++){ + ds[k][i] = 0.0; + dy[k][i] = 0.0; + rho[k] = 0.0; + } } } else { - dyds = 0.0; - for (int i = 0; i < 3 * nlocal; i++) { - ds[m_index][i] = p_s[i]; - dy[m_index][i] = g_cur[i] - g_old[i]; - dyds += ds[m_index][i] * dy[m_index][i]; - } + dyds = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + ds[m_index][i] = p_s[i]; + dy[m_index][i] = g_cur[i] - g_old[i]; + dyds += ds[m_index][i] * dy[m_index][i]; + } MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); + if (update->multireplica == 1) { + dyds_global *= factor; dyds = dyds_global; - MPI_Allreduce(&dyds_global,&dyds,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld); } - if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; + if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; else rho[m_index] = 1.0e60; + if (rho[m_index] < 0.0){ + local_iter = 0; + for (int k = 0; k < num_mem; k++){ + for (int i = 0; i < nlocal; i ++){ + ds[k][i] = 0.0; + dy[k][i] = 0.0; + } + } + return calc_search_direction(); + } + // set the q vector for (int i = 0; i < 3 * nlocal; i++) { @@ -436,9 +466,11 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) } MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world); if (update->multireplica == 1) { + sq_global *= factor; sq = sq_global; - MPI_Allreduce(&sq_global,&sq,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } + // update alpha alpha[c_ind] = rho[c_ind] * sq_global; @@ -457,26 +489,29 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) } MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world); if (update->multireplica == 1) { + yy_global *= factor; yy = yy_global; - MPI_Allreduce(&yy_global,&yy,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } // calculate now search direction - if (fabs(yy_global) > 1.0e-60) { + double devis = rho[m_index] * yy_global; + + if (fabs(devis) > 1.0e-60) { for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = q[i] / (rho[m_index] * yy_global); + p_s[i] = factor * q[i] / devis; } }else{ for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = q[i] * 1.0e60; + p_s[i] = factor * q[i] * 1.0e60; } } for (int k = 0; k < num_mem; k++){ // this loop should run from the oldest memory to the newest one. - if (iter < num_mem) c_ind = k; + if (local_iter < num_mem) c_ind = k; else c_ind = (k + m_index + 1) % num_mem; // dot product between p and da @@ -484,10 +519,12 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) for (int i = 0; i < 3 * nlocal; i++) { yr += dy[c_ind][i] * p_s[i]; } + MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world); if (update->multireplica == 1) { + yr_global *= factor; yr = yr_global; - MPI_Allreduce(&yr_global,&yr,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } beta = rho[c_ind] * yr_global; @@ -496,11 +533,12 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction(int iter) } } for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = -1.0 * p_s[i]; + p_s[i] = - factor * p_s[i]; g_old[i] = g_cur[i]; } } + local_iter++; free(q); free(alpha); @@ -705,7 +743,7 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index) der_e_cur = e_and_d[1]; index++; - if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 3){ + if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 5){ MPI_Bcast(&b,1,MPI_DOUBLE,0,world); for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = b * p_s[i]; @@ -728,6 +766,8 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index) // has minimum at alpha below. We do not check boundaries. alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1); + MPI_Bcast(&alpha,1,MPI_DOUBLE,0,world); + if (alpha < 0.0) alpha = r/2.0; for (int i = 0; i < nlocal; i++) { diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.h b/src/SPIN/min_spin_oso_lbfgs_ls.h index 3e0e608ecb..eeaf20adf4 100644 --- a/src/SPIN/min_spin_oso_lbfgs_ls.h +++ b/src/SPIN/min_spin_oso_lbfgs_ls.h @@ -38,9 +38,12 @@ public: void advance_spins(); double fmnorm_sqr(); void calc_gradient(double); - void calc_search_direction(int); + void calc_search_direction(); private: + // test + int ireplica,nreplica; + // global and spin timesteps int nlocal_max; // max value of nlocal (for size of lists) @@ -62,6 +65,7 @@ private: double **sp_copy; // copy of the spins int num_mem; // number of stored steps + int local_iter; double der_e_cur; // current derivative along search dir. double der_e_pr; // previous derivative along search dir. -- GitLab From 226e68a784ca00aaa69db53ef91a4a847a877216 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 12 Jul 2019 22:42:23 -0400 Subject: [PATCH 073/487] Rename Pair::pairTensor() => Pair::hessian_twobody() --- src/pair.cpp | 2 +- src/pair.h | 2 +- src/pair_lj_smooth_linear.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/pair.cpp b/src/pair.cpp index 43fc9bc907..ea2ad9509e 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -1746,7 +1746,7 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits, /* ---------------------------------------------------------------------- */ -void Pair::pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]) { +void Pair::hessian_twobody(double fforce, double dfac, double delr[3], double phiTensor[6]) { int m = 0; for (int k=0; k<3; k++) { phiTensor[m] = fforce; diff --git a/src/pair.h b/src/pair.h index d85b9af0c3..38772d2f5d 100644 --- a/src/pair.h +++ b/src/pair.h @@ -149,7 +149,7 @@ class Pair : protected Pointers { return 0.0; } - void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]); + void hessian_twobody(double fforce, double dfac, double delr[3], double phiTensor[6]); virtual double single_hessian(int, int, int, int, double, double[3], double, double, diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 3ebdda4143..8d77436780 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -368,6 +368,6 @@ double PairLJSmoothLinear::single_hessian(int /*i*/, int /*j*/, int itype, int j + (r-cut[itype][jtype])*dljcut[itype][jtype]; double d2r = factor_lj * r6inv * (13.0*lj1[itype][jtype]*r6inv - 7.0*lj2[itype][jtype])/rsq; - pairTensor(fforce, -(fforce + d2r) / rsq, delr, d2u); + hessian_twobody(fforce, -(fforce + d2r) / rsq, delr, d2u); return factor_lj*philj; } -- GitLab From 2a04e41287dd9b86e5fcce026da8bef296933481 Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Fri, 12 Jul 2019 22:43:05 -0400 Subject: [PATCH 074/487] Add pointers between doc pages for compute hma and dynamical matrix --- doc/src/compute_hma.txt | 6 +++++- doc/src/dynamical_matrix.txt | 3 +++ 2 files changed, 8 insertions(+), 1 deletion(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index 35a92664df..863ee86159 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -159,7 +159,7 @@ scalar value will be in energy "units"_units.html. [Restrictions:] -This compute is distributed as the USER-HMA package. It is only +This compute is part of the USER-MISC package. It is only enabled if LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. @@ -169,6 +169,10 @@ Usage restricted to canonical (NVT) ensemble simulation only. "compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html +"dynamical matrix"_dynamical_matrix.html provides a finite difference +formulation of the hessian provided by Pair's single_hessian, which is used by +this compute. + [Default:] none :line diff --git a/doc/src/dynamical_matrix.txt b/doc/src/dynamical_matrix.txt index a7dc4e442e..6291bdec52 100644 --- a/doc/src/dynamical_matrix.txt +++ b/doc/src/dynamical_matrix.txt @@ -47,6 +47,9 @@ package"_Build_package.html doc page for more info. "fix phonon"_fix_phonon.html +"compute hma"_compute_hma.html uses an analytic formulation of the hessian +provided by Pair's single_hessian. + [Default:] The default settings are file = "dynmat.dyn", binary = no -- GitLab From 095b4f11d8960893c1cf59858edc73812c2d059a Mon Sep 17 00:00:00 2001 From: Jun-Chieh Wang Date: Wed, 17 Jul 2019 19:04:06 -0700 Subject: [PATCH 075/487] throw away random numbers --- src/fix_deposit.cpp | 880 ++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 880 insertions(+) create mode 100644 src/fix_deposit.cpp diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp new file mode 100644 index 0000000000..ca841b49bd --- /dev/null +++ b/src/fix_deposit.cpp @@ -0,0 +1,880 @@ +/* ---------------------------------------------------------------------- + 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 "fix_deposit.h" +#include "atom.h" +#include "atom_vec.h" +#include "molecule.h" +#include "force.h" +#include "update.h" +#include "modify.h" +#include "fix.h" +#include "comm.h" +#include "domain.h" +#include "lattice.h" +#include "region.h" +#include "random_park.h" +#include "math_extra.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; + +enum{ATOM,MOLECULE}; +enum{DIST_UNIFORM,DIST_GAUSSIAN}; + +#define EPSILON 1.0e6 + +/* ---------------------------------------------------------------------- */ + +FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), idregion(NULL), idrigid(NULL), + idshake(NULL), onemols(NULL), molfrac(NULL), coords(NULL), imageflags(NULL), + fixrigid(NULL), fixshake(NULL), random(NULL) +{ + if (narg < 7) error->all(FLERR,"Illegal fix deposit command"); + + restart_global = 1; + time_depend = 1; + + // required args + + ninsert = force->inumeric(FLERR,arg[3]); + ntype = force->inumeric(FLERR,arg[4]); + nfreq = force->inumeric(FLERR,arg[5]); + seed = force->inumeric(FLERR,arg[6]); + + if (seed <= 0) error->all(FLERR,"Illegal fix deposit command"); + + // read options from end of input line + + options(narg-7,&arg[7]); + + // error check on type + + if (mode == ATOM && (ntype <= 0 || ntype > atom->ntypes)) + error->all(FLERR,"Invalid atom type in fix deposit command"); + + // error checks on region and its extent being inside simulation box + + if (iregion == -1) error->all(FLERR,"Must specify a region in fix deposit"); + if (domain->regions[iregion]->bboxflag == 0) + error->all(FLERR,"Fix deposit region does not support a bounding box"); + if (domain->regions[iregion]->dynamic_check()) + error->all(FLERR,"Fix deposit region cannot be dynamic"); + + xlo = domain->regions[iregion]->extent_xlo; + xhi = domain->regions[iregion]->extent_xhi; + ylo = domain->regions[iregion]->extent_ylo; + yhi = domain->regions[iregion]->extent_yhi; + zlo = domain->regions[iregion]->extent_zlo; + zhi = domain->regions[iregion]->extent_zhi; + + if (domain->triclinic == 0) { + if (xlo < domain->boxlo[0] || xhi > domain->boxhi[0] || + ylo < domain->boxlo[1] || yhi > domain->boxhi[1] || + zlo < domain->boxlo[2] || zhi > domain->boxhi[2]) + error->all(FLERR,"Deposition region extends outside simulation box"); + } else { + if (xlo < domain->boxlo_bound[0] || xhi > domain->boxhi_bound[0] || + ylo < domain->boxlo_bound[1] || yhi > domain->boxhi_bound[1] || + zlo < domain->boxlo_bound[2] || zhi > domain->boxhi_bound[2]) + error->all(FLERR,"Deposition region extends outside simulation box"); + } + + // error check and further setup for mode = MOLECULE + + if (atom->tag_enable == 0) + error->all(FLERR,"Cannot use fix_deposit unless atoms have IDs"); + + if (mode == MOLECULE) { + for (int i = 0; i < nmol; i++) { + if (onemols[i]->xflag == 0) + error->all(FLERR,"Fix deposit molecule must have coordinates"); + if (onemols[i]->typeflag == 0) + error->all(FLERR,"Fix deposit molecule must have atom types"); + if (ntype+onemols[i]->ntypes <= 0 || + ntype+onemols[i]->ntypes > atom->ntypes) + error->all(FLERR,"Invalid atom type in fix deposit mol command"); + + if (atom->molecular == 2 && onemols != atom->avec->onemols) + error->all(FLERR,"Fix deposit molecule template ID must be same " + "as atom_style template ID"); + onemols[i]->check_attributes(0); + + // fix deposit uses geoemetric center of molecule for insertion + + onemols[i]->compute_center(); + } + } + + if (rigidflag && mode == ATOM) + error->all(FLERR,"Cannot use fix deposit rigid and not molecule"); + if (shakeflag && mode == ATOM) + error->all(FLERR,"Cannot use fix deposit shake and not molecule"); + if (rigidflag && shakeflag) + error->all(FLERR,"Cannot use fix deposit rigid and shake"); + + // setup of coords and imageflags array + + if (mode == ATOM) natom_max = 1; + else { + natom_max = 0; + for (int i = 0; i < nmol; i++) + natom_max = MAX(natom_max,onemols[i]->natoms); + } + memory->create(coords,natom_max,3,"deposit:coords"); + memory->create(imageflags,natom_max,"deposit:imageflags"); + + // setup scaling + + double xscale,yscale,zscale; + if (scaleflag) { + xscale = domain->lattice->xlattice; + yscale = domain->lattice->ylattice; + zscale = domain->lattice->zlattice; + } + else xscale = yscale = zscale = 1.0; + + // apply scaling to all input parameters with dist/vel units + + if (domain->dimension == 2) { + lo *= yscale; + hi *= yscale; + rate *= yscale; + } else { + lo *= zscale; + hi *= zscale; + rate *= zscale; + } + deltasq *= xscale*xscale; + nearsq *= xscale*xscale; + vxlo *= xscale; + vxhi *= xscale; + vylo *= yscale; + vyhi *= yscale; + vzlo *= zscale; + vzhi *= zscale; + xmid *= xscale; + ymid *= yscale; + zmid *= zscale; + sigma *= xscale; // same as in region sphere + tx *= xscale; + ty *= yscale; + tz *= zscale; + + // find current max atom and molecule IDs if necessary + + if (idnext) find_maxid(); + + // random number generator, same for all procs + + random = new RanPark(lmp,seed); + + // set up reneighboring + + force_reneighbor = 1; + next_reneighbor = update->ntimestep + 1; + nfirst = next_reneighbor; + ninserted = 0; +} + +/* ---------------------------------------------------------------------- */ + +FixDeposit::~FixDeposit() +{ + delete random; + delete [] molfrac; + delete [] idrigid; + delete [] idshake; + delete [] idregion; + memory->destroy(coords); + memory->destroy(imageflags); +} + +/* ---------------------------------------------------------------------- */ + +int FixDeposit::setmask() +{ + int mask = 0; + mask |= PRE_EXCHANGE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixDeposit::init() +{ + // set index and check validity of region + + iregion = domain->find_region(idregion); + if (iregion == -1) + error->all(FLERR,"Region ID for fix deposit does not exist"); + + // if rigidflag defined, check for rigid/small fix + // its molecule template must be same as this one + + fixrigid = NULL; + if (rigidflag) { + int ifix = modify->find_fix(idrigid); + if (ifix < 0) error->all(FLERR,"Fix deposit rigid fix does not exist"); + fixrigid = modify->fix[ifix]; + int tmp; + if (onemols != (Molecule **) fixrigid->extract("onemol",tmp)) + error->all(FLERR, + "Fix deposit and fix rigid/small not using " + "same molecule template ID"); + } + + // if shakeflag defined, check for SHAKE fix + // its molecule template must be same as this one + + fixshake = NULL; + if (shakeflag) { + int ifix = modify->find_fix(idshake); + if (ifix < 0) error->all(FLERR,"Fix deposit shake fix does not exist"); + fixshake = modify->fix[ifix]; + int tmp; + if (onemols != (Molecule **) fixshake->extract("onemol",tmp)) + error->all(FLERR,"Fix deposit and fix shake not using " + "same molecule template ID"); + } + + // for finite size spherical particles: + // warn if near < 2 * maxrad of existing and inserted particles + // since may lead to overlaps + // if inserted molecule does not define diameters, + // use AtomVecSphere::create_atom() default radius = 0.5 + + if (atom->radius_flag) { + double *radius = atom->radius; + int nlocal = atom->nlocal; + + double maxrad = 0.0; + for (int i = 0; i < nlocal; i++) + maxrad = MAX(maxrad,radius[i]); + + double maxradall; + MPI_Allreduce(&maxrad,&maxradall,1,MPI_DOUBLE,MPI_MAX,world); + + double maxradinsert = 0.0; + if (mode == MOLECULE) { + for (int i = 0; i < nmol; i++) { + if (onemols[i]->radiusflag) + maxradinsert = MAX(maxradinsert,onemols[i]->maxradius); + else maxradinsert = MAX(maxradinsert,0.5); + } + } else maxradinsert = 0.5; + + double separation = MAX(2.0*maxradinsert,maxradall+maxradinsert); + if (sqrt(nearsq) < separation && comm->me == 0) { + char str[128]; + sprintf(str,"Fix deposit near setting < possible overlap separation %g", + separation); + error->warning(FLERR,str); + } + } +} + +/* ---------------------------------------------------------------------- + perform particle insertion +------------------------------------------------------------------------- */ + +void FixDeposit::pre_exchange() +{ + int i,m,n,nlocalprev,imol,natom,flag,flagall; + double coord[3],lamda[3],delx,dely,delz,rsq; + double r[3],vnew[3],rotmat[3][3],quat[4]; + double *newcoord; + + // just return if should not be called on this timestep + + if (next_reneighbor != update->ntimestep) return; + + // clear ghost count and any ghost bonus data internal to AtomVec + // same logic as beginning of Comm::exchange() + // do it now b/c inserting atoms will overwrite ghost atoms + + atom->nghost = 0; + atom->avec->clear_bonus(); + + // compute current offset = bottom of insertion volume + + double offset = 0.0; + if (rateflag) offset = (update->ntimestep - nfirst) * update->dt * rate; + + double *sublo,*subhi; + if (domain->triclinic == 0) { + sublo = domain->sublo; + subhi = domain->subhi; + } else { + sublo = domain->sublo_lamda; + subhi = domain->subhi_lamda; + } + + // find current max atom and molecule IDs if necessary + + if (!idnext) find_maxid(); + + // attempt an insertion until successful + + int dimension = domain->dimension; + + int success = 0; + int attempt = 0; + while (attempt < maxattempt) { + attempt++; + + // choose random position for new particle within region + if (distflag == DIST_UNIFORM) { + // throw away the first few numbers to avoid the unexpected correlations + double tmp_rand; + for (int ii=0; ii < 30; ii++) { + tmp_rand = random->uniform(); + } + do { + coord[0] = xlo + random->uniform() * (xhi-xlo); + coord[1] = ylo + random->uniform() * (yhi-ylo); + coord[2] = zlo + random->uniform() * (zhi-zlo); + } while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0); + } else if (distflag == DIST_GAUSSIAN) { + do { + coord[0] = xmid + random->gaussian() * sigma; + coord[1] = ymid + random->gaussian() * sigma; + coord[2] = zmid + random->gaussian() * sigma; + } while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0); + } else error->all(FLERR,"Unknown particle distribution in fix deposit"); + + // adjust vertical coord by offset + + if (dimension == 2) coord[1] += offset; + else coord[2] += offset; + + // if global, reset vertical coord to be lo-hi above highest atom + // if local, reset vertical coord to be lo-hi above highest "nearby" atom + // local computation computes lateral distance between 2 particles w/ PBC + // when done, have final coord of atom or center pt of molecule + + if (globalflag || localflag) { + int dim; + double max,maxall,delx,dely,delz,rsq; + + if (dimension == 2) { + dim = 1; + max = domain->boxlo[1]; + } else { + dim = 2; + max = domain->boxlo[2]; + } + + double **x = atom->x; + int nlocal = atom->nlocal; + for (i = 0; i < nlocal; i++) { + if (localflag) { + delx = coord[0] - x[i][0]; + dely = coord[1] - x[i][1]; + delz = 0.0; + domain->minimum_image(delx,dely,delz); + if (dimension == 2) rsq = delx*delx; + else rsq = delx*delx + dely*dely; + if (rsq > deltasq) continue; + } + if (x[i][dim] > max) max = x[i][dim]; + } + + MPI_Allreduce(&max,&maxall,1,MPI_DOUBLE,MPI_MAX,world); + if (dimension == 2) + coord[1] = maxall + lo + random->uniform()*(hi-lo); + else + coord[2] = maxall + lo + random->uniform()*(hi-lo); + } + + // coords = coords of all atoms + // for molecule, perform random rotation around center pt + // apply PBC so final coords are inside box + // also modify image flags due to PBC + + if (mode == ATOM) { + natom = 1; + coords[0][0] = coord[0]; + coords[0][1] = coord[1]; + coords[0][2] = coord[2]; + imageflags[0] = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + } else { + double rng = random->uniform(); + imol = 0; + while (rng > molfrac[imol]) imol++; + natom = onemols[imol]->natoms; + if (dimension == 3) { + r[0] = random->uniform() - 0.5; + r[1] = random->uniform() - 0.5; + r[2] = random->uniform() - 0.5; + } else { + r[0] = r[1] = 0.0; + r[2] = 1.0; + } + double theta = random->uniform() * MY_2PI; + MathExtra::norm3(r); + MathExtra::axisangle_to_quat(r,theta,quat); + MathExtra::quat_to_mat(quat,rotmat); + for (i = 0; i < natom; i++) { + MathExtra::matvec(rotmat,onemols[imol]->dx[i],coords[i]); + coords[i][0] += coord[0]; + coords[i][1] += coord[1]; + coords[i][2] += coord[2]; + + imageflags[i] = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + domain->remap(coords[i],imageflags[i]); + } + } + + // check distance between any existing atom and any inserted atom + // if less than near, try again + // use minimum_image() to account for PBC + + double **x = atom->x; + int nlocal = atom->nlocal; + + flag = 0; + for (m = 0; m < natom; m++) { + for (i = 0; i < nlocal; i++) { + delx = coords[m][0] - x[i][0]; + dely = coords[m][1] - x[i][1]; + delz = coords[m][2] - x[i][2]; + domain->minimum_image(delx,dely,delz); + rsq = delx*delx + dely*dely + delz*delz; + if (rsq < nearsq) flag = 1; + } + } + MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_MAX,world); + if (flagall) continue; + + // proceed with insertion + + nlocalprev = atom->nlocal; + + // choose random velocity for new particle + // used for every atom in molecule + + vnew[0] = vxlo + random->uniform() * (vxhi-vxlo); + vnew[1] = vylo + random->uniform() * (vyhi-vylo); + vnew[2] = vzlo + random->uniform() * (vzhi-vzlo); + + // if target specified, change velocity vector accordingly + + if (targetflag) { + double vel = sqrt(vnew[0]*vnew[0] + vnew[1]*vnew[1] + vnew[2]*vnew[2]); + delx = tx - coord[0]; + dely = ty - coord[1]; + delz = tz - coord[2]; + double rsq = delx*delx + dely*dely + delz*delz; + if (rsq > 0.0) { + double rinv = sqrt(1.0/rsq); + vnew[0] = delx*rinv*vel; + vnew[1] = dely*rinv*vel; + vnew[2] = delz*rinv*vel; + } + } + + // check if new atoms are in my sub-box or above it if I am highest proc + // if so, add atom to my list via create_atom() + // initialize additional info about the atoms + // set group mask to "all" plus fix group + + for (m = 0; m < natom; m++) { + if (domain->triclinic) { + domain->x2lamda(coords[m],lamda); + newcoord = lamda; + } else newcoord = coords[m]; + + flag = 0; + if (newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] && + newcoord[1] >= sublo[1] && newcoord[1] < subhi[1] && + newcoord[2] >= sublo[2] && newcoord[2] < subhi[2]) flag = 1; + else if (dimension == 3 && newcoord[2] >= domain->boxhi[2]) { + if (comm->layout != Comm::LAYOUT_TILED) { + if (comm->myloc[2] == comm->procgrid[2]-1 && + newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] && + newcoord[1] >= sublo[1] && newcoord[1] < subhi[1]) flag = 1; + } else { + if (comm->mysplit[2][1] == 1.0 && + newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] && + newcoord[1] >= sublo[1] && newcoord[1] < subhi[1]) flag = 1; + } + } else if (dimension == 2 && newcoord[1] >= domain->boxhi[1]) { + if (comm->layout != Comm::LAYOUT_TILED) { + if (comm->myloc[1] == comm->procgrid[1]-1 && + newcoord[0] >= sublo[0] && newcoord[0] < subhi[0]) flag = 1; + } else { + if (comm->mysplit[1][1] == 1.0 && + newcoord[0] >= sublo[0] && newcoord[0] < subhi[0]) flag = 1; + } + } + + if (flag) { + if (mode == ATOM) atom->avec->create_atom(ntype,coords[m]); + else atom->avec->create_atom(ntype+onemols[imol]->type[m],coords[m]); + n = atom->nlocal - 1; + atom->tag[n] = maxtag_all + m+1; + if (mode == MOLECULE) { + if (atom->molecule_flag) atom->molecule[n] = maxmol_all+1; + if (atom->molecular == 2) { + atom->molindex[n] = 0; + atom->molatom[n] = m; + } + } + atom->mask[n] = 1 | groupbit; + atom->image[n] = imageflags[m]; + atom->v[n][0] = vnew[0]; + atom->v[n][1] = vnew[1]; + atom->v[n][2] = vnew[2]; + if (mode == MOLECULE) { + onemols[imol]->quat_external = quat; + atom->add_molecule_atom(onemols[imol],m,n,maxtag_all); + } + modify->create_attribute(n); + } + } + + // FixRigidSmall::set_molecule stores rigid body attributes + // coord is new position of geometric center of mol, not COM + // FixShake::set_molecule stores shake info for molecule + + if (rigidflag) + fixrigid->set_molecule(nlocalprev,maxtag_all,imol,coord,vnew,quat); + else if (shakeflag) + fixshake->set_molecule(nlocalprev,maxtag_all,imol,coord,vnew,quat); + + // old code: unsuccessful if no proc performed insertion of an atom + // don't think that check is necessary + // if get this far, should always be succesful + // would be hard to undo partial insertion for a molecule + // better to check how many atoms could be inserted (w/out inserting) + // then sum to insure all are inserted, before doing actual insertion + // MPI_Allreduce(&flag,&success,1,MPI_INT,MPI_MAX,world); + + success = 1; + break; + } + + // warn if not successful b/c too many attempts + + if (!success && comm->me == 0) + error->warning(FLERR,"Particle deposition was unsuccessful",0); + + // reset global natoms,nbonds,etc + // increment maxtag_all and maxmol_all if necessary + // if global map exists, reset it now instead of waiting for comm + // since other pre-exchange fixes may use it + // invoke map_init() b/c atom count has grown + + if (success) { + atom->natoms += natom; + if (atom->natoms < 0) + error->all(FLERR,"Too many total atoms"); + if (mode == MOLECULE) { + atom->nbonds += onemols[imol]->nbonds; + atom->nangles += onemols[imol]->nangles; + atom->ndihedrals += onemols[imol]->ndihedrals; + atom->nimpropers += onemols[imol]->nimpropers; + } + maxtag_all += natom; + if (maxtag_all >= MAXTAGINT) + error->all(FLERR,"New atom IDs exceed maximum allowed ID"); + if (mode == MOLECULE && atom->molecule_flag) maxmol_all++; + if (atom->map_style) { + atom->map_init(); + atom->map_set(); + } + } + + // next timestep to insert + // next_reneighbor = 0 if done + + if (success) ninserted++; + if (ninserted < ninsert) next_reneighbor += nfreq; + else next_reneighbor = 0; +} + +/* ---------------------------------------------------------------------- + maxtag_all = current max atom ID for all atoms + maxmol_all = current max molecule ID for all atoms +------------------------------------------------------------------------- */ + +void FixDeposit::find_maxid() +{ + tagint *tag = atom->tag; + tagint *molecule = atom->molecule; + int nlocal = atom->nlocal; + + tagint max = 0; + for (int i = 0; i < nlocal; i++) max = MAX(max,tag[i]); + MPI_Allreduce(&max,&maxtag_all,1,MPI_LMP_TAGINT,MPI_MAX,world); + + if (mode == MOLECULE && molecule) { + max = 0; + for (int i = 0; i < nlocal; i++) max = MAX(max,molecule[i]); + MPI_Allreduce(&max,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); + } +} + +/* ---------------------------------------------------------------------- + parse optional parameters at end of input line +------------------------------------------------------------------------- */ + +void FixDeposit::options(int narg, char **arg) +{ + // defaults + + iregion = -1; + idregion = NULL; + mode = ATOM; + molfrac = NULL; + rigidflag = 0; + idrigid = NULL; + shakeflag = 0; + idshake = NULL; + idnext = 0; + globalflag = localflag = 0; + lo = hi = deltasq = 0.0; + nearsq = 0.0; + maxattempt = 10; + rateflag = 0; + vxlo = vxhi = vylo = vyhi = vzlo = vzhi = 0.0; + distflag = DIST_UNIFORM; + sigma = 1.0; + xmid = ymid = zmid = 0.0; + scaleflag = 1; + targetflag = 0; + + int iarg = 0; + while (iarg < narg) { + if (strcmp(arg[iarg],"region") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); + iregion = domain->find_region(arg[iarg+1]); + if (iregion == -1) + error->all(FLERR,"Region ID for fix deposit does not exist"); + int n = strlen(arg[iarg+1]) + 1; + idregion = new char[n]; + strcpy(idregion,arg[iarg+1]); + iarg += 2; + + } else if (strcmp(arg[iarg],"mol") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); + int imol = atom->find_molecule(arg[iarg+1]); + if (imol == -1) + error->all(FLERR,"Molecule template ID for fix deposit does not exist"); + mode = MOLECULE; + onemols = &atom->molecules[imol]; + nmol = onemols[0]->nset; + delete [] molfrac; + molfrac = new double[nmol]; + molfrac[0] = 1.0/nmol; + for (int i = 1; i < nmol-1; i++) molfrac[i] = molfrac[i-1] + 1.0/nmol; + molfrac[nmol-1] = 1.0; + iarg += 2; + } else if (strcmp(arg[iarg],"molfrac") == 0) { + if (mode != MOLECULE) error->all(FLERR,"Illegal fix deposit command"); + if (iarg+nmol+1 > narg) error->all(FLERR,"Illegal fix deposit command"); + molfrac[0] = force->numeric(FLERR,arg[iarg+1]); + for (int i = 1; i < nmol; i++) + molfrac[i] = molfrac[i-1] + force->numeric(FLERR,arg[iarg+i+1]); + if (molfrac[nmol-1] < 1.0-EPSILON || molfrac[nmol-1] > 1.0+EPSILON) + error->all(FLERR,"Illegal fix deposit command"); + molfrac[nmol-1] = 1.0; + iarg += nmol+1; + + } else if (strcmp(arg[iarg],"rigid") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); + int n = strlen(arg[iarg+1]) + 1; + delete [] idrigid; + idrigid = new char[n]; + strcpy(idrigid,arg[iarg+1]); + rigidflag = 1; + iarg += 2; + } else if (strcmp(arg[iarg],"shake") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); + int n = strlen(arg[iarg+1]) + 1; + delete [] idshake; + idshake = new char[n]; + strcpy(idshake,arg[iarg+1]); + shakeflag = 1; + iarg += 2; + + } else if (strcmp(arg[iarg],"id") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); + if (strcmp(arg[iarg+1],"max") == 0) idnext = 0; + else if (strcmp(arg[iarg+1],"next") == 0) idnext = 1; + else error->all(FLERR,"Illegal fix deposit command"); + iarg += 2; + } else if (strcmp(arg[iarg],"global") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal fix deposit command"); + globalflag = 1; + localflag = 0; + lo = force->numeric(FLERR,arg[iarg+1]); + hi = force->numeric(FLERR,arg[iarg+2]); + iarg += 3; + } else if (strcmp(arg[iarg],"local") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix deposit command"); + localflag = 1; + globalflag = 0; + lo = force->numeric(FLERR,arg[iarg+1]); + hi = force->numeric(FLERR,arg[iarg+2]); + deltasq = force->numeric(FLERR,arg[iarg+3]) * + force->numeric(FLERR,arg[iarg+3]); + iarg += 4; + + } else if (strcmp(arg[iarg],"near") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); + nearsq = force->numeric(FLERR,arg[iarg+1]) * + force->numeric(FLERR,arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"attempt") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); + maxattempt = force->inumeric(FLERR,arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"rate") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); + rateflag = 1; + rate = force->numeric(FLERR,arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"vx") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal fix deposit command"); + vxlo = force->numeric(FLERR,arg[iarg+1]); + vxhi = force->numeric(FLERR,arg[iarg+2]); + iarg += 3; + } else if (strcmp(arg[iarg],"vy") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal fix deposit command"); + vylo = force->numeric(FLERR,arg[iarg+1]); + vyhi = force->numeric(FLERR,arg[iarg+2]); + iarg += 3; + } else if (strcmp(arg[iarg],"vz") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal fix deposit command"); + vzlo = force->numeric(FLERR,arg[iarg+1]); + vzhi = force->numeric(FLERR,arg[iarg+2]); + iarg += 3; + } else if (strcmp(arg[iarg],"units") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); + if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0; + else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1; + else error->all(FLERR,"Illegal fix deposit command"); + iarg += 2; + } else if (strcmp(arg[iarg],"gaussian") == 0) { + if (iarg+5 > narg) error->all(FLERR,"Illegal fix deposit command"); + xmid = force->numeric(FLERR,arg[iarg+1]); + ymid = force->numeric(FLERR,arg[iarg+2]); + zmid = force->numeric(FLERR,arg[iarg+3]); + sigma = force->numeric(FLERR,arg[iarg+4]); + distflag = DIST_GAUSSIAN; + iarg += 5; + } else if (strcmp(arg[iarg],"target") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix deposit command"); + tx = force->numeric(FLERR,arg[iarg+1]); + ty = force->numeric(FLERR,arg[iarg+2]); + tz = force->numeric(FLERR,arg[iarg+3]); + targetflag = 1; + iarg += 4; + } else error->all(FLERR,"Illegal fix deposit command"); + } +} + +/* ---------------------------------------------------------------------- + pack entire state of Fix into one write +------------------------------------------------------------------------- */ + +void FixDeposit::write_restart(FILE *fp) +{ + int n = 0; + double list[5]; + list[n++] = random->state(); + list[n++] = ninserted; + list[n++] = nfirst; + list[n++] = ubuf(next_reneighbor).d; + list[n++] = ubuf(update->ntimestep).d; + + if (comm->me == 0) { + int size = n * sizeof(double); + fwrite(&size,sizeof(int),1,fp); + fwrite(list,sizeof(double),n,fp); + } +} + +/* ---------------------------------------------------------------------- + use state info from restart file to restart the Fix +------------------------------------------------------------------------- */ + +void FixDeposit::restart(char *buf) +{ + int n = 0; + double *list = (double *) buf; + + seed = static_cast (list[n++]); + ninserted = static_cast (list[n++]); + nfirst = static_cast (list[n++]); + next_reneighbor = (bigint) ubuf(list[n++]).i; + + bigint ntimestep_restart = (bigint) ubuf(list[n++]).i; + if (ntimestep_restart != update->ntimestep) + error->all(FLERR,"Must not reset timestep when restarting this fix"); + + random->reset(seed); +} + +/* ---------------------------------------------------------------------- + extract particle radius for atom type = itype +------------------------------------------------------------------------- */ + +void *FixDeposit::extract(const char *str, int &itype) +{ + if (strcmp(str,"radius") == 0) { + if (mode == ATOM) { + if (itype == ntype) oneradius = 0.5; + else oneradius = 0.0; + + } else { + + // loop over onemols molecules + // skip a molecule with no atoms as large as itype + + oneradius = 0.0; + for (int i = 0; i < nmol; i++) { + if (itype > ntype+onemols[i]->ntypes) continue; + double *radius = onemols[i]->radius; + int *type = onemols[i]->type; + int natoms = onemols[i]->natoms; + + // check radii of atoms in Molecule with matching types + // default to 0.5, if radii not defined in Molecule + // same as atom->avec->create_atom(), invoked in pre_exchange() + + for (int i = 0; i < natoms; i++) + if (type[i]+ntype == itype) { + if (radius) oneradius = MAX(oneradius,radius[i]); + else oneradius = MAX(oneradius,0.5); + } + } + } + itype = 0; + return &oneradius; + } + + return NULL; +} -- GitLab From 19d7cd6364964daeb4564991f78c27a9cce575d1 Mon Sep 17 00:00:00 2001 From: Jun-Chieh Wang Date: Thu, 18 Jul 2019 09:00:30 -0700 Subject: [PATCH 076/487] git rm fix_deposit.cpp from /src --- src/fix_deposit.cpp | 880 -------------------------------------------- 1 file changed, 880 deletions(-) delete mode 100644 src/fix_deposit.cpp diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp deleted file mode 100644 index ca841b49bd..0000000000 --- a/src/fix_deposit.cpp +++ /dev/null @@ -1,880 +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. -------------------------------------------------------------------------- */ - -#include -#include -#include -#include "fix_deposit.h" -#include "atom.h" -#include "atom_vec.h" -#include "molecule.h" -#include "force.h" -#include "update.h" -#include "modify.h" -#include "fix.h" -#include "comm.h" -#include "domain.h" -#include "lattice.h" -#include "region.h" -#include "random_park.h" -#include "math_extra.h" -#include "math_const.h" -#include "memory.h" -#include "error.h" - -using namespace LAMMPS_NS; -using namespace FixConst; -using namespace MathConst; - -enum{ATOM,MOLECULE}; -enum{DIST_UNIFORM,DIST_GAUSSIAN}; - -#define EPSILON 1.0e6 - -/* ---------------------------------------------------------------------- */ - -FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), idregion(NULL), idrigid(NULL), - idshake(NULL), onemols(NULL), molfrac(NULL), coords(NULL), imageflags(NULL), - fixrigid(NULL), fixshake(NULL), random(NULL) -{ - if (narg < 7) error->all(FLERR,"Illegal fix deposit command"); - - restart_global = 1; - time_depend = 1; - - // required args - - ninsert = force->inumeric(FLERR,arg[3]); - ntype = force->inumeric(FLERR,arg[4]); - nfreq = force->inumeric(FLERR,arg[5]); - seed = force->inumeric(FLERR,arg[6]); - - if (seed <= 0) error->all(FLERR,"Illegal fix deposit command"); - - // read options from end of input line - - options(narg-7,&arg[7]); - - // error check on type - - if (mode == ATOM && (ntype <= 0 || ntype > atom->ntypes)) - error->all(FLERR,"Invalid atom type in fix deposit command"); - - // error checks on region and its extent being inside simulation box - - if (iregion == -1) error->all(FLERR,"Must specify a region in fix deposit"); - if (domain->regions[iregion]->bboxflag == 0) - error->all(FLERR,"Fix deposit region does not support a bounding box"); - if (domain->regions[iregion]->dynamic_check()) - error->all(FLERR,"Fix deposit region cannot be dynamic"); - - xlo = domain->regions[iregion]->extent_xlo; - xhi = domain->regions[iregion]->extent_xhi; - ylo = domain->regions[iregion]->extent_ylo; - yhi = domain->regions[iregion]->extent_yhi; - zlo = domain->regions[iregion]->extent_zlo; - zhi = domain->regions[iregion]->extent_zhi; - - if (domain->triclinic == 0) { - if (xlo < domain->boxlo[0] || xhi > domain->boxhi[0] || - ylo < domain->boxlo[1] || yhi > domain->boxhi[1] || - zlo < domain->boxlo[2] || zhi > domain->boxhi[2]) - error->all(FLERR,"Deposition region extends outside simulation box"); - } else { - if (xlo < domain->boxlo_bound[0] || xhi > domain->boxhi_bound[0] || - ylo < domain->boxlo_bound[1] || yhi > domain->boxhi_bound[1] || - zlo < domain->boxlo_bound[2] || zhi > domain->boxhi_bound[2]) - error->all(FLERR,"Deposition region extends outside simulation box"); - } - - // error check and further setup for mode = MOLECULE - - if (atom->tag_enable == 0) - error->all(FLERR,"Cannot use fix_deposit unless atoms have IDs"); - - if (mode == MOLECULE) { - for (int i = 0; i < nmol; i++) { - if (onemols[i]->xflag == 0) - error->all(FLERR,"Fix deposit molecule must have coordinates"); - if (onemols[i]->typeflag == 0) - error->all(FLERR,"Fix deposit molecule must have atom types"); - if (ntype+onemols[i]->ntypes <= 0 || - ntype+onemols[i]->ntypes > atom->ntypes) - error->all(FLERR,"Invalid atom type in fix deposit mol command"); - - if (atom->molecular == 2 && onemols != atom->avec->onemols) - error->all(FLERR,"Fix deposit molecule template ID must be same " - "as atom_style template ID"); - onemols[i]->check_attributes(0); - - // fix deposit uses geoemetric center of molecule for insertion - - onemols[i]->compute_center(); - } - } - - if (rigidflag && mode == ATOM) - error->all(FLERR,"Cannot use fix deposit rigid and not molecule"); - if (shakeflag && mode == ATOM) - error->all(FLERR,"Cannot use fix deposit shake and not molecule"); - if (rigidflag && shakeflag) - error->all(FLERR,"Cannot use fix deposit rigid and shake"); - - // setup of coords and imageflags array - - if (mode == ATOM) natom_max = 1; - else { - natom_max = 0; - for (int i = 0; i < nmol; i++) - natom_max = MAX(natom_max,onemols[i]->natoms); - } - memory->create(coords,natom_max,3,"deposit:coords"); - memory->create(imageflags,natom_max,"deposit:imageflags"); - - // setup scaling - - double xscale,yscale,zscale; - if (scaleflag) { - xscale = domain->lattice->xlattice; - yscale = domain->lattice->ylattice; - zscale = domain->lattice->zlattice; - } - else xscale = yscale = zscale = 1.0; - - // apply scaling to all input parameters with dist/vel units - - if (domain->dimension == 2) { - lo *= yscale; - hi *= yscale; - rate *= yscale; - } else { - lo *= zscale; - hi *= zscale; - rate *= zscale; - } - deltasq *= xscale*xscale; - nearsq *= xscale*xscale; - vxlo *= xscale; - vxhi *= xscale; - vylo *= yscale; - vyhi *= yscale; - vzlo *= zscale; - vzhi *= zscale; - xmid *= xscale; - ymid *= yscale; - zmid *= zscale; - sigma *= xscale; // same as in region sphere - tx *= xscale; - ty *= yscale; - tz *= zscale; - - // find current max atom and molecule IDs if necessary - - if (idnext) find_maxid(); - - // random number generator, same for all procs - - random = new RanPark(lmp,seed); - - // set up reneighboring - - force_reneighbor = 1; - next_reneighbor = update->ntimestep + 1; - nfirst = next_reneighbor; - ninserted = 0; -} - -/* ---------------------------------------------------------------------- */ - -FixDeposit::~FixDeposit() -{ - delete random; - delete [] molfrac; - delete [] idrigid; - delete [] idshake; - delete [] idregion; - memory->destroy(coords); - memory->destroy(imageflags); -} - -/* ---------------------------------------------------------------------- */ - -int FixDeposit::setmask() -{ - int mask = 0; - mask |= PRE_EXCHANGE; - return mask; -} - -/* ---------------------------------------------------------------------- */ - -void FixDeposit::init() -{ - // set index and check validity of region - - iregion = domain->find_region(idregion); - if (iregion == -1) - error->all(FLERR,"Region ID for fix deposit does not exist"); - - // if rigidflag defined, check for rigid/small fix - // its molecule template must be same as this one - - fixrigid = NULL; - if (rigidflag) { - int ifix = modify->find_fix(idrigid); - if (ifix < 0) error->all(FLERR,"Fix deposit rigid fix does not exist"); - fixrigid = modify->fix[ifix]; - int tmp; - if (onemols != (Molecule **) fixrigid->extract("onemol",tmp)) - error->all(FLERR, - "Fix deposit and fix rigid/small not using " - "same molecule template ID"); - } - - // if shakeflag defined, check for SHAKE fix - // its molecule template must be same as this one - - fixshake = NULL; - if (shakeflag) { - int ifix = modify->find_fix(idshake); - if (ifix < 0) error->all(FLERR,"Fix deposit shake fix does not exist"); - fixshake = modify->fix[ifix]; - int tmp; - if (onemols != (Molecule **) fixshake->extract("onemol",tmp)) - error->all(FLERR,"Fix deposit and fix shake not using " - "same molecule template ID"); - } - - // for finite size spherical particles: - // warn if near < 2 * maxrad of existing and inserted particles - // since may lead to overlaps - // if inserted molecule does not define diameters, - // use AtomVecSphere::create_atom() default radius = 0.5 - - if (atom->radius_flag) { - double *radius = atom->radius; - int nlocal = atom->nlocal; - - double maxrad = 0.0; - for (int i = 0; i < nlocal; i++) - maxrad = MAX(maxrad,radius[i]); - - double maxradall; - MPI_Allreduce(&maxrad,&maxradall,1,MPI_DOUBLE,MPI_MAX,world); - - double maxradinsert = 0.0; - if (mode == MOLECULE) { - for (int i = 0; i < nmol; i++) { - if (onemols[i]->radiusflag) - maxradinsert = MAX(maxradinsert,onemols[i]->maxradius); - else maxradinsert = MAX(maxradinsert,0.5); - } - } else maxradinsert = 0.5; - - double separation = MAX(2.0*maxradinsert,maxradall+maxradinsert); - if (sqrt(nearsq) < separation && comm->me == 0) { - char str[128]; - sprintf(str,"Fix deposit near setting < possible overlap separation %g", - separation); - error->warning(FLERR,str); - } - } -} - -/* ---------------------------------------------------------------------- - perform particle insertion -------------------------------------------------------------------------- */ - -void FixDeposit::pre_exchange() -{ - int i,m,n,nlocalprev,imol,natom,flag,flagall; - double coord[3],lamda[3],delx,dely,delz,rsq; - double r[3],vnew[3],rotmat[3][3],quat[4]; - double *newcoord; - - // just return if should not be called on this timestep - - if (next_reneighbor != update->ntimestep) return; - - // clear ghost count and any ghost bonus data internal to AtomVec - // same logic as beginning of Comm::exchange() - // do it now b/c inserting atoms will overwrite ghost atoms - - atom->nghost = 0; - atom->avec->clear_bonus(); - - // compute current offset = bottom of insertion volume - - double offset = 0.0; - if (rateflag) offset = (update->ntimestep - nfirst) * update->dt * rate; - - double *sublo,*subhi; - if (domain->triclinic == 0) { - sublo = domain->sublo; - subhi = domain->subhi; - } else { - sublo = domain->sublo_lamda; - subhi = domain->subhi_lamda; - } - - // find current max atom and molecule IDs if necessary - - if (!idnext) find_maxid(); - - // attempt an insertion until successful - - int dimension = domain->dimension; - - int success = 0; - int attempt = 0; - while (attempt < maxattempt) { - attempt++; - - // choose random position for new particle within region - if (distflag == DIST_UNIFORM) { - // throw away the first few numbers to avoid the unexpected correlations - double tmp_rand; - for (int ii=0; ii < 30; ii++) { - tmp_rand = random->uniform(); - } - do { - coord[0] = xlo + random->uniform() * (xhi-xlo); - coord[1] = ylo + random->uniform() * (yhi-ylo); - coord[2] = zlo + random->uniform() * (zhi-zlo); - } while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0); - } else if (distflag == DIST_GAUSSIAN) { - do { - coord[0] = xmid + random->gaussian() * sigma; - coord[1] = ymid + random->gaussian() * sigma; - coord[2] = zmid + random->gaussian() * sigma; - } while (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) == 0); - } else error->all(FLERR,"Unknown particle distribution in fix deposit"); - - // adjust vertical coord by offset - - if (dimension == 2) coord[1] += offset; - else coord[2] += offset; - - // if global, reset vertical coord to be lo-hi above highest atom - // if local, reset vertical coord to be lo-hi above highest "nearby" atom - // local computation computes lateral distance between 2 particles w/ PBC - // when done, have final coord of atom or center pt of molecule - - if (globalflag || localflag) { - int dim; - double max,maxall,delx,dely,delz,rsq; - - if (dimension == 2) { - dim = 1; - max = domain->boxlo[1]; - } else { - dim = 2; - max = domain->boxlo[2]; - } - - double **x = atom->x; - int nlocal = atom->nlocal; - for (i = 0; i < nlocal; i++) { - if (localflag) { - delx = coord[0] - x[i][0]; - dely = coord[1] - x[i][1]; - delz = 0.0; - domain->minimum_image(delx,dely,delz); - if (dimension == 2) rsq = delx*delx; - else rsq = delx*delx + dely*dely; - if (rsq > deltasq) continue; - } - if (x[i][dim] > max) max = x[i][dim]; - } - - MPI_Allreduce(&max,&maxall,1,MPI_DOUBLE,MPI_MAX,world); - if (dimension == 2) - coord[1] = maxall + lo + random->uniform()*(hi-lo); - else - coord[2] = maxall + lo + random->uniform()*(hi-lo); - } - - // coords = coords of all atoms - // for molecule, perform random rotation around center pt - // apply PBC so final coords are inside box - // also modify image flags due to PBC - - if (mode == ATOM) { - natom = 1; - coords[0][0] = coord[0]; - coords[0][1] = coord[1]; - coords[0][2] = coord[2]; - imageflags[0] = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - } else { - double rng = random->uniform(); - imol = 0; - while (rng > molfrac[imol]) imol++; - natom = onemols[imol]->natoms; - if (dimension == 3) { - r[0] = random->uniform() - 0.5; - r[1] = random->uniform() - 0.5; - r[2] = random->uniform() - 0.5; - } else { - r[0] = r[1] = 0.0; - r[2] = 1.0; - } - double theta = random->uniform() * MY_2PI; - MathExtra::norm3(r); - MathExtra::axisangle_to_quat(r,theta,quat); - MathExtra::quat_to_mat(quat,rotmat); - for (i = 0; i < natom; i++) { - MathExtra::matvec(rotmat,onemols[imol]->dx[i],coords[i]); - coords[i][0] += coord[0]; - coords[i][1] += coord[1]; - coords[i][2] += coord[2]; - - imageflags[i] = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - domain->remap(coords[i],imageflags[i]); - } - } - - // check distance between any existing atom and any inserted atom - // if less than near, try again - // use minimum_image() to account for PBC - - double **x = atom->x; - int nlocal = atom->nlocal; - - flag = 0; - for (m = 0; m < natom; m++) { - for (i = 0; i < nlocal; i++) { - delx = coords[m][0] - x[i][0]; - dely = coords[m][1] - x[i][1]; - delz = coords[m][2] - x[i][2]; - domain->minimum_image(delx,dely,delz); - rsq = delx*delx + dely*dely + delz*delz; - if (rsq < nearsq) flag = 1; - } - } - MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_MAX,world); - if (flagall) continue; - - // proceed with insertion - - nlocalprev = atom->nlocal; - - // choose random velocity for new particle - // used for every atom in molecule - - vnew[0] = vxlo + random->uniform() * (vxhi-vxlo); - vnew[1] = vylo + random->uniform() * (vyhi-vylo); - vnew[2] = vzlo + random->uniform() * (vzhi-vzlo); - - // if target specified, change velocity vector accordingly - - if (targetflag) { - double vel = sqrt(vnew[0]*vnew[0] + vnew[1]*vnew[1] + vnew[2]*vnew[2]); - delx = tx - coord[0]; - dely = ty - coord[1]; - delz = tz - coord[2]; - double rsq = delx*delx + dely*dely + delz*delz; - if (rsq > 0.0) { - double rinv = sqrt(1.0/rsq); - vnew[0] = delx*rinv*vel; - vnew[1] = dely*rinv*vel; - vnew[2] = delz*rinv*vel; - } - } - - // check if new atoms are in my sub-box or above it if I am highest proc - // if so, add atom to my list via create_atom() - // initialize additional info about the atoms - // set group mask to "all" plus fix group - - for (m = 0; m < natom; m++) { - if (domain->triclinic) { - domain->x2lamda(coords[m],lamda); - newcoord = lamda; - } else newcoord = coords[m]; - - flag = 0; - if (newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] && - newcoord[1] >= sublo[1] && newcoord[1] < subhi[1] && - newcoord[2] >= sublo[2] && newcoord[2] < subhi[2]) flag = 1; - else if (dimension == 3 && newcoord[2] >= domain->boxhi[2]) { - if (comm->layout != Comm::LAYOUT_TILED) { - if (comm->myloc[2] == comm->procgrid[2]-1 && - newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] && - newcoord[1] >= sublo[1] && newcoord[1] < subhi[1]) flag = 1; - } else { - if (comm->mysplit[2][1] == 1.0 && - newcoord[0] >= sublo[0] && newcoord[0] < subhi[0] && - newcoord[1] >= sublo[1] && newcoord[1] < subhi[1]) flag = 1; - } - } else if (dimension == 2 && newcoord[1] >= domain->boxhi[1]) { - if (comm->layout != Comm::LAYOUT_TILED) { - if (comm->myloc[1] == comm->procgrid[1]-1 && - newcoord[0] >= sublo[0] && newcoord[0] < subhi[0]) flag = 1; - } else { - if (comm->mysplit[1][1] == 1.0 && - newcoord[0] >= sublo[0] && newcoord[0] < subhi[0]) flag = 1; - } - } - - if (flag) { - if (mode == ATOM) atom->avec->create_atom(ntype,coords[m]); - else atom->avec->create_atom(ntype+onemols[imol]->type[m],coords[m]); - n = atom->nlocal - 1; - atom->tag[n] = maxtag_all + m+1; - if (mode == MOLECULE) { - if (atom->molecule_flag) atom->molecule[n] = maxmol_all+1; - if (atom->molecular == 2) { - atom->molindex[n] = 0; - atom->molatom[n] = m; - } - } - atom->mask[n] = 1 | groupbit; - atom->image[n] = imageflags[m]; - atom->v[n][0] = vnew[0]; - atom->v[n][1] = vnew[1]; - atom->v[n][2] = vnew[2]; - if (mode == MOLECULE) { - onemols[imol]->quat_external = quat; - atom->add_molecule_atom(onemols[imol],m,n,maxtag_all); - } - modify->create_attribute(n); - } - } - - // FixRigidSmall::set_molecule stores rigid body attributes - // coord is new position of geometric center of mol, not COM - // FixShake::set_molecule stores shake info for molecule - - if (rigidflag) - fixrigid->set_molecule(nlocalprev,maxtag_all,imol,coord,vnew,quat); - else if (shakeflag) - fixshake->set_molecule(nlocalprev,maxtag_all,imol,coord,vnew,quat); - - // old code: unsuccessful if no proc performed insertion of an atom - // don't think that check is necessary - // if get this far, should always be succesful - // would be hard to undo partial insertion for a molecule - // better to check how many atoms could be inserted (w/out inserting) - // then sum to insure all are inserted, before doing actual insertion - // MPI_Allreduce(&flag,&success,1,MPI_INT,MPI_MAX,world); - - success = 1; - break; - } - - // warn if not successful b/c too many attempts - - if (!success && comm->me == 0) - error->warning(FLERR,"Particle deposition was unsuccessful",0); - - // reset global natoms,nbonds,etc - // increment maxtag_all and maxmol_all if necessary - // if global map exists, reset it now instead of waiting for comm - // since other pre-exchange fixes may use it - // invoke map_init() b/c atom count has grown - - if (success) { - atom->natoms += natom; - if (atom->natoms < 0) - error->all(FLERR,"Too many total atoms"); - if (mode == MOLECULE) { - atom->nbonds += onemols[imol]->nbonds; - atom->nangles += onemols[imol]->nangles; - atom->ndihedrals += onemols[imol]->ndihedrals; - atom->nimpropers += onemols[imol]->nimpropers; - } - maxtag_all += natom; - if (maxtag_all >= MAXTAGINT) - error->all(FLERR,"New atom IDs exceed maximum allowed ID"); - if (mode == MOLECULE && atom->molecule_flag) maxmol_all++; - if (atom->map_style) { - atom->map_init(); - atom->map_set(); - } - } - - // next timestep to insert - // next_reneighbor = 0 if done - - if (success) ninserted++; - if (ninserted < ninsert) next_reneighbor += nfreq; - else next_reneighbor = 0; -} - -/* ---------------------------------------------------------------------- - maxtag_all = current max atom ID for all atoms - maxmol_all = current max molecule ID for all atoms -------------------------------------------------------------------------- */ - -void FixDeposit::find_maxid() -{ - tagint *tag = atom->tag; - tagint *molecule = atom->molecule; - int nlocal = atom->nlocal; - - tagint max = 0; - for (int i = 0; i < nlocal; i++) max = MAX(max,tag[i]); - MPI_Allreduce(&max,&maxtag_all,1,MPI_LMP_TAGINT,MPI_MAX,world); - - if (mode == MOLECULE && molecule) { - max = 0; - for (int i = 0; i < nlocal; i++) max = MAX(max,molecule[i]); - MPI_Allreduce(&max,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); - } -} - -/* ---------------------------------------------------------------------- - parse optional parameters at end of input line -------------------------------------------------------------------------- */ - -void FixDeposit::options(int narg, char **arg) -{ - // defaults - - iregion = -1; - idregion = NULL; - mode = ATOM; - molfrac = NULL; - rigidflag = 0; - idrigid = NULL; - shakeflag = 0; - idshake = NULL; - idnext = 0; - globalflag = localflag = 0; - lo = hi = deltasq = 0.0; - nearsq = 0.0; - maxattempt = 10; - rateflag = 0; - vxlo = vxhi = vylo = vyhi = vzlo = vzhi = 0.0; - distflag = DIST_UNIFORM; - sigma = 1.0; - xmid = ymid = zmid = 0.0; - scaleflag = 1; - targetflag = 0; - - int iarg = 0; - while (iarg < narg) { - if (strcmp(arg[iarg],"region") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); - iregion = domain->find_region(arg[iarg+1]); - if (iregion == -1) - error->all(FLERR,"Region ID for fix deposit does not exist"); - int n = strlen(arg[iarg+1]) + 1; - idregion = new char[n]; - strcpy(idregion,arg[iarg+1]); - iarg += 2; - - } else if (strcmp(arg[iarg],"mol") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); - int imol = atom->find_molecule(arg[iarg+1]); - if (imol == -1) - error->all(FLERR,"Molecule template ID for fix deposit does not exist"); - mode = MOLECULE; - onemols = &atom->molecules[imol]; - nmol = onemols[0]->nset; - delete [] molfrac; - molfrac = new double[nmol]; - molfrac[0] = 1.0/nmol; - for (int i = 1; i < nmol-1; i++) molfrac[i] = molfrac[i-1] + 1.0/nmol; - molfrac[nmol-1] = 1.0; - iarg += 2; - } else if (strcmp(arg[iarg],"molfrac") == 0) { - if (mode != MOLECULE) error->all(FLERR,"Illegal fix deposit command"); - if (iarg+nmol+1 > narg) error->all(FLERR,"Illegal fix deposit command"); - molfrac[0] = force->numeric(FLERR,arg[iarg+1]); - for (int i = 1; i < nmol; i++) - molfrac[i] = molfrac[i-1] + force->numeric(FLERR,arg[iarg+i+1]); - if (molfrac[nmol-1] < 1.0-EPSILON || molfrac[nmol-1] > 1.0+EPSILON) - error->all(FLERR,"Illegal fix deposit command"); - molfrac[nmol-1] = 1.0; - iarg += nmol+1; - - } else if (strcmp(arg[iarg],"rigid") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); - int n = strlen(arg[iarg+1]) + 1; - delete [] idrigid; - idrigid = new char[n]; - strcpy(idrigid,arg[iarg+1]); - rigidflag = 1; - iarg += 2; - } else if (strcmp(arg[iarg],"shake") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); - int n = strlen(arg[iarg+1]) + 1; - delete [] idshake; - idshake = new char[n]; - strcpy(idshake,arg[iarg+1]); - shakeflag = 1; - iarg += 2; - - } else if (strcmp(arg[iarg],"id") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); - if (strcmp(arg[iarg+1],"max") == 0) idnext = 0; - else if (strcmp(arg[iarg+1],"next") == 0) idnext = 1; - else error->all(FLERR,"Illegal fix deposit command"); - iarg += 2; - } else if (strcmp(arg[iarg],"global") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix deposit command"); - globalflag = 1; - localflag = 0; - lo = force->numeric(FLERR,arg[iarg+1]); - hi = force->numeric(FLERR,arg[iarg+2]); - iarg += 3; - } else if (strcmp(arg[iarg],"local") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix deposit command"); - localflag = 1; - globalflag = 0; - lo = force->numeric(FLERR,arg[iarg+1]); - hi = force->numeric(FLERR,arg[iarg+2]); - deltasq = force->numeric(FLERR,arg[iarg+3]) * - force->numeric(FLERR,arg[iarg+3]); - iarg += 4; - - } else if (strcmp(arg[iarg],"near") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); - nearsq = force->numeric(FLERR,arg[iarg+1]) * - force->numeric(FLERR,arg[iarg+1]); - iarg += 2; - } else if (strcmp(arg[iarg],"attempt") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); - maxattempt = force->inumeric(FLERR,arg[iarg+1]); - iarg += 2; - } else if (strcmp(arg[iarg],"rate") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); - rateflag = 1; - rate = force->numeric(FLERR,arg[iarg+1]); - iarg += 2; - } else if (strcmp(arg[iarg],"vx") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix deposit command"); - vxlo = force->numeric(FLERR,arg[iarg+1]); - vxhi = force->numeric(FLERR,arg[iarg+2]); - iarg += 3; - } else if (strcmp(arg[iarg],"vy") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix deposit command"); - vylo = force->numeric(FLERR,arg[iarg+1]); - vyhi = force->numeric(FLERR,arg[iarg+2]); - iarg += 3; - } else if (strcmp(arg[iarg],"vz") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal fix deposit command"); - vzlo = force->numeric(FLERR,arg[iarg+1]); - vzhi = force->numeric(FLERR,arg[iarg+2]); - iarg += 3; - } else if (strcmp(arg[iarg],"units") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); - if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0; - else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1; - else error->all(FLERR,"Illegal fix deposit command"); - iarg += 2; - } else if (strcmp(arg[iarg],"gaussian") == 0) { - if (iarg+5 > narg) error->all(FLERR,"Illegal fix deposit command"); - xmid = force->numeric(FLERR,arg[iarg+1]); - ymid = force->numeric(FLERR,arg[iarg+2]); - zmid = force->numeric(FLERR,arg[iarg+3]); - sigma = force->numeric(FLERR,arg[iarg+4]); - distflag = DIST_GAUSSIAN; - iarg += 5; - } else if (strcmp(arg[iarg],"target") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal fix deposit command"); - tx = force->numeric(FLERR,arg[iarg+1]); - ty = force->numeric(FLERR,arg[iarg+2]); - tz = force->numeric(FLERR,arg[iarg+3]); - targetflag = 1; - iarg += 4; - } else error->all(FLERR,"Illegal fix deposit command"); - } -} - -/* ---------------------------------------------------------------------- - pack entire state of Fix into one write -------------------------------------------------------------------------- */ - -void FixDeposit::write_restart(FILE *fp) -{ - int n = 0; - double list[5]; - list[n++] = random->state(); - list[n++] = ninserted; - list[n++] = nfirst; - list[n++] = ubuf(next_reneighbor).d; - list[n++] = ubuf(update->ntimestep).d; - - if (comm->me == 0) { - int size = n * sizeof(double); - fwrite(&size,sizeof(int),1,fp); - fwrite(list,sizeof(double),n,fp); - } -} - -/* ---------------------------------------------------------------------- - use state info from restart file to restart the Fix -------------------------------------------------------------------------- */ - -void FixDeposit::restart(char *buf) -{ - int n = 0; - double *list = (double *) buf; - - seed = static_cast (list[n++]); - ninserted = static_cast (list[n++]); - nfirst = static_cast (list[n++]); - next_reneighbor = (bigint) ubuf(list[n++]).i; - - bigint ntimestep_restart = (bigint) ubuf(list[n++]).i; - if (ntimestep_restart != update->ntimestep) - error->all(FLERR,"Must not reset timestep when restarting this fix"); - - random->reset(seed); -} - -/* ---------------------------------------------------------------------- - extract particle radius for atom type = itype -------------------------------------------------------------------------- */ - -void *FixDeposit::extract(const char *str, int &itype) -{ - if (strcmp(str,"radius") == 0) { - if (mode == ATOM) { - if (itype == ntype) oneradius = 0.5; - else oneradius = 0.0; - - } else { - - // loop over onemols molecules - // skip a molecule with no atoms as large as itype - - oneradius = 0.0; - for (int i = 0; i < nmol; i++) { - if (itype > ntype+onemols[i]->ntypes) continue; - double *radius = onemols[i]->radius; - int *type = onemols[i]->type; - int natoms = onemols[i]->natoms; - - // check radii of atoms in Molecule with matching types - // default to 0.5, if radii not defined in Molecule - // same as atom->avec->create_atom(), invoked in pre_exchange() - - for (int i = 0; i < natoms; i++) - if (type[i]+ntype == itype) { - if (radius) oneradius = MAX(oneradius,radius[i]); - else oneradius = MAX(oneradius,0.5); - } - } - } - itype = 0; - return &oneradius; - } - - return NULL; -} -- GitLab From 3bc2a5504b7f43991d241ad839c5f668c58b7221 Mon Sep 17 00:00:00 2001 From: Jun-Chieh Wang Date: Thu, 18 Jul 2019 09:04:44 -0700 Subject: [PATCH 077/487] throw away random numbers in /src/MISC/fix_deposit.cpp --- src/MISC/fix_deposit.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index 66aed34846..ca841b49bd 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -343,6 +343,11 @@ void FixDeposit::pre_exchange() // choose random position for new particle within region if (distflag == DIST_UNIFORM) { + // throw away the first few numbers to avoid the unexpected correlations + double tmp_rand; + for (int ii=0; ii < 30; ii++) { + tmp_rand = random->uniform(); + } do { coord[0] = xlo + random->uniform() * (xhi-xlo); coord[1] = ylo + random->uniform() * (yhi-ylo); -- GitLab From 45516e329eaa69686823b26394541c077068f9f2 Mon Sep 17 00:00:00 2001 From: alxvov Date: Fri, 19 Jul 2019 09:30:02 +0000 Subject: [PATCH 078/487] delete unused variables and function --- src/SPIN/min_spin_oso_lbfgs_ls.cpp | 174 ++++++++++------------------- src/SPIN/min_spin_oso_lbfgs_ls.h | 15 +-- 2 files changed, 62 insertions(+), 127 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp index e1a6ae99d5..5896ba9a9f 100644 --- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp +++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp @@ -75,6 +75,7 @@ MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) : nreplica = universe->nworlds; ireplica = universe->iworld; + use_line_search = 1; } @@ -88,24 +89,21 @@ MinSpinOSO_LBFGS_LS::~MinSpinOSO_LBFGS_LS() memory->destroy(ds); memory->destroy(dy); memory->destroy(rho); - memory->destroy(sp_copy); + if (use_line_search) + memory->destroy(sp_copy); } /* ---------------------------------------------------------------------- */ void MinSpinOSO_LBFGS_LS::init() { - alpha_damp = 1.0; - discrete_factor = 10.0; num_mem = 3; local_iter = 0; der_e_cur = 0.0; der_e_pr = 0.0; - use_line_search = 1; Min::init(); - dts = dt = update->dt; last_negative = update->ntimestep; // allocate tables @@ -117,7 +115,8 @@ void MinSpinOSO_LBFGS_LS::init() memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho"); memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds"); memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy"); - memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy"); + if (use_line_search) + memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy"); } @@ -141,14 +140,10 @@ void MinSpinOSO_LBFGS_LS::setup_style() int MinSpinOSO_LBFGS_LS::modify_param(int narg, char **arg) { - if (strcmp(arg[0],"alpha_damp") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - alpha_damp = force->numeric(FLERR,arg[1]); - return 2; - } - if (strcmp(arg[0],"discrete_factor") == 0) { + + if (strcmp(arg[0],"line_search") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - discrete_factor = force->numeric(FLERR,arg[1]); + use_line_search = force->numeric(FLERR,arg[1]); return 2; } return 0; @@ -185,7 +180,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) double fmdotfm; int flag, flagall; double **sp = atom->sp; - double der_e_cur_global = 0.0; + double der_e_cur_tmp = 0.0; if (nlocal_max < nlocal) { nlocal_max = nlocal; @@ -195,7 +190,8 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho"); memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds"); memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy"); - memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy"); + if (use_line_search) + memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy"); } for (int iter = 0; iter < maxiter; iter++) { @@ -211,34 +207,35 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) if (local_iter == 0){ ecurrent = energy_force(0); - calc_gradient(1.0); + calc_gradient(); neval++; } calc_search_direction(); if (use_line_search) { + + // here we need to do line search + der_e_cur = 0.0; for (int i = 0; i < 3 * nlocal; i++) { der_e_cur += g_cur[i] * p_s[i]; } - MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world); - der_e_cur = der_e_cur_global; + MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world); + der_e_cur = der_e_cur_tmp; if (update->multireplica == 1) { - MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } - } - - if (use_line_search){ - // here we need to do line search for (int i = 0; i < nlocal; i++) { for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j]; } eprevious = ecurrent; der_e_pr = der_e_cur; - calc_and_make_step(0.0, 1.0, 0); } else{ + + // here we don't do line search + advance_spins(); eprevious = ecurrent; ecurrent = energy_force(0); @@ -291,56 +288,11 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) return MAXITER; } -/* ---------------------------------------------------------------------- - evaluate max timestep ----------------------------------------------------------------------- */ - -double MinSpinOSO_LBFGS_LS::evaluate_dt() -{ - double dtmax; - double fmsq; - double fmaxsqone,fmaxsqloc,fmaxsqall; - int nlocal = atom->nlocal; - double **fm = atom->fm; - - // finding max fm on this proc. - - fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; - for (int i = 0; i < nlocal; i++) { - fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2]; - fmaxsqone = MAX(fmaxsqone,fmsq); - } - - // finding max fm on this replica - - fmaxsqloc = fmaxsqone; - MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); - - // finding max fm over all replicas, if necessary - // this communicator would be invalid for multiprocess replicas - - fmaxsqall = fmaxsqloc; - if (update->multireplica == 1) { - fmaxsqall = fmaxsqloc; - MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } - - if (fmaxsqall == 0.0) - error->all(FLERR,"Incorrect fmaxsqall calculation"); - - // define max timestep by dividing by the - // inverse of max frequency by discrete_factor - - dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall)); - - return dtmax; -} - /* ---------------------------------------------------------------------- calculate gradients ---------------------------------------------------------------------- */ -void MinSpinOSO_LBFGS_LS::calc_gradient(double dts) +void MinSpinOSO_LBFGS_LS::calc_gradient() { int nlocal = atom->nlocal; double **sp = atom->sp; @@ -351,17 +303,11 @@ void MinSpinOSO_LBFGS_LS::calc_gradient(double dts) for (int i = 0; i < nlocal; i++) { - // calc. damping torque - - tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); - tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); - tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); - // calculate gradients - g_cur[3 * i + 0] = -tdampz * dts; - g_cur[3 * i + 1] = tdampy * dts; - g_cur[3 * i + 2] = -tdampx * dts; + g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); + g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); + g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); } } @@ -438,7 +384,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction() if (rho[m_index] < 0.0){ local_iter = 0; for (int k = 0; k < num_mem; k++){ - for (int i = 0; i < nlocal; i ++){ + for (int i = 0; i < nlocal; i ++){ ds[k][i] = 0.0; dy[k][i] = 0.0; } @@ -464,7 +410,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction() for (int i = 0; i < 3 * nlocal; i++) { sq += ds[c_ind][i] * q[i]; } - MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,world); if (update->multireplica == 1) { sq_global *= factor; sq = sq_global; @@ -487,7 +433,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction() for (int i = 0; i < 3 * nlocal; i++) { yy += dy[m_index][i] * dy[m_index][i]; } - MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,world); if (update->multireplica == 1) { yy_global *= factor; yy = yy_global; @@ -520,7 +466,7 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction() yr += dy[c_ind][i] * p_s[i]; } - MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,world); if (update->multireplica == 1) { yr_global *= factor; yr = yr_global; @@ -580,15 +526,11 @@ double MinSpinOSO_LBFGS_LS::fmnorm_sqr() double **sp = atom->sp; double **fm = atom->fm; - // calc. magnetic torques + // calc. magnetic torques norm double local_norm2_sqr = 0.0; - for (int i = 0; i < nlocal; i++) { - tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); - ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); - tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); - - local_norm2_sqr += tx*tx + ty*ty + tz*tz; + for (int i = 0; i < 3 * nlocal; i++) { + local_norm2_sqr += g_cur[i]*g_cur[i]; } // no extra atom calc. for spins @@ -678,9 +620,8 @@ void MinSpinOSO_LBFGS_LS::vm3(const double *m, const double *v, double *out) { for(int i = 0; i < 3; i++){ out[i] *= 0.0; - for(int j = 0; j < 3; j++){ - out[i] += *(m + 3 * j + i) * v[j]; - } + for(int j = 0; j < 3; j++) + out[i] += *(m + 3 * j + i) * v[j]; } } @@ -692,9 +633,10 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der) double rot_mat[9]; // exponential of matrix made of search direction double s_new[3]; double **sp = atom->sp; - double der_e_cur_global = 0.0;; + double der_e_cur_tmp = 0.0;; for (int i = 0; i < nlocal; i++) { + // scale the search direction for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j]; @@ -707,23 +649,23 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der) vm3(rot_mat, sp[i], s_new); for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; - } + } - ecurrent = energy_force(0); - calc_gradient(1.0); - neval++; - der_e_cur = 0.0; - for (int i = 0; i < 3 * nlocal; i++) { - der_e_cur += g_cur[i] * p_s[i]; - } - MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world); - der_e_cur = der_e_cur_global; - if (update->multireplica == 1) { - MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } + ecurrent = energy_force(0); + calc_gradient(); + neval++; + der_e_cur = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + der_e_cur += g_cur[i] * p_s[i]; + } + MPI_Allreduce(&der_e_cur,&der_e_cur_tmp, 1, MPI_DOUBLE, MPI_SUM, world); + der_e_cur = der_e_cur_tmp; + if (update->multireplica == 1) { + MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } - energy_and_der[0] = ecurrent; - energy_and_der[1] = der_e_cur; + energy_and_der[0] = ecurrent; + energy_and_der[1] = der_e_cur; } /* ---------------------------------------------------------------------- @@ -733,17 +675,17 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der) int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index) { - double e_and_d[2] = {0.0, 0.0}; - double alpha, c1, c2, c3; + double e_and_d[2] = {0.0,0.0}; + double alpha,c1,c2,c3; double **sp = atom->sp; int nlocal = atom->nlocal; - make_step(b, e_and_d); + make_step(b,e_and_d); ecurrent = e_and_d[0]; der_e_cur = e_and_d[1]; index++; - if (awc(der_e_pr, eprevious, e_and_d[1], e_and_d[0]) || index == 5){ + if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 5){ MPI_Bcast(&b,1,MPI_DOUBLE,0,world); for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = b * p_s[i]; @@ -751,7 +693,7 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index) return 1; } else{ - double r, f0, f1, df0, df1; + double r,f0,f1,df0,df1; r = b - a; f0 = eprevious; f1 = ecurrent; @@ -778,18 +720,20 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index) return 0; } + /* ---------------------------------------------------------------------- Approximate Wolfe conditions: William W. Hager and Hongchao Zhang SIAM J. optim., 16(1), 170-192. (23 pages) ------------------------------------------------------------------------- */ + int MinSpinOSO_LBFGS_LS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){ double eps = 1.0e-6; double delta = 0.1; double sigma = 0.9; - if ((phi_j <= phi_0 + eps * fabs(phi_0)) && ((2.0*delta - 1.0) * der_phi_0 >= der_phi_j >= sigma * der_phi_0)) + if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0)) return 1; else return 0; diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.h b/src/SPIN/min_spin_oso_lbfgs_ls.h index eeaf20adf4..876e34f9c9 100644 --- a/src/SPIN/min_spin_oso_lbfgs_ls.h +++ b/src/SPIN/min_spin_oso_lbfgs_ls.h @@ -34,24 +34,15 @@ public: int modify_param(int, char **); void reset_vectors(); int iterate(int); - double evaluate_dt(); void advance_spins(); double fmnorm_sqr(); - void calc_gradient(double); + void calc_gradient(); void calc_search_direction(); private: - // test - int ireplica,nreplica; - - // global and spin timesteps + int ireplica,nreplica; // for neb int nlocal_max; // max value of nlocal (for size of lists) - double dt; - double dts; - - double alpha_damp; // damping for spin minimization - double discrete_factor; // factor for spin timestep evaluation double *spvec; // variables for atomic dof, as 1d vector double *fmvec; // variables for atomic dof, as 1d vector @@ -65,7 +56,7 @@ private: double **sp_copy; // copy of the spins int num_mem; // number of stored steps - int local_iter; + int local_iter; // for neb double der_e_cur; // current derivative along search dir. double der_e_pr; // previous derivative along search dir. -- GitLab From 7514eea9a7112a3962ff208178570125e4d9bb4c Mon Sep 17 00:00:00 2001 From: alxvov Date: Fri, 19 Jul 2019 11:47:24 +0000 Subject: [PATCH 079/487] no line search option too --- src/SPIN/min_spin_oso_lbfgs_ls.cpp | 119 ++++++++++++++++++++--------- src/SPIN/min_spin_oso_lbfgs_ls.h | 6 +- 2 files changed, 85 insertions(+), 40 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp index 5896ba9a9f..ddacd3e207 100644 --- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp +++ b/src/SPIN/min_spin_oso_lbfgs_ls.cpp @@ -76,6 +76,7 @@ MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) : nreplica = universe->nworlds; ireplica = universe->iworld; use_line_search = 1; + maxepsrot = MY_2PI / (100.0); } @@ -146,6 +147,13 @@ int MinSpinOSO_LBFGS_LS::modify_param(int narg, char **arg) use_line_search = force->numeric(FLERR,arg[1]); return 2; } + if (strcmp(arg[0],"discrete_factor") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + double discrete_factor; + discrete_factor = force->numeric(FLERR,arg[1]); + maxepsrot = MY_2PI / discrete_factor; + return 2; + } return 0; } @@ -184,6 +192,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) if (nlocal_max < nlocal) { nlocal_max = nlocal; + local_iter = 0; memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_old"); memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_cur"); memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs_ls:p_s"); @@ -195,7 +204,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) } for (int iter = 0; iter < maxiter; iter++) { - + if (timer->check_timeout(niter)) return TIMEOUT; @@ -205,17 +214,13 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) // optimize timestep accross processes / replicas // need a force calculation for timestep optimization - if (local_iter == 0){ - ecurrent = energy_force(0); - calc_gradient(); - neval++; - } - calc_search_direction(); + if (local_iter == 0) + ecurrent = energy_force(0); if (use_line_search) { // here we need to do line search - + calc_search_direction(); der_e_cur = 0.0; for (int i = 0; i < 3 * nlocal; i++) { der_e_cur += g_cur[i] * p_s[i]; @@ -235,8 +240,22 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) else{ // here we don't do line search - + // but use cutoff rotation angle + // if gneb calc., nreplica > 1 + // then calculate gradients and advance spins + // of intermediate replicas only + + if (nreplica > 1) { + if(ireplica != 0 && ireplica != nreplica-1) + calc_gradient(); + calc_search_direction(); + advance_spins(); + } else{ + calc_gradient(); + calc_search_direction(); advance_spins(); + } + neval++; eprevious = ecurrent; ecurrent = energy_force(0); neval++; @@ -265,7 +284,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter) // sync across replicas if running multi-replica minimization if (update->ftol > 0.0) { - fmdotfm = fmnorm_sqr(); + fmdotfm = fmnorm2(); if (update->multireplica == 0) { if (fmdotfm < update->ftol*update->ftol) return FTOL; } else { @@ -340,7 +359,9 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction() double *alpha; double factor; + double scaling = 1.0; + // for multiple replica do not move end points if (nreplica > 1) { if (ireplica == 0 || ireplica == nreplica - 1) { factor = 0.0; @@ -354,9 +375,14 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction() alpha = (double *) calloc(num_mem, sizeof(double)); if (local_iter == 0){ // steepest descent direction + + //if no line search then calculate maximum rotation + if (use_line_search == 0) + scaling = maximum_rotation(g_cur); + for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = -g_cur[i]; - g_old[i] = g_cur[i]; + p_s[i] = -g_cur[i] * factor * scaling;; + g_old[i] = g_cur[i] * factor; for (int k = 0; k < num_mem; k++){ ds[k][i] = 0.0; dy[k][i] = 0.0; @@ -478,9 +504,11 @@ void MinSpinOSO_LBFGS_LS::calc_search_direction() p_s[i] += ds[c_ind][i] * (alpha[c_ind] - beta); } } + if (use_line_search == 0) + scaling = maximum_rotation(p_s); for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = - factor * p_s[i]; - g_old[i] = g_cur[i]; + p_s[i] = - factor * p_s[i] * scaling; + g_old[i] = g_cur[i] * factor; } } @@ -516,32 +544,21 @@ void MinSpinOSO_LBFGS_LS::advance_spins() } /* ---------------------------------------------------------------------- - compute and return ||mag. torque||_2^2 + compute and return ||mag. torque||_2^2 / N ------------------------------------------------------------------------- */ -double MinSpinOSO_LBFGS_LS::fmnorm_sqr() -{ +double MinSpinOSO_LBFGS_LS::fmnorm2() { + double norm2, norm2_global; int nlocal = atom->nlocal; - double tx,ty,tz; - double **sp = atom->sp; - double **fm = atom->fm; - - // calc. magnetic torques norm - - double local_norm2_sqr = 0.0; - for (int i = 0; i < 3 * nlocal; i++) { - local_norm2_sqr += g_cur[i]*g_cur[i]; - } - - // no extra atom calc. for spins - - if (nextra_atom) - error->all(FLERR,"extra atom option not available yet"); - - double norm2_sqr = 0.0; - MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world); - - return norm2_sqr; + int ntotal = 0; + + norm2 = 0.0; + for (int i = 0; i < 3 * nlocal; i++) norm2 += g_cur[i] * g_cur[i]; + MPI_Allreduce(&norm2, &norm2_global, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&nlocal, &ntotal, 1, MPI_INT, MPI_SUM, world); + double ans = norm2_global / (double) ntotal; + MPI_Bcast(&ans, 1, MPI_DOUBLE, 0, world); + return ans; } /* ---------------------------------------------------------------------- @@ -738,3 +755,31 @@ int MinSpinOSO_LBFGS_LS::awc(double der_phi_0, double phi_0, double der_phi_j, d else return 0; } + +double MinSpinOSO_LBFGS_LS::maximum_rotation(double *p) +{ + double norm2,norm2_global,scaling,alpha; + int nlocal = atom->nlocal; + int ntotal = 0; + + norm2 = 0.0; + for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i]; + + MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world); + if (update->multireplica == 1) { + norm2 = norm2_global; + MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } + MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world); + if (update->multireplica == 1) { + nlocal = ntotal; + MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld); + } + + scaling = (maxepsrot * sqrt((double) ntotal / norm2_global)); + + if (scaling < 1.0) alpha = scaling; + else alpha = 1.0; + + return alpha; +} \ No newline at end of file diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.h b/src/SPIN/min_spin_oso_lbfgs_ls.h index 876e34f9c9..a253808923 100644 --- a/src/SPIN/min_spin_oso_lbfgs_ls.h +++ b/src/SPIN/min_spin_oso_lbfgs_ls.h @@ -35,10 +35,10 @@ public: void reset_vectors(); int iterate(int); void advance_spins(); - double fmnorm_sqr(); + double fmnorm2(); void calc_gradient(); void calc_search_direction(); - + double maximum_rotation(double *); private: int ireplica,nreplica; // for neb @@ -62,7 +62,7 @@ private: double der_e_pr; // previous derivative along search dir. int use_line_search; // use line search or not. - + double maxepsrot; void vm3(const double *, const double *, double *); void rodrigues_rotation(const double *, double *); -- GitLab From ad713d39a41107601c7337ac281627057c2c451c Mon Sep 17 00:00:00 2001 From: alxvov Date: Fri, 19 Jul 2019 11:58:39 +0000 Subject: [PATCH 080/487] rename min_spin_oso_lbfgs_ls -> min_spin_oso_lbfgs --- src/SPIN/min_spin_oso_lbfgs.cpp | 359 ++++++++----- src/SPIN/min_spin_oso_lbfgs.h | 30 +- src/SPIN/min_spin_oso_lbfgs_ls.cpp | 785 ----------------------------- src/SPIN/min_spin_oso_lbfgs_ls.h | 79 --- 4 files changed, 237 insertions(+), 1016 deletions(-) delete mode 100644 src/SPIN/min_spin_oso_lbfgs_ls.cpp delete mode 100644 src/SPIN/min_spin_oso_lbfgs_ls.h diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index fd83e7b460..7f716da63d 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -63,16 +63,18 @@ static const char cite_minstyle_spin_oso_lbfgs[] = /* ---------------------------------------------------------------------- */ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) : - Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL) + Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL), sp_copy(NULL) { if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs); nlocal_max = 0; - + // nreplica = number of partitions // ireplica = which world I am in universe nreplica = universe->nworlds; ireplica = universe->iworld; + use_line_search = 1; + maxepsrot = MY_2PI / (100.0); } @@ -86,21 +88,21 @@ MinSpinOSO_LBFGS::~MinSpinOSO_LBFGS() memory->destroy(ds); memory->destroy(dy); memory->destroy(rho); + if (use_line_search) + memory->destroy(sp_copy); } /* ---------------------------------------------------------------------- */ void MinSpinOSO_LBFGS::init() { - alpha_damp = 1.0; - discrete_factor = 10.0; num_mem = 3; local_iter = 0; - maxepsrot = MY_2PI / (100.0); + der_e_cur = 0.0; + der_e_pr = 0.0; Min::init(); - dts = dt = update->dt; last_negative = update->ntimestep; // allocate tables @@ -112,6 +114,8 @@ void MinSpinOSO_LBFGS::init() memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho"); memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds"); memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy"); + if (use_line_search) + memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs:sp_copy"); } @@ -135,14 +139,17 @@ void MinSpinOSO_LBFGS::setup_style() int MinSpinOSO_LBFGS::modify_param(int narg, char **arg) { - if (strcmp(arg[0],"alpha_damp") == 0) { + + if (strcmp(arg[0],"line_search") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - alpha_damp = force->numeric(FLERR,arg[1]); + use_line_search = force->numeric(FLERR,arg[1]); return 2; } if (strcmp(arg[0],"discrete_factor") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + double discrete_factor; discrete_factor = force->numeric(FLERR,arg[1]); + maxepsrot = MY_2PI / discrete_factor; return 2; } return 0; @@ -178,6 +185,8 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) bigint ntimestep; double fmdotfm; int flag, flagall; + double **sp = atom->sp; + double der_e_cur_tmp = 0.0; if (nlocal_max < nlocal) { nlocal_max = nlocal; @@ -188,10 +197,12 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho"); memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds"); memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy"); + if (use_line_search) + memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs:sp_copy"); } for (int iter = 0; iter < maxiter; iter++) { - + if (timer->check_timeout(niter)) return TIMEOUT; @@ -200,29 +211,53 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) // optimize timestep accross processes / replicas // need a force calculation for timestep optimization - if (local_iter == 0) energy_force(0); - // to be checked - // if gneb calc., nreplica > 1 - // then calculate gradients of intermediate replicas - if (nreplica > 1) { - if(ireplica != 0 && ireplica != nreplica-1) - calc_gradient(1.0); - } else calc_gradient(1.0); - calc_search_direction(); + if (local_iter == 0) + ecurrent = energy_force(0); - // to be checked - // if gneb calc., nreplica > 1 - // then advance spins only if intermediate replica - // otherwise (simple minimization), advance spins + if (use_line_search) { - if (nreplica > 1) { + // here we need to do line search + calc_search_direction(); + der_e_cur = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + der_e_cur += g_cur[i] * p_s[i]; + } + MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world); + der_e_cur = der_e_cur_tmp; + if (update->multireplica == 1) { + MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j]; + } + eprevious = ecurrent; + der_e_pr = der_e_cur; + calc_and_make_step(0.0, 1.0, 0); + } + else{ + + // here we don't do line search + // but use cutoff rotation angle + // if gneb calc., nreplica > 1 + // then calculate gradients and advance spins + // of intermediate replicas only + + if (nreplica > 1) { if(ireplica != 0 && ireplica != nreplica-1) - advance_spins(); - } else advance_spins(); - eprevious = ecurrent; - ecurrent = energy_force(0); - neval++; + calc_gradient(); + calc_search_direction(); + advance_spins(); + } else{ + calc_gradient(); + calc_search_direction(); + advance_spins(); + } + neval++; + eprevious = ecurrent; + ecurrent = energy_force(0); + neval++; + } //// energy tolerance criterion //// only check after DELAYSTEP elapsed since velocties reset to 0 @@ -247,7 +282,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) // sync across replicas if running multi-replica minimization if (update->ftol > 0.0) { - fmdotfm = fmnorm_sqr(); + fmdotfm = fmnorm2(); if (update->multireplica == 0) { if (fmdotfm < update->ftol*update->ftol) return FTOL; } else { @@ -270,56 +305,11 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) return MAXITER; } -/* ---------------------------------------------------------------------- - evaluate max timestep ----------------------------------------------------------------------- */ - -double MinSpinOSO_LBFGS::evaluate_dt() -{ - double dtmax; - double fmsq; - double fmaxsqone,fmaxsqloc,fmaxsqall; - int nlocal = atom->nlocal; - double **fm = atom->fm; - - // finding max fm on this proc. - - fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; - for (int i = 0; i < nlocal; i++) { - fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2]; - fmaxsqone = MAX(fmaxsqone,fmsq); - } - - // finding max fm on this replica - - fmaxsqloc = fmaxsqone; - MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); - - // finding max fm over all replicas, if necessary - // this communicator would be invalid for multiprocess replicas - - fmaxsqall = fmaxsqloc; - if (update->multireplica == 1) { - fmaxsqall = fmaxsqloc; - MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } - - if (fmaxsqall == 0.0) - error->all(FLERR,"Incorrect fmaxsqall calculation"); - - // define max timestep by dividing by the - // inverse of max frequency by discrete_factor - // std::cout << fmaxsqall << "\n"; - dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall)); - - return dtmax; -} - /* ---------------------------------------------------------------------- calculate gradients ---------------------------------------------------------------------- */ -void MinSpinOSO_LBFGS::calc_gradient(double dts) +void MinSpinOSO_LBFGS::calc_gradient() { int nlocal = atom->nlocal; double **sp = atom->sp; @@ -330,17 +320,11 @@ void MinSpinOSO_LBFGS::calc_gradient(double dts) for (int i = 0; i < nlocal; i++) { - // calc. damping torque - - tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); - tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); - tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); - // calculate gradients - g_cur[3 * i + 0] = -tdampz * dts; - g_cur[3 * i + 1] = tdampy * dts; - g_cur[3 * i + 2] = -tdampx * dts; + g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); + g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); + g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); } } @@ -373,8 +357,9 @@ void MinSpinOSO_LBFGS::calc_search_direction() double *alpha; double factor; - double scaling; + double scaling = 1.0; + // for multiple replica do not move end points if (nreplica > 1) { if (ireplica == 0 || ireplica == nreplica - 1) { factor = 0.0; @@ -388,14 +373,19 @@ void MinSpinOSO_LBFGS::calc_search_direction() alpha = (double *) calloc(num_mem, sizeof(double)); if (local_iter == 0){ // steepest descent direction - - scaling = maximum_rotation(g_cur); - for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = - g_cur[i] * factor * scaling; - g_old[i] = g_cur[i]; - ds[m_index][i] = 0.0; - dy[m_index][i] = 0.0; + //if no line search then calculate maximum rotation + if (use_line_search == 0) + scaling = maximum_rotation(g_cur); + + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = -g_cur[i] * factor * scaling;; + g_old[i] = g_cur[i] * factor; + for (int k = 0; k < num_mem; k++){ + ds[k][i] = 0.0; + dy[k][i] = 0.0; + rho[k] = 0.0; + } } } else { dyds = 0.0; @@ -418,7 +408,7 @@ void MinSpinOSO_LBFGS::calc_search_direction() if (rho[m_index] < 0.0){ local_iter = 0; for (int k = 0; k < num_mem; k++){ - for (int i = 0; i < nlocal; i ++){ + for (int i = 0; i < nlocal; i ++){ ds[k][i] = 0.0; dy[k][i] = 0.0; } @@ -444,7 +434,7 @@ void MinSpinOSO_LBFGS::calc_search_direction() for (int i = 0; i < 3 * nlocal; i++) { sq += ds[c_ind][i] * q[i]; } - MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,world); if (update->multireplica == 1) { sq_global *= factor; sq = sq_global; @@ -467,7 +457,7 @@ void MinSpinOSO_LBFGS::calc_search_direction() for (int i = 0; i < 3 * nlocal; i++) { yy += dy[m_index][i] * dy[m_index][i]; } - MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,world); if (update->multireplica == 1) { yy_global *= factor; yy = yy_global; @@ -500,7 +490,7 @@ void MinSpinOSO_LBFGS::calc_search_direction() yr += dy[c_ind][i] * p_s[i]; } - MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,world); if (update->multireplica == 1) { yr_global *= factor; yr = yr_global; @@ -512,10 +502,11 @@ void MinSpinOSO_LBFGS::calc_search_direction() p_s[i] += ds[c_ind][i] * (alpha[c_ind] - beta); } } - scaling = maximum_rotation(p_s); + if (use_line_search == 0) + scaling = maximum_rotation(p_s); for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = - factor * p_s[i] * scaling; - g_old[i] = g_cur[i]; + g_old[i] = g_cur[i] * factor; } } @@ -551,36 +542,21 @@ void MinSpinOSO_LBFGS::advance_spins() } /* ---------------------------------------------------------------------- - compute and return ||mag. torque||_2^2 + compute and return ||mag. torque||_2^2 / N ------------------------------------------------------------------------- */ -double MinSpinOSO_LBFGS::fmnorm_sqr() -{ +double MinSpinOSO_LBFGS::fmnorm2() { + double norm2, norm2_global; int nlocal = atom->nlocal; - double tx,ty,tz; - double **sp = atom->sp; - double **fm = atom->fm; - - // calc. magnetic torques - - double local_norm2_sqr = 0.0; - for (int i = 0; i < nlocal; i++) { - tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); - ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); - tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); - - local_norm2_sqr += tx*tx + ty*ty + tz*tz; - } - - // no extra atom calc. for spins - - if (nextra_atom) - error->all(FLERR,"extra atom option not available yet"); - - double norm2_sqr = 0.0; - MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world); + int ntotal = 0; - return norm2_sqr; + norm2 = 0.0; + for (int i = 0; i < 3 * nlocal; i++) norm2 += g_cur[i] * g_cur[i]; + MPI_Allreduce(&norm2, &norm2_global, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&nlocal, &ntotal, 1, MPI_INT, MPI_SUM, world); + double ans = norm2_global / (double) ntotal; + MPI_Bcast(&ans, 1, MPI_DOUBLE, 0, world); + return ans; } /* ---------------------------------------------------------------------- @@ -659,38 +635,149 @@ void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out) { for(int i = 0; i < 3; i++){ out[i] *= 0.0; - for(int j = 0; j < 3; j++){ - out[i] += *(m + 3 * j + i) * v[j]; + for(int j = 0; j < 3; j++) + out[i] += *(m + 3 * j + i) * v[j]; + } +} + + +void MinSpinOSO_LBFGS::make_step(double c, double *energy_and_der) +{ + double p_scaled[3]; + int nlocal = atom->nlocal; + double rot_mat[9]; // exponential of matrix made of search direction + double s_new[3]; + double **sp = atom->sp; + double der_e_cur_tmp = 0.0;; + + for (int i = 0; i < nlocal; i++) { + + // scale the search direction + + for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j]; + + // calculate rotation matrix + + rodrigues_rotation(p_scaled, rot_mat); + + // rotate spins + + vm3(rot_mat, sp[i], s_new); + for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; + } + + ecurrent = energy_force(0); + calc_gradient(); + neval++; + der_e_cur = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + der_e_cur += g_cur[i] * p_s[i]; + } + MPI_Allreduce(&der_e_cur,&der_e_cur_tmp, 1, MPI_DOUBLE, MPI_SUM, world); + der_e_cur = der_e_cur_tmp; + if (update->multireplica == 1) { + MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } + + energy_and_der[0] = ecurrent; + energy_and_der[1] = der_e_cur; +} + +/* ---------------------------------------------------------------------- + Calculate step length which satisfies approximate Wolfe conditions + using the cubic interpolation +------------------------------------------------------------------------- */ + +int MinSpinOSO_LBFGS::calc_and_make_step(double a, double b, int index) +{ + double e_and_d[2] = {0.0,0.0}; + double alpha,c1,c2,c3; + double **sp = atom->sp; + int nlocal = atom->nlocal; + + make_step(b,e_and_d); + ecurrent = e_and_d[0]; + der_e_cur = e_and_d[1]; + index++; + + if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 5){ + MPI_Bcast(&b,1,MPI_DOUBLE,0,world); + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = b * p_s[i]; } + return 1; } + else{ + double r,f0,f1,df0,df1; + r = b - a; + f0 = eprevious; + f1 = ecurrent; + df0 = der_e_pr; + df1 = der_e_cur; + + c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r); + c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r); + c3 = df0; + + // f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4 + // has minimum at alpha below. We do not check boundaries. + + alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1); + MPI_Bcast(&alpha,1,MPI_DOUBLE,0,world); + + if (alpha < 0.0) alpha = r/2.0; + + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j]; + } + calc_and_make_step(0.0, alpha, index); + } + + return 0; +} + +/* ---------------------------------------------------------------------- + Approximate Wolfe conditions: + William W. Hager and Hongchao Zhang + SIAM J. optim., 16(1), 170-192. (23 pages) +------------------------------------------------------------------------- */ + +int MinSpinOSO_LBFGS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){ + + double eps = 1.0e-6; + double delta = 0.1; + double sigma = 0.9; + + if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0)) + return 1; + else + return 0; } double MinSpinOSO_LBFGS::maximum_rotation(double *p) { - double norm, norm_global, scaling, alpha; + double norm2,norm2_global,scaling,alpha; int nlocal = atom->nlocal; int ntotal = 0; - norm = 0.0; - for (int i = 0; i < 3 * nlocal; i++) norm += p[i] * p[i]; + norm2 = 0.0; + for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i]; - MPI_Allreduce(&norm,&norm_global,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world); if (update->multireplica == 1) { - norm = norm_global; - MPI_Allreduce(&norm,&norm_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + norm2 = norm2_global; + MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } - MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world); if (update->multireplica == 1) { nlocal = ntotal; MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld); } - scaling = (maxepsrot * sqrt((double) ntotal / norm_global)); + scaling = (maxepsrot * sqrt((double) ntotal / norm2_global)); if (scaling < 1.0) alpha = scaling; else alpha = 1.0; return alpha; -} - +} \ No newline at end of file diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h index c0f8dc484d..91c900f244 100644 --- a/src/SPIN/min_spin_oso_lbfgs.h +++ b/src/SPIN/min_spin_oso_lbfgs.h @@ -24,7 +24,7 @@ MinimizeStyle(spin/oso_lbfgs, MinSpinOSO_LBFGS) namespace LAMMPS_NS { -class MinSpinOSO_LBFGS : public Min { +class MinSpinOSO_LBFGS: public Min { public: MinSpinOSO_LBFGS(class LAMMPS *); @@ -34,26 +34,15 @@ public: int modify_param(int, char **); void reset_vectors(); int iterate(int); - double evaluate_dt(); void advance_spins(); - double fmnorm_sqr(); - void calc_gradient(double); + double fmnorm2(); + void calc_gradient(); void calc_search_direction(); double maximum_rotation(double *); private: - - - // test - int ireplica,nreplica; - - // global and spin timesteps + int ireplica,nreplica; // for neb int nlocal_max; // max value of nlocal (for size of lists) - double dt; - double dts; - - double alpha_damp; // damping for spin minimization - double discrete_factor; // factor for spin timestep evaluation double *spvec; // variables for atomic dof, as 1d vector double *fmvec; // variables for atomic dof, as 1d vector @@ -64,13 +53,22 @@ private: double **ds; // change in rotation matrix between two iterations, da double **dy; // change in gradients between two iterations, dg double *rho; // estimation of curvature + double **sp_copy; // copy of the spins + int num_mem; // number of stored steps - int local_iter; // number of times we call search_direction + int local_iter; // for neb + + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. + int use_line_search; // use line search or not. double maxepsrot; void vm3(const double *, const double *, double *); void rodrigues_rotation(const double *, double *); + int calc_and_make_step(double, double, int); + int awc(double, double, double, double); + void make_step(double, double *); bigint last_negative; }; diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.cpp b/src/SPIN/min_spin_oso_lbfgs_ls.cpp deleted file mode 100644 index ddacd3e207..0000000000 --- a/src/SPIN/min_spin_oso_lbfgs_ls.cpp +++ /dev/null @@ -1,785 +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: Aleksei Ivanov (University of Iceland) - Julien Tranchida (SNL) - - Please cite the related publication: - Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust - Algorithm for the Minimisation of the Energy of Spin Systems. arXiv - preprint arXiv:1904.02669. -------------------------------------------------------------------------- */ - -#include -#include -#include -#include -#include "min_spin_oso_lbfgs_ls.h" -#include "universe.h" -#include "atom.h" -#include "citeme.h" -#include "force.h" -#include "update.h" -#include "output.h" -#include "timer.h" -#include "error.h" -#include "memory.h" -#include "modify.h" -#include "math_special.h" -#include "math_const.h" -#include "universe.h" -#include - - -using namespace LAMMPS_NS; -using namespace MathConst; - -static const char cite_minstyle_spin_oso_lbfgs_ls[] = - "min_style spin/oso_lbfgs_ls command:\n\n" - "@article{ivanov2019fast,\n" - "title={Fast and Robust Algorithm for the Minimisation of the Energy of " - "Spin Systems},\n" - "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n" - "journal={arXiv preprint arXiv:1904.02669},\n" - "year={2019}\n" - "}\n\n"; - -// EPS_ENERGY = minimum normalization for energy tolerance - -#define EPS_ENERGY 1.0e-8 - -#define DELAYSTEP 5 - - -/* ---------------------------------------------------------------------- */ - -MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) : - Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL), sp_copy(NULL) -{ - if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs_ls); - nlocal_max = 0; - - // nreplica = number of partitions - // ireplica = which world I am in universe - - nreplica = universe->nworlds; - ireplica = universe->iworld; - use_line_search = 1; - maxepsrot = MY_2PI / (100.0); - -} - -/* ---------------------------------------------------------------------- */ - -MinSpinOSO_LBFGS_LS::~MinSpinOSO_LBFGS_LS() -{ - memory->destroy(g_old); - memory->destroy(g_cur); - memory->destroy(p_s); - memory->destroy(ds); - memory->destroy(dy); - memory->destroy(rho); - if (use_line_search) - memory->destroy(sp_copy); -} - -/* ---------------------------------------------------------------------- */ - -void MinSpinOSO_LBFGS_LS::init() -{ - num_mem = 3; - local_iter = 0; - der_e_cur = 0.0; - der_e_pr = 0.0; - - Min::init(); - - last_negative = update->ntimestep; - - // allocate tables - - nlocal_max = atom->nlocal; - memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_old"); - memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_cur"); - memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs_ls:p_s"); - memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho"); - memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds"); - memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy"); - if (use_line_search) - memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy"); - -} - -/* ---------------------------------------------------------------------- */ - -void MinSpinOSO_LBFGS_LS::setup_style() -{ - double **v = atom->v; - int nlocal = atom->nlocal; - - // check if the atom/spin style is defined - - if (!atom->sp_flag) - error->all(FLERR,"min/spin_oso_lbfgs_ls requires atom/spin style"); - - for (int i = 0; i < nlocal; i++) - v[i][0] = v[i][1] = v[i][2] = 0.0; -} - -/* ---------------------------------------------------------------------- */ - -int MinSpinOSO_LBFGS_LS::modify_param(int narg, char **arg) -{ - - if (strcmp(arg[0],"line_search") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - use_line_search = force->numeric(FLERR,arg[1]); - return 2; - } - if (strcmp(arg[0],"discrete_factor") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - double discrete_factor; - discrete_factor = force->numeric(FLERR,arg[1]); - maxepsrot = MY_2PI / discrete_factor; - return 2; - } - return 0; -} - -/* ---------------------------------------------------------------------- - set current vector lengths and pointers - called after atoms have migrated -------------------------------------------------------------------------- */ - -void MinSpinOSO_LBFGS_LS::reset_vectors() -{ - // atomic dof - - // size sp is 4N vector - nvec = 4 * atom->nlocal; - if (nvec) spvec = atom->sp[0]; - - nvec = 3 * atom->nlocal; - if (nvec) fmvec = atom->fm[0]; - - if (nvec) xvec = atom->x[0]; - if (nvec) fvec = atom->f[0]; -} - -/* ---------------------------------------------------------------------- - minimization via damped spin dynamics -------------------------------------------------------------------------- */ - -int MinSpinOSO_LBFGS_LS::iterate(int maxiter) -{ - int nlocal = atom->nlocal; - bigint ntimestep; - double fmdotfm; - int flag, flagall; - double **sp = atom->sp; - double der_e_cur_tmp = 0.0; - - if (nlocal_max < nlocal) { - nlocal_max = nlocal; - local_iter = 0; - memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_old"); - memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs_ls:g_cur"); - memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs_ls:p_s"); - memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho"); - memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds"); - memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy"); - if (use_line_search) - memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy"); - } - - for (int iter = 0; iter < maxiter; iter++) { - - if (timer->check_timeout(niter)) - return TIMEOUT; - - ntimestep = ++update->ntimestep; - niter++; - - // optimize timestep accross processes / replicas - // need a force calculation for timestep optimization - - if (local_iter == 0) - ecurrent = energy_force(0); - - if (use_line_search) { - - // here we need to do line search - calc_search_direction(); - der_e_cur = 0.0; - for (int i = 0; i < 3 * nlocal; i++) { - der_e_cur += g_cur[i] * p_s[i]; - } - MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world); - der_e_cur = der_e_cur_tmp; - if (update->multireplica == 1) { - MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j]; - } - eprevious = ecurrent; - der_e_pr = der_e_cur; - calc_and_make_step(0.0, 1.0, 0); - } - else{ - - // here we don't do line search - // but use cutoff rotation angle - // if gneb calc., nreplica > 1 - // then calculate gradients and advance spins - // of intermediate replicas only - - if (nreplica > 1) { - if(ireplica != 0 && ireplica != nreplica-1) - calc_gradient(); - calc_search_direction(); - advance_spins(); - } else{ - calc_gradient(); - calc_search_direction(); - advance_spins(); - } - neval++; - eprevious = ecurrent; - ecurrent = energy_force(0); - neval++; - } - - //// energy tolerance criterion - //// only check after DELAYSTEP elapsed since velocties reset to 0 - //// sync across replicas if running multi-replica minimization - - if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) { - if (update->multireplica == 0) { - if (fabs(ecurrent-eprevious) < - update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) - return ETOL; - } else { - if (fabs(ecurrent-eprevious) < - update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) - flag = 0; - else flag = 1; - MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld); - if (flagall == 0) return ETOL; - } - } - - // magnetic torque tolerance criterion - // sync across replicas if running multi-replica minimization - - if (update->ftol > 0.0) { - fmdotfm = fmnorm2(); - if (update->multireplica == 0) { - if (fmdotfm < update->ftol*update->ftol) return FTOL; - } else { - if (fmdotfm < update->ftol*update->ftol) flag = 0; - else flag = 1; - MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld); - if (flagall == 0) return FTOL; - } - } - - // output for thermo, dump, restart files - - if (output->next == ntimestep) { - timer->stamp(); - output->write(ntimestep); - timer->stamp(Timer::OUTPUT); - } - } - - return MAXITER; -} - -/* ---------------------------------------------------------------------- - calculate gradients ----------------------------------------------------------------------- */ - -void MinSpinOSO_LBFGS_LS::calc_gradient() -{ - int nlocal = atom->nlocal; - double **sp = atom->sp; - double **fm = atom->fm; - double tdampx, tdampy, tdampz; - - // loop on all spins on proc. - - for (int i = 0; i < nlocal; i++) { - - // calculate gradients - - g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); - g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); - g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); - } -} - -/* ---------------------------------------------------------------------- - search direction: - Limited-memory BFGS. - See Jorge Nocedal and Stephen J. Wright 'Numerical - Optimization' Second Edition, 2006 (p. 177) ----------------------------------------------------------------------- */ - -void MinSpinOSO_LBFGS_LS::calc_search_direction() -{ - int nlocal = atom->nlocal; - - double dyds = 0.0; - double sq = 0.0; - double yy = 0.0; - double yr = 0.0; - double beta = 0.0; - - double dyds_global = 0.0; - double sq_global = 0.0; - double yy_global = 0.0; - double yr_global = 0.0; - double beta_global = 0.0; - - int m_index = local_iter % num_mem; // memory index - int c_ind = 0; - double *q; - double *alpha; - - double factor; - double scaling = 1.0; - - // for multiple replica do not move end points - if (nreplica > 1) { - if (ireplica == 0 || ireplica == nreplica - 1) { - factor = 0.0; - } - else factor = 1.0; - }else{ - factor = 1.0; - } - - q = (double *) calloc(3*nlocal, sizeof(double)); - alpha = (double *) calloc(num_mem, sizeof(double)); - - if (local_iter == 0){ // steepest descent direction - - //if no line search then calculate maximum rotation - if (use_line_search == 0) - scaling = maximum_rotation(g_cur); - - for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = -g_cur[i] * factor * scaling;; - g_old[i] = g_cur[i] * factor; - for (int k = 0; k < num_mem; k++){ - ds[k][i] = 0.0; - dy[k][i] = 0.0; - rho[k] = 0.0; - } - } - } else { - dyds = 0.0; - for (int i = 0; i < 3 * nlocal; i++) { - ds[m_index][i] = p_s[i]; - dy[m_index][i] = g_cur[i] - g_old[i]; - dyds += ds[m_index][i] * dy[m_index][i]; - } - MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); - - if (update->multireplica == 1) { - dyds_global *= factor; - dyds = dyds_global; - MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } - - if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global; - else rho[m_index] = 1.0e60; - - if (rho[m_index] < 0.0){ - local_iter = 0; - for (int k = 0; k < num_mem; k++){ - for (int i = 0; i < nlocal; i ++){ - ds[k][i] = 0.0; - dy[k][i] = 0.0; - } - } - return calc_search_direction(); - } - - // set the q vector - - for (int i = 0; i < 3 * nlocal; i++) { - q[i] = g_cur[i]; - } - - // loop over last m indecies - for(int k = num_mem - 1; k > -1; k--) { - // this loop should run from the newest memory to the oldest one. - - c_ind = (k + m_index + 1) % num_mem; - - // dot product between dg and q - - sq = 0.0; - for (int i = 0; i < 3 * nlocal; i++) { - sq += ds[c_ind][i] * q[i]; - } - MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,world); - if (update->multireplica == 1) { - sq_global *= factor; - sq = sq_global; - MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } - - // update alpha - - alpha[c_ind] = rho[c_ind] * sq_global; - - // update q - - for (int i = 0; i < 3 * nlocal; i++) { - q[i] -= alpha[c_ind] * dy[c_ind][i]; - } - } - - // dot product between dg with itself - yy = 0.0; - for (int i = 0; i < 3 * nlocal; i++) { - yy += dy[m_index][i] * dy[m_index][i]; - } - MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,world); - if (update->multireplica == 1) { - yy_global *= factor; - yy = yy_global; - MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } - - // calculate now search direction - - double devis = rho[m_index] * yy_global; - - if (fabs(devis) > 1.0e-60) { - for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = factor * q[i] / devis; - } - }else{ - for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = factor * q[i] * 1.0e60; - } - } - - for (int k = 0; k < num_mem; k++){ - // this loop should run from the oldest memory to the newest one. - - if (local_iter < num_mem) c_ind = k; - else c_ind = (k + m_index + 1) % num_mem; - - // dot product between p and da - yr = 0.0; - for (int i = 0; i < 3 * nlocal; i++) { - yr += dy[c_ind][i] * p_s[i]; - } - - MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,world); - if (update->multireplica == 1) { - yr_global *= factor; - yr = yr_global; - MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } - - beta = rho[c_ind] * yr_global; - for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] += ds[c_ind][i] * (alpha[c_ind] - beta); - } - } - if (use_line_search == 0) - scaling = maximum_rotation(p_s); - for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = - factor * p_s[i] * scaling; - g_old[i] = g_cur[i] * factor; - } - } - - local_iter++; - free(q); - free(alpha); - -} - -/* ---------------------------------------------------------------------- - rotation of spins along the search direction ----------------------------------------------------------------------- */ - -void MinSpinOSO_LBFGS_LS::advance_spins() -{ - int nlocal = atom->nlocal; - double **sp = atom->sp; - double **fm = atom->fm; - double tdampx, tdampy, tdampz; - double rot_mat[9]; // exponential of matrix made of search direction - double s_new[3]; - - // loop on all spins on proc. - - for (int i = 0; i < nlocal; i++) { - rodrigues_rotation(p_s + 3 * i, rot_mat); - - // rotate spins - - vm3(rot_mat, sp[i], s_new); - for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; - } -} - -/* ---------------------------------------------------------------------- - compute and return ||mag. torque||_2^2 / N -------------------------------------------------------------------------- */ - -double MinSpinOSO_LBFGS_LS::fmnorm2() { - double norm2, norm2_global; - int nlocal = atom->nlocal; - int ntotal = 0; - - norm2 = 0.0; - for (int i = 0; i < 3 * nlocal; i++) norm2 += g_cur[i] * g_cur[i]; - MPI_Allreduce(&norm2, &norm2_global, 1, MPI_DOUBLE, MPI_SUM, world); - MPI_Allreduce(&nlocal, &ntotal, 1, MPI_INT, MPI_SUM, world); - double ans = norm2_global / (double) ntotal; - MPI_Bcast(&ans, 1, MPI_DOUBLE, 0, world); - return ans; -} - -/* ---------------------------------------------------------------------- - calculate 3x3 matrix exponential using Rodrigues' formula - (R. Murray, Z. Li, and S. Shankar Sastry, - A Mathematical Introduction to - Robotic Manipulation (1994), p. 28 and 30). - - upp_tr - vector x, y, z so that one calculate - U = exp(A) with A= [[0, x, y], - [-x, 0, z], - [-y, -z, 0]] -------------------------------------------------------------------------- */ - -void MinSpinOSO_LBFGS_LS::rodrigues_rotation(const double *upp_tr, double *out) -{ - double theta,A,B,D,x,y,z; - double s1,s2,s3,a1,a2,a3; - - if (fabs(upp_tr[0]) < 1.0e-40 && - fabs(upp_tr[1]) < 1.0e-40 && - fabs(upp_tr[2]) < 1.0e-40){ - - // if upp_tr is zero, return unity matrix - for(int k = 0; k < 3; k++){ - for(int m = 0; m < 3; m++){ - if (m == k) out[3 * k + m] = 1.0; - else out[3 * k + m] = 0.0; - } - } - return; - } - - theta = sqrt(upp_tr[0] * upp_tr[0] + - upp_tr[1] * upp_tr[1] + - upp_tr[2] * upp_tr[2]); - - A = cos(theta); - B = sin(theta); - D = 1 - A; - x = upp_tr[0]/theta; - y = upp_tr[1]/theta; - z = upp_tr[2]/theta; - - // diagonal elements of U - - out[0] = A + z * z * D; - out[4] = A + y * y * D; - out[8] = A + x * x * D; - - // off diagonal of U - - s1 = -y * z *D; - s2 = x * z * D; - s3 = -x * y * D; - - a1 = x * B; - a2 = y * B; - a3 = z * B; - - out[1] = s1 + a1; - out[3] = s1 - a1; - out[2] = s2 + a2; - out[6] = s2 - a2; - out[5] = s3 + a3; - out[7] = s3 - a3; - -} - -/* ---------------------------------------------------------------------- - out = vector^T x m, - m -- 3x3 matrix , v -- 3-d vector -------------------------------------------------------------------------- */ - -void MinSpinOSO_LBFGS_LS::vm3(const double *m, const double *v, double *out) -{ - for(int i = 0; i < 3; i++){ - out[i] *= 0.0; - for(int j = 0; j < 3; j++) - out[i] += *(m + 3 * j + i) * v[j]; - } -} - - -void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der) -{ - double p_scaled[3]; - int nlocal = atom->nlocal; - double rot_mat[9]; // exponential of matrix made of search direction - double s_new[3]; - double **sp = atom->sp; - double der_e_cur_tmp = 0.0;; - - for (int i = 0; i < nlocal; i++) { - - // scale the search direction - - for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j]; - - // calculate rotation matrix - - rodrigues_rotation(p_scaled, rot_mat); - - // rotate spins - - vm3(rot_mat, sp[i], s_new); - for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; - } - - ecurrent = energy_force(0); - calc_gradient(); - neval++; - der_e_cur = 0.0; - for (int i = 0; i < 3 * nlocal; i++) { - der_e_cur += g_cur[i] * p_s[i]; - } - MPI_Allreduce(&der_e_cur,&der_e_cur_tmp, 1, MPI_DOUBLE, MPI_SUM, world); - der_e_cur = der_e_cur_tmp; - if (update->multireplica == 1) { - MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } - - energy_and_der[0] = ecurrent; - energy_and_der[1] = der_e_cur; -} - -/* ---------------------------------------------------------------------- - Calculate step length which satisfies approximate Wolfe conditions - using the cubic interpolation -------------------------------------------------------------------------- */ - -int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index) -{ - double e_and_d[2] = {0.0,0.0}; - double alpha,c1,c2,c3; - double **sp = atom->sp; - int nlocal = atom->nlocal; - - make_step(b,e_and_d); - ecurrent = e_and_d[0]; - der_e_cur = e_and_d[1]; - index++; - - if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 5){ - MPI_Bcast(&b,1,MPI_DOUBLE,0,world); - for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = b * p_s[i]; - } - return 1; - } - else{ - double r,f0,f1,df0,df1; - r = b - a; - f0 = eprevious; - f1 = ecurrent; - df0 = der_e_pr; - df1 = der_e_cur; - - c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r); - c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r); - c3 = df0; - - // f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4 - // has minimum at alpha below. We do not check boundaries. - - alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1); - MPI_Bcast(&alpha,1,MPI_DOUBLE,0,world); - - if (alpha < 0.0) alpha = r/2.0; - - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j]; - } - calc_and_make_step(0.0, alpha, index); - } - - return 0; -} - -/* ---------------------------------------------------------------------- - Approximate Wolfe conditions: - William W. Hager and Hongchao Zhang - SIAM J. optim., 16(1), 170-192. (23 pages) -------------------------------------------------------------------------- */ - -int MinSpinOSO_LBFGS_LS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){ - - double eps = 1.0e-6; - double delta = 0.1; - double sigma = 0.9; - - if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0)) - return 1; - else - return 0; -} - -double MinSpinOSO_LBFGS_LS::maximum_rotation(double *p) -{ - double norm2,norm2_global,scaling,alpha; - int nlocal = atom->nlocal; - int ntotal = 0; - - norm2 = 0.0; - for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i]; - - MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world); - if (update->multireplica == 1) { - norm2 = norm2_global; - MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } - MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world); - if (update->multireplica == 1) { - nlocal = ntotal; - MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld); - } - - scaling = (maxepsrot * sqrt((double) ntotal / norm2_global)); - - if (scaling < 1.0) alpha = scaling; - else alpha = 1.0; - - return alpha; -} \ No newline at end of file diff --git a/src/SPIN/min_spin_oso_lbfgs_ls.h b/src/SPIN/min_spin_oso_lbfgs_ls.h deleted file mode 100644 index a253808923..0000000000 --- a/src/SPIN/min_spin_oso_lbfgs_ls.h +++ /dev/null @@ -1,79 +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 MINIMIZE_CLASS - -MinimizeStyle(spin/oso_lbfgs_ls, MinSpinOSO_LBFGS_LS) - -#else - -#ifndef LMP_MIN_SPIN_OSO_LBFGS_LS_H -#define LMP_MIN_SPIN_OSO_LBFGS_LS_H - -#include "min.h" - -namespace LAMMPS_NS { - -class MinSpinOSO_LBFGS_LS : public Min { - -public: - MinSpinOSO_LBFGS_LS(class LAMMPS *); - virtual ~MinSpinOSO_LBFGS_LS(); - void init(); - void setup_style(); - int modify_param(int, char **); - void reset_vectors(); - int iterate(int); - void advance_spins(); - double fmnorm2(); - void calc_gradient(); - void calc_search_direction(); - double maximum_rotation(double *); -private: - int ireplica,nreplica; // for neb - - int nlocal_max; // max value of nlocal (for size of lists) - - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector - - double *g_cur; // current gradient vector - double *g_old; // gradient vector at previous step - double *p_s; // search direction vector - double **ds; // change in rotation matrix between two iterations, da - double **dy; // change in gradients between two iterations, dg - double *rho; // estimation of curvature - double **sp_copy; // copy of the spins - - int num_mem; // number of stored steps - int local_iter; // for neb - - double der_e_cur; // current derivative along search dir. - double der_e_pr; // previous derivative along search dir. - - int use_line_search; // use line search or not. - double maxepsrot; - - void vm3(const double *, const double *, double *); - void rodrigues_rotation(const double *, double *); - int calc_and_make_step(double, double, int); - int awc(double, double, double, double); - void make_step(double, double *); - - bigint last_negative; -}; - -} - -#endif -#endif -- GitLab From aa5263f729d6cfb996e7b0033c6737b1a6e5d8c9 Mon Sep 17 00:00:00 2001 From: alxvov Date: Fri, 19 Jul 2019 13:46:26 +0000 Subject: [PATCH 081/487] restructure a bit --- src/SPIN/min_spin_oso_lbfgs.h | 39 ++++++++++++++--------------------- 1 file changed, 16 insertions(+), 23 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h index 91c900f244..48d1b47837 100644 --- a/src/SPIN/min_spin_oso_lbfgs.h +++ b/src/SPIN/min_spin_oso_lbfgs.h @@ -25,8 +25,7 @@ MinimizeStyle(spin/oso_lbfgs, MinSpinOSO_LBFGS) namespace LAMMPS_NS { class MinSpinOSO_LBFGS: public Min { - -public: + public: MinSpinOSO_LBFGS(class LAMMPS *); virtual ~MinSpinOSO_LBFGS(); void init(); @@ -34,42 +33,36 @@ public: int modify_param(int, char **); void reset_vectors(); int iterate(int); - void advance_spins(); - double fmnorm2(); - void calc_gradient(); - void calc_search_direction(); - double maximum_rotation(double *); -private: + private: int ireplica,nreplica; // for neb - - int nlocal_max; // max value of nlocal (for size of lists) - double *spvec; // variables for atomic dof, as 1d vector double *fmvec; // variables for atomic dof, as 1d vector - double *g_cur; // current gradient vector double *g_old; // gradient vector at previous step double *p_s; // search direction vector - double **ds; // change in rotation matrix between two iterations, da - double **dy; // change in gradients between two iterations, dg - double *rho; // estimation of curvature double **sp_copy; // copy of the spins - - int num_mem; // number of stored steps int local_iter; // for neb + int nlocal_max; // max value of nlocal (for size of lists) - double der_e_cur; // current derivative along search dir. - double der_e_pr; // previous derivative along search dir. - - int use_line_search; // use line search or not. - double maxepsrot; - + void advance_spins(); + double fmnorm2(); + void calc_gradient(); + void calc_search_direction(); + double maximum_rotation(double *); void vm3(const double *, const double *, double *); void rodrigues_rotation(const double *, double *); int calc_and_make_step(double, double, int); int awc(double, double, double, double); void make_step(double, double *); + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. + int use_line_search; // use line search or not. + double maxepsrot; + double **ds; // change in rotation matrix between two iterations, da + double **dy; // change in gradients between two iterations, dg + double *rho; // estimation of curvature + int num_mem; // number of stored steps bigint last_negative; }; -- GitLab From b31548df2e84ded3b50ebbbd53ae94b2cf912e35 Mon Sep 17 00:00:00 2001 From: alxvov Date: Fri, 19 Jul 2019 16:00:08 +0000 Subject: [PATCH 082/487] convergence criterion based on maximum toque at atom. Minor changes --- src/SPIN/min_spin_oso_lbfgs.cpp | 62 +++++++++++++++++++++------------ src/SPIN/min_spin_oso_lbfgs.h | 2 +- 2 files changed, 40 insertions(+), 24 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index 7f716da63d..8d05ea63d8 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -212,25 +212,25 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) // optimize timestep accross processes / replicas // need a force calculation for timestep optimization - if (local_iter == 0) - ecurrent = energy_force(0); - if (use_line_search) { // here we need to do line search + if (local_iter == 0) + calc_gradient(); + calc_search_direction(); der_e_cur = 0.0; - for (int i = 0; i < 3 * nlocal; i++) { + for (int i = 0; i < 3 * nlocal; i++) der_e_cur += g_cur[i] * p_s[i]; - } MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world); der_e_cur = der_e_cur_tmp; if (update->multireplica == 1) { MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j]; - } + for (int i = 0; i < nlocal; i++) + for (int j = 0; j < 3; j++) + sp_copy[i][j] = sp[i][j]; + eprevious = ecurrent; der_e_pr = der_e_cur; calc_and_make_step(0.0, 1.0, 0); @@ -253,7 +253,6 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) calc_search_direction(); advance_spins(); } - neval++; eprevious = ecurrent; ecurrent = energy_force(0); neval++; @@ -282,7 +281,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) // sync across replicas if running multi-replica minimization if (update->ftol > 0.0) { - fmdotfm = fmnorm2(); + fmdotfm = max_torque(); if (update->multireplica == 0) { if (fmdotfm < update->ftol*update->ftol) return FTOL; } else { @@ -314,8 +313,7 @@ void MinSpinOSO_LBFGS::calc_gradient() int nlocal = atom->nlocal; double **sp = atom->sp; double **fm = atom->fm; - double tdampx, tdampy, tdampz; - + // loop on all spins on proc. for (int i = 0; i < nlocal; i++) { @@ -542,21 +540,39 @@ void MinSpinOSO_LBFGS::advance_spins() } /* ---------------------------------------------------------------------- - compute and return ||mag. torque||_2^2 / N + compute and return max_i||mag. torque_i||_2 ------------------------------------------------------------------------- */ -double MinSpinOSO_LBFGS::fmnorm2() { - double norm2, norm2_global; +double MinSpinOSO_LBFGS::max_torque() +{ + double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall; int nlocal = atom->nlocal; - int ntotal = 0; - norm2 = 0.0; - for (int i = 0; i < 3 * nlocal; i++) norm2 += g_cur[i] * g_cur[i]; - MPI_Allreduce(&norm2, &norm2_global, 1, MPI_DOUBLE, MPI_SUM, world); - MPI_Allreduce(&nlocal, &ntotal, 1, MPI_INT, MPI_SUM, world); - double ans = norm2_global / (double) ntotal; - MPI_Bcast(&ans, 1, MPI_DOUBLE, 0, world); - return ans; + // finding max fm on this proc. + + fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; + for (int i = 0; i < nlocal; i++) { + fmsq = 0.0; + for (int j = 0; j < 3; j++) + fmsq += g_cur[3 * i + j] * g_cur[3 * i + j]; + fmaxsqone = MAX(fmaxsqone,fmsq); + } + + // finding max fm on this replica + + fmaxsqloc = fmaxsqone; + MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); + + // finding max fm over all replicas, if necessary + // this communicator would be invalid for multiprocess replicas + + fmaxsqall = fmaxsqloc; + if (update->multireplica == 1) { + fmaxsqall = fmaxsqloc; + MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); + } + + return sqrt(fmaxsqall); } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h index 48d1b47837..d74898aa8c 100644 --- a/src/SPIN/min_spin_oso_lbfgs.h +++ b/src/SPIN/min_spin_oso_lbfgs.h @@ -45,7 +45,6 @@ class MinSpinOSO_LBFGS: public Min { int nlocal_max; // max value of nlocal (for size of lists) void advance_spins(); - double fmnorm2(); void calc_gradient(); void calc_search_direction(); double maximum_rotation(double *); @@ -54,6 +53,7 @@ class MinSpinOSO_LBFGS: public Min { int calc_and_make_step(double, double, int); int awc(double, double, double, double); void make_step(double, double *); + double max_torque(); double der_e_cur; // current derivative along search dir. double der_e_pr; // previous derivative along search dir. int use_line_search; // use line search or not. -- GitLab From 3b7bb668aecc3f32d32c1eb4061a112e07536e5b Mon Sep 17 00:00:00 2001 From: alxvov Date: Fri, 19 Jul 2019 16:41:51 +0000 Subject: [PATCH 083/487] conjugate gradients with line search --- src/SPIN/min_spin_oso_cg2.cpp | 665 ++++++++++++++++++++++++++++++++++ src/SPIN/min_spin_oso_cg2.h | 68 ++++ 2 files changed, 733 insertions(+) create mode 100644 src/SPIN/min_spin_oso_cg2.cpp create mode 100644 src/SPIN/min_spin_oso_cg2.h diff --git a/src/SPIN/min_spin_oso_cg2.cpp b/src/SPIN/min_spin_oso_cg2.cpp new file mode 100644 index 0000000000..23873e24f2 --- /dev/null +++ b/src/SPIN/min_spin_oso_cg2.cpp @@ -0,0 +1,665 @@ +/* ---------------------------------------------------------------------- + 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: Aleksei Ivanov (University of Iceland) + Julien Tranchida (SNL) + + Please cite the related publication: + Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust + Algorithm for the Minimisation of the Energy of Spin Systems. arXiv + preprint arXiv:1904.02669. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "min_spin_oso_cg2.h" +#include "universe.h" +#include "atom.h" +#include "citeme.h" +#include "force.h" +#include "update.h" +#include "output.h" +#include "timer.h" +#include "error.h" +#include "memory.h" +#include "modify.h" +#include "math_special.h" +#include "math_const.h" +#include "universe.h" +#include + +using namespace LAMMPS_NS; +using namespace MathConst; + +static const char cite_minstyle_spin_oso_cg2[] = + "min_style spin/oso_cg2 command:\n\n" + "@article{ivanov2019fast,\n" + "title={Fast and Robust Algorithm for the Minimisation of the Energy of " + "Spin Systems},\n" + "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n" + "journal={arXiv preprint arXiv:1904.02669},\n" + "year={2019}\n" + "}\n\n"; + +// EPS_ENERGY = minimum normalization for energy tolerance + +#define EPS_ENERGY 1.0e-8 + +#define DELAYSTEP 5 + + +/* ---------------------------------------------------------------------- */ + +MinSpinOSO_CG2::MinSpinOSO_CG2(LAMMPS *lmp) : + Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL) +{ + if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg2); + nlocal_max = 0; + + // nreplica = number of partitions + // ireplica = which world I am in universe + + nreplica = universe->nworlds; + ireplica = universe->iworld; + use_line_search = 1; + maxepsrot = MY_2PI / (100.0); + +} + +/* ---------------------------------------------------------------------- */ + +MinSpinOSO_CG2::~MinSpinOSO_CG2() +{ + memory->destroy(g_old); + memory->destroy(g_cur); + memory->destroy(p_s); + if (use_line_search) + memory->destroy(sp_copy); +} + +/* ---------------------------------------------------------------------- */ + +void MinSpinOSO_CG2::init() +{ + local_iter = 0; + der_e_cur = 0.0; + der_e_pr = 0.0; + + Min::init(); + + last_negative = update->ntimestep; + + // allocate tables + + nlocal_max = atom->nlocal; + memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg2:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg2:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg2:p_s"); + if (use_line_search) + memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg2:sp_copy"); +} + +/* ---------------------------------------------------------------------- */ + +void MinSpinOSO_CG2::setup_style() +{ + double **v = atom->v; + int nlocal = atom->nlocal; + + // check if the atom/spin style is defined + + if (!atom->sp_flag) + error->all(FLERR,"min/spin_oso_cg2 requires atom/spin style"); + + for (int i = 0; i < nlocal; i++) + v[i][0] = v[i][1] = v[i][2] = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +int MinSpinOSO_CG2::modify_param(int narg, char **arg) +{ + + if (strcmp(arg[0],"line_search") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + use_line_search = force->numeric(FLERR,arg[1]); + return 2; + } + if (strcmp(arg[0],"discrete_factor") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + double discrete_factor; + discrete_factor = force->numeric(FLERR,arg[1]); + maxepsrot = MY_2PI / discrete_factor; + return 2; + } + return 0; +} + +/* ---------------------------------------------------------------------- + set current vector lengths and pointers + called after atoms have migrated +------------------------------------------------------------------------- */ + +void MinSpinOSO_CG2::reset_vectors() +{ + // atomic dof + + // size sp is 4N vector + nvec = 4 * atom->nlocal; + if (nvec) spvec = atom->sp[0]; + + nvec = 3 * atom->nlocal; + if (nvec) fmvec = atom->fm[0]; + + if (nvec) xvec = atom->x[0]; + if (nvec) fvec = atom->f[0]; +} + +/* ---------------------------------------------------------------------- + minimization via damped spin dynamics +------------------------------------------------------------------------- */ + +int MinSpinOSO_CG2::iterate(int maxiter) +{ + int nlocal = atom->nlocal; + bigint ntimestep; + double fmdotfm; + int flag, flagall; + double **sp = atom->sp; + double der_e_cur_tmp = 0.0; + + if (nlocal_max < nlocal) { + nlocal_max = nlocal; + local_iter = 0; + nlocal_max = nlocal; + memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg2:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg2:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg2:p_s"); + if (use_line_search) + memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg2:sp_copy"); + } + + for (int iter = 0; iter < maxiter; iter++) { + + if (timer->check_timeout(niter)) + return TIMEOUT; + + ntimestep = ++update->ntimestep; + niter++; + + // optimize timestep accross processes / replicas + // need a force calculation for timestep optimization + + if (use_line_search) { + + // here we need to do line search + if (local_iter == 0) + calc_gradient(); + + calc_search_direction(); + der_e_cur = 0.0; + for (int i = 0; i < 3 * nlocal; i++) + der_e_cur += g_cur[i] * p_s[i]; + MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world); + der_e_cur = der_e_cur_tmp; + if (update->multireplica == 1) { + MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } + for (int i = 0; i < nlocal; i++) + for (int j = 0; j < 3; j++) + sp_copy[i][j] = sp[i][j]; + + eprevious = ecurrent; + der_e_pr = der_e_cur; + calc_and_make_step(0.0, 1.0, 0); + } + else{ + + // here we don't do line search + // but use cutoff rotation angle + // if gneb calc., nreplica > 1 + // then calculate gradients and advance spins + // of intermediate replicas only + + if (nreplica > 1) { + if(ireplica != 0 && ireplica != nreplica-1) + calc_gradient(); + calc_search_direction(); + advance_spins(); + } else{ + calc_gradient(); + calc_search_direction(); + advance_spins(); + } + eprevious = ecurrent; + ecurrent = energy_force(0); + neval++; + } + + //// energy tolerance criterion + //// only check after DELAYSTEP elapsed since velocties reset to 0 + //// sync across replicas if running multi-replica minimization + + if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) { + if (update->multireplica == 0) { + if (fabs(ecurrent-eprevious) < + update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) + return ETOL; + } else { + if (fabs(ecurrent-eprevious) < + update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) + flag = 0; + else flag = 1; + MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld); + if (flagall == 0) return ETOL; + } + } + + // magnetic torque tolerance criterion + // sync across replicas if running multi-replica minimization + + if (update->ftol > 0.0) { + fmdotfm = max_torque(); + if (update->multireplica == 0) { + if (fmdotfm < update->ftol*update->ftol) return FTOL; + } else { + if (fmdotfm < update->ftol*update->ftol) flag = 0; + else flag = 1; + MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld); + if (flagall == 0) return FTOL; + } + } + + // output for thermo, dump, restart files + + if (output->next == ntimestep) { + timer->stamp(); + output->write(ntimestep); + timer->stamp(Timer::OUTPUT); + } + } + + return MAXITER; +} + +/* ---------------------------------------------------------------------- + calculate gradients +---------------------------------------------------------------------- */ + +void MinSpinOSO_CG2::calc_gradient() +{ + int nlocal = atom->nlocal; + double **sp = atom->sp; + double **fm = atom->fm; + double hbar = force->hplanck/MY_2PI; + + // loop on all spins on proc. + + for (int i = 0; i < nlocal; i++) { + + // calculate gradients + + g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]) * hbar; + g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]) * hbar; + g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]) * hbar; + } +} + + +/* ---------------------------------------------------------------------- + search direction: + The Fletcher-Reeves conj. grad. method + See Jorge Nocedal and Stephen J. Wright 'Numerical + Optimization' Second Edition, 2006 (p. 121) +---------------------------------------------------------------------- */ + +void MinSpinOSO_CG2::calc_search_direction() +{ + int nlocal = atom->nlocal; + double g2old = 0.0; + double g2 = 0.0; + double beta = 0.0; + + double g2_global = 0.0; + double g2old_global = 0.0; + double scaling = 1.0; + + if (use_line_search == 0) + scaling = maximum_rotation(g_cur); + + if (local_iter == 0 || local_iter % 5 == 0){ // steepest descent direction + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = -g_cur[i] * scaling; + g_old[i] = g_cur[i]; + } + } else { // conjugate direction + for (int i = 0; i < 3 * nlocal; i++) { + g2old += g_old[i] * g_old[i]; + g2 += g_cur[i] * g_cur[i]; + } + + // now we need to collect/broadcast beta on this replica + // different replica can have different beta for now. + // need to check what is beta for GNEB + + MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world); + + // Sum over all replicas. Good for GNEB. + if (update->multireplica == 1) { + g2 = g2_global; + g2old = g2old_global; + MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } + + if (fabs(g2_global) < 1.0e-60) beta = 0.0; + else beta = g2_global / g2old_global; + // calculate conjugate direction + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = (beta * p_s[i] - g_cur[i])*scaling; + g_old[i] = g_cur[i]; + } + } + + local_iter++; +} + +/* ---------------------------------------------------------------------- + rotation of spins along the search direction +---------------------------------------------------------------------- */ + +void MinSpinOSO_CG2::advance_spins() +{ + int nlocal = atom->nlocal; + double **sp = atom->sp; + double **fm = atom->fm; + double tdampx, tdampy, tdampz; + double rot_mat[9]; // exponential of matrix made of search direction + double s_new[3]; + + // loop on all spins on proc. + + for (int i = 0; i < nlocal; i++) { + rodrigues_rotation(p_s + 3 * i, rot_mat); + + // rotate spins + + vm3(rot_mat, sp[i], s_new); + for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; + } +} + +/* ---------------------------------------------------------------------- + compute and return max_i||mag. torque_i||_2 +------------------------------------------------------------------------- */ + +double MinSpinOSO_CG2::max_torque() +{ + double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall; + int nlocal = atom->nlocal; + + // finding max fm on this proc. + + fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; + for (int i = 0; i < nlocal; i++) { + fmsq = 0.0; + for (int j = 0; j < 3; j++) + fmsq += g_cur[3 * i + j] * g_cur[3 * i + j]; + fmaxsqone = MAX(fmaxsqone,fmsq); + } + + // finding max fm on this replica + + fmaxsqloc = fmaxsqone; + MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); + + // finding max fm over all replicas, if necessary + // this communicator would be invalid for multiprocess replicas + + fmaxsqall = fmaxsqloc; + if (update->multireplica == 1) { + fmaxsqall = fmaxsqloc; + MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); + } + + return sqrt(fmaxsqall); +} + +/* ---------------------------------------------------------------------- + calculate 3x3 matrix exponential using Rodrigues' formula + (R. Murray, Z. Li, and S. Shankar Sastry, + A Mathematical Introduction to + Robotic Manipulation (1994), p. 28 and 30). + + upp_tr - vector x, y, z so that one calculate + U = exp(A) with A= [[0, x, y], + [-x, 0, z], + [-y, -z, 0]] +------------------------------------------------------------------------- */ + +void MinSpinOSO_CG2::rodrigues_rotation(const double *upp_tr, double *out) +{ + double theta,A,B,D,x,y,z; + double s1,s2,s3,a1,a2,a3; + + if (fabs(upp_tr[0]) < 1.0e-40 && + fabs(upp_tr[1]) < 1.0e-40 && + fabs(upp_tr[2]) < 1.0e-40){ + + // if upp_tr is zero, return unity matrix + for(int k = 0; k < 3; k++){ + for(int m = 0; m < 3; m++){ + if (m == k) out[3 * k + m] = 1.0; + else out[3 * k + m] = 0.0; + } + } + return; + } + + theta = sqrt(upp_tr[0] * upp_tr[0] + + upp_tr[1] * upp_tr[1] + + upp_tr[2] * upp_tr[2]); + + A = cos(theta); + B = sin(theta); + D = 1 - A; + x = upp_tr[0]/theta; + y = upp_tr[1]/theta; + z = upp_tr[2]/theta; + + // diagonal elements of U + + out[0] = A + z * z * D; + out[4] = A + y * y * D; + out[8] = A + x * x * D; + + // off diagonal of U + + s1 = -y * z *D; + s2 = x * z * D; + s3 = -x * y * D; + + a1 = x * B; + a2 = y * B; + a3 = z * B; + + out[1] = s1 + a1; + out[3] = s1 - a1; + out[2] = s2 + a2; + out[6] = s2 - a2; + out[5] = s3 + a3; + out[7] = s3 - a3; + +} + +/* ---------------------------------------------------------------------- + out = vector^T x m, + m -- 3x3 matrix , v -- 3-d vector +------------------------------------------------------------------------- */ + +void MinSpinOSO_CG2::vm3(const double *m, const double *v, double *out) +{ + for(int i = 0; i < 3; i++){ + out[i] *= 0.0; + for(int j = 0; j < 3; j++) + out[i] += *(m + 3 * j + i) * v[j]; + } +} + + +void MinSpinOSO_CG2::make_step(double c, double *energy_and_der) +{ + double p_scaled[3]; + int nlocal = atom->nlocal; + double rot_mat[9]; // exponential of matrix made of search direction + double s_new[3]; + double **sp = atom->sp; + double der_e_cur_tmp = 0.0;; + + for (int i = 0; i < nlocal; i++) { + + // scale the search direction + + for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j]; + + // calculate rotation matrix + + rodrigues_rotation(p_scaled, rot_mat); + + // rotate spins + + vm3(rot_mat, sp[i], s_new); + for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; + } + + ecurrent = energy_force(0); + calc_gradient(); + neval++; + der_e_cur = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + der_e_cur += g_cur[i] * p_s[i]; + } + MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world); + der_e_cur = der_e_cur_tmp; + if (update->multireplica == 1) { + MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } + + energy_and_der[0] = ecurrent; + energy_and_der[1] = der_e_cur; +} + +/* ---------------------------------------------------------------------- + Calculate step length which satisfies approximate Wolfe conditions + using the cubic interpolation +------------------------------------------------------------------------- */ + +int MinSpinOSO_CG2::calc_and_make_step(double a, double b, int index) +{ + double e_and_d[2] = {0.0,0.0}; + double alpha,c1,c2,c3; + double **sp = atom->sp; + int nlocal = atom->nlocal; + + make_step(b,e_and_d); + ecurrent = e_and_d[0]; + der_e_cur = e_and_d[1]; + index++; + + if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 10){ + MPI_Bcast(&b,1,MPI_DOUBLE,0,world); + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = b * p_s[i]; + } + return 1; + } + else{ + double r,f0,f1,df0,df1; + r = b - a; + f0 = eprevious; + f1 = ecurrent; + df0 = der_e_pr; + df1 = der_e_cur; + + c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r); + c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r); + c3 = df0; + + // f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4 + // has minimum at alpha below. We do not check boundaries. + + alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1); + MPI_Bcast(&alpha,1,MPI_DOUBLE,0,world); + + if (alpha < 0.0) alpha = r/2.0; + + std::cout << alpha << "\n"; + + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j]; + } + calc_and_make_step(0.0, alpha, index); + } + + return 0; +} + +/* ---------------------------------------------------------------------- + Approximate Wolfe conditions: + William W. Hager and Hongchao Zhang + SIAM J. optim., 16(1), 170-192. (23 pages) +------------------------------------------------------------------------- */ + +int MinSpinOSO_CG2::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){ + + double eps = 1.0e-6; + double delta = 0.1; + double sigma = 0.9; + + if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0)) + return 1; + else + return 0; +} + +double MinSpinOSO_CG2::maximum_rotation(double *p) +{ + double norm2,norm2_global,scaling,alpha; + int nlocal = atom->nlocal; + int ntotal = 0; + + norm2 = 0.0; + for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i]; + + MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world); + if (update->multireplica == 1) { + norm2 = norm2_global; + MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } + MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world); + if (update->multireplica == 1) { + nlocal = ntotal; + MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld); + } + + scaling = (maxepsrot * sqrt((double) ntotal / norm2_global)); + + if (scaling < 1.0) alpha = scaling; + else alpha = 1.0; + + return alpha; +} \ No newline at end of file diff --git a/src/SPIN/min_spin_oso_cg2.h b/src/SPIN/min_spin_oso_cg2.h new file mode 100644 index 0000000000..c96e82ca8e --- /dev/null +++ b/src/SPIN/min_spin_oso_cg2.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 MINIMIZE_CLASS + +MinimizeStyle(spin/oso_cg2, MinSpinOSO_CG2) + +#else + +#ifndef LMP_MIN_SPIN_OSO_CG2_H +#define LMP_MIN_SPIN_OSO_CG2_H + +#include "min.h" + +namespace LAMMPS_NS { + +class MinSpinOSO_CG2: public Min { + public: + MinSpinOSO_CG2(class LAMMPS *); + virtual ~MinSpinOSO_CG2(); + void init(); + void setup_style(); + int modify_param(int, char **); + void reset_vectors(); + int iterate(int); + private: + int ireplica,nreplica; // for neb + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + double *g_cur; // current gradient vector + double *g_old; // gradient vector at previous step + double *p_s; // search direction vector + double **sp_copy; // copy of the spins + int local_iter; // for neb + int nlocal_max; // max value of nlocal (for size of lists) + + void advance_spins(); + void calc_gradient(); + void calc_search_direction(); + double maximum_rotation(double *); + void vm3(const double *, const double *, double *); + void rodrigues_rotation(const double *, double *); + int calc_and_make_step(double, double, int); + int awc(double, double, double, double); + void make_step(double, double *); + double max_torque(); + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. + int use_line_search; // use line search or not. + double maxepsrot; + + bigint last_negative; +}; + +} + +#endif +#endif -- GitLab From a96e6f220a9dcf26221121a969ee690f06ae2212 Mon Sep 17 00:00:00 2001 From: casievers Date: Fri, 19 Jul 2019 13:36:57 -0700 Subject: [PATCH 084/487] updated fix_langevin and made example --- examples/gjf/argon.lmp | 886 ++++++++++++++++++++++++++++++++++ examples/gjf/ff-argon.lmp | 20 + examples/gjf/in.argon | 162 +++++++ examples/gjf/out.argon | 249 ++++++++++ examples/gjf/trajectory.0.dcd | Bin 0 -> 439092 bytes src/fix_langevin.cpp | 274 +++++++++-- src/fix_langevin.h | 7 +- 7 files changed, 1551 insertions(+), 47 deletions(-) create mode 100644 examples/gjf/argon.lmp create mode 100644 examples/gjf/ff-argon.lmp create mode 100644 examples/gjf/in.argon create mode 100644 examples/gjf/out.argon create mode 100644 examples/gjf/trajectory.0.dcd diff --git a/examples/gjf/argon.lmp b/examples/gjf/argon.lmp new file mode 100644 index 0000000000..00214b4c54 --- /dev/null +++ b/examples/gjf/argon.lmp @@ -0,0 +1,886 @@ +LAMMPS description + + 864 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + + + 0.0000000 32.146000 xlo xhi + 0.0000000 32.146000 ylo yhi + 0.0000000 32.146000 zlo zhi + + Atoms + + 1 1 1 0.0000000 0.0000000 2.6790000 2.6790000 + 2 2 1 0.0000000 0.0000000 2.6790000 8.0360000 + 3 3 1 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26.7880000 5.3580000 + 854 854 1 0.0000000 26.7880000 26.7880000 10.7150000 + 855 855 1 0.0000000 26.7880000 26.7880000 16.0730000 + 856 856 1 0.0000000 26.7880000 26.7880000 21.4310000 + 857 857 1 0.0000000 26.7880000 26.7880000 26.7880000 + 858 858 1 0.0000000 26.7880000 26.7880000 32.1460000 + 859 859 1 0.0000000 26.7880000 32.1460000 5.3580000 + 860 860 1 0.0000000 26.7880000 32.1460000 10.7150000 + 861 861 1 0.0000000 26.7880000 32.1460000 16.0730000 + 862 862 1 0.0000000 26.7880000 32.1460000 21.4310000 + 863 863 1 0.0000000 26.7880000 32.1460000 26.7880000 + 864 864 1 0.0000000 26.7880000 32.1460000 32.1460000 + diff --git a/examples/gjf/ff-argon.lmp b/examples/gjf/ff-argon.lmp new file mode 100644 index 0000000000..b6f7bc931a --- /dev/null +++ b/examples/gjf/ff-argon.lmp @@ -0,0 +1,20 @@ +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + diff --git a/examples/gjf/in.argon b/examples/gjf/in.argon new file mode 100644 index 0000000000..271882c665 --- /dev/null +++ b/examples/gjf/in.argon @@ -0,0 +1,162 @@ +###############################mm +# Atom style - charge/vdw/bonded# +################################# +atom_style full + +############################################## +#Units Metal : eV - ps - angstrom - bar# +# Real : kcal/mol - fs - angstrom - atm# +############################################## +units metal + +############ +#Run number# +############ +variable run_no equal 0 # is it a restart? +variable res_no equal ${run_no}-1 # restart file number + +####################################### +#Random Seeds and Domain Decomposition# +####################################### +variable iseed0 equal 2357 +variable iseed1 equal 26488 +variable iseed2 equal 10669 +processors * * * + +########### +#Data File# +########### +variable inpfile string argon.lmp +variable resfile string final_restart.${res_no} +variable ff_file string ff-argon.lmp + +########## +#Run Type# +########## +variable minimise equal 0 #Energy Minimization +variable md equal 1 #Plain MD + +############################### +#Molecular Dynamics Parameters# +############################### +variable run_no equal 0 # is it a restart? + +variable ens equal 9 # ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres, 7=stoch, 8=gjf) +variable ts equal 0.120 # simulation timestep (time units) +variable nequil equal 0 # number of equilibration steps +variable nsteps equal 200000 # number of MD steps +#variable nsteps equal 20 # number of MD steps + +variable temp_s equal 10 # starting temperature +variable temp_f equal 10 # final simulation temperature +variable trel equal 1 # thermostat relaxation time +variable tscale equal 1 # thermostat relaxation freq - vel rescaling only +variable deltat equal 1 # maximum temperature change - vel rescaling only + +variable npttype string iso # type of NPT (iso, aniso, tri, z...) +variable pres equal 1.01325 # pressure (NPT runs only) +variable prel equal 1.0 # barostat relaxation time + +neighbor 1 bin + +################### +#Output Parameters# +################### +variable ntraj equal 1000 # trajectory output frequency - all system +variable ntraj_s equal -100 # trajectory output frequency - solute only +variable nthermo equal 200 # thermodynamic data output frequency + +################################ +#Energy Minimization Parameters# +################################ +variable mtraj equal 1 # trajectory output frequency - all system +variable etol equal 1e-5 # % change in energy +variable ftol equal 1e-5 # max force threshold (force units) +variable maxiter equal 10000 # max # of iterations + +######################## +#3D Periodic Simulation# +######################## +boundary p p p + +############################# +#Reading the input structure# +############################# +if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}" + +############# +#Force Field# +############# +include ${ff_file} + +###################### +#Thermodynamic Output# +###################### +variable str_basic string 'step time pe temp press' + +#MD ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres) +variable str_ens string ' ' +if "${ens} == 0" then "variable str_ens string 'etotal'" +if "${ens} == 2" then "variable str_ens string 'vol pxx pyy pzz cella cellb cellc cellakpha cellbeta cellgamma'" + +#Variable for a gulp friend output +if "${ens} >= 0" then "thermo_style custom time temp pe etotal press vol cpu" & + "thermo ${nthermo}" & + "thermo_modify flush yes" + +##################### +#Energy Minimization# +##################### +if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise" + print "Doing CG minimisation" + dump mdcd all dcd ${mtraj} min.dcd + dump_modify mdcd unwrap yes + min_style cg + min_modify line quadratic + minimize ${etol} ${ftol} ${maxiter} ${maxiter} + reset_timestep 0 + undump mdcd +label end_minimise + +################ +#Timestep in ps# +################ +timestep ${ts} + +############## +#Restart file# +############## +restart 100000 restart.1 restart.2 + +################### +#Trajectory output# +################### +#dump xyz all atom 1000 silicon.lammpstrj + +if "${ntraj} > 0" then & + "dump 1 all dcd ${ntraj} trajectory.${run_no}.dcd" & + "dump_modify 1 unwrap yes" + +fix mom all momentum 1 linear 1 1 1 + +############################################################### +#Ensembles (0=nve,1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres)# +############################################################### +if "${md} > 0" then 'print "Setting up the ensembles"' & + 'if "${run_no} == 0" then "velocity all create ${temp_s} ${iseed0} mom yes dist gaussian"' & + 'if "${ens} == 0" then "fix nve all nve"' & + 'if "${ens} == 1" then "fix nvt all nvt temp ${temp_s} ${temp_f} ${trel} tchain 5"' & + 'if "${ens} == 2" then "fix npt all npt temp ${temp_s} ${temp_f} ${trel} ${npttype} ${pres} ${pres} ${prel} tchain 5 pchain 5 mtk yes"' & + 'if "${ens} == 3" then "fix nve all nve" "fix ber all temp/berendsen ${temp_s} ${temp_f} ${trel}"' & + 'if "${ens} == 4" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} tally yes zero yes"' & + 'if "${ens} == 5" then "fix nve all nve" "fix stoch all temp/csvr ${temp_s} ${temp_f} ${trel} ${iseed1}"' & + 'if "${ens} == 6" then "fix nve all nve" "fix stoch all temp/csld ${temp_s} ${temp_f} ${trel} ${iseed1}"' & + 'if "${ens} == 7" then "fix nve all nve" "fix vres all temp/rescale ${tscale} ${temp_s} ${temp_f} ${tmin} ${tmax}"' & + 'if "${ens} == 8" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes"' & + 'if "${ens} == 9" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes halfstep yes"' + +if "${md} > 0" then "print 'Doing Molecular dynamics'" & + "run ${nsteps}" & + "write_restart final_restart.${run_no}" + + diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon new file mode 100644 index 0000000000..8dda569157 --- /dev/null +++ b/examples/gjf/out.argon @@ -0,0 +1,249 @@ +LAMMPS (1 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Reading data file ... + orthogonal box = (0 0 0) to (32.146 32.146 32.146) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 864 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +Setting up the ensembles +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +Doing Molecular dynamics +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.94072 + ghost atom cutoff = 6.94072 + binsize = 3.47036, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.12 +Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes +Time Temp PotEng TotEng Press Volume CPU + 0 10 -56.207655 -55.09214 33.340921 33218.561 0 + 24 10.156356 -55.092888 -53.959932 339.40964 33218.561 0.082175482 + 48 9.6121006 -55.07262 -54.000376 344.56765 33218.561 0.19529325 + 72 9.8187467 -55.16687 -54.071574 318.85979 33218.561 0.29643488 + 96 9.5421385 -55.151229 -54.086789 322.8842 33218.561 0.38801357 + 120 10.295035 -55.12919 -53.980763 332.00171 33218.561 0.47607262 + 144 10.331608 -55.09907 -53.946563 339.28896 33218.561 0.57389224 + 168 10.154698 -55.058246 -53.925475 349.03253 33218.561 0.65481471 + 192 9.858198 -55.127583 -54.027886 330.09298 33218.561 0.74437734 + 216 9.6658918 -55.10812 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z$Miod94Gw0?3n-kzoRtsVuw$T>WKw(yS2>DoyyD2d`Jdw_-Q^DY=hYn-?yGa0 zExgjPy7-Et;OT#ko9{1lh+U!K_==^*QFPJ@$Aa6J9eaNNbCi5M&q1(F&Cz&!wPX0T z6^<__UU5A4;=g13t@#cTXVn~+y{>btmR{*->~h7Cch^5h`+v(E?4PJP+AOVc+;?N8 zBYXc9$0R8Rr|64|9fGXY9mV~t9N%QFbnG~K*>Tppe~x?BE_UD)Q+MQES?B05P8Io?%U>hM!a-I4K8tz-3qm5y%>uQ=X%_TLe-rwjn1>SJ&K literal 0 HcmV?d00001 diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index d829982274..5058d5c650 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -98,6 +98,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : oflag = 0; tallyflag = 0; zeroflag = 0; + hsflag = 0; int iarg = 7; while (iarg < narg) { @@ -138,6 +139,14 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg+1],"yes") == 0) zeroflag = 1; else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; + } else if (strcmp(arg[iarg],"halfstep") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); + if (gjfflag == 0) error->all(FLERR,"GJF must be set"); + if (tallyflag == 0) error->warning(FLERR,"Careful, tally is untested"); + if (strcmp(arg[iarg+1],"no") == 0) hsflag = 0; + else if (strcmp(arg[iarg+1],"yes") == 0) hsflag = 1; + else error->all(FLERR,"Illegal fix langevin command"); + iarg += 2; } else error->all(FLERR,"Illegal fix langevin command"); } @@ -155,6 +164,8 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : flangevin = NULL; flangevin_allocated = 0; franprev = NULL; + wildcard = NULL; + lv = NULL; tforce = NULL; maxatom1 = maxatom2 = 0; @@ -163,6 +174,12 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { + int mem = 6*atom->nmax*sizeof(double); + if (hsflag) mem += 3*atom->nmax*sizeof(double); + + comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); + comm->maxexchange_fix += MAX(1000, mem); + nvalues = 3; grow_arrays(atom->nmax); atom->add_callback(0); @@ -174,6 +191,14 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : franprev[i][0] = 0.0; franprev[i][1] = 0.0; franprev[i][2] = 0.0; + wildcard[i][0] = 0.0; + wildcard[i][1] = 0.0; + wildcard[i][2] = 0.0; + if (hsflag) { + lv[i][0] = 0.0; + lv[i][1] = 0.0; + lv[i][2] = 0.0; + } } } @@ -196,6 +221,8 @@ FixLangevin::~FixLangevin() if (gjfflag) { memory->destroy(franprev); + memory->destroy(wildcard); + if (hsflag) memory->destroy(lv); atom->delete_callback(id,0); } } @@ -205,6 +232,8 @@ FixLangevin::~FixLangevin() int FixLangevin::setmask() { int mask = 0; + //if (gjfflag) mask |= INITIAL_INTEGRATE; + if (gjfflag) mask |= POST_INTEGRATE; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; mask |= END_OF_STEP; @@ -260,13 +289,11 @@ void FixLangevin::init() error->one(FLERR,"Fix langevin angmom requires extended particles"); } - // set force prefactors - if (!atom->rmass) { for (int i = 1; i <= atom->ntypes; i++) { gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v; gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v; gfactor1[i] *= 1.0/ratio[i]; gfactor2[i] *= 1.0/sqrt(ratio[i]); @@ -279,7 +306,7 @@ void FixLangevin::init() if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; - if (gjfflag) gjffac = 1.0/(1.0+update->dt/2.0/t_period); + if (gjfflag) gjffac = 1.0/sqrt(1.0+update->dt/2.0/t_period); } @@ -294,6 +321,94 @@ void FixLangevin::setup(int vflag) post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } + if (gjfflag && hsflag) { + + double dt = update->dt; + + // update v of atoms in group + + double **v = atom->v; + double *rmass = atom->rmass; + int *type = atom->type; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double boltz = force->boltz; + double mvv2e = force->mvv2e; + double ftm2v = force->ftm2v; + + double gamma2; + + for (int i = 0; i < nlocal; i++) { + if (rmass) { + gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; + gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; + } else { + gamma2 = gfactor2[type[i]] * tsqrt; + } + + franprev[i][0] = gamma2*random->gaussian(); + franprev[i][1] = gamma2*random->gaussian(); + franprev[i][2] = gamma2*random->gaussian(); + wildcard[i][0] = v[i][0]; + wildcard[i][1] = v[i][1]; + wildcard[i][2] = v[i][2]; + } + } +} + +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +void FixLangevin::post_integrate() +{ + double dtfm; + double dt = update->dt; + double dtf = 0.5 * dt * force->ftm2v; + + // update v of atoms in group + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + 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; + + if (rmass) { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / rmass[i]; + x[i][0] += -dt * v[i][0]; + x[i][1] += -dt * v[i][1]; + x[i][2] += -dt * v[i][2]; + v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); + v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); + v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); + x[i][0] += gjffac * dt * v[i][0]; + x[i][1] += gjffac * dt * v[i][1]; + x[i][2] += gjffac * dt * v[i][2]; + } + + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / mass[type[i]]; + x[i][0] += -dt * v[i][0]; + x[i][1] += -dt * v[i][1]; + x[i][2] += -dt * v[i][2]; + v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); + v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); + v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); + x[i][0] += gjffac * dt * v[i][0]; + x[i][1] += gjffac * dt * v[i][1]; + x[i][2] += gjffac * dt * v[i][2]; + } + } } /* ---------------------------------------------------------------------- */ @@ -490,9 +605,8 @@ void FixLangevin::post_force_untemplated // sum random force over all atoms in group // subtract sum/count from each atom in group - double fdrag[3],fran[3],fsum[3],fsumall[3]; + double fdrag[3],fran[3],fsum[3],fsumall[3], rantemp[3]; bigint count; - double fswap; double boltz = force->boltz; double dt = update->dt; @@ -526,7 +640,7 @@ void FixLangevin::post_force_untemplated if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; + gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; gamma1 *= 1.0/ratio[type[i]]; gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; } else { @@ -534,9 +648,9 @@ void FixLangevin::post_force_untemplated gamma2 = gfactor2[type[i]] * tsqrt; } - fran[0] = gamma2*(random->uniform()-0.5); - fran[1] = gamma2*(random->uniform()-0.5); - fran[2] = gamma2*(random->uniform()-0.5); + fran[0] = gamma2*random->gaussian(); + fran[1] = gamma2*random->gaussian(); + fran[2] = gamma2*random->gaussian(); if (Tp_BIAS) { temperature->remove_bias(i,v[i]); @@ -554,25 +668,20 @@ void FixLangevin::post_force_untemplated } if (Tp_GJF) { - fswap = 0.5*(fran[0]+franprev[i][0]); - franprev[i][0] = fran[0]; - fran[0] = fswap; - fswap = 0.5*(fran[1]+franprev[i][1]); - franprev[i][1] = fran[1]; - fran[1] = fswap; - fswap = 0.5*(fran[2]+franprev[i][2]); - franprev[i][2] = fran[2]; - fran[2] = fswap; - - fdrag[0] *= gjffac; - fdrag[1] *= gjffac; - fdrag[2] *= gjffac; - fran[0] *= gjffac; - fran[1] *= gjffac; - fran[2] *= gjffac; - f[i][0] *= gjffac; - f[i][1] *= gjffac; - f[i][2] *= gjffac; + wildcard[i][0] = f[i][0]; + wildcard[i][1] = f[i][1]; + wildcard[i][2] = f[i][2]; + + rantemp[0] = fran[0]; + rantemp[1] = fran[1]; + rantemp[2] = fran[2]; + fran[0] = franprev[i][0]; + fran[1] = franprev[i][1]; + fran[2] = franprev[i][2]; + + fdrag[0] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; + fdrag[1] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; + fdrag[2] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; } f[i][0] += fdrag[0] + fran[0]; @@ -580,6 +689,11 @@ void FixLangevin::post_force_untemplated f[i][2] += fdrag[2] + fran[2]; if (Tp_TALLY) { + if (Tp_GJF){ + fdrag[0] = gamma1*gjffac*v[i][0]; + fdrag[1] = gamma1*gjffac*v[i][1]; + fdrag[2] = gamma1*gjffac*v[i][2]; + } flangevin[i][0] = fdrag[0] + fran[0]; flangevin[i][1] = fdrag[1] + fran[1]; flangevin[i][2] = fdrag[2] + fran[2]; @@ -590,6 +704,19 @@ void FixLangevin::post_force_untemplated fsum[1] += fran[1]; fsum[2] += fran[2]; } + + if (Tp_GJF) + { + franprev[i][0] = rantemp[0]; + franprev[i][1] = rantemp[1]; + franprev[i][2] = rantemp[2]; + + if (hsflag){ + lv[i][0] = v[i][0]; + lv[i][1] = v[i][1]; + lv[i][2] = v[i][2]; + } + } } } @@ -649,9 +776,9 @@ void FixLangevin::compute_target() input->variable->compute_atom(tvar,igroup,tforce,1,0); for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - if (tforce[i] < 0.0) - error->one(FLERR, - "Fix langevin variable returned negative temperature"); + if (tforce[i] < 0.0) + error->one(FLERR, + "Fix langevin variable returned negative temperature"); } modify->addstep_compute(update->ntimestep + 1); } @@ -764,20 +891,41 @@ void FixLangevin::angmom_thermostat() void FixLangevin::end_of_step() { - if (!tallyflag) return; + if (!tallyflag && !gjfflag) return; double **v = atom->v; + double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; energy_onestep = 0.0; - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + - flangevin[i][2]*v[i][2]; - - energy += energy_onestep*update->dt; + if (mask[i] & groupbit) { + if (gjfflag){ + f[i][0] = wildcard[i][0]; + f[i][1] = wildcard[i][1]; + f[i][2] = wildcard[i][2]; + wildcard[i][0] = v[i][0]; + wildcard[i][1] = v[i][1]; + wildcard[i][2] = v[i][2]; + if (hsflag){ + v[i][0] = lv[i][0]; + v[i][1] = lv[i][1]; + v[i][2] = lv[i][2]; + } + } + if (tallyflag && hsflag){ + energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] + + flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]); + } + else if (tallyflag){ + energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + + flangevin[i][2] * v[i][2]; + } + } + if (tallyflag) { + energy += energy_onestep * update->dt; + } } /* ---------------------------------------------------------------------- */ @@ -877,7 +1025,8 @@ void *FixLangevin::extract(const char *str, int &dim) double FixLangevin::memory_usage() { double bytes = 0.0; - if (gjfflag) bytes += atom->nmax*3 * sizeof(double); + if (gjfflag) bytes += atom->nmax*3*2 * sizeof(double); + if (gjfflag) if (hsflag) bytes += atom->nmax*3 * sizeof(double); if (tallyflag) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; @@ -890,6 +1039,8 @@ double FixLangevin::memory_usage() void FixLangevin::grow_arrays(int nmax) { memory->grow(franprev,nmax,3,"fix_langevin:franprev"); + memory->grow(wildcard,nmax,3,"fix_langevin:wildcard"); + if (hsflag) memory->grow(lv,nmax,3,"fix_langevin:lv"); } /* ---------------------------------------------------------------------- @@ -898,8 +1049,17 @@ void FixLangevin::grow_arrays(int nmax) void FixLangevin::copy_arrays(int i, int j, int /*delflag*/) { - for (int m = 0; m < nvalues; m++) - franprev[j][m] = franprev[i][m]; + franprev[j][0] = franprev[i][0]; + franprev[j][1] = franprev[i][1]; + franprev[j][2] = franprev[i][2]; + wildcard[j][0] = wildcard[i][0]; + wildcard[j][1] = wildcard[i][1]; + wildcard[j][2] = wildcard[i][2]; + if (hsflag) { + lv[j][0] = lv[i][0]; + lv[j][1] = lv[i][1]; + lv[j][2] = lv[i][2]; + } } /* ---------------------------------------------------------------------- @@ -908,8 +1068,19 @@ void FixLangevin::copy_arrays(int i, int j, int /*delflag*/) int FixLangevin::pack_exchange(int i, double *buf) { - for (int m = 0; m < nvalues; m++) buf[m] = franprev[i][m]; - return nvalues; + int n = 0; + buf[n++] = franprev[i][0]; + buf[n++] = franprev[i][1]; + buf[n++] = franprev[i][2]; + buf[n++] = wildcard[i][0]; + buf[n++] = wildcard[i][1]; + buf[n++] = wildcard[i][2]; + if (hsflag){ + buf[n++] = lv[i][0]; + buf[n++] = lv[i][1]; + buf[n++] = lv[i][2]; + } + return n; } /* ---------------------------------------------------------------------- @@ -918,6 +1089,17 @@ int FixLangevin::pack_exchange(int i, double *buf) int FixLangevin::unpack_exchange(int nlocal, double *buf) { - for (int m = 0; m < nvalues; m++) franprev[nlocal][m] = buf[m]; - return nvalues; + int n = 0; + franprev[nlocal][0] = buf[n++]; + franprev[nlocal][1] = buf[n++]; + franprev[nlocal][2] = buf[n++]; + wildcard[nlocal][0] = buf[n++]; + wildcard[nlocal][1] = buf[n++]; + wildcard[nlocal][2] = buf[n++]; + if (hsflag){ + lv[nlocal][0] = buf[n++]; + lv[nlocal][1] = buf[n++]; + lv[nlocal][2] = buf[n++]; + } + return n; } diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 2883ac9ea2..70fb254f4e 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -31,6 +31,8 @@ class FixLangevin : public Fix { int setmask(); void init(); void setup(int); + //virtual void initial_integrate(int); + virtual void post_integrate(); virtual void post_force(int); void post_force_respa(int, int, int); virtual void end_of_step(); @@ -46,7 +48,7 @@ class FixLangevin : public Fix { int unpack_exchange(int, double *); protected: - int gjfflag,oflag,tallyflag,zeroflag,tbiasflag; + int gjfflag,oflag,tallyflag,zeroflag,tbiasflag,hsflag; int flangevin_allocated; double ascale; double t_start,t_stop,t_period,t_target; @@ -63,6 +65,9 @@ class FixLangevin : public Fix { double **flangevin; double *tforce; double **franprev; + double **lv; //lucas velocity or half-step velocity + double **wildcard; + int nvalues; char *id_temp; -- GitLab From eb447db7c55efc18cd3e6c398fbf31e5f7f56d1b Mon Sep 17 00:00:00 2001 From: casievers Date: Fri, 19 Jul 2019 13:51:36 -0700 Subject: [PATCH 085/487] added lammps python example --- examples/python/gjf_python/argon.lmp | 886 +++++++++++++++++++++ examples/python/gjf_python/ff-argon.lmp | 20 + examples/python/gjf_python/gjf.py | 180 +++++ examples/python/gjf_python/lammps_tools.py | 78 ++ 4 files changed, 1164 insertions(+) create mode 100644 examples/python/gjf_python/argon.lmp create mode 100644 examples/python/gjf_python/ff-argon.lmp create mode 100644 examples/python/gjf_python/gjf.py create mode 100644 examples/python/gjf_python/lammps_tools.py diff --git a/examples/python/gjf_python/argon.lmp b/examples/python/gjf_python/argon.lmp new file mode 100644 index 0000000000..00214b4c54 --- /dev/null +++ b/examples/python/gjf_python/argon.lmp @@ -0,0 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diff --git a/examples/python/gjf_python/ff-argon.lmp b/examples/python/gjf_python/ff-argon.lmp new file mode 100644 index 0000000000..b6f7bc931a --- /dev/null +++ b/examples/python/gjf_python/ff-argon.lmp @@ -0,0 +1,20 @@ +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + diff --git a/examples/python/gjf_python/gjf.py b/examples/python/gjf_python/gjf.py new file mode 100644 index 0000000000..37fc28bb79 --- /dev/null +++ b/examples/python/gjf_python/gjf.py @@ -0,0 +1,180 @@ +"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019""" + +from mpi4py import MPI +from lammps import lammps +import lammps_tools as lt +import numpy as np + +comm = MPI.COMM_WORLD +rank = comm.Get_rank() + +""" LAMMPS VARIABLES """ + +# new file or restart +run_no = 0 + +# data files +infile = "argon.lmp" +restart_file = "final_restart.{}".format(run_no) +ff_file = "ff-argon.lmp" +outfile = "output.dat" + +# write final_restart +write_final_restart = False + +# random numbers +seed0 = 2357 +seed1 = 26588 +seed2 = 10669 + +# MD Parameters +# number of steps +nsteps = 50000 +# timestep +# dt = 0.001 +# starting simulation temp +temp_start = 10 +# final simulation temp +temp_final = 10 +# relaxation time +trel = 1 +# trajectory frequency +ntraj = 0 + +# Ensemble 0 = GJF u, 1 = GJF v, 2 = Nose-Hoover, 3 = Langevin, 4 = BDP (Currently all NVT) +ensemble = 0 + +# Output Parameters +nthermo = 200 +nout = int(nsteps / nthermo) # Important + +# output to screen and log file? +lammps_output = False +# Lammps Thermo +thermo = False + +python_output = True + +# Write output to file? +write_output = False + +if write_output is True: + data = open("{}".format(outfile), "w") + +if python_output is True: + if rank == 0: + print("dt, temp, ke, fke, pe, fpe") + +for j in range(20): + + # timestep + dt = 0.005*(j+1) + + if lammps_output is True: + lmp = lammps() + else: + lmp = lammps(cmdargs=["-screen", "none", "-log", "none"]) + + lmp.command("atom_style full") + lmp.command("units metal") + lmp.command("processors * * *") + lmp.command("neighbor 1 bin") + lmp.command("boundary p p p") + + if run_no is 0: + lmp.command("read_data {}".format(infile)) + else: + lmp.command("read_restart final_restart".format(run_no-1)) + + if thermo is True: + lmp.command("thermo_style custom time temp pe ke press vol cpu") + lmp.command("thermo {}".format(nthermo)) + lmp.command("thermo_modify flush yes") + + lmp.file("{}".format(ff_file)) + lmp.command("timestep {}".format(dt)) + + # get_per_atom_compute example with dim of two and within a group + # lmp.command("region rand block 5 20 5 20 5 20") + # lmp.command("group rand region rand") + # lmp.command("compute x rand property/atom x y") + # test = get_per_atom_compute(comm, lmp, "x", 2, group="rand") + + lmp.command("compute ke all ke/atom") + + lmp.command("compute pe all pe") + + if ntraj != 0: + lmp.command("dump 1 all dcd {} trajectory.dcd".format(ntraj)) + lmp.command("dump_modify 1 unwrap yes") + + if run_no == 0: + lmp.command("velocity all create {} {} mom yes dist gaussian".format(temp_start, seed0)) + lmp.command("fix nve all nve") + + if ensemble == 0: + # gjf u + lmp.command("fix lang all langevin {} {} {} {} gjf yes halfstep yes".format( + temp_start, temp_final, trel, seed1)) + elif ensemble == 1: + # gjf v + lmp.command("fix lang all langevin {} {} {} {} gjf yes".format( + temp_start, temp_final, trel, seed1)) + elif ensemble == 2: + # NH + lmp.command("fix nvt all nvt temp {} {} {}".format( + temp_start, temp_final, trel)) + elif ensemble == 3: + # lang + lmp.command("fix lang all langevin {} {} {} {} tally yes zero yes".format( + temp_start, temp_final, trel, seed1)) + elif ensemble == 4: + # BDP + lmp.command("fix stoch all temp/csvr {} {} {} {}".format( + temp_start, temp_final, trel, seed1)) + + natoms = lmp.extract_global("natoms", 0) + nlocal = lmp.extract_global("nlocal", 0) + ke_sum = lt.get_per_atom_compute(comm, lmp, "ke") + ke_2 = ke_sum**2 + pe_sum = 0 + pe_2 = 0 + temp_sum = 0 + + for i in range(nout): + nlocal = lmp.extract_global("nlocal", 0) + lmp.command("run {} pre no post no".format(nthermo)) + temp = lmp.extract_compute("thermo_temp", 0, 0) + ke = lt.get_per_atom_compute(comm, lmp, "ke") + pe = lmp.extract_compute("pe", 0, 0) + ke_sum += ke + ke_2 += ke**2 + pe_sum += pe + pe_2 += pe**2 + temp_sum += temp + + if python_output is True: + if rank == 0: + print("Time: {:.6f}, Temp: {:.6f}, KE: {:.6f}, PE: {:.6f}".format( + i*nthermo*dt, temp, ke.sum(), pe)) + + if write_final_restart is True: + lmp.command("write_restart {}".format(restart_file)) + + if rank == 0: + ke = ke_sum.sum() / (nout + 1) + fke = (np.sqrt((ke_2 - ke_sum ** 2 / (nout + 1)) / (nout + 1))).sum() + pe = pe_sum / nout + fpe = np.sqrt((pe_2 - pe_sum ** 2 / nout) / nout) + temp = temp_sum / nout + + if python_output is True: + print(dt, temp, ke, fke, pe, fpe) + + if write_output is True: + data.write("{:.6f} {:.6f} {:.6f} {:.6f} {:.6f} {:.6f}\n".format( + dt, temp, ke, fke, pe, fpe)) + data.flush() + +if write_output is True: + data.close() diff --git a/examples/python/gjf_python/lammps_tools.py b/examples/python/gjf_python/lammps_tools.py new file mode 100644 index 0000000000..f9f25eaa28 --- /dev/null +++ b/examples/python/gjf_python/lammps_tools.py @@ -0,0 +1,78 @@ +"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019""" + +from mpi4py import MPI +import numpy as np +import ctypes as ctypes + +""" USEFULL LAMMPS FUNCTION """ + + +def get_nlocal(lmp): + + nlocal = lmp.extract_global("nlocal", 0) + + return nlocal + + +def get_aid(lmp, group=None): + + if group is None: + c_aid = lmp.extract_atom("id", 0) + ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_int32 * get_nlocal(lmp))) + aid = np.frombuffer(ptr.contents, dtype=np.int32) + else: + try: + c_aid = lmp.extract_variable("aid", group, 1) + ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_double * get_nlocal(lmp))) + aid = np.frombuffer(ptr.contents, dtype=np.double) + except ValueError: + lmp.command("variable aid atom id") + aid = get_aid(lmp, group) + + return aid + + +def get_per_atom_compute(comm, lmp, name, dim=1, dtype="double", group=None): + laid = get_aid(lmp, group) + nlocal = get_nlocal(lmp) + ngroup = comm.allgather(laid) + type = dim + if dim > 1: + type = 2 + for array in ngroup: + try: + aid = np.concatenate((aid, array)) + except UnboundLocalError: + aid = array + if dtype == "double": + mem_type = ctypes.c_double + elif dtype == "integer": + mem_type = ctypes.c_int + elif dtype == "bigint": + mem_type = ctypes.c_int32 + else: + print("{} not implemented".format(dtype)) + return + + tmp = lmp.extract_compute(name, 1, type) + if type == 1: + ptr = ctypes.cast(tmp, ctypes.POINTER(mem_type * nlocal)) + else: + ptr = ctypes.cast(tmp[0], ctypes.POINTER(mem_type * nlocal * dim)) + lcompute = comm.allgather(np.frombuffer(ptr.contents).reshape((-1, dim))) + for array in lcompute: + try: + compute = np.concatenate((compute, array)) + except UnboundLocalError: + compute = array + + aid = np.expand_dims(aid, axis=1) + + compute = np.concatenate((aid, compute), axis=-1) + compute = compute[compute[..., 0] != 0] + compute = compute[compute[..., 0].argsort()][..., 1:] + + if dim == 1: + compute = np.squeeze(compute, axis=-1) + + return compute \ No newline at end of file -- GitLab From e517a16bdae1b1b3b1064b39f9a663d5900faff6 Mon Sep 17 00:00:00 2001 From: casievers Date: Fri, 19 Jul 2019 17:21:01 -0700 Subject: [PATCH 086/487] updated gjf in fix_langevin --- src/fix_langevin.cpp | 39 +++++++++++---------------------------- src/fix_langevin.h | 2 +- 2 files changed, 12 insertions(+), 29 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 5058d5c650..840861ef91 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -174,11 +174,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { - int mem = 6*atom->nmax*sizeof(double); - if (hsflag) mem += 3*atom->nmax*sizeof(double); - - comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); - comm->maxexchange_fix += MAX(1000, mem); + //int mem = 6*atom->nmax*sizeof(double); + //if (hsflag) mem += 3*atom->nmax*sizeof(double); +// + //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); + //comm->maxexchange_fix += MAX(1000, mem); nvalues = 3; grow_arrays(atom->nmax); @@ -232,7 +232,6 @@ FixLangevin::~FixLangevin() int FixLangevin::setmask() { int mask = 0; - //if (gjfflag) mask |= INITIAL_INTEGRATE; if (gjfflag) mask |= POST_INTEGRATE; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; @@ -321,35 +320,19 @@ void FixLangevin::setup(int vflag) post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } - if (gjfflag && hsflag) { + if (gjfflag) { - double dt = update->dt; // update v of atoms in group - - double **v = atom->v; - double *rmass = atom->rmass; - int *type = atom->type; + double ** v = atom->v; + double **f = atom->f; int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; - double boltz = force->boltz; - double mvv2e = force->mvv2e; - double ftm2v = force->ftm2v; - - double gamma2; - for (int i = 0; i < nlocal; i++) { - if (rmass) { - gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; - gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; - } else { - gamma2 = gfactor2[type[i]] * tsqrt; - } - - franprev[i][0] = gamma2*random->gaussian(); - franprev[i][1] = gamma2*random->gaussian(); - franprev[i][2] = gamma2*random->gaussian(); + f[i][0] = wildcard[i][0]; + f[i][1] = wildcard[i][1]; + f[i][2] = wildcard[i][2]; wildcard[i][0] = v[i][0]; wildcard[i][1] = v[i][1]; wildcard[i][2] = v[i][2]; diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 70fb254f4e..91ed210e54 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -65,7 +65,7 @@ class FixLangevin : public Fix { double **flangevin; double *tforce; double **franprev; - double **lv; //lucas velocity or half-step velocity + double **lv; //2GJ velocity or half-step velocity double **wildcard; int nvalues; -- GitLab From 473e64c6b6d2c2ac86db5672075febd12af4385c Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 22 Jul 2019 13:49:41 +0000 Subject: [PATCH 087/487] actual gradient of energy, not scaled by hbar. convergence criterion is in eV --- src/SPIN/min_spin_oso_lbfgs.cpp | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index 8d05ea63d8..d7e7302e4f 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -313,16 +313,14 @@ void MinSpinOSO_LBFGS::calc_gradient() int nlocal = atom->nlocal; double **sp = atom->sp; double **fm = atom->fm; + double hbar = force->hplanck/MY_2PI; // loop on all spins on proc. for (int i = 0; i < nlocal; i++) { - - // calculate gradients - - g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); - g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); - g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); + g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]) * hbar; + g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]) * hbar; + g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]) * hbar; } } -- GitLab From e4001b01791e9ac1caa54d0c5962886f566afa18 Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 22 Jul 2019 14:38:02 +0000 Subject: [PATCH 088/487] change convergence criterion --- src/SPIN/min_spin_oso_cg.cpp | 49 +++++++++++++++++++----------------- src/SPIN/min_spin_oso_cg.h | 10 ++++---- 2 files changed, 31 insertions(+), 28 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index d8535b19c4..fe52ddebe1 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -66,6 +66,8 @@ MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : { if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg); nlocal_max = 0; + alpha_damp = 1.0; + discrete_factor = 10.0; } /* ---------------------------------------------------------------------- */ @@ -81,11 +83,9 @@ MinSpinOSO_CG::~MinSpinOSO_CG() void MinSpinOSO_CG::init() { - alpha_damp = 1.0; - discrete_factor = 10.0; + local_iter = 0; Min::init(); - dts = dt = update->dt; last_negative = update->ntimestep; @@ -216,7 +216,7 @@ int MinSpinOSO_CG::iterate(int maxiter) // sync across replicas if running multi-replica minimization if (update->ftol > 0.0) { - fmdotfm = fmnorm_sqr(); + fmdotfm = max_torque(); if (update->multireplica == 0) { if (fmdotfm < update->ftol*update->ftol) return FTOL; } else { @@ -393,38 +393,41 @@ void MinSpinOSO_CG::advance_spins() } /* ---------------------------------------------------------------------- - compute and return ||mag. torque||_2^2 + compute and return max_i||mag. torque_i||_2 ------------------------------------------------------------------------- */ -double MinSpinOSO_CG::fmnorm_sqr() +double MinSpinOSO_CG::max_torque() { + double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall; int nlocal = atom->nlocal; - double tx,ty,tz; - double **sp = atom->sp; - double **fm = atom->fm; + double hbar = force->hplanck/MY_2PI; - // calc. magnetic torques + // finding max fm on this proc. - double local_norm2_sqr = 0.0; + fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; for (int i = 0; i < nlocal; i++) { - tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); - ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); - tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); - - local_norm2_sqr += tx*tx + ty*ty + tz*tz; + fmsq = 0.0; + for (int j = 0; j < 3; j++) + fmsq += g_cur[3 * i + j] * g_cur[3 * i + j]; + fmaxsqone = MAX(fmaxsqone,fmsq); } - // no extra atom calc. for spins + // finding max fm on this replica - if (nextra_atom) - error->all(FLERR,"extra atom option not available yet"); + fmaxsqloc = fmaxsqone; + MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); - double norm2_sqr = 0.0; - MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world); + // finding max fm over all replicas, if necessary + // this communicator would be invalid for multiprocess replicas - return norm2_sqr; -} + fmaxsqall = fmaxsqloc; + if (update->multireplica == 1) { + fmaxsqall = fmaxsqloc; + MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); + } + return sqrt(fmaxsqall) * hbar; +} /* ---------------------------------------------------------------------- calculate 3x3 matrix exponential using Rodrigues' formula (R. Murray, Z. Li, and S. Shankar Sastry, diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h index 3a3d24f078..81bbd2c294 100644 --- a/src/SPIN/min_spin_oso_cg.h +++ b/src/SPIN/min_spin_oso_cg.h @@ -25,8 +25,7 @@ MinimizeStyle(spin/oso_cg, MinSpinOSO_CG) namespace LAMMPS_NS { class MinSpinOSO_CG : public Min { - -public: + public: MinSpinOSO_CG(class LAMMPS *); virtual ~MinSpinOSO_CG(); void init(); @@ -34,18 +33,19 @@ public: int modify_param(int, char **); void reset_vectors(); int iterate(int); + + private: double evaluate_dt(); void advance_spins(); - double fmnorm_sqr(); + double max_torque(); void calc_gradient(double); void calc_search_direction(); -private: // global and spin timesteps - int nlocal_max; // max value of nlocal (for size of lists) double dt; double dts; + int nlocal_max; // max value of nlocal (for size of lists) double alpha_damp; // damping for spin minimization double discrete_factor; // factor for spin timestep evaluation -- GitLab From fabe611c110b1366088369b9e8c5eb56f50aaf04 Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 22 Jul 2019 17:26:47 +0000 Subject: [PATCH 089/487] use line search or adaptive time step --- src/SPIN/min_spin_oso_cg.cpp | 3 +- src/SPIN/min_spin_oso_cg2.cpp | 94 ++++++++++++++++++++--------------- src/SPIN/min_spin_oso_cg2.h | 4 ++ 3 files changed, 60 insertions(+), 41 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index fe52ddebe1..8eb358f86a 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -151,7 +151,7 @@ void MinSpinOSO_CG::reset_vectors() } /* ---------------------------------------------------------------------- - minimization via damped spin dynamics + minimization via orthogonal spin optimisation ------------------------------------------------------------------------- */ int MinSpinOSO_CG::iterate(int maxiter) @@ -428,6 +428,7 @@ double MinSpinOSO_CG::max_torque() return sqrt(fmaxsqall) * hbar; } + /* ---------------------------------------------------------------------- calculate 3x3 matrix exponential using Rodrigues' formula (R. Murray, Z. Li, and S. Shankar Sastry, diff --git a/src/SPIN/min_spin_oso_cg2.cpp b/src/SPIN/min_spin_oso_cg2.cpp index 23873e24f2..52b98eead7 100644 --- a/src/SPIN/min_spin_oso_cg2.cpp +++ b/src/SPIN/min_spin_oso_cg2.cpp @@ -75,7 +75,7 @@ MinSpinOSO_CG2::MinSpinOSO_CG2(LAMMPS *lmp) : nreplica = universe->nworlds; ireplica = universe->iworld; use_line_search = 1; - maxepsrot = MY_2PI / (100.0); + discrete_factor = 10.0; } @@ -100,6 +100,7 @@ void MinSpinOSO_CG2::init() Min::init(); + dts = dt = update->dt; last_negative = update->ntimestep; // allocate tables @@ -140,9 +141,7 @@ int MinSpinOSO_CG2::modify_param(int narg, char **arg) } if (strcmp(arg[0],"discrete_factor") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - double discrete_factor; discrete_factor = force->numeric(FLERR,arg[1]); - maxepsrot = MY_2PI / discrete_factor; return 2; } return 0; @@ -169,7 +168,7 @@ void MinSpinOSO_CG2::reset_vectors() } /* ---------------------------------------------------------------------- - minimization via damped spin dynamics + minimization via orthogonal spin optimisation ------------------------------------------------------------------------- */ int MinSpinOSO_CG2::iterate(int maxiter) @@ -305,20 +304,21 @@ void MinSpinOSO_CG2::calc_gradient() double **sp = atom->sp; double **fm = atom->fm; double hbar = force->hplanck/MY_2PI; + double factor; + + if (use_line_search) + factor = hbar; + else factor = evaluate_dt(); // loop on all spins on proc. for (int i = 0; i < nlocal; i++) { - - // calculate gradients - - g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]) * hbar; - g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]) * hbar; - g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]) * hbar; + g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]) * factor; + g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]) * factor; + g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]) * factor; } } - /* ---------------------------------------------------------------------- search direction: The Fletcher-Reeves conj. grad. method @@ -335,14 +335,10 @@ void MinSpinOSO_CG2::calc_search_direction() double g2_global = 0.0; double g2old_global = 0.0; - double scaling = 1.0; - - if (use_line_search == 0) - scaling = maximum_rotation(g_cur); if (local_iter == 0 || local_iter % 5 == 0){ // steepest descent direction for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = -g_cur[i] * scaling; + p_s[i] = -g_cur[i]; g_old[i] = g_cur[i]; } } else { // conjugate direction @@ -352,11 +348,10 @@ void MinSpinOSO_CG2::calc_search_direction() } // now we need to collect/broadcast beta on this replica - // different replica can have different beta for now. // need to check what is beta for GNEB - MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world); - MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world); + MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,world); // Sum over all replicas. Good for GNEB. if (update->multireplica == 1) { @@ -365,12 +360,11 @@ void MinSpinOSO_CG2::calc_search_direction() MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } - if (fabs(g2_global) < 1.0e-60) beta = 0.0; else beta = g2_global / g2old_global; // calculate conjugate direction for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = (beta * p_s[i] - g_cur[i])*scaling; + p_s[i] = (beta * p_s[i] - g_cur[i]); g_old[i] = g_cur[i]; } } @@ -411,6 +405,11 @@ double MinSpinOSO_CG2::max_torque() { double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall; int nlocal = atom->nlocal; + double factor; + double hbar = force->hplanck/MY_2PI; + + if (use_line_search) factor = 1.0; + else factor = hbar; // finding max fm on this proc. @@ -436,7 +435,7 @@ double MinSpinOSO_CG2::max_torque() MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); } - return sqrt(fmaxsqall); + return sqrt(fmaxsqall) * factor; } /* ---------------------------------------------------------------------- @@ -607,8 +606,6 @@ int MinSpinOSO_CG2::calc_and_make_step(double a, double b, int index) if (alpha < 0.0) alpha = r/2.0; - std::cout << alpha << "\n"; - for (int i = 0; i < nlocal; i++) { for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j]; } @@ -636,30 +633,47 @@ int MinSpinOSO_CG2::awc(double der_phi_0, double phi_0, double der_phi_j, double return 0; } -double MinSpinOSO_CG2::maximum_rotation(double *p) +/* ---------------------------------------------------------------------- + evaluate max timestep +---------------------------------------------------------------------- */ + +double MinSpinOSO_CG2::evaluate_dt() { - double norm2,norm2_global,scaling,alpha; + double dtmax; + double fmsq; + double fmaxsqone,fmaxsqloc,fmaxsqall; int nlocal = atom->nlocal; - int ntotal = 0; + double **fm = atom->fm; - norm2 = 0.0; - for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i]; + // finding max fm on this proc. - MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world); - if (update->multireplica == 1) { - norm2 = norm2_global; - MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; + for (int i = 0; i < nlocal; i++) { + fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2]; + fmaxsqone = MAX(fmaxsqone,fmsq); } - MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world); + + // finding max fm on this replica + + fmaxsqloc = fmaxsqone; + MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); + + // finding max fm over all replicas, if necessary + // this communicator would be invalid for multiprocess replicas + + fmaxsqall = fmaxsqloc; if (update->multireplica == 1) { - nlocal = ntotal; - MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld); + fmaxsqall = fmaxsqloc; + MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); } - scaling = (maxepsrot * sqrt((double) ntotal / norm2_global)); + if (fmaxsqall == 0.0) + error->all(FLERR,"Incorrect fmaxsqall calculation"); + + // define max timestep by dividing by the + // inverse of max frequency by discrete_factor - if (scaling < 1.0) alpha = scaling; - else alpha = 1.0; + dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall)); - return alpha; + return dtmax; } \ No newline at end of file diff --git a/src/SPIN/min_spin_oso_cg2.h b/src/SPIN/min_spin_oso_cg2.h index c96e82ca8e..83605f98ed 100644 --- a/src/SPIN/min_spin_oso_cg2.h +++ b/src/SPIN/min_spin_oso_cg2.h @@ -34,6 +34,8 @@ class MinSpinOSO_CG2: public Min { void reset_vectors(); int iterate(int); private: + double dt; // global timestep + double dts; // spin timestep int ireplica,nreplica; // for neb double *spvec; // variables for atomic dof, as 1d vector double *fmvec; // variables for atomic dof, as 1d vector @@ -43,7 +45,9 @@ class MinSpinOSO_CG2: public Min { double **sp_copy; // copy of the spins int local_iter; // for neb int nlocal_max; // max value of nlocal (for size of lists) + double discrete_factor; // factor for spin timestep evaluation + double evaluate_dt(); void advance_spins(); void calc_gradient(); void calc_search_direction(); -- GitLab From 31d2b23f9c8de272051beac63261278bcd6bf411 Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 22 Jul 2019 17:53:02 +0000 Subject: [PATCH 090/487] rename cg2 -> cg --- src/SPIN/min_spin_oso_cg.cpp | 366 +++++++++++++----- src/SPIN/min_spin_oso_cg.h | 43 +-- src/SPIN/min_spin_oso_cg2.cpp | 679 ---------------------------------- src/SPIN/min_spin_oso_cg2.h | 72 ---- 4 files changed, 288 insertions(+), 872 deletions(-) delete mode 100644 src/SPIN/min_spin_oso_cg2.cpp delete mode 100644 src/SPIN/min_spin_oso_cg2.h diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 8eb358f86a..c9f3a59f87 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -38,6 +38,7 @@ #include "modify.h" #include "math_special.h" #include "math_const.h" +#include "universe.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -61,12 +62,18 @@ static const char cite_minstyle_spin_oso_cg[] = /* ---------------------------------------------------------------------- */ -MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : +MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL) { if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg); nlocal_max = 0; - alpha_damp = 1.0; + + // nreplica = number of partitions + // ireplica = which world I am in universe + + nreplica = universe->nworlds; + ireplica = universe->iworld; + use_line_search = 1; discrete_factor = 10.0; } @@ -77,24 +84,31 @@ MinSpinOSO_CG::~MinSpinOSO_CG() memory->destroy(g_old); memory->destroy(g_cur); memory->destroy(p_s); + if (use_line_search) + memory->destroy(sp_copy); } /* ---------------------------------------------------------------------- */ void MinSpinOSO_CG::init() { - local_iter = 0; + der_e_cur = 0.0; + der_e_pr = 0.0; + Min::init(); + dts = dt = update->dt; last_negative = update->ntimestep; - + // allocate tables nlocal_max = atom->nlocal; memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old"); memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur"); memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s"); + if (use_line_search) + memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg:sp_copy"); } /* ---------------------------------------------------------------------- */ @@ -117,9 +131,9 @@ void MinSpinOSO_CG::setup_style() int MinSpinOSO_CG::modify_param(int narg, char **arg) { - if (strcmp(arg[0],"alpha_damp") == 0) { + if (strcmp(arg[0],"line_search") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - alpha_damp = force->numeric(FLERR,arg[1]); + use_line_search = force->numeric(FLERR,arg[1]); return 2; } if (strcmp(arg[0],"discrete_factor") == 0) { @@ -160,19 +174,22 @@ int MinSpinOSO_CG::iterate(int maxiter) bigint ntimestep; double fmdotfm; int flag, flagall; - - // grow tables if nlocal increased + double **sp = atom->sp; + double der_e_cur_tmp = 0.0; if (nlocal_max < nlocal) { + nlocal_max = nlocal; local_iter = 0; nlocal_max = nlocal; memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old"); memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur"); memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s"); + if (use_line_search) + memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg:sp_copy"); } for (int iter = 0; iter < maxiter; iter++) { - + if (timer->check_timeout(niter)) return TIMEOUT; @@ -182,16 +199,51 @@ int MinSpinOSO_CG::iterate(int maxiter) // optimize timestep accross processes / replicas // need a force calculation for timestep optimization - if (local_iter == 0) energy_force(0); - dts = evaluate_dt(); - - calc_gradient(dts); - calc_search_direction(); - advance_spins(); - - eprevious = ecurrent; - ecurrent = energy_force(0); - neval++; + if (use_line_search) { + + // here we need to do line search + if (local_iter == 0) + calc_gradient(); + + calc_search_direction(); + der_e_cur = 0.0; + for (int i = 0; i < 3 * nlocal; i++) + der_e_cur += g_cur[i] * p_s[i]; + MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world); + der_e_cur = der_e_cur_tmp; + if (update->multireplica == 1) { + MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } + for (int i = 0; i < nlocal; i++) + for (int j = 0; j < 3; j++) + sp_copy[i][j] = sp[i][j]; + + eprevious = ecurrent; + der_e_pr = der_e_cur; + calc_and_make_step(0.0, 1.0, 0); + } + else{ + + // here we don't do line search + // but use cutoff rotation angle + // if gneb calc., nreplica > 1 + // then calculate gradients and advance spins + // of intermediate replicas only + + if (nreplica > 1) { + if(ireplica != 0 && ireplica != nreplica-1) + calc_gradient(); + calc_search_direction(); + advance_spins(); + } else{ + calc_gradient(); + calc_search_direction(); + advance_spins(); + } + eprevious = ecurrent; + ecurrent = energy_force(0); + neval++; + } //// energy tolerance criterion //// only check after DELAYSTEP elapsed since velocties reset to 0 @@ -239,77 +291,28 @@ int MinSpinOSO_CG::iterate(int maxiter) return MAXITER; } -/* ---------------------------------------------------------------------- - evaluate max timestep ----------------------------------------------------------------------- */ - -double MinSpinOSO_CG::evaluate_dt() -{ - double dtmax; - double fmsq; - double fmaxsqone,fmaxsqloc,fmaxsqall; - int nlocal = atom->nlocal; - double **fm = atom->fm; - - // finding max fm on this proc. - - fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; - for (int i = 0; i < nlocal; i++) { - fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2]; - fmaxsqone = MAX(fmaxsqone,fmsq); - } - - // finding max fm on this replica - - fmaxsqloc = fmaxsqone; - MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); - - // finding max fm over all replicas, if necessary - // this communicator would be invalid for multiprocess replicas - - fmaxsqall = fmaxsqloc; - if (update->multireplica == 1) { - fmaxsqall = fmaxsqloc; - MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } - - if (fmaxsqall == 0.0) - error->all(FLERR,"Incorrect fmaxsqall calculation"); - - // define max timestep by dividing by the - // inverse of max frequency by discrete_factor - - dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall)); - - return dtmax; -} - /* ---------------------------------------------------------------------- calculate gradients ---------------------------------------------------------------------- */ -void MinSpinOSO_CG::calc_gradient(double dts) +void MinSpinOSO_CG::calc_gradient() { int nlocal = atom->nlocal; double **sp = atom->sp; double **fm = atom->fm; - double tdampx, tdampy, tdampz; - + double hbar = force->hplanck/MY_2PI; + double factor; + + if (use_line_search) + factor = hbar; + else factor = evaluate_dt(); + // loop on all spins on proc. for (int i = 0; i < nlocal; i++) { - - // calc. damping torque - - tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); - tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); - tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); - - // calculate gradients - - g_cur[3 * i + 0] = -tdampz * dts; - g_cur[3 * i + 1] = tdampy * dts; - g_cur[3 * i + 2] = -tdampx * dts; + g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]) * factor; + g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]) * factor; + g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]) * factor; } } @@ -329,6 +332,7 @@ void MinSpinOSO_CG::calc_search_direction() double g2_global = 0.0; double g2old_global = 0.0; + if (local_iter == 0 || local_iter % 5 == 0){ // steepest descent direction for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = -g_cur[i]; @@ -336,16 +340,15 @@ void MinSpinOSO_CG::calc_search_direction() } } else { // conjugate direction for (int i = 0; i < 3 * nlocal; i++) { - g2old += g_old[i] * g_old[i]; - g2 += g_cur[i] * g_cur[i]; + g2old += g_old[i] * g_old[i]; + g2 += g_cur[i] * g_cur[i]; } // now we need to collect/broadcast beta on this replica - // different replica can have different beta for now. // need to check what is beta for GNEB - - MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world); - MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world); + + MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,world); // Sum over all replicas. Good for GNEB. if (update->multireplica == 1) { @@ -354,13 +357,12 @@ void MinSpinOSO_CG::calc_search_direction() MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } - if (fabs(g2_global) < 1.0e-60) beta = 0.0; else beta = g2_global / g2old_global; // calculate conjugate direction for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = beta * p_s[i] - g_cur[i]; - g_old[i] = g_cur[i]; + p_s[i] = (beta * p_s[i] - g_cur[i]); + g_old[i] = g_cur[i]; } } @@ -400,8 +402,12 @@ double MinSpinOSO_CG::max_torque() { double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall; int nlocal = atom->nlocal; + double factor; double hbar = force->hplanck/MY_2PI; + if (use_line_search) factor = 1.0; + else factor = hbar; + // finding max fm on this proc. fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; @@ -426,7 +432,7 @@ double MinSpinOSO_CG::max_torque() MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); } - return sqrt(fmaxsqall) * hbar; + return sqrt(fmaxsqall) * factor; } /* ---------------------------------------------------------------------- @@ -449,14 +455,16 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) if (fabs(upp_tr[0]) < 1.0e-40 && fabs(upp_tr[1]) < 1.0e-40 && fabs(upp_tr[2]) < 1.0e-40){ - - // if upp_tr is zero, return unity matrix - for(int k = 0; k < 3; k++){ - for(int m = 0; m < 3; m++){ - if (m == k) out[3 * k + m] = 1.0; - else out[3 * k + m] = 0.0; - } + + // if upp_tr is zero, return unity matrix + for(int k = 0; k < 3; k++){ + for(int m = 0; m < 3; m++){ + if (m == k) + out[3 * k + m] = 1.0; + else + out[3 * k + m] = 0.0; } + } return; } @@ -472,13 +480,13 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) z = upp_tr[2]/theta; // diagonal elements of U - + out[0] = A + z * z * D; out[4] = A + y * y * D; out[8] = A + x * x * D; // off diagonal of U - + s1 = -y * z *D; s2 = x * z * D; s3 = -x * y * D; @@ -505,8 +513,166 @@ void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out) { for(int i = 0; i < 3; i++){ out[i] *= 0.0; - for(int j = 0; j < 3; j++){ - out[i] += *(m + 3 * j + i) * v[j]; + for(int j = 0; j < 3; j++) + out[i] += *(m + 3 * j + i) * v[j]; + } +} + + +void MinSpinOSO_CG::make_step(double c, double *energy_and_der) +{ + double p_scaled[3]; + int nlocal = atom->nlocal; + double rot_mat[9]; // exponential of matrix made of search direction + double s_new[3]; + double **sp = atom->sp; + double der_e_cur_tmp = 0.0;; + + for (int i = 0; i < nlocal; i++) { + + // scale the search direction + + for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j]; + + // calculate rotation matrix + + rodrigues_rotation(p_scaled, rot_mat); + + // rotate spins + + vm3(rot_mat, sp[i], s_new); + for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; + } + + ecurrent = energy_force(0); + calc_gradient(); + neval++; + der_e_cur = 0.0; + for (int i = 0; i < 3 * nlocal; i++) { + der_e_cur += g_cur[i] * p_s[i]; + } + MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world); + der_e_cur = der_e_cur_tmp; + if (update->multireplica == 1) { + MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); + } + + energy_and_der[0] = ecurrent; + energy_and_der[1] = der_e_cur; +} + +/* ---------------------------------------------------------------------- + Calculate step length which satisfies approximate Wolfe conditions + using the cubic interpolation +------------------------------------------------------------------------- */ + +int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index) +{ + double e_and_d[2] = {0.0,0.0}; + double alpha,c1,c2,c3; + double **sp = atom->sp; + int nlocal = atom->nlocal; + + make_step(b,e_and_d); + ecurrent = e_and_d[0]; + der_e_cur = e_and_d[1]; + index++; + + if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 10){ + MPI_Bcast(&b,1,MPI_DOUBLE,0,world); + for (int i = 0; i < 3 * nlocal; i++) { + p_s[i] = b * p_s[i]; } + return 1; } + else{ + double r,f0,f1,df0,df1; + r = b - a; + f0 = eprevious; + f1 = ecurrent; + df0 = der_e_pr; + df1 = der_e_cur; + + c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r); + c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r); + c3 = df0; + + // f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4 + // has minimum at alpha below. We do not check boundaries. + + alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1); + MPI_Bcast(&alpha,1,MPI_DOUBLE,0,world); + + if (alpha < 0.0) alpha = r/2.0; + + for (int i = 0; i < nlocal; i++) { + for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j]; + } + calc_and_make_step(0.0, alpha, index); + } + + return 0; } + +/* ---------------------------------------------------------------------- + Approximate Wolfe conditions: + William W. Hager and Hongchao Zhang + SIAM J. optim., 16(1), 170-192. (23 pages) +------------------------------------------------------------------------- */ + +int MinSpinOSO_CG::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){ + + double eps = 1.0e-6; + double delta = 0.1; + double sigma = 0.9; + + if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0)) + return 1; + else + return 0; +} + +/* ---------------------------------------------------------------------- + evaluate max timestep +---------------------------------------------------------------------- */ + +double MinSpinOSO_CG::evaluate_dt() +{ + double dtmax; + double fmsq; + double fmaxsqone,fmaxsqloc,fmaxsqall; + int nlocal = atom->nlocal; + double **fm = atom->fm; + + // finding max fm on this proc. + + fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; + for (int i = 0; i < nlocal; i++) { + fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2]; + fmaxsqone = MAX(fmaxsqone,fmsq); + } + + // finding max fm on this replica + + fmaxsqloc = fmaxsqone; + MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); + + // finding max fm over all replicas, if necessary + // this communicator would be invalid for multiprocess replicas + + fmaxsqall = fmaxsqloc; + if (update->multireplica == 1) { + fmaxsqall = fmaxsqloc; + MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); + } + + if (fmaxsqall == 0.0) + error->all(FLERR,"Incorrect fmaxsqall calculation"); + + // define max timestep by dividing by the + // inverse of max frequency by discrete_factor + + dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall)); + + return dtmax; +} \ No newline at end of file diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h index 81bbd2c294..e50d1a69db 100644 --- a/src/SPIN/min_spin_oso_cg.h +++ b/src/SPIN/min_spin_oso_cg.h @@ -24,7 +24,7 @@ MinimizeStyle(spin/oso_cg, MinSpinOSO_CG) namespace LAMMPS_NS { -class MinSpinOSO_CG : public Min { +class MinSpinOSO_CG: public Min { public: MinSpinOSO_CG(class LAMMPS *); virtual ~MinSpinOSO_CG(); @@ -33,33 +33,34 @@ class MinSpinOSO_CG : public Min { int modify_param(int, char **); void reset_vectors(); int iterate(int); - private: - double evaluate_dt(); - void advance_spins(); - double max_torque(); - void calc_gradient(double); - void calc_search_direction(); - - // global and spin timesteps - - double dt; - double dts; - int nlocal_max; // max value of nlocal (for size of lists) - - double alpha_damp; // damping for spin minimization - double discrete_factor; // factor for spin timestep evaluation - + double dt; // global timestep + double dts; // spin timestep + int ireplica,nreplica; // for neb double *spvec; // variables for atomic dof, as 1d vector double *fmvec; // variables for atomic dof, as 1d vector - - double *g_old; // gradient vector at previous iteration - double *g_cur; // current gradient vector + double *g_cur; // current gradient vector + double *g_old; // gradient vector at previous step double *p_s; // search direction vector - int local_iter; // number of times we call search_direction + double **sp_copy; // copy of the spins + int local_iter; // for neb + int nlocal_max; // max value of nlocal (for size of lists) + double discrete_factor; // factor for spin timestep evaluation + double evaluate_dt(); + void advance_spins(); + void calc_gradient(); + void calc_search_direction(); + double maximum_rotation(double *); void vm3(const double *, const double *, double *); void rodrigues_rotation(const double *, double *); + int calc_and_make_step(double, double, int); + int awc(double, double, double, double); + void make_step(double, double *); + double max_torque(); + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. + int use_line_search; // use line search or not. bigint last_negative; }; diff --git a/src/SPIN/min_spin_oso_cg2.cpp b/src/SPIN/min_spin_oso_cg2.cpp deleted file mode 100644 index 52b98eead7..0000000000 --- a/src/SPIN/min_spin_oso_cg2.cpp +++ /dev/null @@ -1,679 +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: Aleksei Ivanov (University of Iceland) - Julien Tranchida (SNL) - - Please cite the related publication: - Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust - Algorithm for the Minimisation of the Energy of Spin Systems. arXiv - preprint arXiv:1904.02669. -------------------------------------------------------------------------- */ - -#include -#include -#include -#include -#include "min_spin_oso_cg2.h" -#include "universe.h" -#include "atom.h" -#include "citeme.h" -#include "force.h" -#include "update.h" -#include "output.h" -#include "timer.h" -#include "error.h" -#include "memory.h" -#include "modify.h" -#include "math_special.h" -#include "math_const.h" -#include "universe.h" -#include - -using namespace LAMMPS_NS; -using namespace MathConst; - -static const char cite_minstyle_spin_oso_cg2[] = - "min_style spin/oso_cg2 command:\n\n" - "@article{ivanov2019fast,\n" - "title={Fast and Robust Algorithm for the Minimisation of the Energy of " - "Spin Systems},\n" - "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n" - "journal={arXiv preprint arXiv:1904.02669},\n" - "year={2019}\n" - "}\n\n"; - -// EPS_ENERGY = minimum normalization for energy tolerance - -#define EPS_ENERGY 1.0e-8 - -#define DELAYSTEP 5 - - -/* ---------------------------------------------------------------------- */ - -MinSpinOSO_CG2::MinSpinOSO_CG2(LAMMPS *lmp) : - Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL) -{ - if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg2); - nlocal_max = 0; - - // nreplica = number of partitions - // ireplica = which world I am in universe - - nreplica = universe->nworlds; - ireplica = universe->iworld; - use_line_search = 1; - discrete_factor = 10.0; - -} - -/* ---------------------------------------------------------------------- */ - -MinSpinOSO_CG2::~MinSpinOSO_CG2() -{ - memory->destroy(g_old); - memory->destroy(g_cur); - memory->destroy(p_s); - if (use_line_search) - memory->destroy(sp_copy); -} - -/* ---------------------------------------------------------------------- */ - -void MinSpinOSO_CG2::init() -{ - local_iter = 0; - der_e_cur = 0.0; - der_e_pr = 0.0; - - Min::init(); - - dts = dt = update->dt; - last_negative = update->ntimestep; - - // allocate tables - - nlocal_max = atom->nlocal; - memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg2:g_old"); - memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg2:g_cur"); - memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg2:p_s"); - if (use_line_search) - memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg2:sp_copy"); -} - -/* ---------------------------------------------------------------------- */ - -void MinSpinOSO_CG2::setup_style() -{ - double **v = atom->v; - int nlocal = atom->nlocal; - - // check if the atom/spin style is defined - - if (!atom->sp_flag) - error->all(FLERR,"min/spin_oso_cg2 requires atom/spin style"); - - for (int i = 0; i < nlocal; i++) - v[i][0] = v[i][1] = v[i][2] = 0.0; -} - -/* ---------------------------------------------------------------------- */ - -int MinSpinOSO_CG2::modify_param(int narg, char **arg) -{ - - if (strcmp(arg[0],"line_search") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - use_line_search = force->numeric(FLERR,arg[1]); - return 2; - } - if (strcmp(arg[0],"discrete_factor") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - discrete_factor = force->numeric(FLERR,arg[1]); - return 2; - } - return 0; -} - -/* ---------------------------------------------------------------------- - set current vector lengths and pointers - called after atoms have migrated -------------------------------------------------------------------------- */ - -void MinSpinOSO_CG2::reset_vectors() -{ - // atomic dof - - // size sp is 4N vector - nvec = 4 * atom->nlocal; - if (nvec) spvec = atom->sp[0]; - - nvec = 3 * atom->nlocal; - if (nvec) fmvec = atom->fm[0]; - - if (nvec) xvec = atom->x[0]; - if (nvec) fvec = atom->f[0]; -} - -/* ---------------------------------------------------------------------- - minimization via orthogonal spin optimisation -------------------------------------------------------------------------- */ - -int MinSpinOSO_CG2::iterate(int maxiter) -{ - int nlocal = atom->nlocal; - bigint ntimestep; - double fmdotfm; - int flag, flagall; - double **sp = atom->sp; - double der_e_cur_tmp = 0.0; - - if (nlocal_max < nlocal) { - nlocal_max = nlocal; - local_iter = 0; - nlocal_max = nlocal; - memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg2:g_old"); - memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg2:g_cur"); - memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg2:p_s"); - if (use_line_search) - memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg2:sp_copy"); - } - - for (int iter = 0; iter < maxiter; iter++) { - - if (timer->check_timeout(niter)) - return TIMEOUT; - - ntimestep = ++update->ntimestep; - niter++; - - // optimize timestep accross processes / replicas - // need a force calculation for timestep optimization - - if (use_line_search) { - - // here we need to do line search - if (local_iter == 0) - calc_gradient(); - - calc_search_direction(); - der_e_cur = 0.0; - for (int i = 0; i < 3 * nlocal; i++) - der_e_cur += g_cur[i] * p_s[i]; - MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world); - der_e_cur = der_e_cur_tmp; - if (update->multireplica == 1) { - MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } - for (int i = 0; i < nlocal; i++) - for (int j = 0; j < 3; j++) - sp_copy[i][j] = sp[i][j]; - - eprevious = ecurrent; - der_e_pr = der_e_cur; - calc_and_make_step(0.0, 1.0, 0); - } - else{ - - // here we don't do line search - // but use cutoff rotation angle - // if gneb calc., nreplica > 1 - // then calculate gradients and advance spins - // of intermediate replicas only - - if (nreplica > 1) { - if(ireplica != 0 && ireplica != nreplica-1) - calc_gradient(); - calc_search_direction(); - advance_spins(); - } else{ - calc_gradient(); - calc_search_direction(); - advance_spins(); - } - eprevious = ecurrent; - ecurrent = energy_force(0); - neval++; - } - - //// energy tolerance criterion - //// only check after DELAYSTEP elapsed since velocties reset to 0 - //// sync across replicas if running multi-replica minimization - - if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) { - if (update->multireplica == 0) { - if (fabs(ecurrent-eprevious) < - update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) - return ETOL; - } else { - if (fabs(ecurrent-eprevious) < - update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) - flag = 0; - else flag = 1; - MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld); - if (flagall == 0) return ETOL; - } - } - - // magnetic torque tolerance criterion - // sync across replicas if running multi-replica minimization - - if (update->ftol > 0.0) { - fmdotfm = max_torque(); - if (update->multireplica == 0) { - if (fmdotfm < update->ftol*update->ftol) return FTOL; - } else { - if (fmdotfm < update->ftol*update->ftol) flag = 0; - else flag = 1; - MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,universe->uworld); - if (flagall == 0) return FTOL; - } - } - - // output for thermo, dump, restart files - - if (output->next == ntimestep) { - timer->stamp(); - output->write(ntimestep); - timer->stamp(Timer::OUTPUT); - } - } - - return MAXITER; -} - -/* ---------------------------------------------------------------------- - calculate gradients ----------------------------------------------------------------------- */ - -void MinSpinOSO_CG2::calc_gradient() -{ - int nlocal = atom->nlocal; - double **sp = atom->sp; - double **fm = atom->fm; - double hbar = force->hplanck/MY_2PI; - double factor; - - if (use_line_search) - factor = hbar; - else factor = evaluate_dt(); - - // loop on all spins on proc. - - for (int i = 0; i < nlocal; i++) { - g_cur[3 * i + 0] = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]) * factor; - g_cur[3 * i + 1] = -(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]) * factor; - g_cur[3 * i + 2] = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]) * factor; - } -} - -/* ---------------------------------------------------------------------- - search direction: - The Fletcher-Reeves conj. grad. method - See Jorge Nocedal and Stephen J. Wright 'Numerical - Optimization' Second Edition, 2006 (p. 121) ----------------------------------------------------------------------- */ - -void MinSpinOSO_CG2::calc_search_direction() -{ - int nlocal = atom->nlocal; - double g2old = 0.0; - double g2 = 0.0; - double beta = 0.0; - - double g2_global = 0.0; - double g2old_global = 0.0; - - if (local_iter == 0 || local_iter % 5 == 0){ // steepest descent direction - for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = -g_cur[i]; - g_old[i] = g_cur[i]; - } - } else { // conjugate direction - for (int i = 0; i < 3 * nlocal; i++) { - g2old += g_old[i] * g_old[i]; - g2 += g_cur[i] * g_cur[i]; - } - - // now we need to collect/broadcast beta on this replica - // need to check what is beta for GNEB - - MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,world); - - // Sum over all replicas. Good for GNEB. - if (update->multireplica == 1) { - g2 = g2_global; - g2old = g2old_global; - MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } - if (fabs(g2_global) < 1.0e-60) beta = 0.0; - else beta = g2_global / g2old_global; - // calculate conjugate direction - for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = (beta * p_s[i] - g_cur[i]); - g_old[i] = g_cur[i]; - } - } - - local_iter++; -} - -/* ---------------------------------------------------------------------- - rotation of spins along the search direction ----------------------------------------------------------------------- */ - -void MinSpinOSO_CG2::advance_spins() -{ - int nlocal = atom->nlocal; - double **sp = atom->sp; - double **fm = atom->fm; - double tdampx, tdampy, tdampz; - double rot_mat[9]; // exponential of matrix made of search direction - double s_new[3]; - - // loop on all spins on proc. - - for (int i = 0; i < nlocal; i++) { - rodrigues_rotation(p_s + 3 * i, rot_mat); - - // rotate spins - - vm3(rot_mat, sp[i], s_new); - for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; - } -} - -/* ---------------------------------------------------------------------- - compute and return max_i||mag. torque_i||_2 -------------------------------------------------------------------------- */ - -double MinSpinOSO_CG2::max_torque() -{ - double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall; - int nlocal = atom->nlocal; - double factor; - double hbar = force->hplanck/MY_2PI; - - if (use_line_search) factor = 1.0; - else factor = hbar; - - // finding max fm on this proc. - - fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; - for (int i = 0; i < nlocal; i++) { - fmsq = 0.0; - for (int j = 0; j < 3; j++) - fmsq += g_cur[3 * i + j] * g_cur[3 * i + j]; - fmaxsqone = MAX(fmaxsqone,fmsq); - } - - // finding max fm on this replica - - fmaxsqloc = fmaxsqone; - MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); - - // finding max fm over all replicas, if necessary - // this communicator would be invalid for multiprocess replicas - - fmaxsqall = fmaxsqloc; - if (update->multireplica == 1) { - fmaxsqall = fmaxsqloc; - MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } - - return sqrt(fmaxsqall) * factor; -} - -/* ---------------------------------------------------------------------- - calculate 3x3 matrix exponential using Rodrigues' formula - (R. Murray, Z. Li, and S. Shankar Sastry, - A Mathematical Introduction to - Robotic Manipulation (1994), p. 28 and 30). - - upp_tr - vector x, y, z so that one calculate - U = exp(A) with A= [[0, x, y], - [-x, 0, z], - [-y, -z, 0]] -------------------------------------------------------------------------- */ - -void MinSpinOSO_CG2::rodrigues_rotation(const double *upp_tr, double *out) -{ - double theta,A,B,D,x,y,z; - double s1,s2,s3,a1,a2,a3; - - if (fabs(upp_tr[0]) < 1.0e-40 && - fabs(upp_tr[1]) < 1.0e-40 && - fabs(upp_tr[2]) < 1.0e-40){ - - // if upp_tr is zero, return unity matrix - for(int k = 0; k < 3; k++){ - for(int m = 0; m < 3; m++){ - if (m == k) out[3 * k + m] = 1.0; - else out[3 * k + m] = 0.0; - } - } - return; - } - - theta = sqrt(upp_tr[0] * upp_tr[0] + - upp_tr[1] * upp_tr[1] + - upp_tr[2] * upp_tr[2]); - - A = cos(theta); - B = sin(theta); - D = 1 - A; - x = upp_tr[0]/theta; - y = upp_tr[1]/theta; - z = upp_tr[2]/theta; - - // diagonal elements of U - - out[0] = A + z * z * D; - out[4] = A + y * y * D; - out[8] = A + x * x * D; - - // off diagonal of U - - s1 = -y * z *D; - s2 = x * z * D; - s3 = -x * y * D; - - a1 = x * B; - a2 = y * B; - a3 = z * B; - - out[1] = s1 + a1; - out[3] = s1 - a1; - out[2] = s2 + a2; - out[6] = s2 - a2; - out[5] = s3 + a3; - out[7] = s3 - a3; - -} - -/* ---------------------------------------------------------------------- - out = vector^T x m, - m -- 3x3 matrix , v -- 3-d vector -------------------------------------------------------------------------- */ - -void MinSpinOSO_CG2::vm3(const double *m, const double *v, double *out) -{ - for(int i = 0; i < 3; i++){ - out[i] *= 0.0; - for(int j = 0; j < 3; j++) - out[i] += *(m + 3 * j + i) * v[j]; - } -} - - -void MinSpinOSO_CG2::make_step(double c, double *energy_and_der) -{ - double p_scaled[3]; - int nlocal = atom->nlocal; - double rot_mat[9]; // exponential of matrix made of search direction - double s_new[3]; - double **sp = atom->sp; - double der_e_cur_tmp = 0.0;; - - for (int i = 0; i < nlocal; i++) { - - // scale the search direction - - for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j]; - - // calculate rotation matrix - - rodrigues_rotation(p_scaled, rot_mat); - - // rotate spins - - vm3(rot_mat, sp[i], s_new); - for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; - } - - ecurrent = energy_force(0); - calc_gradient(); - neval++; - der_e_cur = 0.0; - for (int i = 0; i < 3 * nlocal; i++) { - der_e_cur += g_cur[i] * p_s[i]; - } - MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world); - der_e_cur = der_e_cur_tmp; - if (update->multireplica == 1) { - MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } - - energy_and_der[0] = ecurrent; - energy_and_der[1] = der_e_cur; -} - -/* ---------------------------------------------------------------------- - Calculate step length which satisfies approximate Wolfe conditions - using the cubic interpolation -------------------------------------------------------------------------- */ - -int MinSpinOSO_CG2::calc_and_make_step(double a, double b, int index) -{ - double e_and_d[2] = {0.0,0.0}; - double alpha,c1,c2,c3; - double **sp = atom->sp; - int nlocal = atom->nlocal; - - make_step(b,e_and_d); - ecurrent = e_and_d[0]; - der_e_cur = e_and_d[1]; - index++; - - if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 10){ - MPI_Bcast(&b,1,MPI_DOUBLE,0,world); - for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = b * p_s[i]; - } - return 1; - } - else{ - double r,f0,f1,df0,df1; - r = b - a; - f0 = eprevious; - f1 = ecurrent; - df0 = der_e_pr; - df1 = der_e_cur; - - c1 = -2.0*(f1-f0)/(r*r*r)+(df1+df0)/(r*r); - c2 = 3.0*(f1-f0)/(r*r)-(df1+2.0*df0)/(r); - c3 = df0; - - // f(x) = c1 x^3 + c2 x^2 + c3 x^1 + c4 - // has minimum at alpha below. We do not check boundaries. - - alpha = (-c2 + sqrt(c2*c2 - 3.0*c1*c3))/(3.0*c1); - MPI_Bcast(&alpha,1,MPI_DOUBLE,0,world); - - if (alpha < 0.0) alpha = r/2.0; - - for (int i = 0; i < nlocal; i++) { - for (int j = 0; j < 3; j++) sp[i][j] = sp_copy[i][j]; - } - calc_and_make_step(0.0, alpha, index); - } - - return 0; -} - -/* ---------------------------------------------------------------------- - Approximate Wolfe conditions: - William W. Hager and Hongchao Zhang - SIAM J. optim., 16(1), 170-192. (23 pages) -------------------------------------------------------------------------- */ - -int MinSpinOSO_CG2::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){ - - double eps = 1.0e-6; - double delta = 0.1; - double sigma = 0.9; - - if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0)) - return 1; - else - return 0; -} - -/* ---------------------------------------------------------------------- - evaluate max timestep ----------------------------------------------------------------------- */ - -double MinSpinOSO_CG2::evaluate_dt() -{ - double dtmax; - double fmsq; - double fmaxsqone,fmaxsqloc,fmaxsqall; - int nlocal = atom->nlocal; - double **fm = atom->fm; - - // finding max fm on this proc. - - fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; - for (int i = 0; i < nlocal; i++) { - fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2]; - fmaxsqone = MAX(fmaxsqone,fmsq); - } - - // finding max fm on this replica - - fmaxsqloc = fmaxsqone; - MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); - - // finding max fm over all replicas, if necessary - // this communicator would be invalid for multiprocess replicas - - fmaxsqall = fmaxsqloc; - if (update->multireplica == 1) { - fmaxsqall = fmaxsqloc; - MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } - - if (fmaxsqall == 0.0) - error->all(FLERR,"Incorrect fmaxsqall calculation"); - - // define max timestep by dividing by the - // inverse of max frequency by discrete_factor - - dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall)); - - return dtmax; -} \ No newline at end of file diff --git a/src/SPIN/min_spin_oso_cg2.h b/src/SPIN/min_spin_oso_cg2.h deleted file mode 100644 index 83605f98ed..0000000000 --- a/src/SPIN/min_spin_oso_cg2.h +++ /dev/null @@ -1,72 +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 MINIMIZE_CLASS - -MinimizeStyle(spin/oso_cg2, MinSpinOSO_CG2) - -#else - -#ifndef LMP_MIN_SPIN_OSO_CG2_H -#define LMP_MIN_SPIN_OSO_CG2_H - -#include "min.h" - -namespace LAMMPS_NS { - -class MinSpinOSO_CG2: public Min { - public: - MinSpinOSO_CG2(class LAMMPS *); - virtual ~MinSpinOSO_CG2(); - void init(); - void setup_style(); - int modify_param(int, char **); - void reset_vectors(); - int iterate(int); - private: - double dt; // global timestep - double dts; // spin timestep - int ireplica,nreplica; // for neb - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector - double *g_cur; // current gradient vector - double *g_old; // gradient vector at previous step - double *p_s; // search direction vector - double **sp_copy; // copy of the spins - int local_iter; // for neb - int nlocal_max; // max value of nlocal (for size of lists) - double discrete_factor; // factor for spin timestep evaluation - - double evaluate_dt(); - void advance_spins(); - void calc_gradient(); - void calc_search_direction(); - double maximum_rotation(double *); - void vm3(const double *, const double *, double *); - void rodrigues_rotation(const double *, double *); - int calc_and_make_step(double, double, int); - int awc(double, double, double, double); - void make_step(double, double *); - double max_torque(); - double der_e_cur; // current derivative along search dir. - double der_e_pr; // previous derivative along search dir. - int use_line_search; // use line search or not. - double maxepsrot; - - bigint last_negative; -}; - -} - -#endif -#endif -- GitLab From 07f2f5e5266983d3fcec42c5e50ac19ce82903f4 Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 22 Jul 2019 18:15:32 +0000 Subject: [PATCH 091/487] no line search for multireplica --- src/SPIN/min_spin_oso_cg.cpp | 10 +++++++++- src/SPIN/min_spin_oso_lbfgs.cpp | 12 ++++++++++-- 2 files changed, 19 insertions(+), 3 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index c9f3a59f87..21927d0d31 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -73,7 +73,11 @@ MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : nreplica = universe->nworlds; ireplica = universe->iworld; - use_line_search = 1; + if (nreplica > 1) + use_line_search = 0; // no line search for NEB + else + use_line_search = 1; + discrete_factor = 10.0; } @@ -134,6 +138,10 @@ int MinSpinOSO_CG::modify_param(int narg, char **arg) if (strcmp(arg[0],"line_search") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); use_line_search = force->numeric(FLERR,arg[1]); + + if (nreplica > 1 && use_line_search) + error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together"); + return 2; } if (strcmp(arg[0],"discrete_factor") == 0) { diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index d7e7302e4f..eba62f296f 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -73,7 +73,11 @@ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) : nreplica = universe->nworlds; ireplica = universe->iworld; - use_line_search = 1; + if (nreplica > 1) + use_line_search = 0; // no line search for NEB + else + use_line_search = 1; + maxepsrot = MY_2PI / (100.0); } @@ -143,13 +147,17 @@ int MinSpinOSO_LBFGS::modify_param(int narg, char **arg) if (strcmp(arg[0],"line_search") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); use_line_search = force->numeric(FLERR,arg[1]); + + if (nreplica > 1 && use_line_search) + error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together"); + return 2; } if (strcmp(arg[0],"discrete_factor") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); double discrete_factor; discrete_factor = force->numeric(FLERR,arg[1]); - maxepsrot = MY_2PI / discrete_factor; + maxepsrot = MY_2PI / (10 * discrete_factor); return 2; } return 0; -- GitLab From 89bfe4acf23eb09e6c9ab04302fb1faef89106de Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 22 Jul 2019 18:29:24 +0000 Subject: [PATCH 092/487] change convergence criteria in min_spin --- src/SPIN/min_spin.cpp | 42 +++++++++++++++++++++++++++++++++++++++++- src/SPIN/min_spin.h | 1 + 2 files changed, 42 insertions(+), 1 deletion(-) diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index 2277281e80..9849ba9946 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -167,7 +167,7 @@ int MinSpin::iterate(int maxiter) // sync across replicas if running multi-replica minimization if (update->ftol > 0.0) { - fmdotfm = fmnorm_sqr(); + fmdotfm = max_torque(); if (update->multireplica == 0) { if (fmdotfm < update->ftol*update->ftol) return FTOL; } else { @@ -331,3 +331,43 @@ double MinSpin::fmnorm_sqr() return norm2_sqr; } +/* ---------------------------------------------------------------------- + compute and return max_i||mag. torque_i||_2 +------------------------------------------------------------------------- */ + +double MinSpin::max_torque() +{ + double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall; + int nlocal = atom->nlocal; + double hbar = force->hplanck/MY_2PI; + double tx,ty,tz; + double **sp = atom->sp; + double **fm = atom->fm; + + fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; + for (int i = 0; i < nlocal; i++) { + tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1]; + ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2]; + tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0]; + fmsq = tx * tx + ty * ty + tz * tz; + fmaxsqone = MAX(fmaxsqone,fmsq); + } + + // finding max fm on this replica + + fmaxsqloc = fmaxsqone; + MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); + + // finding max fm over all replicas, if necessary + // this communicator would be invalid for multiprocess replicas + + fmaxsqall = fmaxsqloc; + if (update->multireplica == 1) { + fmaxsqall = fmaxsqloc; + MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); + } + + // multiply it by hbar so that units are in eV + + return sqrt(fmaxsqall) * hbar; +} diff --git a/src/SPIN/min_spin.h b/src/SPIN/min_spin.h index fbc624a9cc..d6d49203d5 100644 --- a/src/SPIN/min_spin.h +++ b/src/SPIN/min_spin.h @@ -36,6 +36,7 @@ class MinSpin : public Min { double evaluate_dt(); void advance_spins(double); double fmnorm_sqr(); + double max_torque(); private: -- GitLab From a9a2c7a496b38e4f30f6aa8389e6f7a58e13267c Mon Sep 17 00:00:00 2001 From: alxvov Date: Mon, 22 Jul 2019 18:31:14 +0000 Subject: [PATCH 093/487] no line search as default option for CG --- src/SPIN/min_spin_oso_cg.cpp | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 21927d0d31..843f1e48f1 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -73,10 +73,7 @@ MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : nreplica = universe->nworlds; ireplica = universe->iworld; - if (nreplica > 1) - use_line_search = 0; // no line search for NEB - else - use_line_search = 1; + use_line_search = 0; // no line search as default option for CG discrete_factor = 10.0; } -- GitLab From 1f4039048936835fb84a1e7a0f21d920b28a14ab Mon Sep 17 00:00:00 2001 From: casievers Date: Mon, 22 Jul 2019 13:48:02 -0700 Subject: [PATCH 094/487] recent change to gjf tally (not working) --- examples/gjf/out.argon | 249 ---------------------------------- examples/gjf/trajectory.0.dcd | Bin 439092 -> 0 bytes src/fix_langevin.cpp | 7 +- 3 files changed, 6 insertions(+), 250 deletions(-) delete mode 100644 examples/gjf/out.argon delete mode 100644 examples/gjf/trajectory.0.dcd diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon deleted file mode 100644 index 8dda569157..0000000000 --- a/examples/gjf/out.argon +++ /dev/null @@ -1,249 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Reading data file ... - orthogonal box = (0 0 0) to (32.146 32.146 32.146) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 864 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -Setting up the ensembles -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -Doing Molecular dynamics -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.94072 - ghost atom cutoff = 6.94072 - binsize = 3.47036, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cubic, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.12 -Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes -Time Temp PotEng TotEng Press Volume CPU - 0 10 -56.207655 -55.09214 33.340921 33218.561 0 - 24 10.156356 -55.092888 -53.959932 339.40964 33218.561 0.082175482 - 48 9.6121006 -55.07262 -54.000376 344.56765 33218.561 0.19529325 - 72 9.8187467 -55.16687 -54.071574 318.85979 33218.561 0.29643488 - 96 9.5421385 -55.151229 -54.086789 322.8842 33218.561 0.38801357 - 120 10.295035 -55.12919 -53.980763 332.00171 33218.561 0.47607262 - 144 10.331608 -55.09907 -53.946563 339.28896 33218.561 0.57389224 - 168 10.154698 -55.058246 -53.925475 349.03253 33218.561 0.65481471 - 192 9.858198 -55.127583 -54.027886 330.09298 33218.561 0.74437734 - 216 9.6658918 -55.10812 -54.029875 334.28383 33218.561 0.8278495 - 240 9.6801591 -55.102386 -54.02255 336.27242 33218.561 0.91167379 - 264 10.685658 -55.046238 -53.854237 355.0448 33218.561 1.0023789 - 288 10.387727 -55.08427 -53.925504 343.87247 33218.561 1.0960371 - 312 10.231132 -55.120428 -53.97913 333.22463 33218.561 1.2382998 - 336 10.20896 -55.075142 -53.936317 344.88438 33218.561 1.3420489 - 360 9.7876538 -55.165008 -54.07318 319.14962 33218.561 1.42782 - 384 9.9872551 -55.13881 -54.024717 327.82471 33218.561 1.5417666 - 408 9.5362734 -55.063733 -53.999947 346.50545 33218.561 1.6328366 - 432 10.262638 -55.126608 -53.981796 332.16342 33218.561 1.7242996 - 456 9.9228239 -55.122119 -54.015214 332.26261 33218.561 1.8124888 - 480 9.7026324 -55.17057 -54.088227 317.84818 33218.561 1.900233 - 504 10.028762 -55.082465 -53.963741 343.04257 33218.561 1.989605 - 528 9.8227851 -55.121222 -54.025476 332.42857 33218.561 2.0708802 - 552 10.208672 -55.100242 -53.961449 338.68109 33218.561 2.1527217 - 576 10.180849 -55.124065 -53.988376 331.29516 33218.561 2.238126 - 600 9.6467252 -55.119533 -54.043427 332.43109 33218.561 2.323443 - 624 10.041885 -55.173802 -54.053614 318.48579 33218.561 2.4046151 - 648 10.151597 -55.111725 -53.979299 334.66227 33218.561 2.4902161 - 672 9.7719111 -55.060111 -53.970039 348.55249 33218.561 2.5800372 - 696 10.476688 -55.088109 -53.919419 342.94922 33218.561 2.6731395 - 720 10.517805 -55.113604 -53.940327 335.47342 33218.561 2.760651 - 744 10.006466 -55.045085 -53.928848 353.53813 33218.561 2.8537894 - 768 10.201492 -55.081598 -53.943606 343.3206 33218.561 2.9404115 - 792 10.117738 -55.077806 -53.949157 345.31093 33218.561 3.030765 - 816 10.362288 -55.11635 -53.960421 333.9045 33218.561 3.1177356 - 840 10.204164 -55.097619 -53.959329 338.82717 33218.561 3.2091886 - 864 10.147722 -55.101372 -53.969378 338.19682 33218.561 3.3003742 - 888 9.9265037 -55.111394 -54.004077 334.08116 33218.561 3.395341 - 912 10.206403 -55.132181 -53.993642 328.89904 33218.561 3.4882881 - 936 10.28639 -55.093317 -53.945855 340.61244 33218.561 3.5764735 - 960 9.8028822 -55.078802 -53.985276 343.5904 33218.561 3.7056267 - 984 10.492755 -55.121321 -53.950839 334.62697 33218.561 3.8055611 - 1008 10.621569 -55.088588 -53.903736 343.33166 33218.561 3.9144807 - 1032 10.006729 -55.113459 -53.997193 334.43025 33218.561 4.0189888 - 1056 10.099853 -55.068035 -53.941381 347.42158 33218.561 4.1391664 - 1080 10.254232 -55.066685 -53.92281 347.15777 33218.561 4.2443953 - 1104 9.9495142 -55.13686 -54.026977 327.63107 33218.561 4.3368342 - 1128 10.377108 -55.08846 -53.930878 344.13083 33218.561 4.4287748 - 1152 10.036981 -55.114643 -53.995003 334.88053 33218.561 4.526868 - 1176 10.144779 -55.097125 -53.965459 339.698 33218.561 4.6614049 - 1200 10.075844 -55.14695 -54.022974 326.05911 33218.561 4.799835 - 1224 10.183695 -55.121716 -53.98571 332.75772 33218.561 4.8908897 - 1248 10.581369 -55.027954 -53.847587 359.06251 33218.561 4.9839788 - 1272 10.158269 -55.105173 -53.972003 337.52964 33218.561 5.0918646 - 1296 9.8776072 -55.064085 -53.962223 347.15648 33218.561 5.2291209 - 1320 10.38161 -55.118366 -53.960282 335.17767 33218.561 5.3570446 - 1344 9.9528146 -55.141937 -54.031685 326.27117 33218.561 5.4584705 - 1368 9.8024326 -55.117808 -54.024332 332.99835 33218.561 5.5557818 - 1392 10.35447 -55.110235 -53.955179 336.80412 33218.561 5.6467392 - 1416 10.199061 -55.105641 -53.96792 337.36785 33218.561 5.7476527 - 1440 9.6868779 -55.087316 -54.00673 340.9166 33218.561 5.8432207 - 1464 10.093238 -55.049436 -53.92352 352.27563 33218.561 5.9471521 - 1488 9.7578808 -55.123935 -54.035429 329.93926 33218.561 6.0495014 - 1512 10.099979 -55.205426 -54.078758 309.26166 33218.561 6.1612976 - 1536 10.172944 -55.087106 -53.952299 342.93395 33218.561 6.2506202 - 1560 10.51771 -55.107635 -53.934369 340.1967 33218.561 6.3379856 - 1584 10.044994 -55.101362 -53.980828 339.03163 33218.561 6.4362567 - 1608 9.624758 -55.146246 -54.07259 324.32486 33218.561 6.5385845 - 1632 9.9135215 -55.097278 -53.99141 338.69162 33218.561 6.6452786 - 1656 9.863681 -55.070523 -53.970214 345.84608 33218.561 6.7518212 - 1680 10.138513 -55.127065 -53.996099 330.40757 33218.561 6.8775188 - 1704 10.382237 -55.070572 -53.912417 347.074 33218.561 7.0126448 - 1728 10.72487 -55.081147 -53.884771 345.83623 33218.561 7.1384216 - 1752 9.829431 -55.131041 -54.034553 328.57652 33218.561 7.2616419 - 1776 9.9135662 -55.100556 -53.994682 336.52238 33218.561 7.4193201 - 1800 10.41873 -55.097116 -53.934891 340.24798 33218.561 7.5570544 - 1824 10.151782 -55.03231 -53.899864 357.3654 33218.561 7.6872905 - 1848 10.42307 -55.043808 -53.881099 355.71677 33218.561 7.7933885 - 1872 10.276862 -55.085016 -53.938616 344.46273 33218.561 7.8887472 - 1896 9.7681373 -55.146507 -54.056857 324.84323 33218.561 7.9977923 - 1920 9.6624824 -55.103214 -54.025349 336.06397 33218.561 8.090235 - 1944 10.153504 -55.049175 -53.916536 352.36339 33218.561 8.1923703 - 1968 10.191954 -55.098741 -53.961813 338.8667 33218.561 8.3320906 - 1992 9.92167 -55.117079 -54.010302 332.96497 33218.561 8.4774437 - 2016 9.5737281 -55.091141 -54.023178 339.41837 33218.561 8.6149527 - 2040 10.600908 -55.092717 -53.91017 342.71852 33218.561 8.7639523 - 2064 9.9214513 -55.099904 -53.993151 337.46799 33218.561 8.898087 - 2088 9.9256258 -55.082224 -53.975005 342.85042 33218.561 9.0130784 - 2112 10.345379 -55.112923 -53.95888 335.81471 33218.561 9.1422766 - 2136 9.8876649 -55.079254 -53.97627 343.05764 33218.561 9.2885707 - 2160 10.04492 -55.074876 -53.95435 344.82419 33218.561 9.3876103 - 2184 10.028705 -55.063961 -53.945244 347.70549 33218.561 9.500967 - 2208 10.412572 -55.136316 -53.974778 329.8188 33218.561 9.5900362 - 2232 10.404205 -55.09913 -53.938525 339.77542 33218.561 9.7048353 - 2256 9.5694135 -55.139021 -54.071538 326.37473 33218.561 9.8045958 - 2280 10.244745 -55.134529 -53.991713 329.19392 33218.561 9.8968908 - 2304 9.9129922 -55.116192 -54.010382 333.14326 33218.561 9.9818651 - 2328 10.167027 -55.08241 -53.948263 343.08135 33218.561 10.068683 - 2352 10.262045 -55.144327 -53.999581 327.40876 33218.561 10.155937 - 2376 10.520934 -55.073147 -53.899521 347.6998 33218.561 10.246316 - 2400 9.9628692 -55.122001 -54.010628 331.25369 33218.561 10.336833 - 2424 10.565531 -55.157113 -53.978512 325.14897 33218.561 10.452039 - 2448 10.03709 -55.096409 -53.976756 338.29607 33218.561 10.537936 - 2472 9.384311 -55.141821 -54.094987 324.23247 33218.561 10.628689 - 2496 9.8019362 -55.105685 -54.012264 335.97239 33218.561 10.717287 - 2520 10.31114 -55.078831 -53.928608 345.42395 33218.561 10.818756 - 2544 10.407237 -55.148382 -53.987439 325.94421 33218.561 10.910801 - 2568 10.257967 -55.041348 -53.897056 355.73261 33218.561 11.004221 - 2592 9.8425807 -55.139428 -54.041474 328.28096 33218.561 11.101295 - 2616 10.140697 -55.100238 -53.969028 338.76319 33218.561 11.192211 - 2640 9.7102818 -55.136288 -54.053091 326.7053 33218.561 11.280277 - 2664 10.120372 -55.128779 -53.999836 330.71707 33218.561 11.369001 - 2688 10.232537 -55.120614 -53.979159 333.35087 33218.561 11.464652 - 2712 10.032526 -55.094761 -53.975618 339.97984 33218.561 11.559387 - 2736 9.8791 -55.121998 -54.01997 332.32556 33218.561 11.649679 - 2760 9.891483 -55.120919 -54.017509 331.32614 33218.561 11.742604 - 2784 10.201053 -55.165525 -54.027582 320.39272 33218.561 11.85274 - 2808 10.238648 -55.096449 -53.954312 340.06316 33218.561 11.939782 - 2832 9.8692851 -55.068632 -53.967699 346.77535 33218.561 12.036655 - 2856 10.179976 -55.128413 -53.992822 331.5662 33218.561 12.123227 - 2880 9.7656315 -55.1468 -54.057429 324.02612 33218.561 12.213117 - 2904 9.7991628 -55.049191 -53.95608 352.45738 33218.561 12.326761 - 2928 10.581767 -55.093293 -53.912881 341.37292 33218.561 12.417633 - 2952 10.546144 -55.07452 -53.898081 347.02025 33218.561 12.52701 - 2976 9.8306008 -55.14762 -54.051002 323.45715 33218.561 12.633522 - 3000 10.033532 -55.076433 -53.957178 345.36812 33218.561 12.72627 - 3024 10.046266 -55.085775 -53.965099 342.47786 33218.561 12.816242 - 3048 10.176777 -55.133013 -53.997778 329.04144 33218.561 12.903175 - 3072 9.9778064 -55.143787 -54.030748 326.75284 33218.561 13.014329 - 3096 10.516223 -55.110144 -53.937043 336.802 33218.561 13.104673 - 3120 9.6561157 -55.138699 -54.061544 325.6652 33218.561 13.207371 - 3144 10.237043 -55.060968 -53.91901 349.44011 33218.561 13.303442 - 3168 9.9704264 -55.123073 -54.010857 332.19725 33218.561 13.391877 - 3192 10.493307 -55.144402 -53.973858 327.15485 33218.561 13.482857 - 3216 10.022171 -55.141782 -54.023794 326.08249 33218.561 13.574484 - 3240 9.6957248 -55.137865 -54.056292 326.04858 33218.561 13.671408 - 3264 9.9685299 -55.124301 -54.012297 331.9015 33218.561 13.760186 - 3288 10.413707 -55.153604 -53.99194 324.32939 33218.561 13.877604 - 3312 10.022953 -55.103422 -53.985346 337.52066 33218.561 13.977562 - 3336 10.044478 -55.110297 -53.98982 334.48379 33218.561 14.065563 - 3360 9.8593734 -55.130623 -54.030795 327.71748 33218.561 14.15952 - 3384 9.9269422 -55.107979 -54.000613 335.18173 33218.561 14.258064 - 3408 10.288049 -55.092276 -53.944629 340.71484 33218.561 14.36211 - 3432 9.9702156 -55.08732 -53.975128 341.72171 33218.561 14.452123 - 3456 10.246178 -55.091669 -53.948692 341.62844 33218.561 14.555775 - 3480 10.559292 -55.086917 -53.909012 343.70626 33218.561 14.645718 - 3504 10.652207 -55.050897 -53.862628 354.46979 33218.561 14.797422 - 3528 9.9835266 -55.0557 -53.942023 350.74747 33218.561 14.895716 - 3552 10.240934 -55.123217 -53.980825 332.26434 33218.561 15.023796 - 3576 10.406519 -55.093536 -53.932674 341.54029 33218.561 15.203252 - 3600 10.406733 -55.095168 -53.934282 341.22192 33218.561 15.303986 - 3624 9.9877484 -55.154231 -54.040083 323.55633 33218.561 15.398883 - 3648 10.391829 -55.110208 -53.950984 337.09219 33218.561 15.49042 - 3672 10.368995 -55.069591 -53.912914 346.82649 33218.561 15.582259 - 3696 10.362939 -55.109012 -53.953011 337.32216 33218.561 15.679316 - 3720 10.465254 -55.136214 -53.968799 331.22288 33218.561 15.773303 - 3744 9.8238226 -55.10114 -54.005278 338.12616 33218.561 15.86905 - 3768 10.205504 -55.101263 -53.962824 339.04196 33218.561 15.960072 - 3792 9.9589987 -55.118883 -54.007942 332.84318 33218.561 16.047055 - 3816 10.253382 -55.117513 -53.973732 334.42101 33218.561 16.148412 - 3840 10.262393 -55.069549 -53.924764 349.084 33218.561 16.235391 - 3864 9.7367167 -55.078288 -53.992142 342.48207 33218.561 16.329112 - 3888 10.171202 -55.134701 -54.000088 329.5847 33218.561 16.415353 - 3912 10.01925 -55.145139 -54.027477 326.65074 33218.561 16.526334 - 3936 10.053638 -55.038151 -53.916653 355.74893 33218.561 16.618524 - 3960 10.044055 -55.058382 -53.937953 349.01834 33218.561 16.712577 - 3984 10.382422 -55.099216 -53.941041 339.28099 33218.561 16.79941 - 4008 9.97927 -55.09284 -53.979637 339.07225 33218.561 16.904198 - 4032 9.6782319 -55.126143 -54.046522 329.0201 33218.561 16.991454 - 4056 9.6593809 -55.123677 -54.046159 329.89833 33218.561 17.097172 - 4080 10.442896 -55.141149 -53.976229 327.9899 33218.561 17.189364 - 4104 9.9571109 -55.08588 -53.975149 341.3746 33218.561 17.294147 - 4128 10.44943 -55.087946 -53.922296 343.09435 33218.561 17.387357 - 4152 10.040581 -55.171939 -54.051897 317.85348 33218.561 17.500905 - 4176 10.089442 -55.128713 -54.00322 330.29121 33218.561 17.588891 - 4200 10.316156 -55.123219 -53.972436 333.59382 33218.561 17.679254 - 4224 10.177245 -55.095671 -53.960384 339.34498 33218.561 17.770569 - 4248 9.7129183 -55.135335 -54.051844 328.25125 33218.561 17.857728 - 4272 10.231838 -55.099554 -53.958177 339.64015 33218.561 17.944226 - 4296 9.9737677 -55.117885 -54.005297 333.07248 33218.561 18.034105 - 4320 10.004955 -55.116155 -54.000088 333.52271 33218.561 18.129644 - 4344 9.5938901 -55.133824 -54.063612 327.84171 33218.561 18.215476 - 4368 9.8954562 -55.131603 -54.02775 329.0813 33218.561 18.306539 - 4392 10.439732 -55.100379 -53.935812 339.81679 33218.561 18.395651 - 4416 9.934513 -55.08449 -53.97628 341.74441 33218.561 18.484506 - 4440 10.025998 -55.136771 -54.018356 327.73718 33218.561 18.593946 - 4464 9.9304451 -55.101817 -53.994061 338.1801 33218.561 18.684011 - 4488 10.344371 -55.085856 -53.931926 342.91721 33218.561 18.782399 - 4512 10.033193 -55.091778 -53.972561 339.85728 33218.561 18.879666 - 4536 9.2361614 -55.169375 -54.139067 316.67597 33218.561 18.983667 - 4560 9.5786289 -55.179976 -54.111465 314.76415 33218.561 19.079009 - 4584 10.071651 -55.107218 -53.98371 336.10364 33218.561 19.163975 - 4608 9.9873098 -55.109348 -53.995249 336.03665 33218.561 19.25635 - 4632 10.143888 -55.119423 -53.987857 333.74978 33218.561 19.346658 - 4656 9.7506264 -55.114772 -54.027075 332.98271 33218.561 19.435425 - 4680 9.9616769 -55.096054 -53.984814 339.20499 33218.561 19.55562 - 4704 10.271313 -55.074522 -53.928742 345.87397 33218.561 19.642652 - 4728 9.9172336 -55.098805 -53.992523 338.06318 33218.561 19.734557 - 4752 9.9556222 -55.12128 -54.010716 332.66408 33218.561 19.83859 - 4776 10.197593 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z$Miod94Gw0?3n-kzoRtsVuw$T>WKw(yS2>DoyyD2d`Jdw_-Q^DY=hYn-?yGa0 zExgjPy7-Et;OT#ko9{1lh+U!K_==^*QFPJ@$Aa6J9eaNNbCi5M&q1(F&Cz&!wPX0T z6^<__UU5A4;=g13t@#cTXVn~+y{>btmR{*->~h7Cch^5h`+v(E?4PJP+AOVc+;?N8 zBYXc9$0R8Rr|64|9fGXY9mV~t9N%QFbnG~K*>Tppe~x?BE_UD)Q+MQES?B05P8Io?%U>hM!a-I4K8tz-3qm5y%>uQ=X%_TLe-rwjn1>SJ&K diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 840861ef91..7d5c382488 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -672,11 +672,16 @@ void FixLangevin::post_force_untemplated f[i][2] += fdrag[2] + fran[2]; if (Tp_TALLY) { - if (Tp_GJF){ + if (Tp_GJF && update->ntimestep != update->beginstep){ fdrag[0] = gamma1*gjffac*v[i][0]; fdrag[1] = gamma1*gjffac*v[i][1]; fdrag[2] = gamma1*gjffac*v[i][2]; } + else if (Tp_GJF && update->ntimestep == update->beginstep){ + fdrag[0] = 0.0; + fdrag[1] = 0.0; + fdrag[2] = 0.0; + } flangevin[i][0] = fdrag[0] + fran[0]; flangevin[i][1] = fdrag[1] + fran[1]; flangevin[i][2] = fdrag[2] + fran[2]; -- GitLab From f0679cff6d87b0133f05833309af9c5d44468a0f Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 23 Jul 2019 09:27:15 -0600 Subject: [PATCH 095/487] Commit JT 072319 - added 2 oso examples in examples/SPIN/spinmin - added doc for oso_cg and oso_lbfgs --- doc/src/lammps.book | 1 + doc/src/min_modify.txt | 22 +++++++-- doc/src/min_spin.txt | 36 +++++++++++++-- doc/src/min_style.txt | 19 +++++++- doc/src/minimize.txt | 3 +- doc/src/neb_spin.txt | 6 ++- doc/src/pair_spin_dipole.txt | 5 +- examples/SPIN/spinmin/in.spinmin_cg.bfo | 54 ++++++++++++++++++++++ examples/SPIN/spinmin/in.spinmin_lbfgs.bfo | 54 ++++++++++++++++++++++ src/SPIN/min_spin.cpp | 4 +- src/SPIN/min_spin_oso_cg.cpp | 12 ++--- src/SPIN/min_spin_oso_lbfgs.cpp | 16 +++---- 12 files changed, 200 insertions(+), 32 deletions(-) create mode 100644 examples/SPIN/spinmin/in.spinmin_cg.bfo create mode 100644 examples/SPIN/spinmin/in.spinmin_lbfgs.bfo diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 2738c9b051..8abe9cffa1 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -647,6 +647,7 @@ pair_sph_lj.html pair_sph_rhosum.html pair_sph_taitwater.html pair_sph_taitwater_morris.html +pair_spin_dipole.html pair_spin_dmi.html pair_spin_exchange.html pair_spin_magelec.html diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt index d342e8bf01..da7b593d16 100644 --- a/doc/src/min_modify.txt +++ b/doc/src/min_modify.txt @@ -13,11 +13,11 @@ min_modify command :h3 min_modify keyword values ... :pre one or more keyword/value pairs may be listed :ulb,l -keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} +keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} or {spin_cubic} or {spin_none} {dmax} value = max max = maximum distance for line search to move (distance units) - {line} value = {backtrack} or {quadratic} or {forcezero} - backtrack,quadratic,forcezero = style of linesearch to use + {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none} + backtrack,quadratic,forcezero,spin_cubic,spin_none = style of linesearch to use {alpha_damp} value = damping damping = fictitious Gilbert damping for spin minimization (adim) {discrete_factor} value = factor @@ -80,7 +80,21 @@ See "min_spin"_min_spin.html for more information about those quantities. Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0. -[Restrictions:] none +The choice of a line search algorithm for the {spin_oso_cg} and +{spin_oso_lbfgs} can be specified via the {line} keyword. +The {spin_cubic} and {spin_none} only make sense when those two +when one of those two minimization styles is declared. + +The {spin_cubic} keyword activates the line search procedure when +the {spin_oso_cg} algorithm is used. + +The {spin_none} keyword deactivates the line search procedure when +the {spin_oso_lbfgs} algorithm is used. + +[Restrictions:] The line search procedure of styles +{spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic +NEB calculations. See "neb/spin"_neb_spin.html for more +explanation. [Related commands:] diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt index 890e324aca..6883a4197c 100644 --- a/doc/src/min_spin.txt +++ b/doc/src/min_spin.txt @@ -6,14 +6,19 @@ :line min_style spin command :h3 +min_style spin_oso_cg command :h3 +min_style spin_oso_lbfgs command :h3 [Syntax:] -min_style spin :pre +min_style spin +min_style spin_oso_cg +min_style spin_oso_lbfgs :pre [Examples:] -min_style spin :pre +min_style spin_oso_lbfgs +min_modify discrete_factor 10.0 line_search 0 :pre [Description:] @@ -46,9 +51,29 @@ definition of this timestep. {discrete_factor} can be defined with the "min_modify"_min_modify.html command. -NOTE: The {spin} style replaces the force tolerance by a torque +Style {spin_oso_cg} defines an orthogonal spin optimization +(OSO) combined to a conjugate gradient (CG) algorithm. +The "min_modify"_min_modify.html command can be used to +couple the {spin_oso_cg} to a line search procedure, and to modify the +discretization factor {discrete_factor}. + +Style {spin_oso_lbfgs} defines an orthogonal spin optimization +(OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno +(LBFGS) algorithm. +By default, style {spin_oso_lbfgs} uses a line search procedure. +The "min_modify"_min_modify.html command can be used to +deactivate the line search procedure. + +For more information about styles {spin_oso_cg} and {spin_oso_lbfgs}, +see their implementation reported in "(Ivanov)"_#Ivanov1. + +NOTE: All the {spin} styles replace the force tolerance by a torque tolerance. See "minimize"_minimize.html for more explanation. +NOTE: The {spin_oso_cg} and {spin_oso_lbfgs} styles can be used +for magnetic NEB calculations only if the line search procedure +is deactivated. See "neb/spin"_neb_spin.html for more explanation. + [Restrictions:] This minimization procedure is only applied to spin degrees of @@ -63,3 +88,8 @@ freedom for a frozen lattice configuration. The option defaults are {alpha_damp} = 1.0 and {discrete_factor} = 10.0. + +:line + +:link(Ivanov1) +[(Ivanov)] Ivanov, Uzdin, Jonsson. arXiv preprint arXiv:1904.02669, (2019). diff --git a/doc/src/min_style.txt b/doc/src/min_style.txt index c46c1492b4..081ec17889 100644 --- a/doc/src/min_style.txt +++ b/doc/src/min_style.txt @@ -11,7 +11,8 @@ min_style command :h3 min_style style :pre -style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} :ul +style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} +or {spin_oso_cg} or {spin_oso_lbfgs} :ul [Examples:] @@ -64,11 +65,25 @@ a minimization. Style {spin} is a damped spin dynamics with an adaptive timestep. -See the "min/spin"_min_spin.html doc page for more information. + +Style {spin_oso_cg} uses an orthogonal spin optimization (OSO) +combined to a conjugate gradient (CG) approach to minimize spin +configurations. + +Style {spin_oso_lbfgs} uses an orthogonal spin optimization (OSO) +combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno +(LBFGS) approach to minimize spin configurations. + +See the "min/spin"_min_spin.html doc page for more information +about the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles. Either the {quickmin} and {fire} styles are useful in the context of nudged elastic band (NEB) calculations via the "neb"_neb.html command. +Either the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles are useful +in the context of magnetic geodesic nudged elastic band (GNEB) calculations +via the "neb/spin"_neb_spin.html command. + NOTE: The damped dynamic minimizers use whatever timestep you have defined via the "timestep"_timestep.html command. Often they will converge more quickly if you use a timestep about 10x larger than you diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt index ecf1ad0fcf..1dc28acdef 100644 --- a/doc/src/minimize.txt +++ b/doc/src/minimize.txt @@ -103,7 +103,8 @@ the line search fails because the step distance backtracks to 0.0 the number of outer iterations or timesteps exceeds {maxiter} the number of total force evaluations exceeds {maxeval} :ul -NOTE: the "minimization style"_min_style.html {spin} replaces +NOTE: the "minimization style"_min_style.html {spin}, +{spin_oso_cg}, and {spin_oso_lbfgs} replace the force tolerance {ftol} by a torque tolerance. The minimization procedure stops if the 2-norm (length) of the global torque vector (defined as the cross product between the diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt index 7dbd924cd2..46478b1219 100644 --- a/doc/src/neb_spin.txt +++ b/doc/src/neb_spin.txt @@ -172,7 +172,8 @@ command is issued. A NEB calculation proceeds in two stages, each of which is a minimization procedure, performed via damped dynamics. To enable this, you must first define a damped spin dynamics -"min_style"_min_style.html, using the {spin} style (see +"min_style"_min_style.html, using either the {spin}, +{spin_oso_cg}, or {spin_oso_lbfgs} style (see "min_spin"_min_spin.html for more information). The other styles cannot be used, since they relax the lattice degrees of freedom instead of the spins. @@ -358,6 +359,9 @@ This command can only be used if LAMMPS was built with the SPIN package. See the "Build package"_Build_package.html doc page for more info. +The line search procedures of the {spin_oso_cg} and {spin_oso_lbfgs} +minimization styles cannot be used in a GNEB calculation. + :line [Related commands:] diff --git a/doc/src/pair_spin_dipole.txt b/doc/src/pair_spin_dipole.txt index 0d6471e07f..735c71139a 100644 --- a/doc/src/pair_spin_dipole.txt +++ b/doc/src/pair_spin_dipole.txt @@ -25,9 +25,8 @@ pair_coeff * * 10.0 pair_coeff 2 3 8.0 :pre pair_style spin/dipole/long 9.0 -pair_coeff * * 1.0 1.0 -pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5 -pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre +pair_coeff * * 10.0 +pair_coeff 2 3 6.0 :pre [Description:] diff --git a/examples/SPIN/spinmin/in.spinmin_cg.bfo b/examples/SPIN/spinmin/in.spinmin_cg.bfo new file mode 100644 index 0000000000..cd6ec485ad --- /dev/null +++ b/examples/SPIN/spinmin/in.spinmin_cg.bfo @@ -0,0 +1,54 @@ +# bfo in a 3d periodic box + +units metal +dimension 3 +boundary p p f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 1.0 +create_box 1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 1.0 +set group all spin/random 11 2.50 + +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +# pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix_modify 1 energy yes + +timestep 0.0001 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 50 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +min_style spin/oso_cg +min_modify discrete_factor 10.0 line_search 0 +minimize 1.0e-10 1.0e-10 10000 1000 diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo new file mode 100644 index 0000000000..5db44522e1 --- /dev/null +++ b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo @@ -0,0 +1,54 @@ +# bfo in a 3d periodic box + +units metal +dimension 3 +boundary p p f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 1.0 +create_box 1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 1.0 +set group all spin/random 11 2.50 + +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix_modify 1 energy yes + +timestep 0.0001 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 50 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +min_style spin/oso_lbfgs +min_modify discrete_factor 10.0 line_search 1 +minimize 1.0e-15 1.0e-10 10000 1000 diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index 9849ba9946..f56c9f0d96 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -80,12 +80,12 @@ void MinSpin::setup_style() int MinSpin::modify_param(int narg, char **arg) { if (strcmp(arg[0],"alpha_damp") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + if (narg < 2) error->all(FLERR,"Illegal min_modify command"); alpha_damp = force->numeric(FLERR,arg[1]); return 2; } if (strcmp(arg[0],"discrete_factor") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + if (narg < 2) error->all(FLERR,"Illegal min_modify command"); discrete_factor = force->numeric(FLERR,arg[1]); return 2; } diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 843f1e48f1..e43c51e3af 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -133,12 +133,10 @@ void MinSpinOSO_CG::setup_style() int MinSpinOSO_CG::modify_param(int narg, char **arg) { if (strcmp(arg[0],"line_search") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + if (narg < 2) error->all(FLERR,"Illegal min_modify command"); use_line_search = force->numeric(FLERR,arg[1]); - if (nreplica > 1 && use_line_search) error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together"); - return 2; } if (strcmp(arg[0],"discrete_factor") == 0) { @@ -250,9 +248,9 @@ int MinSpinOSO_CG::iterate(int maxiter) neval++; } - //// energy tolerance criterion - //// only check after DELAYSTEP elapsed since velocties reset to 0 - //// sync across replicas if running multi-replica minimization + // energy tolerance criterion + // only check after DELAYSTEP elapsed since velocties reset to 0 + // sync across replicas if running multi-replica minimization if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) { if (update->multireplica == 0) { @@ -680,4 +678,4 @@ double MinSpinOSO_CG::evaluate_dt() dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall)); return dtmax; -} \ No newline at end of file +} diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index eba62f296f..0bd128367f 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -145,16 +145,14 @@ int MinSpinOSO_LBFGS::modify_param(int narg, char **arg) { if (strcmp(arg[0],"line_search") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + if (narg < 2) error->all(FLERR,"Illegal min_modify command"); use_line_search = force->numeric(FLERR,arg[1]); - if (nreplica > 1 && use_line_search) - error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together"); - + error->all(FLERR,"Illegal min_modify command, cannot use NEB and line search together"); return 2; } if (strcmp(arg[0],"discrete_factor") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + if (narg < 2) error->all(FLERR,"Illegal min_modify command"); double discrete_factor; discrete_factor = force->numeric(FLERR,arg[1]); maxepsrot = MY_2PI / (10 * discrete_factor); @@ -266,9 +264,9 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) neval++; } - //// energy tolerance criterion - //// only check after DELAYSTEP elapsed since velocties reset to 0 - //// sync across replicas if running multi-replica minimization + // energy tolerance criterion + // only check after DELAYSTEP elapsed since velocties reset to 0 + // sync across replicas if running multi-replica minimization if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) { if (update->multireplica == 0) { @@ -802,4 +800,4 @@ double MinSpinOSO_LBFGS::maximum_rotation(double *p) else alpha = 1.0; return alpha; -} \ No newline at end of file +} -- GitLab From f1c3b9d0bf3fd4f27711e81eb11dbb70d79da5fb Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 23 Jul 2019 11:24:52 -0600 Subject: [PATCH 096/487] Commit2 JT 072319 - corrected some mistakes in doc files - modified oso examples to match new line options --- doc/src/min_modify.txt | 10 +++++----- doc/src/min_spin.txt | 5 +++-- doc/src/neb_spin.txt | 4 ++-- examples/SPIN/spinmin/in.spinmin_cg.bfo | 2 +- examples/SPIN/spinmin/in.spinmin_lbfgs.bfo | 2 +- src/SPIN/neb_spin.cpp | 2 +- 6 files changed, 13 insertions(+), 12 deletions(-) diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt index da7b593d16..c59e2b474b 100644 --- a/doc/src/min_modify.txt +++ b/doc/src/min_modify.txt @@ -13,7 +13,7 @@ min_modify command :h3 min_modify keyword values ... :pre one or more keyword/value pairs may be listed :ulb,l -keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} or {spin_cubic} or {spin_none} +keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} {dmax} value = max max = maximum distance for line search to move (distance units) {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none} @@ -81,9 +81,9 @@ quantities. Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0. The choice of a line search algorithm for the {spin_oso_cg} and -{spin_oso_lbfgs} can be specified via the {line} keyword. -The {spin_cubic} and {spin_none} only make sense when those two -when one of those two minimization styles is declared. +{spin_oso_lbfgs} styles can be specified via the {line} keyword. +The {spin_cubic} and {spin_none} only make sense when one of those +two minimization styles is declared. The {spin_cubic} keyword activates the line search procedure when the {spin_oso_cg} algorithm is used. @@ -93,7 +93,7 @@ the {spin_oso_lbfgs} algorithm is used. [Restrictions:] The line search procedure of styles {spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic -NEB calculations. See "neb/spin"_neb_spin.html for more +GNEB calculations. See "neb/spin"_neb_spin.html for more explanation. [Related commands:] diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt index 6883a4197c..2a85427c56 100644 --- a/doc/src/min_spin.txt +++ b/doc/src/min_spin.txt @@ -18,7 +18,7 @@ min_style spin_oso_lbfgs :pre [Examples:] min_style spin_oso_lbfgs -min_modify discrete_factor 10.0 line_search 0 :pre +min_modify discrete_factor 10.0 line spin_none :pre [Description:] @@ -62,7 +62,8 @@ Style {spin_oso_lbfgs} defines an orthogonal spin optimization (LBFGS) algorithm. By default, style {spin_oso_lbfgs} uses a line search procedure. The "min_modify"_min_modify.html command can be used to -deactivate the line search procedure. +deactivate the line search procedure, and to modify the +discretization factor {discrete_factor}. For more information about styles {spin_oso_cg} and {spin_oso_lbfgs}, see their implementation reported in "(Ivanov)"_#Ivanov1. diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt index 46478b1219..27e835276e 100644 --- a/doc/src/neb_spin.txt +++ b/doc/src/neb_spin.txt @@ -60,8 +60,8 @@ processors per replica. See the "Howto replica"_Howto_replica.html doc page for further discussion. NOTE: As explained below, a GNEB calculation performs a damped dynamics -minimization across all the replicas. The "spin"_min_spin.html -style minimizer has to be defined in your input script. +minimization across all the replicas. One of the "spin"_min_spin.html +style minimizers has to be defined in your input script. When a GNEB calculation is performed, it is assumed that each replica is running the same system, though LAMMPS does not check for this. diff --git a/examples/SPIN/spinmin/in.spinmin_cg.bfo b/examples/SPIN/spinmin/in.spinmin_cg.bfo index cd6ec485ad..901b04e5fd 100644 --- a/examples/SPIN/spinmin/in.spinmin_cg.bfo +++ b/examples/SPIN/spinmin/in.spinmin_cg.bfo @@ -50,5 +50,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] min_style spin/oso_cg -min_modify discrete_factor 10.0 line_search 0 +min_modify discrete_factor 10.0 line spin_cubic minimize 1.0e-10 1.0e-10 10000 1000 diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo index 5db44522e1..4edd1a053e 100644 --- a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo +++ b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo @@ -50,5 +50,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] min_style spin/oso_lbfgs -min_modify discrete_factor 10.0 line_search 1 +min_modify discrete_factor 10.0 line spin_none minimize 1.0e-15 1.0e-10 10000 1000 diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index 12d1d2a956..4fa1f4467b 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -650,7 +650,7 @@ int NEBSpin::initial_rotation(double *spi, double *sploc, double fraction) kcrossy = kz*spix - kx*spiz; kcrossz = kx*spiy - ky*spix; - kdots = kx*spix + ky*spiz + kz*spiz; + kdots = kx*spix + ky*spiy + kz*spiz; omega = acos(sidotsf); omega *= fraction; -- GitLab From 9c3760064c5f3c7566a7917e2e034b1907301f9a Mon Sep 17 00:00:00 2001 From: Jun-Chieh Wang Date: Tue, 23 Jul 2019 15:01:49 -0700 Subject: [PATCH 097/487] move it to the constructor --- src/MISC/fix_deposit.cpp | 13 ++++++++----- 1 file changed, 8 insertions(+), 5 deletions(-) diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index ca841b49bd..94449cbe5f 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -193,6 +193,14 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : next_reneighbor = update->ntimestep + 1; nfirst = next_reneighbor; ninserted = 0; + + // throw away the first few numbers to avoid the unexpected correlations + + double tmp_rand; + for (int ii=0; ii < 30; ii++) { + tmp_rand = random->uniform(); + } + } /* ---------------------------------------------------------------------- */ @@ -343,11 +351,6 @@ void FixDeposit::pre_exchange() // choose random position for new particle within region if (distflag == DIST_UNIFORM) { - // throw away the first few numbers to avoid the unexpected correlations - double tmp_rand; - for (int ii=0; ii < 30; ii++) { - tmp_rand = random->uniform(); - } do { coord[0] = xlo + random->uniform() * (xhi-xlo); coord[1] = ylo + random->uniform() * (yhi-ylo); -- GitLab From 15d791d0e3ff82b05fd5012daea2e6a9e41643a4 Mon Sep 17 00:00:00 2001 From: casievers Date: Tue, 23 Jul 2019 18:41:31 -0700 Subject: [PATCH 098/487] debugging gjf tally --- src/fix_langevin.cpp | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 7d5c382488..82366be4dd 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -673,9 +673,12 @@ void FixLangevin::post_force_untemplated if (Tp_TALLY) { if (Tp_GJF && update->ntimestep != update->beginstep){ - fdrag[0] = gamma1*gjffac*v[i][0]; - fdrag[1] = gamma1*gjffac*v[i][1]; - fdrag[2] = gamma1*gjffac*v[i][2]; + fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; + fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; + fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; + fran[0] *= gjffac; + fran[1] *= gjffac; + fran[2] *= gjffac; } else if (Tp_GJF && update->ntimestep == update->beginstep){ fdrag[0] = 0.0; @@ -902,14 +905,8 @@ void FixLangevin::end_of_step() v[i][2] = lv[i][2]; } } - if (tallyflag && hsflag){ - energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] + - flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]); - } - else if (tallyflag){ - energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + - flangevin[i][2] * v[i][2]; - } + energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + + flangevin[i][2] * v[i][2]; } if (tallyflag) { energy += energy_onestep * update->dt; @@ -985,8 +982,11 @@ double FixLangevin::compute_scalar() } // convert midstep energy back to previous fullstep energy - - double energy_me = energy - 0.5*energy_onestep*update->dt; + double energy_me; + if (gjfflag) + energy_me = energy - energy_onestep*update->dt; + else + energy_me = energy - 0.5*energy_onestep*update->dt; double energy_all; MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world); -- GitLab From fe7927af1180093ca062203656104910e0201f68 Mon Sep 17 00:00:00 2001 From: Jun-Chieh Wang Date: Wed, 24 Jul 2019 14:38:08 -0700 Subject: [PATCH 099/487] move it after the generator is constructed --- src/MISC/fix_deposit.cpp | 14 ++++++-------- 1 file changed, 6 insertions(+), 8 deletions(-) diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index 94449cbe5f..66493f810f 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -184,8 +184,14 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : if (idnext) find_maxid(); // random number generator, same for all procs + // warm-up the generator 30x to avoid correlations in first-particle + // positions if runs are repeated with consecutive seeds random = new RanPark(lmp,seed); + double tmp_rand; + for (int ii=0; ii < 30; ii++) { + tmp_rand = random->uniform(); + } // set up reneighboring @@ -193,14 +199,6 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : next_reneighbor = update->ntimestep + 1; nfirst = next_reneighbor; ninserted = 0; - - // throw away the first few numbers to avoid the unexpected correlations - - double tmp_rand; - for (int ii=0; ii < 30; ii++) { - tmp_rand = random->uniform(); - } - } /* ---------------------------------------------------------------------- */ -- GitLab From 25653e67f8a041890f1ff6ff933a0fe2f84250b6 Mon Sep 17 00:00:00 2001 From: casievers Date: Wed, 24 Jul 2019 16:05:25 -0700 Subject: [PATCH 100/487] Tally works and example readmes addes --- examples/gjf/README.md | 13 +++++++++++++ examples/python/gjf_python/README.md | 18 ++++++++++++++++++ src/fix_langevin.cpp | 5 ----- 3 files changed, 31 insertions(+), 5 deletions(-) create mode 100644 examples/gjf/README.md create mode 100644 examples/python/gjf_python/README.md diff --git a/examples/gjf/README.md b/examples/gjf/README.md new file mode 100644 index 0000000000..e285ab8510 --- /dev/null +++ b/examples/gjf/README.md @@ -0,0 +1,13 @@ +# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON + +## GJF-2GJ THERMOSTAT + +This directory contains the ingredients to run an NVT simulation using the GJF-2GJ thermostat. + +Example: +``` +NP=4 #number of processors +mpirun -np $NP lmp_mpi -in.argon -out.argon +``` + +## Required LAMMPS packages: MOLECULE package diff --git a/examples/python/gjf_python/README.md b/examples/python/gjf_python/README.md new file mode 100644 index 0000000000..707289f02d --- /dev/null +++ b/examples/python/gjf_python/README.md @@ -0,0 +1,18 @@ +# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON + +## GJF-2GJ THERMOSTAT + +This directory contains a python script to run NVT simulations using the GJF-2GJ thermostat. +The script will vary the timestep and write thermodynamic output to screen. +This script has True/False options to change how you would like to dump/write your output. + +Example: +``` +NP=4 #number of processors +mpirun -np $NP python gjf.py +``` + +## Required LAMMPS packages: MOLECULE package +## LAMMPS COMPILE MODE: SHLIB +## LAMMPS OPTIONAL INSTALL: make install-python +## Required Python packages: mpi4py diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 82366be4dd..4fcf7c6a1d 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -174,11 +174,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { - //int mem = 6*atom->nmax*sizeof(double); - //if (hsflag) mem += 3*atom->nmax*sizeof(double); -// - //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); - //comm->maxexchange_fix += MAX(1000, mem); nvalues = 3; grow_arrays(atom->nmax); -- GitLab From f9ed12be4f0ff547661a6dffe420b67c76655379 Mon Sep 17 00:00:00 2001 From: alxvov Date: Wed, 24 Jul 2019 23:21:07 +0000 Subject: [PATCH 101/487] modify line for spin_cubic, spin_none. edit docs a bit. --- doc/src/min_modify.txt | 12 ++-- doc/src/min_spin.txt | 17 ++++-- doc/src/minimize.txt | 8 +-- doc/src/neb_spin.txt | 6 +- examples/SPIN/spinmin/in.spinmin_cg.bfo | 8 +-- examples/SPIN/spinmin/in.spinmin_lbfgs.bfo | 6 +- src/MAKE/Makefile.serial | 2 +- src/SPIN/min_spin_oso_cg.cpp | 64 +++++++++++----------- src/SPIN/min_spin_oso_cg.h | 4 +- src/SPIN/min_spin_oso_lbfgs.cpp | 46 +++++++--------- src/SPIN/min_spin_oso_lbfgs.h | 2 +- 11 files changed, 88 insertions(+), 87 deletions(-) diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt index c59e2b474b..9c4d7c8fcb 100644 --- a/doc/src/min_modify.txt +++ b/doc/src/min_modify.txt @@ -84,12 +84,12 @@ The choice of a line search algorithm for the {spin_oso_cg} and {spin_oso_lbfgs} styles can be specified via the {line} keyword. The {spin_cubic} and {spin_none} only make sense when one of those two minimization styles is declared. - -The {spin_cubic} keyword activates the line search procedure when -the {spin_oso_cg} algorithm is used. - -The {spin_none} keyword deactivates the line search procedure when -the {spin_oso_lbfgs} algorithm is used. +The {spin_cubic} performs the line search based on a cubic interpolation +of the energy along the search direction. The {spin_none} keyword +deactivates the line search procedure. +The {spin_none} is a default value for {line} keyword apart from the case when +single-replica calculations are performed with {spin_oso_lbfgs} that +uses {spin_cubic} line search. [Restrictions:] The line search procedure of styles {spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt index 2a85427c56..77dc008b3e 100644 --- a/doc/src/min_spin.txt +++ b/doc/src/min_spin.txt @@ -18,7 +18,7 @@ min_style spin_oso_lbfgs :pre [Examples:] min_style spin_oso_lbfgs -min_modify discrete_factor 10.0 line spin_none :pre +min_modify line spin_none discrete_factor 10.0 :pre [Description:] @@ -55,12 +55,21 @@ Style {spin_oso_cg} defines an orthogonal spin optimization (OSO) combined to a conjugate gradient (CG) algorithm. The "min_modify"_min_modify.html command can be used to couple the {spin_oso_cg} to a line search procedure, and to modify the -discretization factor {discrete_factor}. +discretization factor {discrete_factor}. +By defualt, the style {spin_oso_cg} does not employ line search procedure and +and uses the adaptive time-step technique in the same way as style {spin}. Style {spin_oso_lbfgs} defines an orthogonal spin optimization (OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno -(LBFGS) algorithm. -By default, style {spin_oso_lbfgs} uses a line search procedure. +(L-BFGS) algorithm. +By default, style {spin_oso_lbfgs} uses a line search procedure +based on cubic interpolation for +a single-replica calculation, and it does not use line search procedure +for a multireplica calculation (such as in case of GNEB calculation). +If the line search procedure is not used then the discrete factor defines +the maximum root mean squared rotation angle of spins by equation {pi/(5*Kappa)}. +The default value for Kappa is 10. + The "min_modify"_min_modify.html command can be used to deactivate the line search procedure, and to modify the discretization factor {discrete_factor}. diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt index 1dc28acdef..1de925d6c8 100644 --- a/doc/src/minimize.txt +++ b/doc/src/minimize.txt @@ -106,10 +106,10 @@ the number of total force evaluations exceeds {maxeval} :ul NOTE: the "minimization style"_min_style.html {spin}, {spin_oso_cg}, and {spin_oso_lbfgs} replace the force tolerance {ftol} by a torque tolerance. -The minimization procedure stops if the 2-norm (length) of the -global torque vector (defined as the cross product between the -spins and their precession vectors omega) is less than {ftol}, -or if any of the other criteria are met. +The minimization procedure stops if the 2-norm (length) of the torque vector on atom +(defined as the cross product between the +atomic spin and its precession vectors omega) is less than {ftol}, +or if any of the other criteria are met. Torque have the same units as the energy. NOTE: You can also use the "fix halt"_fix_halt.html command to specify a general criterion for exiting a minimization, that is a calculation diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt index 27e835276e..2fdfda8c66 100644 --- a/doc/src/neb_spin.txt +++ b/doc/src/neb_spin.txt @@ -59,7 +59,7 @@ performance speed-up you would see with one or more physical processors per replica. See the "Howto replica"_Howto_replica.html doc page for further discussion. -NOTE: As explained below, a GNEB calculation performs a damped dynamics +NOTE: As explained below, a GNEB calculation performs a minimization across all the replicas. One of the "spin"_min_spin.html style minimizers has to be defined in your input script. @@ -170,8 +170,8 @@ command is issued. :line A NEB calculation proceeds in two stages, each of which is a -minimization procedure, performed via damped dynamics. To enable -this, you must first define a damped spin dynamics +minimization procedure. To enable +this, you must first define a "min_style"_min_style.html, using either the {spin}, {spin_oso_cg}, or {spin_oso_lbfgs} style (see "min_spin"_min_spin.html for more information). diff --git a/examples/SPIN/spinmin/in.spinmin_cg.bfo b/examples/SPIN/spinmin/in.spinmin_cg.bfo index 901b04e5fd..776079edb8 100644 --- a/examples/SPIN/spinmin/in.spinmin_cg.bfo +++ b/examples/SPIN/spinmin/in.spinmin_cg.bfo @@ -42,13 +42,13 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo 50 +thermo 100 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -min_style spin/oso_cg -min_modify discrete_factor 10.0 line spin_cubic -minimize 1.0e-10 1.0e-10 10000 1000 +min_style spin_oso_cg +# min_modify line spin_none discrete_factor 10.0 +minimize 1.0e-10 1.0e-7 1000 1000 diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo index 4edd1a053e..ca600f1c2b 100644 --- a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo +++ b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo @@ -49,6 +49,6 @@ thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -min_style spin/oso_lbfgs -min_modify discrete_factor 10.0 line spin_none -minimize 1.0e-15 1.0e-10 10000 1000 +min_style spin_oso_lbfgs +min_modify line spin_cubic discrete_factor 10.0 +minimize 1.0e-15 1.0e-7 10000 1000 diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial index 5954d97761..8628d2bb73 100644 --- a/src/MAKE/Makefile.serial +++ b/src/MAKE/Makefile.serial @@ -7,7 +7,7 @@ SHELL = /bin/sh # specify flags and libraries needed for your compiler CC = g++ -CCFLAGS = -g -O3 +CCFLAGS = -g -O3 -Wall SHFLAGS = -fPIC DEPFLAGS = -M diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index e43c51e3af..2bdc00d8ed 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -63,7 +63,7 @@ static const char cite_minstyle_spin_oso_cg[] = /* ---------------------------------------------------------------------- */ MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : - Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL) + Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), sp_copy(NULL) { if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg); nlocal_max = 0; @@ -99,6 +99,13 @@ void MinSpinOSO_CG::init() Min::init(); + if (linestyle == 3 && nreplica == 1){ + use_line_search = 1; + } + else{ + use_line_search = 0; + } + dts = dt = update->dt; last_negative = update->ntimestep; @@ -132,13 +139,6 @@ void MinSpinOSO_CG::setup_style() int MinSpinOSO_CG::modify_param(int narg, char **arg) { - if (strcmp(arg[0],"line_search") == 0) { - if (narg < 2) error->all(FLERR,"Illegal min_modify command"); - use_line_search = force->numeric(FLERR,arg[1]); - if (nreplica > 1 && use_line_search) - error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together"); - return 2; - } if (strcmp(arg[0],"discrete_factor") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); discrete_factor = force->numeric(FLERR,arg[1]); @@ -181,7 +181,6 @@ int MinSpinOSO_CG::iterate(int maxiter) double der_e_cur_tmp = 0.0; if (nlocal_max < nlocal) { - nlocal_max = nlocal; local_iter = 0; nlocal_max = nlocal; memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old"); @@ -205,8 +204,9 @@ int MinSpinOSO_CG::iterate(int maxiter) if (use_line_search) { // here we need to do line search - if (local_iter == 0) + if (local_iter == 0){ calc_gradient(); + } calc_search_direction(); der_e_cur = 0.0; @@ -219,7 +219,7 @@ int MinSpinOSO_CG::iterate(int maxiter) } for (int i = 0; i < nlocal; i++) for (int j = 0; j < 3; j++) - sp_copy[i][j] = sp[i][j]; + sp_copy[i][j] = sp[i][j]; eprevious = ecurrent; der_e_pr = der_e_cur; @@ -228,24 +228,15 @@ int MinSpinOSO_CG::iterate(int maxiter) else{ // here we don't do line search - // but use cutoff rotation angle // if gneb calc., nreplica > 1 // then calculate gradients and advance spins // of intermediate replicas only - - if (nreplica > 1) { - if(ireplica != 0 && ireplica != nreplica-1) - calc_gradient(); - calc_search_direction(); - advance_spins(); - } else{ calc_gradient(); calc_search_direction(); advance_spins(); - } + neval++; eprevious = ecurrent; ecurrent = energy_force(0); - neval++; } // energy tolerance criterion @@ -336,10 +327,18 @@ void MinSpinOSO_CG::calc_search_direction() double g2_global = 0.0; double g2old_global = 0.0; + double factor = 1.0; + + // for multiple replica do not move end points + if (nreplica > 1) + if (ireplica == 0 || ireplica == nreplica - 1) + factor = 0.0; + + if (local_iter == 0 || local_iter % 5 == 0){ // steepest descent direction for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = -g_cur[i]; - g_old[i] = g_cur[i]; + p_s[i] = -g_cur[i] * factor; + g_old[i] = g_cur[i] * factor; } } else { // conjugate direction for (int i = 0; i < 3 * nlocal; i++) { @@ -354,9 +353,9 @@ void MinSpinOSO_CG::calc_search_direction() MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,world); // Sum over all replicas. Good for GNEB. - if (update->multireplica == 1) { - g2 = g2_global; - g2old = g2old_global; + if (nreplica > 1) { + g2 = g2_global * factor; + g2old = g2old_global * factor; MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } @@ -364,8 +363,8 @@ void MinSpinOSO_CG::calc_search_direction() else beta = g2_global / g2old_global; // calculate conjugate direction for (int i = 0; i < 3 * nlocal; i++) { - p_s[i] = (beta * p_s[i] - g_cur[i]); - g_old[i] = g_cur[i]; + p_s[i] = (beta * p_s[i] - g_cur[i]) * factor; + g_old[i] = g_cur[i] * factor; } } @@ -380,8 +379,6 @@ void MinSpinOSO_CG::advance_spins() { int nlocal = atom->nlocal; double **sp = atom->sp; - double **fm = atom->fm; - double tdampx, tdampy, tdampz; double rot_mat[9]; // exponential of matrix made of search direction double s_new[3]; @@ -477,7 +474,7 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) A = cos(theta); B = sin(theta); - D = 1 - A; + D = 1.0 - A; x = upp_tr[0]/theta; y = upp_tr[1]/theta; z = upp_tr[2]/theta; @@ -529,7 +526,7 @@ void MinSpinOSO_CG::make_step(double c, double *energy_and_der) double rot_mat[9]; // exponential of matrix made of search direction double s_new[3]; double **sp = atom->sp; - double der_e_cur_tmp = 0.0;; + double der_e_cur_tmp = 0.0; for (int i = 0; i < nlocal; i++) { @@ -629,7 +626,8 @@ int MinSpinOSO_CG::awc(double der_phi_0, double phi_0, double der_phi_j, double double delta = 0.1; double sigma = 0.9; - if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0)) + if ((phi_j<=phi_0+eps*fabs(phi_0)) && + ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0)) return 1; else return 0; diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h index e50d1a69db..41253f440f 100644 --- a/src/SPIN/min_spin_oso_cg.h +++ b/src/SPIN/min_spin_oso_cg.h @@ -13,7 +13,7 @@ #ifdef MINIMIZE_CLASS -MinimizeStyle(spin/oso_cg, MinSpinOSO_CG) +MinimizeStyle(spin_oso_cg, MinSpinOSO_CG) #else @@ -39,8 +39,8 @@ class MinSpinOSO_CG: public Min { int ireplica,nreplica; // for neb double *spvec; // variables for atomic dof, as 1d vector double *fmvec; // variables for atomic dof, as 1d vector - double *g_cur; // current gradient vector double *g_old; // gradient vector at previous step + double *g_cur; // current gradient vector double *p_s; // search direction vector double **sp_copy; // copy of the spins int local_iter; // for neb diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index 0bd128367f..6aaeb7ca23 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -107,6 +107,13 @@ void MinSpinOSO_LBFGS::init() Min::init(); + if (linestyle != 4 && nreplica == 1){ + use_line_search = 1; + } + else{ + use_line_search = 0; + } + last_negative = update->ntimestep; // allocate tables @@ -143,14 +150,6 @@ void MinSpinOSO_LBFGS::setup_style() int MinSpinOSO_LBFGS::modify_param(int narg, char **arg) { - - if (strcmp(arg[0],"line_search") == 0) { - if (narg < 2) error->all(FLERR,"Illegal min_modify command"); - use_line_search = force->numeric(FLERR,arg[1]); - if (nreplica > 1 && use_line_search) - error->all(FLERR,"Illegal min_modify command, cannot use NEB and line search together"); - return 2; - } if (strcmp(arg[0],"discrete_factor") == 0) { if (narg < 2) error->all(FLERR,"Illegal min_modify command"); double discrete_factor; @@ -221,8 +220,11 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) if (use_line_search) { // here we need to do line search - if (local_iter == 0) + if (local_iter == 0){ + eprevious = ecurrent; + ecurrent = energy_force(0); calc_gradient(); + } calc_search_direction(); der_e_cur = 0.0; @@ -248,19 +250,11 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) // if gneb calc., nreplica > 1 // then calculate gradients and advance spins // of intermediate replicas only - - if (nreplica > 1) { - if(ireplica != 0 && ireplica != nreplica-1) - calc_gradient(); - calc_search_direction(); - advance_spins(); - } else{ + eprevious = ecurrent; + ecurrent = energy_force(0); calc_gradient(); calc_search_direction(); advance_spins(); - } - eprevious = ecurrent; - ecurrent = energy_force(0); neval++; } @@ -398,7 +392,7 @@ void MinSpinOSO_LBFGS::calc_search_direction() } MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world); - if (update->multireplica == 1) { + if (nreplica > 1) { dyds_global *= factor; dyds = dyds_global; MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld); @@ -437,7 +431,7 @@ void MinSpinOSO_LBFGS::calc_search_direction() sq += ds[c_ind][i] * q[i]; } MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,world); - if (update->multireplica == 1) { + if (nreplica > 1) { sq_global *= factor; sq = sq_global; MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); @@ -460,7 +454,7 @@ void MinSpinOSO_LBFGS::calc_search_direction() yy += dy[m_index][i] * dy[m_index][i]; } MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,world); - if (update->multireplica == 1) { + if (nreplica > 1) { yy_global *= factor; yy = yy_global; MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); @@ -493,7 +487,7 @@ void MinSpinOSO_LBFGS::calc_search_direction() } MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,world); - if (update->multireplica == 1) { + if (nreplica > 1) { yr_global *= factor; yr = yr_global; MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); @@ -668,7 +662,7 @@ void MinSpinOSO_LBFGS::make_step(double c, double *energy_and_der) double rot_mat[9]; // exponential of matrix made of search direction double s_new[3]; double **sp = atom->sp; - double der_e_cur_tmp = 0.0;; + double der_e_cur_tmp = 0.0; for (int i = 0; i < nlocal; i++) { @@ -784,12 +778,12 @@ double MinSpinOSO_LBFGS::maximum_rotation(double *p) for (int i = 0; i < 3 * nlocal; i++) norm2 += p[i] * p[i]; MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,world); - if (update->multireplica == 1) { + if (nreplica > 1) { norm2 = norm2_global; MPI_Allreduce(&norm2,&norm2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld); } MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,world); - if (update->multireplica == 1) { + if (nreplica > 1) { nlocal = ntotal; MPI_Allreduce(&nlocal,&ntotal,1,MPI_INT,MPI_SUM,universe->uworld); } diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h index d74898aa8c..3071bacc35 100644 --- a/src/SPIN/min_spin_oso_lbfgs.h +++ b/src/SPIN/min_spin_oso_lbfgs.h @@ -13,7 +13,7 @@ #ifdef MINIMIZE_CLASS -MinimizeStyle(spin/oso_lbfgs, MinSpinOSO_LBFGS) +MinimizeStyle(spin_oso_lbfgs, MinSpinOSO_LBFGS) #else -- GitLab From 4a80edd75f5fb659fa1a9574642f16262fcd2dec Mon Sep 17 00:00:00 2001 From: casievers Date: Fri, 19 Jul 2019 13:36:57 -0700 Subject: [PATCH 102/487] updated fix_langevin and made example --- examples/gjf/argon.lmp | 886 ++++++++++++++++++++++++++++++++++ examples/gjf/ff-argon.lmp | 20 + examples/gjf/in.argon | 162 +++++++ examples/gjf/out.argon | 249 ++++++++++ examples/gjf/trajectory.0.dcd | Bin 0 -> 439092 bytes src/fix_langevin.cpp | 274 +++++++++-- src/fix_langevin.h | 7 +- 7 files changed, 1551 insertions(+), 47 deletions(-) create mode 100644 examples/gjf/argon.lmp create mode 100644 examples/gjf/ff-argon.lmp create mode 100644 examples/gjf/in.argon create mode 100644 examples/gjf/out.argon create mode 100644 examples/gjf/trajectory.0.dcd diff --git a/examples/gjf/argon.lmp b/examples/gjf/argon.lmp new file mode 100644 index 0000000000..00214b4c54 --- /dev/null +++ b/examples/gjf/argon.lmp @@ -0,0 +1,886 @@ +LAMMPS description + + 864 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + + + 0.0000000 32.146000 xlo xhi + 0.0000000 32.146000 ylo yhi + 0.0000000 32.146000 zlo zhi + + Atoms + + 1 1 1 0.0000000 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0.0000000 26.7880000 21.4310000 32.1460000 + 853 853 1 0.0000000 26.7880000 26.7880000 5.3580000 + 854 854 1 0.0000000 26.7880000 26.7880000 10.7150000 + 855 855 1 0.0000000 26.7880000 26.7880000 16.0730000 + 856 856 1 0.0000000 26.7880000 26.7880000 21.4310000 + 857 857 1 0.0000000 26.7880000 26.7880000 26.7880000 + 858 858 1 0.0000000 26.7880000 26.7880000 32.1460000 + 859 859 1 0.0000000 26.7880000 32.1460000 5.3580000 + 860 860 1 0.0000000 26.7880000 32.1460000 10.7150000 + 861 861 1 0.0000000 26.7880000 32.1460000 16.0730000 + 862 862 1 0.0000000 26.7880000 32.1460000 21.4310000 + 863 863 1 0.0000000 26.7880000 32.1460000 26.7880000 + 864 864 1 0.0000000 26.7880000 32.1460000 32.1460000 + diff --git a/examples/gjf/ff-argon.lmp b/examples/gjf/ff-argon.lmp new file mode 100644 index 0000000000..b6f7bc931a --- /dev/null +++ b/examples/gjf/ff-argon.lmp @@ -0,0 +1,20 @@ +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + diff --git a/examples/gjf/in.argon b/examples/gjf/in.argon new file mode 100644 index 0000000000..271882c665 --- /dev/null +++ b/examples/gjf/in.argon @@ -0,0 +1,162 @@ +###############################mm +# Atom style - charge/vdw/bonded# +################################# +atom_style full + +############################################## +#Units Metal : eV - ps - angstrom - bar# +# Real : kcal/mol - fs - angstrom - atm# +############################################## +units metal + +############ +#Run number# +############ +variable run_no equal 0 # is it a restart? +variable res_no equal ${run_no}-1 # restart file number + +####################################### +#Random Seeds and Domain Decomposition# +####################################### +variable iseed0 equal 2357 +variable iseed1 equal 26488 +variable iseed2 equal 10669 +processors * * * + +########### +#Data File# +########### +variable inpfile string argon.lmp +variable resfile string final_restart.${res_no} +variable ff_file string ff-argon.lmp + +########## +#Run Type# +########## +variable minimise equal 0 #Energy Minimization +variable md equal 1 #Plain MD + +############################### +#Molecular Dynamics Parameters# +############################### +variable run_no equal 0 # is it a restart? + +variable ens equal 9 # ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres, 7=stoch, 8=gjf) +variable ts equal 0.120 # simulation timestep (time units) +variable nequil equal 0 # number of equilibration steps +variable nsteps equal 200000 # number of MD steps +#variable nsteps equal 20 # number of MD steps + +variable temp_s equal 10 # starting temperature +variable temp_f equal 10 # final simulation temperature +variable trel equal 1 # thermostat relaxation time +variable tscale equal 1 # thermostat relaxation freq - vel rescaling only +variable deltat equal 1 # maximum temperature change - vel rescaling only + +variable npttype string iso # type of NPT (iso, aniso, tri, z...) +variable pres equal 1.01325 # pressure (NPT runs only) +variable prel equal 1.0 # barostat relaxation time + +neighbor 1 bin + +################### +#Output Parameters# +################### +variable ntraj equal 1000 # trajectory output frequency - all system +variable ntraj_s equal -100 # trajectory output frequency - solute only +variable nthermo equal 200 # thermodynamic data output frequency + +################################ +#Energy Minimization Parameters# +################################ +variable mtraj equal 1 # trajectory output frequency - all system +variable etol equal 1e-5 # % change in energy +variable ftol equal 1e-5 # max force threshold (force units) +variable maxiter equal 10000 # max # of iterations + +######################## +#3D Periodic Simulation# +######################## +boundary p p p + +############################# +#Reading the input structure# +############################# +if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}" + +############# +#Force Field# +############# +include ${ff_file} + +###################### +#Thermodynamic Output# +###################### +variable str_basic string 'step time pe temp press' + +#MD ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres) +variable str_ens string ' ' +if "${ens} == 0" then "variable str_ens string 'etotal'" +if "${ens} == 2" then "variable str_ens string 'vol pxx pyy pzz cella cellb cellc cellakpha cellbeta cellgamma'" + +#Variable for a gulp friend output +if "${ens} >= 0" then "thermo_style custom time temp pe etotal press vol cpu" & + "thermo ${nthermo}" & + "thermo_modify flush yes" + +##################### +#Energy Minimization# +##################### +if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise" + print "Doing CG minimisation" + dump mdcd all dcd ${mtraj} min.dcd + dump_modify mdcd unwrap yes + min_style cg + min_modify line quadratic + minimize ${etol} ${ftol} ${maxiter} ${maxiter} + reset_timestep 0 + undump mdcd +label end_minimise + +################ +#Timestep in ps# +################ +timestep ${ts} + +############## +#Restart file# +############## +restart 100000 restart.1 restart.2 + +################### +#Trajectory output# +################### +#dump xyz all atom 1000 silicon.lammpstrj + +if "${ntraj} > 0" then & + "dump 1 all dcd ${ntraj} trajectory.${run_no}.dcd" & + "dump_modify 1 unwrap yes" + +fix mom all momentum 1 linear 1 1 1 + +############################################################### +#Ensembles (0=nve,1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres)# +############################################################### +if "${md} > 0" then 'print "Setting up the ensembles"' & + 'if "${run_no} == 0" then "velocity all create ${temp_s} ${iseed0} mom yes dist gaussian"' & + 'if "${ens} == 0" then "fix nve all nve"' & + 'if "${ens} == 1" then "fix nvt all nvt temp ${temp_s} ${temp_f} ${trel} tchain 5"' & + 'if "${ens} == 2" then "fix npt all npt temp ${temp_s} ${temp_f} ${trel} ${npttype} ${pres} ${pres} ${prel} tchain 5 pchain 5 mtk yes"' & + 'if "${ens} == 3" then "fix nve all nve" "fix ber all temp/berendsen ${temp_s} ${temp_f} ${trel}"' & + 'if "${ens} == 4" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} tally yes zero yes"' & + 'if "${ens} == 5" then "fix nve all nve" "fix stoch all temp/csvr ${temp_s} ${temp_f} ${trel} ${iseed1}"' & + 'if "${ens} == 6" then "fix nve all nve" "fix stoch all temp/csld ${temp_s} ${temp_f} ${trel} ${iseed1}"' & + 'if "${ens} == 7" then "fix nve all nve" "fix vres all temp/rescale ${tscale} ${temp_s} ${temp_f} ${tmin} ${tmax}"' & + 'if "${ens} == 8" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes"' & + 'if "${ens} == 9" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes halfstep yes"' + +if "${md} > 0" then "print 'Doing Molecular dynamics'" & + "run ${nsteps}" & + "write_restart final_restart.${run_no}" + + diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon new file mode 100644 index 0000000000..8dda569157 --- /dev/null +++ b/examples/gjf/out.argon @@ -0,0 +1,249 @@ +LAMMPS (1 Feb 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +Reading data file ... + orthogonal box = (0 0 0) to (32.146 32.146 32.146) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 864 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +Setting up the ensembles +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) +Doing Molecular dynamics +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.94072 + ghost atom cutoff = 6.94072 + binsize = 3.47036, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.12 +Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes +Time Temp PotEng TotEng Press Volume CPU + 0 10 -56.207655 -55.09214 33.340921 33218.561 0 + 24 10.156356 -55.092888 -53.959932 339.40964 33218.561 0.082175482 + 48 9.6121006 -55.07262 -54.000376 344.56765 33218.561 0.19529325 + 72 9.8187467 -55.16687 -54.071574 318.85979 33218.561 0.29643488 + 96 9.5421385 -55.151229 -54.086789 322.8842 33218.561 0.38801357 + 120 10.295035 -55.12919 -53.980763 332.00171 33218.561 0.47607262 + 144 10.331608 -55.09907 -53.946563 339.28896 33218.561 0.57389224 + 168 10.154698 -55.058246 -53.925475 349.03253 33218.561 0.65481471 + 192 9.858198 -55.127583 -54.027886 330.09298 33218.561 0.74437734 + 216 9.6658918 -55.10812 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z$Miod94Gw0?3n-kzoRtsVuw$T>WKw(yS2>DoyyD2d`Jdw_-Q^DY=hYn-?yGa0 zExgjPy7-Et;OT#ko9{1lh+U!K_==^*QFPJ@$Aa6J9eaNNbCi5M&q1(F&Cz&!wPX0T z6^<__UU5A4;=g13t@#cTXVn~+y{>btmR{*->~h7Cch^5h`+v(E?4PJP+AOVc+;?N8 zBYXc9$0R8Rr|64|9fGXY9mV~t9N%QFbnG~K*>Tppe~x?BE_UD)Q+MQES?B05P8Io?%U>hM!a-I4K8tz-3qm5y%>uQ=X%_TLe-rwjn1>SJ&K literal 0 HcmV?d00001 diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 3f2ec20db0..0db60c14cf 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -98,6 +98,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : oflag = 0; tallyflag = 0; zeroflag = 0; + hsflag = 0; int iarg = 7; while (iarg < narg) { @@ -138,6 +139,14 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg+1],"yes") == 0) zeroflag = 1; else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; + } else if (strcmp(arg[iarg],"halfstep") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); + if (gjfflag == 0) error->all(FLERR,"GJF must be set"); + if (tallyflag == 0) error->warning(FLERR,"Careful, tally is untested"); + if (strcmp(arg[iarg+1],"no") == 0) hsflag = 0; + else if (strcmp(arg[iarg+1],"yes") == 0) hsflag = 1; + else error->all(FLERR,"Illegal fix langevin command"); + iarg += 2; } else error->all(FLERR,"Illegal fix langevin command"); } @@ -155,6 +164,8 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : flangevin = NULL; flangevin_allocated = 0; franprev = NULL; + wildcard = NULL; + lv = NULL; tforce = NULL; maxatom1 = maxatom2 = 0; @@ -163,6 +174,12 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { + int mem = 6*atom->nmax*sizeof(double); + if (hsflag) mem += 3*atom->nmax*sizeof(double); + + comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); + comm->maxexchange_fix += MAX(1000, mem); + nvalues = 3; grow_arrays(atom->nmax); atom->add_callback(0); @@ -174,6 +191,14 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : franprev[i][0] = 0.0; franprev[i][1] = 0.0; franprev[i][2] = 0.0; + wildcard[i][0] = 0.0; + wildcard[i][1] = 0.0; + wildcard[i][2] = 0.0; + if (hsflag) { + lv[i][0] = 0.0; + lv[i][1] = 0.0; + lv[i][2] = 0.0; + } } } @@ -194,6 +219,8 @@ FixLangevin::~FixLangevin() if (gjfflag) { memory->destroy(franprev); + memory->destroy(wildcard); + if (hsflag) memory->destroy(lv); atom->delete_callback(id,0); } } @@ -203,6 +230,8 @@ FixLangevin::~FixLangevin() int FixLangevin::setmask() { int mask = 0; + //if (gjfflag) mask |= INITIAL_INTEGRATE; + if (gjfflag) mask |= POST_INTEGRATE; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; mask |= END_OF_STEP; @@ -258,13 +287,11 @@ void FixLangevin::init() error->one(FLERR,"Fix langevin angmom requires extended particles"); } - // set force prefactors - if (!atom->rmass) { for (int i = 1; i <= atom->ntypes; i++) { gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v; gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / force->ftm2v; gfactor1[i] *= 1.0/ratio[i]; gfactor2[i] *= 1.0/sqrt(ratio[i]); @@ -277,7 +304,7 @@ void FixLangevin::init() if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; - if (gjfflag) gjffac = 1.0/(1.0+update->dt/2.0/t_period); + if (gjfflag) gjffac = 1.0/sqrt(1.0+update->dt/2.0/t_period); } @@ -292,6 +319,94 @@ void FixLangevin::setup(int vflag) post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } + if (gjfflag && hsflag) { + + double dt = update->dt; + + // update v of atoms in group + + double **v = atom->v; + double *rmass = atom->rmass; + int *type = atom->type; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double boltz = force->boltz; + double mvv2e = force->mvv2e; + double ftm2v = force->ftm2v; + + double gamma2; + + for (int i = 0; i < nlocal; i++) { + if (rmass) { + gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; + gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; + } else { + gamma2 = gfactor2[type[i]] * tsqrt; + } + + franprev[i][0] = gamma2*random->gaussian(); + franprev[i][1] = gamma2*random->gaussian(); + franprev[i][2] = gamma2*random->gaussian(); + wildcard[i][0] = v[i][0]; + wildcard[i][1] = v[i][1]; + wildcard[i][2] = v[i][2]; + } + } +} + +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +void FixLangevin::post_integrate() +{ + double dtfm; + double dt = update->dt; + double dtf = 0.5 * dt * force->ftm2v; + + // update v of atoms in group + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + 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; + + if (rmass) { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / rmass[i]; + x[i][0] += -dt * v[i][0]; + x[i][1] += -dt * v[i][1]; + x[i][2] += -dt * v[i][2]; + v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); + v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); + v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); + x[i][0] += gjffac * dt * v[i][0]; + x[i][1] += gjffac * dt * v[i][1]; + x[i][2] += gjffac * dt * v[i][2]; + } + + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = dtf / mass[type[i]]; + x[i][0] += -dt * v[i][0]; + x[i][1] += -dt * v[i][1]; + x[i][2] += -dt * v[i][2]; + v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); + v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); + v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); + x[i][0] += gjffac * dt * v[i][0]; + x[i][1] += gjffac * dt * v[i][1]; + x[i][2] += gjffac * dt * v[i][2]; + } + } } /* ---------------------------------------------------------------------- */ @@ -477,9 +592,8 @@ void FixLangevin::post_force_templated() // sum random force over all atoms in group // subtract sum/count from each atom in group - double fdrag[3],fran[3],fsum[3],fsumall[3]; + double fdrag[3],fran[3],fsum[3],fsumall[3], rantemp[3]; bigint count; - double fswap; double boltz = force->boltz; double dt = update->dt; @@ -513,7 +627,7 @@ void FixLangevin::post_force_templated() if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; + gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; gamma1 *= 1.0/ratio[type[i]]; gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; } else { @@ -521,9 +635,9 @@ void FixLangevin::post_force_templated() gamma2 = gfactor2[type[i]] * tsqrt; } - fran[0] = gamma2*(random->uniform()-0.5); - fran[1] = gamma2*(random->uniform()-0.5); - fran[2] = gamma2*(random->uniform()-0.5); + fran[0] = gamma2*random->gaussian(); + fran[1] = gamma2*random->gaussian(); + fran[2] = gamma2*random->gaussian(); if (Tp_BIAS) { temperature->remove_bias(i,v[i]); @@ -541,25 +655,20 @@ void FixLangevin::post_force_templated() } if (Tp_GJF) { - fswap = 0.5*(fran[0]+franprev[i][0]); - franprev[i][0] = fran[0]; - fran[0] = fswap; - fswap = 0.5*(fran[1]+franprev[i][1]); - franprev[i][1] = fran[1]; - fran[1] = fswap; - fswap = 0.5*(fran[2]+franprev[i][2]); - franprev[i][2] = fran[2]; - fran[2] = fswap; - - fdrag[0] *= gjffac; - fdrag[1] *= gjffac; - fdrag[2] *= gjffac; - fran[0] *= gjffac; - fran[1] *= gjffac; - fran[2] *= gjffac; - f[i][0] *= gjffac; - f[i][1] *= gjffac; - f[i][2] *= gjffac; + wildcard[i][0] = f[i][0]; + wildcard[i][1] = f[i][1]; + wildcard[i][2] = f[i][2]; + + rantemp[0] = fran[0]; + rantemp[1] = fran[1]; + rantemp[2] = fran[2]; + fran[0] = franprev[i][0]; + fran[1] = franprev[i][1]; + fran[2] = franprev[i][2]; + + fdrag[0] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; + fdrag[1] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; + fdrag[2] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; } f[i][0] += fdrag[0] + fran[0]; @@ -567,6 +676,11 @@ void FixLangevin::post_force_templated() f[i][2] += fdrag[2] + fran[2]; if (Tp_TALLY) { + if (Tp_GJF){ + fdrag[0] = gamma1*gjffac*v[i][0]; + fdrag[1] = gamma1*gjffac*v[i][1]; + fdrag[2] = gamma1*gjffac*v[i][2]; + } flangevin[i][0] = fdrag[0] + fran[0]; flangevin[i][1] = fdrag[1] + fran[1]; flangevin[i][2] = fdrag[2] + fran[2]; @@ -577,6 +691,19 @@ void FixLangevin::post_force_templated() fsum[1] += fran[1]; fsum[2] += fran[2]; } + + if (Tp_GJF) + { + franprev[i][0] = rantemp[0]; + franprev[i][1] = rantemp[1]; + franprev[i][2] = rantemp[2]; + + if (hsflag){ + lv[i][0] = v[i][0]; + lv[i][1] = v[i][1]; + lv[i][2] = v[i][2]; + } + } } } @@ -641,9 +768,9 @@ void FixLangevin::compute_target() input->variable->compute_atom(tvar,igroup,tforce,1,0); for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - if (tforce[i] < 0.0) - error->one(FLERR, - "Fix langevin variable returned negative temperature"); + if (tforce[i] < 0.0) + error->one(FLERR, + "Fix langevin variable returned negative temperature"); } modify->addstep_compute(update->ntimestep + 1); } @@ -756,20 +883,41 @@ void FixLangevin::angmom_thermostat() void FixLangevin::end_of_step() { - if (!tallyflag) return; + if (!tallyflag && !gjfflag) return; double **v = atom->v; + double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; energy_onestep = 0.0; - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + - flangevin[i][2]*v[i][2]; - - energy += energy_onestep*update->dt; + if (mask[i] & groupbit) { + if (gjfflag){ + f[i][0] = wildcard[i][0]; + f[i][1] = wildcard[i][1]; + f[i][2] = wildcard[i][2]; + wildcard[i][0] = v[i][0]; + wildcard[i][1] = v[i][1]; + wildcard[i][2] = v[i][2]; + if (hsflag){ + v[i][0] = lv[i][0]; + v[i][1] = lv[i][1]; + v[i][2] = lv[i][2]; + } + } + if (tallyflag && hsflag){ + energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] + + flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]); + } + else if (tallyflag){ + energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + + flangevin[i][2] * v[i][2]; + } + } + if (tallyflag) { + energy += energy_onestep * update->dt; + } } /* ---------------------------------------------------------------------- */ @@ -869,7 +1017,8 @@ void *FixLangevin::extract(const char *str, int &dim) double FixLangevin::memory_usage() { double bytes = 0.0; - if (gjfflag) bytes += atom->nmax*3 * sizeof(double); + if (gjfflag) bytes += atom->nmax*3*2 * sizeof(double); + if (gjfflag) if (hsflag) bytes += atom->nmax*3 * sizeof(double); if (tallyflag) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; @@ -882,6 +1031,8 @@ double FixLangevin::memory_usage() void FixLangevin::grow_arrays(int nmax) { memory->grow(franprev,nmax,3,"fix_langevin:franprev"); + memory->grow(wildcard,nmax,3,"fix_langevin:wildcard"); + if (hsflag) memory->grow(lv,nmax,3,"fix_langevin:lv"); } /* ---------------------------------------------------------------------- @@ -890,8 +1041,17 @@ void FixLangevin::grow_arrays(int nmax) void FixLangevin::copy_arrays(int i, int j, int /*delflag*/) { - for (int m = 0; m < nvalues; m++) - franprev[j][m] = franprev[i][m]; + franprev[j][0] = franprev[i][0]; + franprev[j][1] = franprev[i][1]; + franprev[j][2] = franprev[i][2]; + wildcard[j][0] = wildcard[i][0]; + wildcard[j][1] = wildcard[i][1]; + wildcard[j][2] = wildcard[i][2]; + if (hsflag) { + lv[j][0] = lv[i][0]; + lv[j][1] = lv[i][1]; + lv[j][2] = lv[i][2]; + } } /* ---------------------------------------------------------------------- @@ -900,8 +1060,19 @@ void FixLangevin::copy_arrays(int i, int j, int /*delflag*/) int FixLangevin::pack_exchange(int i, double *buf) { - for (int m = 0; m < nvalues; m++) buf[m] = franprev[i][m]; - return nvalues; + int n = 0; + buf[n++] = franprev[i][0]; + buf[n++] = franprev[i][1]; + buf[n++] = franprev[i][2]; + buf[n++] = wildcard[i][0]; + buf[n++] = wildcard[i][1]; + buf[n++] = wildcard[i][2]; + if (hsflag){ + buf[n++] = lv[i][0]; + buf[n++] = lv[i][1]; + buf[n++] = lv[i][2]; + } + return n; } /* ---------------------------------------------------------------------- @@ -910,6 +1081,17 @@ int FixLangevin::pack_exchange(int i, double *buf) int FixLangevin::unpack_exchange(int nlocal, double *buf) { - for (int m = 0; m < nvalues; m++) franprev[nlocal][m] = buf[m]; - return nvalues; + int n = 0; + franprev[nlocal][0] = buf[n++]; + franprev[nlocal][1] = buf[n++]; + franprev[nlocal][2] = buf[n++]; + wildcard[nlocal][0] = buf[n++]; + wildcard[nlocal][1] = buf[n++]; + wildcard[nlocal][2] = buf[n++]; + if (hsflag){ + lv[nlocal][0] = buf[n++]; + lv[nlocal][1] = buf[n++]; + lv[nlocal][2] = buf[n++]; + } + return n; } diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 4b5570ac2e..461d4e5140 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -31,6 +31,8 @@ class FixLangevin : public Fix { int setmask(); void init(); void setup(int); + //virtual void initial_integrate(int); + virtual void post_integrate(); virtual void post_force(int); void post_force_respa(int, int, int); virtual void end_of_step(); @@ -46,7 +48,7 @@ class FixLangevin : public Fix { int unpack_exchange(int, double *); protected: - int gjfflag,oflag,tallyflag,zeroflag,tbiasflag; + int gjfflag,oflag,tallyflag,zeroflag,tbiasflag,hsflag; int flangevin_allocated; double ascale; double t_start,t_stop,t_period,t_target; @@ -63,6 +65,9 @@ class FixLangevin : public Fix { double **flangevin; double *tforce; double **franprev; + double **lv; //lucas velocity or half-step velocity + double **wildcard; + int nvalues; char *id_temp; -- GitLab From e38072f365d40a915328b9656b0a27d5ac1ef4ed Mon Sep 17 00:00:00 2001 From: casievers Date: Fri, 19 Jul 2019 13:51:36 -0700 Subject: [PATCH 103/487] added lammps python example --- examples/python/gjf_python/argon.lmp | 886 +++++++++++++++++++++ examples/python/gjf_python/ff-argon.lmp | 20 + examples/python/gjf_python/gjf.py | 180 +++++ examples/python/gjf_python/lammps_tools.py | 78 ++ 4 files changed, 1164 insertions(+) create mode 100644 examples/python/gjf_python/argon.lmp create mode 100644 examples/python/gjf_python/ff-argon.lmp create mode 100644 examples/python/gjf_python/gjf.py create mode 100644 examples/python/gjf_python/lammps_tools.py diff --git a/examples/python/gjf_python/argon.lmp b/examples/python/gjf_python/argon.lmp new file mode 100644 index 0000000000..00214b4c54 --- /dev/null +++ b/examples/python/gjf_python/argon.lmp @@ -0,0 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diff --git a/examples/python/gjf_python/ff-argon.lmp b/examples/python/gjf_python/ff-argon.lmp new file mode 100644 index 0000000000..b6f7bc931a --- /dev/null +++ b/examples/python/gjf_python/ff-argon.lmp @@ -0,0 +1,20 @@ +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + diff --git a/examples/python/gjf_python/gjf.py b/examples/python/gjf_python/gjf.py new file mode 100644 index 0000000000..37fc28bb79 --- /dev/null +++ b/examples/python/gjf_python/gjf.py @@ -0,0 +1,180 @@ +"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019""" + +from mpi4py import MPI +from lammps import lammps +import lammps_tools as lt +import numpy as np + +comm = MPI.COMM_WORLD +rank = comm.Get_rank() + +""" LAMMPS VARIABLES """ + +# new file or restart +run_no = 0 + +# data files +infile = "argon.lmp" +restart_file = "final_restart.{}".format(run_no) +ff_file = "ff-argon.lmp" +outfile = "output.dat" + +# write final_restart +write_final_restart = False + +# random numbers +seed0 = 2357 +seed1 = 26588 +seed2 = 10669 + +# MD Parameters +# number of steps +nsteps = 50000 +# timestep +# dt = 0.001 +# starting simulation temp +temp_start = 10 +# final simulation temp +temp_final = 10 +# relaxation time +trel = 1 +# trajectory frequency +ntraj = 0 + +# Ensemble 0 = GJF u, 1 = GJF v, 2 = Nose-Hoover, 3 = Langevin, 4 = BDP (Currently all NVT) +ensemble = 0 + +# Output Parameters +nthermo = 200 +nout = int(nsteps / nthermo) # Important + +# output to screen and log file? +lammps_output = False +# Lammps Thermo +thermo = False + +python_output = True + +# Write output to file? +write_output = False + +if write_output is True: + data = open("{}".format(outfile), "w") + +if python_output is True: + if rank == 0: + print("dt, temp, ke, fke, pe, fpe") + +for j in range(20): + + # timestep + dt = 0.005*(j+1) + + if lammps_output is True: + lmp = lammps() + else: + lmp = lammps(cmdargs=["-screen", "none", "-log", "none"]) + + lmp.command("atom_style full") + lmp.command("units metal") + lmp.command("processors * * *") + lmp.command("neighbor 1 bin") + lmp.command("boundary p p p") + + if run_no is 0: + lmp.command("read_data {}".format(infile)) + else: + lmp.command("read_restart final_restart".format(run_no-1)) + + if thermo is True: + lmp.command("thermo_style custom time temp pe ke press vol cpu") + lmp.command("thermo {}".format(nthermo)) + lmp.command("thermo_modify flush yes") + + lmp.file("{}".format(ff_file)) + lmp.command("timestep {}".format(dt)) + + # get_per_atom_compute example with dim of two and within a group + # lmp.command("region rand block 5 20 5 20 5 20") + # lmp.command("group rand region rand") + # lmp.command("compute x rand property/atom x y") + # test = get_per_atom_compute(comm, lmp, "x", 2, group="rand") + + lmp.command("compute ke all ke/atom") + + lmp.command("compute pe all pe") + + if ntraj != 0: + lmp.command("dump 1 all dcd {} trajectory.dcd".format(ntraj)) + lmp.command("dump_modify 1 unwrap yes") + + if run_no == 0: + lmp.command("velocity all create {} {} mom yes dist gaussian".format(temp_start, seed0)) + lmp.command("fix nve all nve") + + if ensemble == 0: + # gjf u + lmp.command("fix lang all langevin {} {} {} {} gjf yes halfstep yes".format( + temp_start, temp_final, trel, seed1)) + elif ensemble == 1: + # gjf v + lmp.command("fix lang all langevin {} {} {} {} gjf yes".format( + temp_start, temp_final, trel, seed1)) + elif ensemble == 2: + # NH + lmp.command("fix nvt all nvt temp {} {} {}".format( + temp_start, temp_final, trel)) + elif ensemble == 3: + # lang + lmp.command("fix lang all langevin {} {} {} {} tally yes zero yes".format( + temp_start, temp_final, trel, seed1)) + elif ensemble == 4: + # BDP + lmp.command("fix stoch all temp/csvr {} {} {} {}".format( + temp_start, temp_final, trel, seed1)) + + natoms = lmp.extract_global("natoms", 0) + nlocal = lmp.extract_global("nlocal", 0) + ke_sum = lt.get_per_atom_compute(comm, lmp, "ke") + ke_2 = ke_sum**2 + pe_sum = 0 + pe_2 = 0 + temp_sum = 0 + + for i in range(nout): + nlocal = lmp.extract_global("nlocal", 0) + lmp.command("run {} pre no post no".format(nthermo)) + temp = lmp.extract_compute("thermo_temp", 0, 0) + ke = lt.get_per_atom_compute(comm, lmp, "ke") + pe = lmp.extract_compute("pe", 0, 0) + ke_sum += ke + ke_2 += ke**2 + pe_sum += pe + pe_2 += pe**2 + temp_sum += temp + + if python_output is True: + if rank == 0: + print("Time: {:.6f}, Temp: {:.6f}, KE: {:.6f}, PE: {:.6f}".format( + i*nthermo*dt, temp, ke.sum(), pe)) + + if write_final_restart is True: + lmp.command("write_restart {}".format(restart_file)) + + if rank == 0: + ke = ke_sum.sum() / (nout + 1) + fke = (np.sqrt((ke_2 - ke_sum ** 2 / (nout + 1)) / (nout + 1))).sum() + pe = pe_sum / nout + fpe = np.sqrt((pe_2 - pe_sum ** 2 / nout) / nout) + temp = temp_sum / nout + + if python_output is True: + print(dt, temp, ke, fke, pe, fpe) + + if write_output is True: + data.write("{:.6f} {:.6f} {:.6f} {:.6f} {:.6f} {:.6f}\n".format( + dt, temp, ke, fke, pe, fpe)) + data.flush() + +if write_output is True: + data.close() diff --git a/examples/python/gjf_python/lammps_tools.py b/examples/python/gjf_python/lammps_tools.py new file mode 100644 index 0000000000..f9f25eaa28 --- /dev/null +++ b/examples/python/gjf_python/lammps_tools.py @@ -0,0 +1,78 @@ +"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019""" + +from mpi4py import MPI +import numpy as np +import ctypes as ctypes + +""" USEFULL LAMMPS FUNCTION """ + + +def get_nlocal(lmp): + + nlocal = lmp.extract_global("nlocal", 0) + + return nlocal + + +def get_aid(lmp, group=None): + + if group is None: + c_aid = lmp.extract_atom("id", 0) + ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_int32 * get_nlocal(lmp))) + aid = np.frombuffer(ptr.contents, dtype=np.int32) + else: + try: + c_aid = lmp.extract_variable("aid", group, 1) + ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_double * get_nlocal(lmp))) + aid = np.frombuffer(ptr.contents, dtype=np.double) + except ValueError: + lmp.command("variable aid atom id") + aid = get_aid(lmp, group) + + return aid + + +def get_per_atom_compute(comm, lmp, name, dim=1, dtype="double", group=None): + laid = get_aid(lmp, group) + nlocal = get_nlocal(lmp) + ngroup = comm.allgather(laid) + type = dim + if dim > 1: + type = 2 + for array in ngroup: + try: + aid = np.concatenate((aid, array)) + except UnboundLocalError: + aid = array + if dtype == "double": + mem_type = ctypes.c_double + elif dtype == "integer": + mem_type = ctypes.c_int + elif dtype == "bigint": + mem_type = ctypes.c_int32 + else: + print("{} not implemented".format(dtype)) + return + + tmp = lmp.extract_compute(name, 1, type) + if type == 1: + ptr = ctypes.cast(tmp, ctypes.POINTER(mem_type * nlocal)) + else: + ptr = ctypes.cast(tmp[0], ctypes.POINTER(mem_type * nlocal * dim)) + lcompute = comm.allgather(np.frombuffer(ptr.contents).reshape((-1, dim))) + for array in lcompute: + try: + compute = np.concatenate((compute, array)) + except UnboundLocalError: + compute = array + + aid = np.expand_dims(aid, axis=1) + + compute = np.concatenate((aid, compute), axis=-1) + compute = compute[compute[..., 0] != 0] + compute = compute[compute[..., 0].argsort()][..., 1:] + + if dim == 1: + compute = np.squeeze(compute, axis=-1) + + return compute \ No newline at end of file -- GitLab From e0454ce5809dac84d953d4ea1349546d6ce6c9c4 Mon Sep 17 00:00:00 2001 From: casievers Date: Fri, 19 Jul 2019 17:21:01 -0700 Subject: [PATCH 104/487] updated gjf in fix_langevin --- src/fix_langevin.cpp | 39 +++++++++++---------------------------- src/fix_langevin.h | 2 +- 2 files changed, 12 insertions(+), 29 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 0db60c14cf..e530a4615d 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -174,11 +174,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { - int mem = 6*atom->nmax*sizeof(double); - if (hsflag) mem += 3*atom->nmax*sizeof(double); - - comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); - comm->maxexchange_fix += MAX(1000, mem); + //int mem = 6*atom->nmax*sizeof(double); + //if (hsflag) mem += 3*atom->nmax*sizeof(double); +// + //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); + //comm->maxexchange_fix += MAX(1000, mem); nvalues = 3; grow_arrays(atom->nmax); @@ -230,7 +230,6 @@ FixLangevin::~FixLangevin() int FixLangevin::setmask() { int mask = 0; - //if (gjfflag) mask |= INITIAL_INTEGRATE; if (gjfflag) mask |= POST_INTEGRATE; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; @@ -319,35 +318,19 @@ void FixLangevin::setup(int vflag) post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } - if (gjfflag && hsflag) { + if (gjfflag) { - double dt = update->dt; // update v of atoms in group - - double **v = atom->v; - double *rmass = atom->rmass; - int *type = atom->type; + double ** v = atom->v; + double **f = atom->f; int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; - double boltz = force->boltz; - double mvv2e = force->mvv2e; - double ftm2v = force->ftm2v; - - double gamma2; - for (int i = 0; i < nlocal; i++) { - if (rmass) { - gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; - gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; - } else { - gamma2 = gfactor2[type[i]] * tsqrt; - } - - franprev[i][0] = gamma2*random->gaussian(); - franprev[i][1] = gamma2*random->gaussian(); - franprev[i][2] = gamma2*random->gaussian(); + f[i][0] = wildcard[i][0]; + f[i][1] = wildcard[i][1]; + f[i][2] = wildcard[i][2]; wildcard[i][0] = v[i][0]; wildcard[i][1] = v[i][1]; wildcard[i][2] = v[i][2]; diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 461d4e5140..888734de04 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -65,7 +65,7 @@ class FixLangevin : public Fix { double **flangevin; double *tforce; double **franprev; - double **lv; //lucas velocity or half-step velocity + double **lv; //2GJ velocity or half-step velocity double **wildcard; int nvalues; -- GitLab From f4da63287042207967a76897717eb3712925ff32 Mon Sep 17 00:00:00 2001 From: casievers Date: Mon, 22 Jul 2019 13:48:02 -0700 Subject: [PATCH 105/487] recent change to gjf tally (not working) --- examples/gjf/out.argon | 249 ---------------------------------- examples/gjf/trajectory.0.dcd | Bin 439092 -> 0 bytes src/fix_langevin.cpp | 7 +- 3 files changed, 6 insertions(+), 250 deletions(-) delete mode 100644 examples/gjf/out.argon delete mode 100644 examples/gjf/trajectory.0.dcd diff --git a/examples/gjf/out.argon b/examples/gjf/out.argon deleted file mode 100644 index 8dda569157..0000000000 --- a/examples/gjf/out.argon +++ /dev/null @@ -1,249 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Reading data file ... - orthogonal box = (0 0 0) to (32.146 32.146 32.146) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 864 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -Setting up the ensembles -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -WARNING: Careful, tally is untested (src/fix_langevin.cpp:145) -Doing Molecular dynamics -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.94072 - ghost atom cutoff = 6.94072 - binsize = 3.47036, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cubic, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.12 -Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes -Time Temp PotEng TotEng Press Volume CPU - 0 10 -56.207655 -55.09214 33.340921 33218.561 0 - 24 10.156356 -55.092888 -53.959932 339.40964 33218.561 0.082175482 - 48 9.6121006 -55.07262 -54.000376 344.56765 33218.561 0.19529325 - 72 9.8187467 -55.16687 -54.071574 318.85979 33218.561 0.29643488 - 96 9.5421385 -55.151229 -54.086789 322.8842 33218.561 0.38801357 - 120 10.295035 -55.12919 -53.980763 332.00171 33218.561 0.47607262 - 144 10.331608 -55.09907 -53.946563 339.28896 33218.561 0.57389224 - 168 10.154698 -55.058246 -53.925475 349.03253 33218.561 0.65481471 - 192 9.858198 -55.127583 -54.027886 330.09298 33218.561 0.74437734 - 216 9.6658918 -55.10812 -54.029875 334.28383 33218.561 0.8278495 - 240 9.6801591 -55.102386 -54.02255 336.27242 33218.561 0.91167379 - 264 10.685658 -55.046238 -53.854237 355.0448 33218.561 1.0023789 - 288 10.387727 -55.08427 -53.925504 343.87247 33218.561 1.0960371 - 312 10.231132 -55.120428 -53.97913 333.22463 33218.561 1.2382998 - 336 10.20896 -55.075142 -53.936317 344.88438 33218.561 1.3420489 - 360 9.7876538 -55.165008 -54.07318 319.14962 33218.561 1.42782 - 384 9.9872551 -55.13881 -54.024717 327.82471 33218.561 1.5417666 - 408 9.5362734 -55.063733 -53.999947 346.50545 33218.561 1.6328366 - 432 10.262638 -55.126608 -53.981796 332.16342 33218.561 1.7242996 - 456 9.9228239 -55.122119 -54.015214 332.26261 33218.561 1.8124888 - 480 9.7026324 -55.17057 -54.088227 317.84818 33218.561 1.900233 - 504 10.028762 -55.082465 -53.963741 343.04257 33218.561 1.989605 - 528 9.8227851 -55.121222 -54.025476 332.42857 33218.561 2.0708802 - 552 10.208672 -55.100242 -53.961449 338.68109 33218.561 2.1527217 - 576 10.180849 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936 10.28639 -55.093317 -53.945855 340.61244 33218.561 3.5764735 - 960 9.8028822 -55.078802 -53.985276 343.5904 33218.561 3.7056267 - 984 10.492755 -55.121321 -53.950839 334.62697 33218.561 3.8055611 - 1008 10.621569 -55.088588 -53.903736 343.33166 33218.561 3.9144807 - 1032 10.006729 -55.113459 -53.997193 334.43025 33218.561 4.0189888 - 1056 10.099853 -55.068035 -53.941381 347.42158 33218.561 4.1391664 - 1080 10.254232 -55.066685 -53.92281 347.15777 33218.561 4.2443953 - 1104 9.9495142 -55.13686 -54.026977 327.63107 33218.561 4.3368342 - 1128 10.377108 -55.08846 -53.930878 344.13083 33218.561 4.4287748 - 1152 10.036981 -55.114643 -53.995003 334.88053 33218.561 4.526868 - 1176 10.144779 -55.097125 -53.965459 339.698 33218.561 4.6614049 - 1200 10.075844 -55.14695 -54.022974 326.05911 33218.561 4.799835 - 1224 10.183695 -55.121716 -53.98571 332.75772 33218.561 4.8908897 - 1248 10.581369 -55.027954 -53.847587 359.06251 33218.561 4.9839788 - 1272 10.158269 -55.105173 -53.972003 337.52964 33218.561 5.0918646 - 1296 9.8776072 -55.064085 -53.962223 347.15648 33218.561 5.2291209 - 1320 10.38161 -55.118366 -53.960282 335.17767 33218.561 5.3570446 - 1344 9.9528146 -55.141937 -54.031685 326.27117 33218.561 5.4584705 - 1368 9.8024326 -55.117808 -54.024332 332.99835 33218.561 5.5557818 - 1392 10.35447 -55.110235 -53.955179 336.80412 33218.561 5.6467392 - 1416 10.199061 -55.105641 -53.96792 337.36785 33218.561 5.7476527 - 1440 9.6868779 -55.087316 -54.00673 340.9166 33218.561 5.8432207 - 1464 10.093238 -55.049436 -53.92352 352.27563 33218.561 5.9471521 - 1488 9.7578808 -55.123935 -54.035429 329.93926 33218.561 6.0495014 - 1512 10.099979 -55.205426 -54.078758 309.26166 33218.561 6.1612976 - 1536 10.172944 -55.087106 -53.952299 342.93395 33218.561 6.2506202 - 1560 10.51771 -55.107635 -53.934369 340.1967 33218.561 6.3379856 - 1584 10.044994 -55.101362 -53.980828 339.03163 33218.561 6.4362567 - 1608 9.624758 -55.146246 -54.07259 324.32486 33218.561 6.5385845 - 1632 9.9135215 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11.369001 - 2688 10.232537 -55.120614 -53.979159 333.35087 33218.561 11.464652 - 2712 10.032526 -55.094761 -53.975618 339.97984 33218.561 11.559387 - 2736 9.8791 -55.121998 -54.01997 332.32556 33218.561 11.649679 - 2760 9.891483 -55.120919 -54.017509 331.32614 33218.561 11.742604 - 2784 10.201053 -55.165525 -54.027582 320.39272 33218.561 11.85274 - 2808 10.238648 -55.096449 -53.954312 340.06316 33218.561 11.939782 - 2832 9.8692851 -55.068632 -53.967699 346.77535 33218.561 12.036655 - 2856 10.179976 -55.128413 -53.992822 331.5662 33218.561 12.123227 - 2880 9.7656315 -55.1468 -54.057429 324.02612 33218.561 12.213117 - 2904 9.7991628 -55.049191 -53.95608 352.45738 33218.561 12.326761 - 2928 10.581767 -55.093293 -53.912881 341.37292 33218.561 12.417633 - 2952 10.546144 -55.07452 -53.898081 347.02025 33218.561 12.52701 - 2976 9.8306008 -55.14762 -54.051002 323.45715 33218.561 12.633522 - 3000 10.033532 -55.076433 -53.957178 345.36812 33218.561 12.72627 - 3024 10.046266 -55.085775 -53.965099 342.47786 33218.561 12.816242 - 3048 10.176777 -55.133013 -53.997778 329.04144 33218.561 12.903175 - 3072 9.9778064 -55.143787 -54.030748 326.75284 33218.561 13.014329 - 3096 10.516223 -55.110144 -53.937043 336.802 33218.561 13.104673 - 3120 9.6561157 -55.138699 -54.061544 325.6652 33218.561 13.207371 - 3144 10.237043 -55.060968 -53.91901 349.44011 33218.561 13.303442 - 3168 9.9704264 -55.123073 -54.010857 332.19725 33218.561 13.391877 - 3192 10.493307 -55.144402 -53.973858 327.15485 33218.561 13.482857 - 3216 10.022171 -55.141782 -54.023794 326.08249 33218.561 13.574484 - 3240 9.6957248 -55.137865 -54.056292 326.04858 33218.561 13.671408 - 3264 9.9685299 -55.124301 -54.012297 331.9015 33218.561 13.760186 - 3288 10.413707 -55.153604 -53.99194 324.32939 33218.561 13.877604 - 3312 10.022953 -55.103422 -53.985346 337.52066 33218.561 13.977562 - 3336 10.044478 -55.110297 -53.98982 334.48379 33218.561 14.065563 - 3360 9.8593734 -55.130623 -54.030795 327.71748 33218.561 14.15952 - 3384 9.9269422 -55.107979 -54.000613 335.18173 33218.561 14.258064 - 3408 10.288049 -55.092276 -53.944629 340.71484 33218.561 14.36211 - 3432 9.9702156 -55.08732 -53.975128 341.72171 33218.561 14.452123 - 3456 10.246178 -55.091669 -53.948692 341.62844 33218.561 14.555775 - 3480 10.559292 -55.086917 -53.909012 343.70626 33218.561 14.645718 - 3504 10.652207 -55.050897 -53.862628 354.46979 33218.561 14.797422 - 3528 9.9835266 -55.0557 -53.942023 350.74747 33218.561 14.895716 - 3552 10.240934 -55.123217 -53.980825 332.26434 33218.561 15.023796 - 3576 10.406519 -55.093536 -53.932674 341.54029 33218.561 15.203252 - 3600 10.406733 -55.095168 -53.934282 341.22192 33218.561 15.303986 - 3624 9.9877484 -55.154231 -54.040083 323.55633 33218.561 15.398883 - 3648 10.391829 -55.110208 -53.950984 337.09219 33218.561 15.49042 - 3672 10.368995 -55.069591 -53.912914 346.82649 33218.561 15.582259 - 3696 10.362939 -55.109012 -53.953011 337.32216 33218.561 15.679316 - 3720 10.465254 -55.136214 -53.968799 331.22288 33218.561 15.773303 - 3744 9.8238226 -55.10114 -54.005278 338.12616 33218.561 15.86905 - 3768 10.205504 -55.101263 -53.962824 339.04196 33218.561 15.960072 - 3792 9.9589987 -55.118883 -54.007942 332.84318 33218.561 16.047055 - 3816 10.253382 -55.117513 -53.973732 334.42101 33218.561 16.148412 - 3840 10.262393 -55.069549 -53.924764 349.084 33218.561 16.235391 - 3864 9.7367167 -55.078288 -53.992142 342.48207 33218.561 16.329112 - 3888 10.171202 -55.134701 -54.000088 329.5847 33218.561 16.415353 - 3912 10.01925 -55.145139 -54.027477 326.65074 33218.561 16.526334 - 3936 10.053638 -55.038151 -53.916653 355.74893 33218.561 16.618524 - 3960 10.044055 -55.058382 -53.937953 349.01834 33218.561 16.712577 - 3984 10.382422 -55.099216 -53.941041 339.28099 33218.561 16.79941 - 4008 9.97927 -55.09284 -53.979637 339.07225 33218.561 16.904198 - 4032 9.6782319 -55.126143 -54.046522 329.0201 33218.561 16.991454 - 4056 9.6593809 -55.123677 -54.046159 329.89833 33218.561 17.097172 - 4080 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z$Miod94Gw0?3n-kzoRtsVuw$T>WKw(yS2>DoyyD2d`Jdw_-Q^DY=hYn-?yGa0 zExgjPy7-Et;OT#ko9{1lh+U!K_==^*QFPJ@$Aa6J9eaNNbCi5M&q1(F&Cz&!wPX0T z6^<__UU5A4;=g13t@#cTXVn~+y{>btmR{*->~h7Cch^5h`+v(E?4PJP+AOVc+;?N8 zBYXc9$0R8Rr|64|9fGXY9mV~t9N%QFbnG~K*>Tppe~x?BE_UD)Q+MQES?B05P8Io?%U>hM!a-I4K8tz-3qm5y%>uQ=X%_TLe-rwjn1>SJ&K diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index e530a4615d..3aa8a8e6ff 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -659,11 +659,16 @@ void FixLangevin::post_force_templated() f[i][2] += fdrag[2] + fran[2]; if (Tp_TALLY) { - if (Tp_GJF){ + if (Tp_GJF && update->ntimestep != update->beginstep){ fdrag[0] = gamma1*gjffac*v[i][0]; fdrag[1] = gamma1*gjffac*v[i][1]; fdrag[2] = gamma1*gjffac*v[i][2]; } + else if (Tp_GJF && update->ntimestep == update->beginstep){ + fdrag[0] = 0.0; + fdrag[1] = 0.0; + fdrag[2] = 0.0; + } flangevin[i][0] = fdrag[0] + fran[0]; flangevin[i][1] = fdrag[1] + fran[1]; flangevin[i][2] = fdrag[2] + fran[2]; -- GitLab From 3ae8d5ea702eae92d1645608b2e75abcb119fcc6 Mon Sep 17 00:00:00 2001 From: casievers Date: Tue, 23 Jul 2019 18:41:31 -0700 Subject: [PATCH 106/487] debugging gjf tally --- src/fix_langevin.cpp | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 3aa8a8e6ff..33f5c3d2d9 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -660,9 +660,12 @@ void FixLangevin::post_force_templated() if (Tp_TALLY) { if (Tp_GJF && update->ntimestep != update->beginstep){ - fdrag[0] = gamma1*gjffac*v[i][0]; - fdrag[1] = gamma1*gjffac*v[i][1]; - fdrag[2] = gamma1*gjffac*v[i][2]; + fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; + fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; + fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; + fran[0] *= gjffac; + fran[1] *= gjffac; + fran[2] *= gjffac; } else if (Tp_GJF && update->ntimestep == update->beginstep){ fdrag[0] = 0.0; @@ -894,14 +897,8 @@ void FixLangevin::end_of_step() v[i][2] = lv[i][2]; } } - if (tallyflag && hsflag){ - energy_onestep += gjffac*(flangevin[i][0] * lv[i][0] + - flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]); - } - else if (tallyflag){ - energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + - flangevin[i][2] * v[i][2]; - } + energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + + flangevin[i][2] * v[i][2]; } if (tallyflag) { energy += energy_onestep * update->dt; @@ -977,8 +974,11 @@ double FixLangevin::compute_scalar() } // convert midstep energy back to previous fullstep energy - - double energy_me = energy - 0.5*energy_onestep*update->dt; + double energy_me; + if (gjfflag) + energy_me = energy - energy_onestep*update->dt; + else + energy_me = energy - 0.5*energy_onestep*update->dt; double energy_all; MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world); -- GitLab From b97e856bf29d87059a8236230ff5591af2748838 Mon Sep 17 00:00:00 2001 From: casievers Date: Wed, 24 Jul 2019 16:05:25 -0700 Subject: [PATCH 107/487] Tally works and example readmes addes --- examples/gjf/README.md | 13 +++++++++++++ examples/python/gjf_python/README.md | 18 ++++++++++++++++++ src/fix_langevin.cpp | 5 ----- 3 files changed, 31 insertions(+), 5 deletions(-) create mode 100644 examples/gjf/README.md create mode 100644 examples/python/gjf_python/README.md diff --git a/examples/gjf/README.md b/examples/gjf/README.md new file mode 100644 index 0000000000..e285ab8510 --- /dev/null +++ b/examples/gjf/README.md @@ -0,0 +1,13 @@ +# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON + +## GJF-2GJ THERMOSTAT + +This directory contains the ingredients to run an NVT simulation using the GJF-2GJ thermostat. + +Example: +``` +NP=4 #number of processors +mpirun -np $NP lmp_mpi -in.argon -out.argon +``` + +## Required LAMMPS packages: MOLECULE package diff --git a/examples/python/gjf_python/README.md b/examples/python/gjf_python/README.md new file mode 100644 index 0000000000..707289f02d --- /dev/null +++ b/examples/python/gjf_python/README.md @@ -0,0 +1,18 @@ +# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON + +## GJF-2GJ THERMOSTAT + +This directory contains a python script to run NVT simulations using the GJF-2GJ thermostat. +The script will vary the timestep and write thermodynamic output to screen. +This script has True/False options to change how you would like to dump/write your output. + +Example: +``` +NP=4 #number of processors +mpirun -np $NP python gjf.py +``` + +## Required LAMMPS packages: MOLECULE package +## LAMMPS COMPILE MODE: SHLIB +## LAMMPS OPTIONAL INSTALL: make install-python +## Required Python packages: mpi4py diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 33f5c3d2d9..bfd170262e 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -174,11 +174,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { - //int mem = 6*atom->nmax*sizeof(double); - //if (hsflag) mem += 3*atom->nmax*sizeof(double); -// - //comm->maxexchange_fix = MAX(comm->maxexchange_fix, 0); - //comm->maxexchange_fix += MAX(1000, mem); nvalues = 3; grow_arrays(atom->nmax); -- GitLab From 13f4fe186be64b10ed387f716dcf6cfb91a904c7 Mon Sep 17 00:00:00 2001 From: casievers Date: Wed, 24 Jul 2019 16:30:02 -0700 Subject: [PATCH 108/487] Updated examples/gjf/README.md --- examples/gjf/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/gjf/README.md b/examples/gjf/README.md index e285ab8510..79ef4cd2e1 100644 --- a/examples/gjf/README.md +++ b/examples/gjf/README.md @@ -1,4 +1,4 @@ -# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON +# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE ## GJF-2GJ THERMOSTAT -- GitLab From 14d38596050af99f9b3bbeef49bf229b18031b41 Mon Sep 17 00:00:00 2001 From: casievers Date: Wed, 24 Jul 2019 20:08:00 -0700 Subject: [PATCH 109/487] Added GJF-2GJ authors --- src/fix_langevin.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index bfd170262e..ea0929a236 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -14,6 +14,8 @@ /* ---------------------------------------------------------------------- Contributing authors: Carolyn Phillips (U Mich), reservoir energy tally Aidan Thompson (SNL) GJF formulation + Charles Sievers (UC Davis) GJF-2GJ Implementation + Niels Gronbech-Jensen (UC Davis) GJF-2GJ Formulation ------------------------------------------------------------------------- */ #include -- GitLab From cc96ea1ded97f45f394bc9abec28b5e649a3368b Mon Sep 17 00:00:00 2001 From: casievers Date: Thu, 25 Jul 2019 15:23:01 -0700 Subject: [PATCH 110/487] added respa compatability, and simplified examples --- .gitignore | 3 + examples/gjf/README.md | 2 +- examples/gjf/in.argon | 162 -------------------------------------- examples/gjf/in.gjf.vfull | 23 ++++++ examples/gjf/in.gjf.vhalf | 23 ++++++ 5 files changed, 50 insertions(+), 163 deletions(-) delete mode 100644 examples/gjf/in.argon create mode 100644 examples/gjf/in.gjf.vfull create mode 100644 examples/gjf/in.gjf.vhalf diff --git a/.gitignore b/.gitignore index f9dda49da6..3e4ebcda98 100644 --- a/.gitignore +++ b/.gitignore @@ -43,3 +43,6 @@ Thumbs.db /Makefile /cmake_install.cmake /lmp + +#python example +/example/python/gjf_python diff --git a/examples/gjf/README.md b/examples/gjf/README.md index 79ef4cd2e1..e6886cb2dd 100644 --- a/examples/gjf/README.md +++ b/examples/gjf/README.md @@ -7,7 +7,7 @@ This directory contains the ingredients to run an NVT simulation using the GJF-2 Example: ``` NP=4 #number of processors -mpirun -np $NP lmp_mpi -in.argon -out.argon +mpirun -np $NP lmp_mpi -in.gjf.vhalf ``` ## Required LAMMPS packages: MOLECULE package diff --git a/examples/gjf/in.argon b/examples/gjf/in.argon deleted file mode 100644 index 271882c665..0000000000 --- a/examples/gjf/in.argon +++ /dev/null @@ -1,162 +0,0 @@ -###############################mm -# Atom style - charge/vdw/bonded# -################################# -atom_style full - -############################################## -#Units Metal : eV - ps - angstrom - bar# -# Real : kcal/mol - fs - angstrom - atm# -############################################## -units metal - -############ -#Run number# -############ -variable run_no equal 0 # is it a restart? -variable res_no equal ${run_no}-1 # restart file number - -####################################### -#Random Seeds and Domain Decomposition# -####################################### -variable iseed0 equal 2357 -variable iseed1 equal 26488 -variable iseed2 equal 10669 -processors * * * - -########### -#Data File# -########### -variable inpfile string argon.lmp -variable resfile string final_restart.${res_no} -variable ff_file string ff-argon.lmp - -########## -#Run Type# -########## -variable minimise equal 0 #Energy Minimization -variable md equal 1 #Plain MD - -############################### -#Molecular Dynamics Parameters# -############################### -variable run_no equal 0 # is it a restart? - -variable ens equal 9 # ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres, 7=stoch, 8=gjf) -variable ts equal 0.120 # simulation timestep (time units) -variable nequil equal 0 # number of equilibration steps -variable nsteps equal 200000 # number of MD steps -#variable nsteps equal 20 # number of MD steps - -variable temp_s equal 10 # starting temperature -variable temp_f equal 10 # final simulation temperature -variable trel equal 1 # thermostat relaxation time -variable tscale equal 1 # thermostat relaxation freq - vel rescaling only -variable deltat equal 1 # maximum temperature change - vel rescaling only - -variable npttype string iso # type of NPT (iso, aniso, tri, z...) -variable pres equal 1.01325 # pressure (NPT runs only) -variable prel equal 1.0 # barostat relaxation time - -neighbor 1 bin - -################### -#Output Parameters# -################### -variable ntraj equal 1000 # trajectory output frequency - all system -variable ntraj_s equal -100 # trajectory output frequency - solute only -variable nthermo equal 200 # thermodynamic data output frequency - -################################ -#Energy Minimization Parameters# -################################ -variable mtraj equal 1 # trajectory output frequency - all system -variable etol equal 1e-5 # % change in energy -variable ftol equal 1e-5 # max force threshold (force units) -variable maxiter equal 10000 # max # of iterations - -######################## -#3D Periodic Simulation# -######################## -boundary p p p - -############################# -#Reading the input structure# -############################# -if "${run_no} == 0" then "read_data ${inpfile}" else "read_restart ${resfile}" - -############# -#Force Field# -############# -include ${ff_file} - -###################### -#Thermodynamic Output# -###################### -variable str_basic string 'step time pe temp press' - -#MD ensemble (0=nve, 1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres) -variable str_ens string ' ' -if "${ens} == 0" then "variable str_ens string 'etotal'" -if "${ens} == 2" then "variable str_ens string 'vol pxx pyy pzz cella cellb cellc cellakpha cellbeta cellgamma'" - -#Variable for a gulp friend output -if "${ens} >= 0" then "thermo_style custom time temp pe etotal press vol cpu" & - "thermo ${nthermo}" & - "thermo_modify flush yes" - -##################### -#Energy Minimization# -##################### -if "${minimise} <= 0 || ${run_no} > 0" then "jump SELF end_minimise" - print "Doing CG minimisation" - dump mdcd all dcd ${mtraj} min.dcd - dump_modify mdcd unwrap yes - min_style cg - min_modify line quadratic - minimize ${etol} ${ftol} ${maxiter} ${maxiter} - reset_timestep 0 - undump mdcd -label end_minimise - -################ -#Timestep in ps# -################ -timestep ${ts} - -############## -#Restart file# -############## -restart 100000 restart.1 restart.2 - -################### -#Trajectory output# -################### -#dump xyz all atom 1000 silicon.lammpstrj - -if "${ntraj} > 0" then & - "dump 1 all dcd ${ntraj} trajectory.${run_no}.dcd" & - "dump_modify 1 unwrap yes" - -fix mom all momentum 1 linear 1 1 1 - -############################################################### -#Ensembles (0=nve,1=nvt, 2=npt, 3=ber, 4=lang, 5=stoc, 6=vres)# -############################################################### -if "${md} > 0" then 'print "Setting up the ensembles"' & - 'if "${run_no} == 0" then "velocity all create ${temp_s} ${iseed0} mom yes dist gaussian"' & - 'if "${ens} == 0" then "fix nve all nve"' & - 'if "${ens} == 1" then "fix nvt all nvt temp ${temp_s} ${temp_f} ${trel} tchain 5"' & - 'if "${ens} == 2" then "fix npt all npt temp ${temp_s} ${temp_f} ${trel} ${npttype} ${pres} ${pres} ${prel} tchain 5 pchain 5 mtk yes"' & - 'if "${ens} == 3" then "fix nve all nve" "fix ber all temp/berendsen ${temp_s} ${temp_f} ${trel}"' & - 'if "${ens} == 4" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} tally yes zero yes"' & - 'if "${ens} == 5" then "fix nve all nve" "fix stoch all temp/csvr ${temp_s} ${temp_f} ${trel} ${iseed1}"' & - 'if "${ens} == 6" then "fix nve all nve" "fix stoch all temp/csld ${temp_s} ${temp_f} ${trel} ${iseed1}"' & - 'if "${ens} == 7" then "fix nve all nve" "fix vres all temp/rescale ${tscale} ${temp_s} ${temp_f} ${tmin} ${tmax}"' & - 'if "${ens} == 8" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes"' & - 'if "${ens} == 9" then "fix nve all nve" "fix lang all langevin ${temp_s} ${temp_f} ${trel} ${iseed1} gjf yes halfstep yes"' - -if "${md} > 0" then "print 'Doing Molecular dynamics'" & - "run ${nsteps}" & - "write_restart final_restart.${run_no}" - - diff --git a/examples/gjf/in.gjf.vfull b/examples/gjf/in.gjf.vfull new file mode 100644 index 0000000000..19420e22ca --- /dev/null +++ b/examples/gjf/in.gjf.vfull @@ -0,0 +1,23 @@ +# GJF-2GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp + +include ff-argon.lmp + +velocity all create 10 2357 mom yes dist gaussian + +neighbor 1 bin + +timestep 0.1 + +fix nve all nve +fix lang all langevin 10 10 1 26488 gjf vfull + +thermo 200 +run 50000 + + diff --git a/examples/gjf/in.gjf.vhalf b/examples/gjf/in.gjf.vhalf new file mode 100644 index 0000000000..74e2089595 --- /dev/null +++ b/examples/gjf/in.gjf.vhalf @@ -0,0 +1,23 @@ +# GJF-2GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp + +include ff-argon.lmp + +velocity all create 10 2357 mom yes dist gaussian + +neighbor 1 bin + +timestep 0.1 + +fix nve all nve +fix lang all langevin 10 10 1 26488 gjf vhalf + +thermo 200 +run 50000 + + -- GitLab From 883f6d1e8d6eb18e7ab520a1a7845ec41f31607a Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 26 Jul 2019 09:06:43 -0600 Subject: [PATCH 111/487] Commit1 JT 072619 - corrected warnings in cg and lbfgs - removed unused variables in spin/dipole pair styles --- src/SPIN/min_spin_oso_cg.cpp | 6 ++++-- src/SPIN/min_spin_oso_lbfgs.cpp | 12 ++++++------ src/SPIN/min_spin_oso_lbfgs.h | 20 ++++++++++---------- src/SPIN/pair_spin_dipole_cut.cpp | 2 +- src/SPIN/pair_spin_dipole_long.cpp | 5 +---- 5 files changed, 22 insertions(+), 23 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 2bdc00d8ed..1c91fa1500 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -512,7 +512,8 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out) { for(int i = 0; i < 3; i++){ - out[i] *= 0.0; + //out[i] *= 0.0; + out[i] = 0.0; for(int j = 0; j < 3; j++) out[i] += *(m + 3 * j + i) * v[j]; } @@ -627,7 +628,8 @@ int MinSpinOSO_CG::awc(double der_phi_0, double phi_0, double der_phi_j, double double sigma = 0.9; if ((phi_j<=phi_0+eps*fabs(phi_0)) && - ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0)) + ((2.0*delta-1.0) * der_phi_0>=der_phi_j) && + (der_phi_j>=sigma*der_phi_0)) return 1; else return 0; diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index 6aaeb7ca23..b9315d706e 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -63,7 +63,7 @@ static const char cite_minstyle_spin_oso_lbfgs[] = /* ---------------------------------------------------------------------- */ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) : - Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL), sp_copy(NULL) + Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), rho(NULL), ds(NULL), dy(NULL), sp_copy(NULL) { if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs); nlocal_max = 0; @@ -345,7 +345,6 @@ void MinSpinOSO_LBFGS::calc_search_direction() double sq_global = 0.0; double yy_global = 0.0; double yr_global = 0.0; - double beta_global = 0.0; int m_index = local_iter % num_mem; // memory index int c_ind = 0; @@ -520,8 +519,6 @@ void MinSpinOSO_LBFGS::advance_spins() { int nlocal = atom->nlocal; double **sp = atom->sp; - double **fm = atom->fm; - double tdampx, tdampy, tdampz; double rot_mat[9]; // exponential of matrix made of search direction double s_new[3]; @@ -648,7 +645,8 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out) void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out) { for(int i = 0; i < 3; i++){ - out[i] *= 0.0; + //out[i] *= 0.0; + out[i] = 0.0; for(int j = 0; j < 3; j++) out[i] += *(m + 3 * j + i) * v[j]; } @@ -762,7 +760,9 @@ int MinSpinOSO_LBFGS::awc(double der_phi_0, double phi_0, double der_phi_j, doub double delta = 0.1; double sigma = 0.9; - if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0)) + if ((phi_j<=phi_0+eps*fabs(phi_0)) && + ((2.0*delta-1.0) * der_phi_0>=der_phi_j) && + (der_phi_j>=sigma*der_phi_0)) return 1; else return 0; diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h index 3071bacc35..204f6bf058 100644 --- a/src/SPIN/min_spin_oso_lbfgs.h +++ b/src/SPIN/min_spin_oso_lbfgs.h @@ -34,14 +34,13 @@ class MinSpinOSO_LBFGS: public Min { void reset_vectors(); int iterate(int); private: - int ireplica,nreplica; // for neb + int ireplica,nreplica; // for neb double *spvec; // variables for atomic dof, as 1d vector double *fmvec; // variables for atomic dof, as 1d vector - double *g_cur; // current gradient vector - double *g_old; // gradient vector at previous step + double *g_old; // gradient vector at previous step + double *g_cur; // current gradient vector double *p_s; // search direction vector - double **sp_copy; // copy of the spins - int local_iter; // for neb + int local_iter; // for neb int nlocal_max; // max value of nlocal (for size of lists) void advance_spins(); @@ -54,14 +53,15 @@ class MinSpinOSO_LBFGS: public Min { int awc(double, double, double, double); void make_step(double, double *); double max_torque(); - double der_e_cur; // current derivative along search dir. - double der_e_pr; // previous derivative along search dir. - int use_line_search; // use line search or not. + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. + int use_line_search; // use line search or not. double maxepsrot; - double **ds; // change in rotation matrix between two iterations, da - double **dy; // change in gradients between two iterations, dg double *rho; // estimation of curvature + double **ds; // change in rotation matrix between two iterations, da + double **dy; // change in gradients between two iterations, dg + double **sp_copy; // copy of the spins int num_mem; // number of stored steps bigint last_negative; }; diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index 4ff198488a..e6b9a59ad9 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -323,7 +323,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3]) { int j,jnum,itype,jtype,ntypes; - int *ilist,*jlist,*numneigh,**firstneigh; + int *jlist,*numneigh,**firstneigh; double rsq,rinv,r2inv,r3inv,local_cut2; double xi[3],rij[3],eij[3],spi[4],spj[4]; diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index e3575a6a07..febc6f924c 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -355,10 +355,9 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3]) { - //int i,j,jj,jnum,itype,jtype; int j,jj,jnum,itype,jtype,ntypes; int k,locflag; - int *ilist,*jlist,*numneigh,**firstneigh; + int *jlist,*numneigh,**firstneigh; double r,rinv,r2inv,rsq,grij,expm2,t,erfc; double local_cut2,pre1,pre2,pre3; double bij[4],xi[3],rij[3],eij[3],spi[4],spj[4]; @@ -368,7 +367,6 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3]) double **sp = atom->sp; double **fm_long = atom->fm_long; - ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -406,7 +404,6 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3]) // computation of the exchange interaction // loop over neighbors of atom i - //i = ilist[ii]; xi[0] = x[ii][0]; xi[1] = x[ii][1]; xi[2] = x[ii][2]; -- GitLab From 7e5c293a233b7f8e5b7095559452b92fb4c7eddd Mon Sep 17 00:00:00 2001 From: alxvov Date: Fri, 26 Jul 2019 16:30:38 +0000 Subject: [PATCH 112/487] delete comment. Add line option --- src/SPIN/min_spin_oso_cg.cpp | 1 - src/SPIN/min_spin_oso_lbfgs.cpp | 3 +-- src/min.cpp | 2 ++ 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 1c91fa1500..f95bffb947 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -512,7 +512,6 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out) { for(int i = 0; i < 3; i++){ - //out[i] *= 0.0; out[i] = 0.0; for(int j = 0; j < 3; j++) out[i] += *(m + 3 * j + i) * v[j]; diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index b9315d706e..ce459586bf 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -645,7 +645,6 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out) void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out) { for(int i = 0; i < 3; i++){ - //out[i] *= 0.0; out[i] = 0.0; for(int j = 0; j < 3; j++) out[i] += *(m + 3 * j + i) * v[j]; @@ -760,7 +759,7 @@ int MinSpinOSO_LBFGS::awc(double der_phi_0, double phi_0, double der_phi_j, doub double delta = 0.1; double sigma = 0.9; - if ((phi_j<=phi_0+eps*fabs(phi_0)) && + if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j) && (der_phi_j>=sigma*der_phi_0)) return 1; diff --git a/src/min.cpp b/src/min.cpp index 2a42a444a0..a903fa98d8 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -653,6 +653,8 @@ void Min::modify_params(int narg, char **arg) if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0; else if (strcmp(arg[iarg+1],"quadratic") == 0) linestyle = 1; else if (strcmp(arg[iarg+1],"forcezero") == 0) linestyle = 2; + else if (strcmp(arg[iarg+1],"spin_cubic") == 0) linestyle = 3; + else if (strcmp(arg[iarg+1],"spin_none") == 0) linestyle = 4; else error->all(FLERR,"Illegal min_modify command"); iarg += 2; } else { -- GitLab From c5b7a36eebe3f8a886c902d53d71486920ecea2d Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 26 Jul 2019 17:33:49 -0600 Subject: [PATCH 113/487] Commit JT 072619 - added a min_style option for norm type (euclidean or Max) - adapted and tested spin minimizers - adapted (net tested) regular minimizers --- src/SPIN/min_spin.cpp | 90 +++++-------------------------- src/SPIN/min_spin.h | 2 - src/SPIN/min_spin_oso_cg.cpp | 94 +++++++++++++-------------------- src/SPIN/min_spin_oso_cg.h | 72 ++++++++++++------------- src/SPIN/min_spin_oso_lbfgs.cpp | 61 ++++++++------------- src/SPIN/min_spin_oso_lbfgs.h | 74 +++++++++++++------------- src/min.cpp | 74 ++++++++++++++++++++++++++ src/min.h | 14 +++-- src/min_cg.cpp | 12 ++++- src/min_fire.cpp | 12 ++++- src/min_hftn.cpp | 4 ++ src/min_quickmin.cpp | 12 ++++- src/min_sd.cpp | 3 +- 13 files changed, 266 insertions(+), 258 deletions(-) diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index f56c9f0d96..d229927c29 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -119,7 +119,7 @@ void MinSpin::reset_vectors() int MinSpin::iterate(int maxiter) { bigint ntimestep; - double fmdotfm; + double fmdotfm,fmsq,fmsqall; int flag,flagall; for (int iter = 0; iter < maxiter; iter++) { @@ -166,8 +166,20 @@ int MinSpin::iterate(int maxiter) // magnetic torque tolerance criterion // sync across replicas if running multi-replica minimization + fmdotfm = fmsq = fmsqall = 0.0; if (update->ftol > 0.0) { - fmdotfm = max_torque(); + if (normstyle == 1) { // max torque norm + fmsq = max_torque(); + fmsqall = fmsq; + if (update->multireplica == 0) + MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld); + } else { // Euclidean torque norm + fmsq = total_torque(); + fmsqall = fmsq; + if (update->multireplica == 0) + MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld); + } + fmdotfm = fmsqall*fmsqall; if (update->multireplica == 0) { if (fmdotfm < update->ftol*update->ftol) return FTOL; } else { @@ -297,77 +309,3 @@ void MinSpin::advance_spins(double dts) // because no need for simplecticity } } - -/* ---------------------------------------------------------------------- - compute and return ||mag. torque||_2^2 -------------------------------------------------------------------------- */ - -double MinSpin::fmnorm_sqr() -{ - int nlocal = atom->nlocal; - double tx,ty,tz; - double **sp = atom->sp; - double **fm = atom->fm; - - // calc. magnetic torques - - double local_norm2_sqr = 0.0; - for (int i = 0; i < nlocal; i++) { - tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]); - ty = (fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]); - tz = (fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]); - - local_norm2_sqr += tx*tx + ty*ty + tz*tz; - } - - // no extra atom calc. for spins - - if (nextra_atom) - error->all(FLERR,"extra atom option not available yet"); - - double norm2_sqr = 0.0; - MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world); - - return norm2_sqr; -} - -/* ---------------------------------------------------------------------- - compute and return max_i||mag. torque_i||_2 -------------------------------------------------------------------------- */ - -double MinSpin::max_torque() -{ - double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall; - int nlocal = atom->nlocal; - double hbar = force->hplanck/MY_2PI; - double tx,ty,tz; - double **sp = atom->sp; - double **fm = atom->fm; - - fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; - for (int i = 0; i < nlocal; i++) { - tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1]; - ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2]; - tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0]; - fmsq = tx * tx + ty * ty + tz * tz; - fmaxsqone = MAX(fmaxsqone,fmsq); - } - - // finding max fm on this replica - - fmaxsqloc = fmaxsqone; - MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); - - // finding max fm over all replicas, if necessary - // this communicator would be invalid for multiprocess replicas - - fmaxsqall = fmaxsqloc; - if (update->multireplica == 1) { - fmaxsqall = fmaxsqloc; - MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } - - // multiply it by hbar so that units are in eV - - return sqrt(fmaxsqall) * hbar; -} diff --git a/src/SPIN/min_spin.h b/src/SPIN/min_spin.h index d6d49203d5..f2df81e58c 100644 --- a/src/SPIN/min_spin.h +++ b/src/SPIN/min_spin.h @@ -35,8 +35,6 @@ class MinSpin : public Min { int iterate(int); double evaluate_dt(); void advance_spins(double); - double fmnorm_sqr(); - double max_torque(); private: diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 1c91fa1500..16a95c5c02 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -29,6 +29,7 @@ #include "universe.h" #include "atom.h" #include "citeme.h" +#include "comm.h" #include "force.h" #include "update.h" #include "output.h" @@ -99,6 +100,13 @@ void MinSpinOSO_CG::init() Min::init(); + // warning if line_search combined to gneb + + if ((nreplica >= 1) && (linestyle != 4) && (comm->me == 0)) + error->warning(FLERR,"Line search incompatible gneb"); + + // set back use_line_search to 0 if more than one replica + if (linestyle == 3 && nreplica == 1){ use_line_search = 1; } @@ -175,7 +183,7 @@ int MinSpinOSO_CG::iterate(int maxiter) { int nlocal = atom->nlocal; bigint ntimestep; - double fmdotfm; + double fmdotfm,fmsq,fmsqall; int flag, flagall; double **sp = atom->sp; double der_e_cur_tmp = 0.0; @@ -261,8 +269,20 @@ int MinSpinOSO_CG::iterate(int maxiter) // magnetic torque tolerance criterion // sync across replicas if running multi-replica minimization + fmdotfm = fmsq = fmsqall = 0.0; if (update->ftol > 0.0) { - fmdotfm = max_torque(); + if (normstyle == 1) { // max torque norm + fmsq = max_torque(); + fmsqall = fmsq; + if (update->multireplica == 0) + MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld); + } else { // Euclidean torque norm + fmsq = total_torque(); + fmsqall = fmsq; + if (update->multireplica == 0) + MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld); + } + fmdotfm = fmsqall*fmsqall; if (update->multireplica == 0) { if (fmdotfm < update->ftol*update->ftol) return FTOL; } else { @@ -353,6 +373,7 @@ void MinSpinOSO_CG::calc_search_direction() MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,world); // Sum over all replicas. Good for GNEB. + if (nreplica > 1) { g2 = g2_global * factor; g2old = g2old_global * factor; @@ -361,7 +382,9 @@ void MinSpinOSO_CG::calc_search_direction() } if (fabs(g2_global) < 1.0e-60) beta = 0.0; else beta = g2_global / g2old_global; + // calculate conjugate direction + for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = (beta * p_s[i] - g_cur[i]) * factor; g_old[i] = g_cur[i] * factor; @@ -379,7 +402,7 @@ void MinSpinOSO_CG::advance_spins() { int nlocal = atom->nlocal; double **sp = atom->sp; - double rot_mat[9]; // exponential of matrix made of search direction + double rot_mat[9]; // exponential of matrix made of search direction double s_new[3]; // loop on all spins on proc. @@ -394,47 +417,6 @@ void MinSpinOSO_CG::advance_spins() } } -/* ---------------------------------------------------------------------- - compute and return max_i||mag. torque_i||_2 -------------------------------------------------------------------------- */ - -double MinSpinOSO_CG::max_torque() -{ - double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall; - int nlocal = atom->nlocal; - double factor; - double hbar = force->hplanck/MY_2PI; - - if (use_line_search) factor = 1.0; - else factor = hbar; - - // finding max fm on this proc. - - fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; - for (int i = 0; i < nlocal; i++) { - fmsq = 0.0; - for (int j = 0; j < 3; j++) - fmsq += g_cur[3 * i + j] * g_cur[3 * i + j]; - fmaxsqone = MAX(fmaxsqone,fmsq); - } - - // finding max fm on this replica - - fmaxsqloc = fmaxsqone; - MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); - - // finding max fm over all replicas, if necessary - // this communicator would be invalid for multiprocess replicas - - fmaxsqall = fmaxsqloc; - if (update->multireplica == 1) { - fmaxsqall = fmaxsqloc; - MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } - - return sqrt(fmaxsqall) * factor; -} - /* ---------------------------------------------------------------------- calculate 3x3 matrix exponential using Rodrigues' formula (R. Murray, Z. Li, and S. Shankar Sastry, @@ -456,15 +438,14 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) fabs(upp_tr[1]) < 1.0e-40 && fabs(upp_tr[2]) < 1.0e-40){ - // if upp_tr is zero, return unity matrix - for(int k = 0; k < 3; k++){ - for(int m = 0; m < 3; m++){ - if (m == k) - out[3 * k + m] = 1.0; - else - out[3 * k + m] = 0.0; + // if upp_tr is zero, return unity matrix + + for(int k = 0; k < 3; k++){ + for(int m = 0; m < 3; m++){ + if (m == k) out[3 * k + m] = 1.0; + else out[3 * k + m] = 0.0; + } } - } return; } @@ -512,13 +493,14 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out) { for(int i = 0; i < 3; i++){ - //out[i] *= 0.0; out[i] = 0.0; - for(int j = 0; j < 3; j++) - out[i] += *(m + 3 * j + i) * v[j]; + for(int j = 0; j < 3; j++) out[i] += *(m + 3 * j + i) * v[j]; } } +/* ---------------------------------------------------------------------- + advance spins +------------------------------------------------------------------------- */ void MinSpinOSO_CG::make_step(double c, double *energy_and_der) { @@ -586,7 +568,7 @@ int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index) } return 1; } - else{ + else { double r,f0,f1,df0,df1; r = b - a; f0 = eprevious; diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h index 41253f440f..30d9adf066 100644 --- a/src/SPIN/min_spin_oso_cg.h +++ b/src/SPIN/min_spin_oso_cg.h @@ -25,44 +25,44 @@ MinimizeStyle(spin_oso_cg, MinSpinOSO_CG) namespace LAMMPS_NS { class MinSpinOSO_CG: public Min { - public: - MinSpinOSO_CG(class LAMMPS *); - virtual ~MinSpinOSO_CG(); - void init(); - void setup_style(); - int modify_param(int, char **); - void reset_vectors(); - int iterate(int); - private: - double dt; // global timestep - double dts; // spin timestep - int ireplica,nreplica; // for neb - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector - double *g_old; // gradient vector at previous step - double *g_cur; // current gradient vector - double *p_s; // search direction vector - double **sp_copy; // copy of the spins - int local_iter; // for neb - int nlocal_max; // max value of nlocal (for size of lists) - double discrete_factor; // factor for spin timestep evaluation + public: + MinSpinOSO_CG(class LAMMPS *); + virtual ~MinSpinOSO_CG(); + void init(); + void setup_style(); + void reset_vectors(); + int modify_param(int, char **); + int iterate(int); - double evaluate_dt(); - void advance_spins(); - void calc_gradient(); - void calc_search_direction(); - double maximum_rotation(double *); - void vm3(const double *, const double *, double *); - void rodrigues_rotation(const double *, double *); - int calc_and_make_step(double, double, int); - int awc(double, double, double, double); - void make_step(double, double *); - double max_torque(); - double der_e_cur; // current derivative along search dir. - double der_e_pr; // previous derivative along search dir. - int use_line_search; // use line search or not. + private: + int local_iter; // for neb + int nlocal_max; // max value of nlocal (for size of lists) + int use_line_search; // use line search or not. + int ireplica,nreplica; // for neb + double dt; // global timestep + double dts; // spin timestep + double discrete_factor; // factor for spin timestep evaluation + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + double *g_old; // gradient vector at previous step + double *g_cur; // current gradient vector + double *p_s; // search direction vector + double **sp_copy; // copy of the spins - bigint last_negative; + void advance_spins(); + void calc_gradient(); + void calc_search_direction(); + void vm3(const double *, const double *, double *); + void rodrigues_rotation(const double *, double *); + void make_step(double, double *); + int calc_and_make_step(double, double, int); + int awc(double, double, double, double); + double evaluate_dt(); + double maximum_rotation(double *); + + bigint last_negative; }; } diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index b9315d706e..2913ef4101 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -26,9 +26,9 @@ #include #include #include "min_spin_oso_lbfgs.h" -#include "universe.h" #include "atom.h" #include "citeme.h" +#include "comm.h" #include "force.h" #include "update.h" #include "output.h" @@ -107,6 +107,13 @@ void MinSpinOSO_LBFGS::init() Min::init(); + // warning if line_search combined to gneb + + if ((nreplica >= 1) && (linestyle != 4) && (comm->me == 0)) + error->warning(FLERR,"Line search incompatible gneb"); + + // set back use_line_search to 0 if more than one replica + if (linestyle != 4 && nreplica == 1){ use_line_search = 1; } @@ -188,7 +195,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) { int nlocal = atom->nlocal; bigint ntimestep; - double fmdotfm; + double fmdotfm,fmsq,fmsqall; int flag, flagall; double **sp = atom->sp; double der_e_cur_tmp = 0.0; @@ -280,8 +287,20 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) // magnetic torque tolerance criterion // sync across replicas if running multi-replica minimization + fmdotfm = fmsq = fmsqall = 0.0; if (update->ftol > 0.0) { - fmdotfm = max_torque(); + if (normstyle == 1) { // max torque norm + fmsq = max_torque(); + fmsqall = fmsq; + if (update->multireplica == 0) + MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld); + } else { // Euclidean torque norm + fmsq = total_torque(); + fmsqall = fmsq; + if (update->multireplica == 0) + MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld); + } + fmdotfm = fmsqall*fmsqall; if (update->multireplica == 0) { if (fmdotfm < update->ftol*update->ftol) return FTOL; } else { @@ -534,42 +553,6 @@ void MinSpinOSO_LBFGS::advance_spins() } } -/* ---------------------------------------------------------------------- - compute and return max_i||mag. torque_i||_2 -------------------------------------------------------------------------- */ - -double MinSpinOSO_LBFGS::max_torque() -{ - double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall; - int nlocal = atom->nlocal; - - // finding max fm on this proc. - - fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0; - for (int i = 0; i < nlocal; i++) { - fmsq = 0.0; - for (int j = 0; j < 3; j++) - fmsq += g_cur[3 * i + j] * g_cur[3 * i + j]; - fmaxsqone = MAX(fmaxsqone,fmsq); - } - - // finding max fm on this replica - - fmaxsqloc = fmaxsqone; - MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world); - - // finding max fm over all replicas, if necessary - // this communicator would be invalid for multiprocess replicas - - fmaxsqall = fmaxsqloc; - if (update->multireplica == 1) { - fmaxsqall = fmaxsqloc; - MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } - - return sqrt(fmaxsqall); -} - /* ---------------------------------------------------------------------- calculate 3x3 matrix exponential using Rodrigues' formula (R. Murray, Z. Li, and S. Shankar Sastry, diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h index 204f6bf058..9bd36afa8b 100644 --- a/src/SPIN/min_spin_oso_lbfgs.h +++ b/src/SPIN/min_spin_oso_lbfgs.h @@ -25,45 +25,45 @@ MinimizeStyle(spin_oso_lbfgs, MinSpinOSO_LBFGS) namespace LAMMPS_NS { class MinSpinOSO_LBFGS: public Min { - public: - MinSpinOSO_LBFGS(class LAMMPS *); - virtual ~MinSpinOSO_LBFGS(); - void init(); - void setup_style(); - int modify_param(int, char **); - void reset_vectors(); - int iterate(int); - private: - int ireplica,nreplica; // for neb - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector - double *g_old; // gradient vector at previous step - double *g_cur; // current gradient vector - double *p_s; // search direction vector - int local_iter; // for neb - int nlocal_max; // max value of nlocal (for size of lists) + public: + MinSpinOSO_LBFGS(class LAMMPS *); + virtual ~MinSpinOSO_LBFGS(); + void init(); + void setup_style(); + int modify_param(int, char **); + void reset_vectors(); + int iterate(int); - void advance_spins(); - void calc_gradient(); - void calc_search_direction(); - double maximum_rotation(double *); - void vm3(const double *, const double *, double *); - void rodrigues_rotation(const double *, double *); - int calc_and_make_step(double, double, int); - int awc(double, double, double, double); - void make_step(double, double *); - double max_torque(); - double der_e_cur; // current derivative along search dir. - double der_e_pr; // previous derivative along search dir. - int use_line_search; // use line search or not. - double maxepsrot; + private: + int local_iter; // for neb + int use_line_search; // use line search or not. + int nlocal_max; // max value of nlocal (for size of lists) + int ireplica,nreplica; // for neb + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. + double maxepsrot; + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + double *g_old; // gradient vector at previous step + double *g_cur; // current gradient vector + double *p_s; // search direction vector - double *rho; // estimation of curvature - double **ds; // change in rotation matrix between two iterations, da - double **dy; // change in gradients between two iterations, dg - double **sp_copy; // copy of the spins - int num_mem; // number of stored steps - bigint last_negative; + void advance_spins(); + void calc_gradient(); + void calc_search_direction(); + void vm3(const double *, const double *, double *); + void rodrigues_rotation(const double *, double *); + void make_step(double, double *); + int calc_and_make_step(double, double, int); + int awc(double, double, double, double); + double maximum_rotation(double *); + + double *rho; // estimation of curvature + double **ds; // change in rotation matrix between two iterations, da + double **dy; // change in gradients between two iterations, dg + double **sp_copy; // copy of the spins + int num_mem; // number of stored steps + bigint last_negative; }; } diff --git a/src/min.cpp b/src/min.cpp index 2a42a444a0..e476b1abc8 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -42,10 +42,12 @@ #include "output.h" #include "thermo.h" #include "timer.h" +#include "math_const.h" #include "memory.h" #include "error.h" using namespace LAMMPS_NS; +using namespace MathConst; /* ---------------------------------------------------------------------- */ @@ -54,6 +56,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp) dmax = 0.1; searchflag = 0; linestyle = 1; + normstyle = 0; elist_global = elist_atom = NULL; vlist_global = vlist_atom = NULL; @@ -653,6 +656,14 @@ void Min::modify_params(int narg, char **arg) if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0; else if (strcmp(arg[iarg+1],"quadratic") == 0) linestyle = 1; else if (strcmp(arg[iarg+1],"forcezero") == 0) linestyle = 2; + else if (strcmp(arg[iarg+1],"spin_cubic") == 0) linestyle = 3; + else if (strcmp(arg[iarg+1],"spin_none") == 0) linestyle = 4; + else error->all(FLERR,"Illegal min_modify command"); + iarg += 2; + } else if (strcmp(arg[iarg],"norm") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command"); + if (strcmp(arg[iarg+1],"euclidean") == 0) normstyle = 0; + else if (strcmp(arg[iarg+1],"max") == 0) normstyle = 1; else error->all(FLERR,"Illegal min_modify command"); iarg += 2; } else { @@ -816,6 +827,69 @@ double Min::fnorm_inf() return norm_inf; } +/* ---------------------------------------------------------------------- + compute and return sum_i||mag. torque_i||_2 (in eV) +------------------------------------------------------------------------- */ + +double Min::total_torque() +{ + double fmsq,ftotsqone,ftotsqall; + int nlocal = atom->nlocal; + double hbar = force->hplanck/MY_2PI; + double tx,ty,tz; + double **sp = atom->sp; + double **fm = atom->fm; + + fmsq = ftotsqone = ftotsqall = 0.0; + for (int i = 0; i < nlocal; i++) { + tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1]; + ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2]; + tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0]; + fmsq = tx * tx + ty * ty + tz * tz; + ftotsqone += fmsq; + } + + // summing all fmsqtot on this replica + + MPI_Allreduce(&ftotsqone,&ftotsqall,1,MPI_DOUBLE,MPI_SUM,world); + + // multiply it by hbar so that units are in eV + + return sqrt(ftotsqall) * hbar; +} + +/* ---------------------------------------------------------------------- + compute and return max_i ||mag. torque_i|| (in eV) +------------------------------------------------------------------------- */ + +double Min::max_torque() +{ + double fmsq,fmaxsqone,fmaxsqall; + int nlocal = atom->nlocal; + double hbar = force->hplanck/MY_2PI; + double tx,ty,tz; + double **sp = atom->sp; + double **fm = atom->fm; + + fmsq = fmaxsqone = fmaxsqall = 0.0; + for (int i = 0; i < nlocal; i++) { + tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1]; + ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2]; + tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0]; + fmsq = tx * tx + ty * ty + tz * tz; + fmaxsqone = MAX(fmaxsqone,fmsq); + } + + // finding max fm on this replica + + fmaxsqall = fmaxsqone; + MPI_Allreduce(&fmaxsqone,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,world); + + // multiply it by hbar so that units are in eV + + return sqrt(fmaxsqall) * hbar; +} + /* ---------------------------------------------------------------------- possible stop conditions ------------------------------------------------------------------------- */ diff --git a/src/min.h b/src/min.h index a63254231c..e18d0dd677 100644 --- a/src/min.h +++ b/src/min.h @@ -42,6 +42,10 @@ class Min : protected Pointers { double fnorm_sqr(); double fnorm_inf(); + // methods for spin minimizers + double max_torque(); + double total_torque(); + virtual void init_style() {} virtual void setup_style() = 0; virtual void reset_vectors() = 0; @@ -56,8 +60,11 @@ class Min : protected Pointers { int virial_style; // compute virial explicitly or implicitly int external_force_clear; // clear forces locally or externally - double dmax; // max dist to move any atom in one step - int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero + double dmax; // max dist to move any atom in one step + int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero + // 3 = spin_cubic, 4 = spin_none + + int normstyle; // 0 = Euclidean norm, 1 = inf. norm int nelist_global,nelist_atom; // # of PE,virial computes to check int nvlist_global,nvlist_atom; @@ -102,9 +109,6 @@ class Min : protected Pointers { double energy_force(int); void force_clear(); - double compute_force_norm_sqr(); - double compute_force_norm_inf(); - void ev_setup(); void ev_set(bigint); diff --git a/src/min_cg.cpp b/src/min_cg.cpp index 20e8cc30dd..9801e57f4d 100644 --- a/src/min_cg.cpp +++ b/src/min_cg.cpp @@ -37,7 +37,7 @@ MinCG::MinCG(LAMMPS *lmp) : MinLineSearch(lmp) {} int MinCG::iterate(int maxiter) { int i,m,n,fail,ntimestep; - double beta,gg,dot[2],dotall[2]; + double beta,gg,dot[2],dotall[2],fmax,fmaxall; double *fatom,*gatom,*hatom; // nlimit = max # of CG iterations before restarting @@ -87,10 +87,12 @@ int MinCG::iterate(int maxiter) // force tolerance criterion + fmax = fmaxall = 0.0; dot[0] = dot[1] = 0.0; for (i = 0; i < nvec; i++) { dot[0] += fvec[i]*fvec[i]; dot[1] += fvec[i]*g[i]; + fmax = MAX(fmax,fvec[i]*fvec[i]); } if (nextra_atom) for (m = 0; m < nextra_atom; m++) { @@ -100,16 +102,22 @@ int MinCG::iterate(int maxiter) for (i = 0; i < n; i++) { dot[0] += fatom[i]*fatom[i]; dot[1] += fatom[i]*gatom[i]; + fmax = MAX(fmax,fatom[i]*fatom[i]); } } MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&fmax,&fmaxall,2,MPI_DOUBLE,MPI_MAX,world); if (nextra_global) for (i = 0; i < nextra_global; i++) { dotall[0] += fextra[i]*fextra[i]; dotall[1] += fextra[i]*gextra[i]; } - if (dotall[0] < update->ftol*update->ftol) return FTOL; + if (normstyle == 1) { // max force norm + if (fmax < update->ftol*update->ftol) return FTOL; + } else { // Euclidean force norm + if (dotall[0] < update->ftol*update->ftol) return FTOL; + } // update new search direction h from new f = -Grad(x) and old g // this is Polak-Ribieri formulation diff --git a/src/min_fire.cpp b/src/min_fire.cpp index a50071d562..a0a3bce8ba 100644 --- a/src/min_fire.cpp +++ b/src/min_fire.cpp @@ -80,7 +80,7 @@ void MinFire::reset_vectors() int MinFire::iterate(int maxiter) { bigint ntimestep; - double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfall; + double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfloc,fdotfall; double scale1,scale2; double dtvone,dtv,dtf,dtfm; int flag,flagall; @@ -250,7 +250,15 @@ int MinFire::iterate(int maxiter) // sync across replicas if running multi-replica minimization if (update->ftol > 0.0) { - fdotf = fnorm_sqr(); + if (normstyle == 1) { // max force norm + fdotf = fnorm_inf(); + fdotfloc = fdotf; + MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_INT,MPI_MAX,universe->uworld); + } else { // Euclidean force norm + fdotf = fnorm_sqr(); + fdotfloc = fdotf; + MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_INT,MPI_SUM,universe->uworld); + } if (update->multireplica == 0) { if (fdotf < update->ftol*update->ftol) return FTOL; } else { diff --git a/src/min_hftn.cpp b/src/min_hftn.cpp index 0c834fbeb4..9f8695f151 100644 --- a/src/min_hftn.cpp +++ b/src/min_hftn.cpp @@ -20,6 +20,7 @@ #include #include #include "atom.h" +#include "error.h" #include "fix_minimize.h" #include "min_hftn.h" #include "modify.h" @@ -111,6 +112,9 @@ void MinHFTN::init() { Min::init(); + if (normstyle == 1) + error->all(FLERR,"Incorrect min_modify option"); + for (int i = 1; i < NUM_HFTN_ATOM_BASED_VECTORS; i++) { if (_daExtraGlobal[i] != NULL) delete [] _daExtraGlobal[i]; diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp index 8b48816355..d6507cfcde 100644 --- a/src/min_quickmin.cpp +++ b/src/min_quickmin.cpp @@ -76,7 +76,7 @@ void MinQuickMin::reset_vectors() int MinQuickMin::iterate(int maxiter) { bigint ntimestep; - double vmax,vdotf,vdotfall,fdotf,fdotfall,scale; + double vmax,vdotf,vdotfall,fdotf,fdotfloc,fdotfall,scale; double dtvone,dtv,dtf,dtfm; int flag,flagall; @@ -216,7 +216,15 @@ int MinQuickMin::iterate(int maxiter) // sync across replicas if running multi-replica minimization if (update->ftol > 0.0) { - fdotf = fnorm_sqr(); + if (normstyle == 1) { // max force norm + fdotf = fnorm_inf(); + fdotfloc = fdotf; + MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_INT,MPI_MAX,universe->uworld); + } else { // Euclidean force norm + fdotf = fnorm_sqr(); + fdotfloc = fdotf; + MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_INT,MPI_SUM,universe->uworld); + } if (update->multireplica == 0) { if (fdotf < update->ftol*update->ftol) return FTOL; } else { diff --git a/src/min_sd.cpp b/src/min_sd.cpp index 5d44437ca0..60386df82c 100644 --- a/src/min_sd.cpp +++ b/src/min_sd.cpp @@ -79,7 +79,8 @@ int MinSD::iterate(int maxiter) // force tolerance criterion - fdotf = fnorm_sqr(); + if (normstyle == 1) fdotf = fnorm_inf(); // max force norm + else fdotf = fnorm_sqr(); // Euclidean force norm if (fdotf < update->ftol*update->ftol) return FTOL; // set new search direction h to f = -Grad(x) -- GitLab From 1364329432bef1809811b4e188e02520091ed825 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 26 Jul 2019 17:54:04 -0600 Subject: [PATCH 114/487] Commit JT 072619 - draft doc of norm option (doc/src/min_modify.txt) --- doc/src/min_modify.txt | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt index 9c4d7c8fcb..ecd4795a8f 100644 --- a/doc/src/min_modify.txt +++ b/doc/src/min_modify.txt @@ -18,6 +18,8 @@ keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} max = maximum distance for line search to move (distance units) {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none} backtrack,quadratic,forcezero,spin_cubic,spin_none = style of linesearch to use + {norm} value = {euclidean} or {max} + euclidean,max = style of norm to use {alpha_damp} value = damping damping = fictitious Gilbert damping for spin minimization (adim) {discrete_factor} value = factor @@ -69,6 +71,14 @@ difference of two large values (energy before and energy after) and that difference may be smaller than machine epsilon even if atoms could move in the gradient direction to reduce forces further. +The choice of a norm can be modified for the min styles {fire}, +{quickmin}, {sd}, {spin}, {spin_oso_cg} and {spin_oso_lbfgs} +using the {norm} keyword. +The default {euclidean} norm computes the 2-norm (length) of the +global force vector. The {max} norm computes the maximum value +of the 2-norms of all forces in the system. + + Keywords {alpha_damp} and {discrete_factor} only make sense when a "min_spin"_min_spin.html command is declared. Keyword {alpha_damp} defines an analog of a magnetic Gilbert -- GitLab From 000d5b7cc278b0f8ecdc22e2f3370b30356045c8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 29 Jul 2019 20:02:31 -0400 Subject: [PATCH 115/487] simplify code a little and remove excess whitespace --- src/MISC/fix_deposit.cpp | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index 66493f810f..06ce7a464d 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -184,14 +184,11 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) : if (idnext) find_maxid(); // random number generator, same for all procs - // warm-up the generator 30x to avoid correlations in first-particle + // warm up the generator 30x to avoid correlations in first-particle // positions if runs are repeated with consecutive seeds random = new RanPark(lmp,seed); - double tmp_rand; - for (int ii=0; ii < 30; ii++) { - tmp_rand = random->uniform(); - } + for (int ii=0; ii < 30; ii++) random->uniform(); // set up reneighboring -- GitLab From 0f9112d9866255dc56ef45159e725e3cfcb7b99b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 29 Jul 2019 20:03:16 -0400 Subject: [PATCH 116/487] transfer pRNG init changes from fix deposit to fix pour --- src/GRANULAR/fix_pour.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 3ffca8db9d..6372575333 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -166,8 +166,11 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : if (idnext) find_maxid(); // random number generator, same for all procs + // warm up the generator 30x to avoid correlations in first-particle + // positions if runs are repeated with consecutive seeds random = new RanPark(lmp,seed); + for (int ii=0; ii < 30; ii++) random->uniform(); // allgather arrays -- GitLab From 9609c75073130b19856c3bc0e64068e72254e507 Mon Sep 17 00:00:00 2001 From: alxvov Date: Tue, 30 Jul 2019 11:16:40 +0000 Subject: [PATCH 117/487] Use descent condition, and no line search as a default option for all oso --- examples/SPIN/spinmin/in.spinmin_cg.bfo | 2 +- examples/SPIN/spinmin/in.spinmin_lbfgs.bfo | 4 ++-- src/SPIN/min_spin_oso_cg.cpp | 14 ++++---------- src/SPIN/min_spin_oso_cg.h | 2 +- src/SPIN/min_spin_oso_lbfgs.cpp | 21 ++++++--------------- src/SPIN/min_spin_oso_lbfgs.h | 2 +- 6 files changed, 15 insertions(+), 30 deletions(-) diff --git a/examples/SPIN/spinmin/in.spinmin_cg.bfo b/examples/SPIN/spinmin/in.spinmin_cg.bfo index 776079edb8..8c288763c4 100644 --- a/examples/SPIN/spinmin/in.spinmin_cg.bfo +++ b/examples/SPIN/spinmin/in.spinmin_cg.bfo @@ -51,4 +51,4 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3 min_style spin_oso_cg # min_modify line spin_none discrete_factor 10.0 -minimize 1.0e-10 1.0e-7 1000 1000 +minimize 1.0e-10 1.0e-10 10000 10000 diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo index ca600f1c2b..6a9104cc9c 100644 --- a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo +++ b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo @@ -50,5 +50,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] min_style spin_oso_lbfgs -min_modify line spin_cubic discrete_factor 10.0 -minimize 1.0e-15 1.0e-7 10000 1000 +# min_modify line spin_cubic discrete_factor 10.0 +minimize 1.0e-15 1.0e-10 10000 1000 diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_oso_cg.cpp index 16a95c5c02..f1f2f72436 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_oso_cg.cpp @@ -561,7 +561,7 @@ int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index) der_e_cur = e_and_d[1]; index++; - if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 10){ + if (adescent(eprevious,e_and_d[0]) || index == 5){ MPI_Bcast(&b,1,MPI_DOUBLE,0,world); for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = b * p_s[i]; @@ -598,20 +598,14 @@ int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index) } /* ---------------------------------------------------------------------- - Approximate Wolfe conditions: - William W. Hager and Hongchao Zhang - SIAM J. optim., 16(1), 170-192. (23 pages) + Approximate descent ------------------------------------------------------------------------- */ -int MinSpinOSO_CG::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){ +int MinSpinOSO_CG::adescent(double phi_0, double phi_j){ double eps = 1.0e-6; - double delta = 0.1; - double sigma = 0.9; - if ((phi_j<=phi_0+eps*fabs(phi_0)) && - ((2.0*delta-1.0) * der_phi_0>=der_phi_j) && - (der_phi_j>=sigma*der_phi_0)) + if (phi_j<=phi_0+eps*fabs(phi_0)) return 1; else return 0; diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_oso_cg.h index 30d9adf066..d6dc7c03d0 100644 --- a/src/SPIN/min_spin_oso_cg.h +++ b/src/SPIN/min_spin_oso_cg.h @@ -58,7 +58,7 @@ class MinSpinOSO_CG: public Min { void rodrigues_rotation(const double *, double *); void make_step(double, double *); int calc_and_make_step(double, double, int); - int awc(double, double, double, double); + int adescent(double, double); double evaluate_dt(); double maximum_rotation(double *); diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_oso_lbfgs.cpp index f850879d1a..8623a8bb29 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_oso_lbfgs.cpp @@ -73,10 +73,7 @@ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) : nreplica = universe->nworlds; ireplica = universe->iworld; - if (nreplica > 1) - use_line_search = 0; // no line search for NEB - else - use_line_search = 1; + use_line_search = 0; // no line search as default option for LBFGS maxepsrot = MY_2PI / (100.0); @@ -114,7 +111,7 @@ void MinSpinOSO_LBFGS::init() // set back use_line_search to 0 if more than one replica - if (linestyle != 4 && nreplica == 1){ + if (linestyle == 3 && nreplica == 1){ use_line_search = 1; } else{ @@ -694,7 +691,7 @@ int MinSpinOSO_LBFGS::calc_and_make_step(double a, double b, int index) der_e_cur = e_and_d[1]; index++; - if (awc(der_e_pr,eprevious,e_and_d[1],e_and_d[0]) || index == 5){ + if (adescent(eprevious,e_and_d[0]) || index == 5){ MPI_Bcast(&b,1,MPI_DOUBLE,0,world); for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = b * p_s[i]; @@ -731,20 +728,14 @@ int MinSpinOSO_LBFGS::calc_and_make_step(double a, double b, int index) } /* ---------------------------------------------------------------------- - Approximate Wolfe conditions: - William W. Hager and Hongchao Zhang - SIAM J. optim., 16(1), 170-192. (23 pages) + Approximate descent ------------------------------------------------------------------------- */ -int MinSpinOSO_LBFGS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){ +int MinSpinOSO_LBFGS::adescent(double phi_0, double phi_j){ double eps = 1.0e-6; - double delta = 0.1; - double sigma = 0.9; - if ((phi_j<=phi_0+eps*fabs(phi_0)) && - ((2.0*delta-1.0) * der_phi_0>=der_phi_j) && - (der_phi_j>=sigma*der_phi_0)) + if (phi_j<=phi_0+eps*fabs(phi_0)) return 1; else return 0; diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_oso_lbfgs.h index 9bd36afa8b..68fa10921e 100644 --- a/src/SPIN/min_spin_oso_lbfgs.h +++ b/src/SPIN/min_spin_oso_lbfgs.h @@ -55,7 +55,7 @@ class MinSpinOSO_LBFGS: public Min { void rodrigues_rotation(const double *, double *); void make_step(double, double *); int calc_and_make_step(double, double, int); - int awc(double, double, double, double); + int adescent(double, double); double maximum_rotation(double *); double *rho; // estimation of curvature -- GitLab From aa3c44ad4af471e3c4cc65734f3abe43179d3b27 Mon Sep 17 00:00:00 2001 From: alxvov Date: Tue, 30 Jul 2019 12:02:10 +0000 Subject: [PATCH 118/487] modify documentation a bit --- doc/src/min_modify.txt | 6 +++--- doc/src/min_spin.txt | 11 +++++------ 2 files changed, 8 insertions(+), 9 deletions(-) diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt index ecd4795a8f..35a02c47c3 100644 --- a/doc/src/min_modify.txt +++ b/doc/src/min_modify.txt @@ -97,9 +97,9 @@ two minimization styles is declared. The {spin_cubic} performs the line search based on a cubic interpolation of the energy along the search direction. The {spin_none} keyword deactivates the line search procedure. -The {spin_none} is a default value for {line} keyword apart from the case when -single-replica calculations are performed with {spin_oso_lbfgs} that -uses {spin_cubic} line search. +The {spin_none} is a default value for {line} keyword for both {spin_oso_lbfgs} +and {spin_oso_cg}. Convergence of {spin_oso_lbfgs} can be more robust if +{spin_cubic} line search is used. [Restrictions:] The line search procedure of styles {spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt index 77dc008b3e..20c4cde1d7 100644 --- a/doc/src/min_spin.txt +++ b/doc/src/min_spin.txt @@ -18,7 +18,7 @@ min_style spin_oso_lbfgs :pre [Examples:] min_style spin_oso_lbfgs -min_modify line spin_none discrete_factor 10.0 :pre +min_modify line spin_cubic discrete_factor 10.0 :pre [Description:] @@ -62,16 +62,15 @@ and uses the adaptive time-step technique in the same way as style {spin}. Style {spin_oso_lbfgs} defines an orthogonal spin optimization (OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm. -By default, style {spin_oso_lbfgs} uses a line search procedure -based on cubic interpolation for -a single-replica calculation, and it does not use line search procedure -for a multireplica calculation (such as in case of GNEB calculation). +By default, style {spin_oso_lbfgs} does not employ line search procedure. If the line search procedure is not used then the discrete factor defines the maximum root mean squared rotation angle of spins by equation {pi/(5*Kappa)}. The default value for Kappa is 10. +The {spin_cubic} line search can improve +the convergence of the {spin_oso_lbfgs} algorithm. The "min_modify"_min_modify.html command can be used to -deactivate the line search procedure, and to modify the +activate the line search procedure, and to modify the discretization factor {discrete_factor}. For more information about styles {spin_oso_cg} and {spin_oso_lbfgs}, -- GitLab From 74fa4f741571be0bb060462691d76651d10394e8 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 30 Jul 2019 08:58:12 -0600 Subject: [PATCH 119/487] Commit JT 073019 - modified doc doc/src/min_modify.txt - tested lattice minimizers with norm styles --- doc/src/min_modify.txt | 19 +++++++++++-------- doc/src/min_spin.txt | 10 +++++----- doc/src/min_style.txt | 3 +-- 3 files changed, 17 insertions(+), 15 deletions(-) diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt index 35a02c47c3..2056655d40 100644 --- a/doc/src/min_modify.txt +++ b/doc/src/min_modify.txt @@ -13,7 +13,7 @@ min_modify command :h3 min_modify keyword values ... :pre one or more keyword/value pairs may be listed :ulb,l -keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor} +keyword = {dmax} or {line} or {norm} or {alpha_damp} or {discrete_factor} {dmax} value = max max = maximum distance for line search to move (distance units) {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none} @@ -71,13 +71,12 @@ difference of two large values (energy before and energy after) and that difference may be smaller than machine epsilon even if atoms could move in the gradient direction to reduce forces further. -The choice of a norm can be modified for the min styles {fire}, -{quickmin}, {sd}, {spin}, {spin_oso_cg} and {spin_oso_lbfgs} -using the {norm} keyword. +The choice of a norm can be modified for the min styles {cg}, {sd}, +{quickmin}, {fire}, {spin}, {spin_oso_cg} and {spin_oso_lbfgs} using +the {norm} keyword. The default {euclidean} norm computes the 2-norm (length) of the global force vector. The {max} norm computes the maximum value -of the 2-norms of all forces in the system. - +of the 2-norms across all forces in the system. Keywords {alpha_damp} and {discrete_factor} only make sense when a "min_spin"_min_spin.html command is declared. @@ -88,7 +87,6 @@ Keyword {discrete_factor} defines a discretization factor for the adaptive timestep used in the {spin} minimization. See "min_spin"_min_spin.html for more information about those quantities. -Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0. The choice of a line search algorithm for the {spin_oso_cg} and {spin_oso_lbfgs} styles can be specified via the {line} keyword. @@ -112,4 +110,9 @@ explanation. [Default:] -The option defaults are dmax = 0.1 and line = quadratic. +The option defaults are dmax = 0.1, line = quadratic and norm = +euclidean. + +For the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles, the +option defaults are alpha_damp = 1.0, discrete_factor = 10.0, +line = spin_none, and norm = euclidean. diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt index 20c4cde1d7..575db2dc74 100644 --- a/doc/src/min_spin.txt +++ b/doc/src/min_spin.txt @@ -56,7 +56,7 @@ Style {spin_oso_cg} defines an orthogonal spin optimization The "min_modify"_min_modify.html command can be used to couple the {spin_oso_cg} to a line search procedure, and to modify the discretization factor {discrete_factor}. -By defualt, the style {spin_oso_cg} does not employ line search procedure and +By default, style {spin_oso_cg} does not employ the line search procedure and uses the adaptive time-step technique in the same way as style {spin}. Style {spin_oso_lbfgs} defines an orthogonal spin optimization @@ -66,8 +66,8 @@ By default, style {spin_oso_lbfgs} does not employ line search procedure. If the line search procedure is not used then the discrete factor defines the maximum root mean squared rotation angle of spins by equation {pi/(5*Kappa)}. The default value for Kappa is 10. -The {spin_cubic} line search can improve -the convergence of the {spin_oso_lbfgs} algorithm. +The {spin_cubic} line search can improve the convergence of the +{spin_oso_lbfgs} algorithm. The "min_modify"_min_modify.html command can be used to activate the line search procedure, and to modify the @@ -95,8 +95,8 @@ freedom for a frozen lattice configuration. [Default:] -The option defaults are {alpha_damp} = 1.0 and {discrete_factor} = -10.0. +The option defaults are {alpha_damp} = 1.0, {discrete_factor} = +10.0, {line} = spin_none and {norm} = euclidean. :line diff --git a/doc/src/min_style.txt b/doc/src/min_style.txt index 081ec17889..7c40fd4947 100644 --- a/doc/src/min_style.txt +++ b/doc/src/min_style.txt @@ -11,8 +11,7 @@ min_style command :h3 min_style style :pre -style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} -or {spin_oso_cg} or {spin_oso_lbfgs} :ul +style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} or {spin_oso_cg} or {spin_oso_lbfgs} :ul [Examples:] -- GitLab From f4e3186abf95e0b0d6efd165c84a693ca295f448 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 30 Jul 2019 13:10:27 -0600 Subject: [PATCH 120/487] Commit JT 073019 - modified the false_positive file to correct errors - improved the doc page of fix nve/spin --- doc/src/fix_nve_spin.txt | 15 +++++++++++---- doc/src/min_modify.txt | 3 +-- doc/utils/sphinx-config/false_positives.txt | 5 +++++ 3 files changed, 17 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_nve_spin.txt b/doc/src/fix_nve_spin.txt index 7b382bb6ad..30df484e54 100644 --- a/doc/src/fix_nve_spin.txt +++ b/doc/src/fix_nve_spin.txt @@ -27,10 +27,16 @@ fix 1 all nve/spin lattice no :pre Perform a symplectic integration for the spin or spin-lattice system. -The {lattice} keyword defines if the spins are integrated on a lattice -of fixed atoms (lattice = no), or if atoms are moving (lattice = yes). +The {lattice} keyword defines whether the spins are integrated on a +fixed or moving lattice. -By default (lattice = yes), a spin-lattice integration is performed. +If {lattice}=yes, the equations of motion of the atoms are integrated, +and a combined spin and lattice calculation is performed. +This is the default option. + +If {lattice}=no, the equations of motion of the atoms are not +integrated. The lattice degrees of freedom are frozen, and a +spin dynamics only calculation is performed. The {nve/spin} fix applies a Suzuki-Trotter decomposition to the equations of motion of the spin lattice system, following the scheme: @@ -63,7 +69,8 @@ instead of "array" is also valid. "atom_style spin"_atom_style.html, "fix nve"_fix_nve.html -[Default:] none +[Default:] By default (lattice = yes), a spin-lattice integration is +performed. :line diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt index 2056655d40..857c3551aa 100644 --- a/doc/src/min_modify.txt +++ b/doc/src/min_modify.txt @@ -110,8 +110,7 @@ explanation. [Default:] -The option defaults are dmax = 0.1, line = quadratic and norm = -euclidean. +The option defaults are dmax = 0.1, line = quadratic and norm = euclidean. For the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles, the option defaults are alpha_damp = 1.0, discrete_factor = 10.0, diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 1dea229393..417738998e 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -273,6 +273,7 @@ Broadwell Broglie brownian brownw +Broyden Bryantsev Btarget btype @@ -981,6 +982,7 @@ gmask Gmask gneb GNEB +Goldfarb googlemail Gordan GPa @@ -1395,6 +1397,7 @@ Laupretre lavenderblush lawngreen lB +lbfgs lbl LBtype lcbop @@ -2030,6 +2033,7 @@ Orsi ortho orthonormal orthorhombic +oso ot Otype Ouldridge @@ -2493,6 +2497,7 @@ setvel sfftw Sg Shan +Shanno shapex shapey shapez -- GitLab From 21f3f51ea2a719c9e57bdaf31c34b385c0c4efd4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2019 10:13:52 -0400 Subject: [PATCH 121/487] better error messages on accessing invalid IDs in variable expressions --- src/variable.cpp | 65 +++++++++++++++++++++++++++++++++--------------- 1 file changed, 45 insertions(+), 20 deletions(-) diff --git a/src/variable.cpp b/src/variable.cpp index 3fffa11d5e..1093ce9066 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -18,6 +18,7 @@ #include #include #include +#include #include "universe.h" #include "atom.h" #include "update.h" @@ -1302,8 +1303,12 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (word[0] == 'C') lowercase = 0; int icompute = modify->find_compute(word+2); - if (icompute < 0) - print_var_error(FLERR,"Invalid compute ID in variable formula",ivar); + if (icompute < 0) { + std::string mesg = "Invalid compute ID '"; + mesg += (word+2); + mesg += "' in variable formula"; + print_var_error(FLERR,mesg.c_str(),ivar); + } Compute *compute = modify->compute[icompute]; // parse zero or one or two trailing brackets @@ -1604,9 +1609,10 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) int ifix = modify->find_fix(word+2); if (ifix < 0) { - char msg[128]; - snprintf(msg,128,"Invalid fix ID '%s' in variable formula",word+2); - print_var_error(FLERR,msg,ivar); + std::string mesg = "Invalid fix ID '"; + mesg += (word+2); + mesg += "' in variable formula"; + print_var_error(FLERR,mesg.c_str(),ivar); } Fix *fix = modify->fix[ifix]; @@ -3792,8 +3798,12 @@ int Variable::group_function(char *word, char *contents, Tree **tree, // group to operate on int igroup = group->find(args[0]); - if (igroup == -1) - print_var_error(FLERR,"Group ID in variable formula does not exist",ivar); + if (igroup == -1) { + std::string mesg = "Group ID '"; + mesg += args[0]; + mesg += "' in variable formula does not exist"; + print_var_error(FLERR,mesg.c_str(),ivar); + } // match word to group function @@ -4001,8 +4011,12 @@ int Variable::group_function(char *word, char *contents, Tree **tree, int Variable::region_function(char *id, int ivar) { int iregion = domain->find_region(id); - if (iregion == -1) - print_var_error(FLERR,"Region ID in variable formula does not exist",ivar); + if (iregion == -1) { + std::string mesg = "Region ID '"; + mesg += id; + mesg += "' in variable formula does not exist"; + print_var_error(FLERR,mesg.c_str(),ivar); + } // init region in case sub-regions have been deleted @@ -4080,9 +4094,10 @@ int Variable::special_function(char *word, char *contents, Tree **tree, int icompute = modify->find_compute(&args[0][2]); if (icompute < 0) { - char msg[128]; - snprintf(msg,128,"Invalid compute ID '%s' in variable formula",word+2); - print_var_error(FLERR,msg,ivar); + std::string mesg = "Invalid compute ID '"; + mesg += (args[0]+2); + mesg += "' in variable formula"; + print_var_error(FLERR,mesg.c_str(),ivar); } compute = modify->compute[icompute]; if (index == 0 && compute->vector_flag) { @@ -4123,13 +4138,20 @@ int Variable::special_function(char *word, char *contents, Tree **tree, } else index = 0; int ifix = modify->find_fix(&args[0][2]); - if (ifix < 0) - print_var_error(FLERR,"Invalid fix ID in variable formula",ivar); + if (ifix < 0) { + std::string mesg = "Invalid fix ID '"; + mesg += (args[0]+2); + mesg += "' in variable formula"; + print_var_error(FLERR,mesg.c_str(),ivar); + } fix = modify->fix[ifix]; if (index == 0 && fix->vector_flag) { - if (update->whichflag > 0 && update->ntimestep % fix->global_freq) - print_var_error(FLERR,"Fix in variable not computed at " - "compatible time",ivar); + if (update->whichflag > 0 && update->ntimestep % fix->global_freq) { + std::string mesg = "Fix with ID '"; + mesg += (args[0]+2); + mesg += "' in variable formula not computed at compatible time"; + print_var_error(FLERR,mesg.c_str(),ivar); + } nvec = fix->size_vector; nstride = 1; } else if (index && fix->array_flag) { @@ -4336,9 +4358,12 @@ int Variable::special_function(char *word, char *contents, Tree **tree, print_var_error(FLERR,"Invalid special function in variable formula",ivar); int ivar = find(args[0]); - if (ivar < 0) - print_var_error(FLERR,"Variable ID in " - "variable formula does not exist",ivar); + if (ivar < 0) { + std::string mesg = "Variable ID '"; + mesg += args[0]; + mesg += "' in variable formula does not exist"; + print_var_error(FLERR,mesg.c_str(),ivar); + } // SCALARFILE has single current value, read next one // save value in tree or on argstack -- GitLab From 71ce1c20274d373b4312171d8f4ef95921a16a7c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2019 23:25:06 -0400 Subject: [PATCH 122/487] use cube() and square() from math_special.h instead of pow(x,3.0) and pow(x,2.0) --- src/MANYBODY/pair_tersoff.cpp | 8 +++++--- src/MANYBODY/pair_tersoff_mod.cpp | 8 +++++--- src/MANYBODY/pair_tersoff_zbl.cpp | 6 ++++-- 3 files changed, 14 insertions(+), 8 deletions(-) diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 62c74576e0..5f53760e71 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -30,9 +30,11 @@ #include "error.h" #include "math_const.h" +#include "math_special.h" using namespace LAMMPS_NS; using namespace MathConst; +using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 @@ -604,7 +606,7 @@ double PairTersoff::zeta(Param *param, double rsqij, double rsqik, costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] + delrij[2]*delrik[2]) / (rij*rik); - if (param->powermint == 3) arg = pow(param->lam3 * (rij-rik),3.0); + if (param->powermint == 3) arg = cube(param->lam3 * (rij-rik)); else arg = param->lam3 * (rij-rik); if (arg > 69.0776) ex_delr = 1.e30; @@ -744,7 +746,7 @@ void PairTersoff::ters_zetaterm_d(double prefactor, fc = ters_fc(rik,param); dfc = ters_fc_d(rik,param); - if (param->powermint == 3) tmp = pow(param->lam3 * (rij-rik),3.0); + if (param->powermint == 3) tmp = cube(param->lam3 * (rij-rik)); else tmp = param->lam3 * (rij-rik); if (tmp > 69.0776) ex_delr = 1.e30; @@ -752,7 +754,7 @@ void PairTersoff::ters_zetaterm_d(double prefactor, else ex_delr = exp(tmp); if (param->powermint == 3) - ex_delr_d = 3.0*pow(param->lam3,3.0) * pow(rij-rik,2.0)*ex_delr; + ex_delr_d = 3.0*cube(param->lam3) * square(rij-rik)*ex_delr; else ex_delr_d = param->lam3 * ex_delr; cos_theta = vec3_dot(rij_hat,rik_hat); diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp index 698dd8fa03..9d4bdb7fd0 100644 --- a/src/MANYBODY/pair_tersoff_mod.cpp +++ b/src/MANYBODY/pair_tersoff_mod.cpp @@ -25,11 +25,13 @@ #include "force.h" #include "comm.h" #include "math_const.h" +#include "math_special.h" #include "memory.h" #include "error.h" using namespace LAMMPS_NS; using namespace MathConst; +using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 @@ -241,7 +243,7 @@ double PairTersoffMOD::zeta(Param *param, double rsqij, double rsqik, costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] + delrij[2]*delrik[2]) / (rij*rik); - if (param->powermint == 3) arg = pow(param->lam3 * (rij-rik),3.0); + if (param->powermint == 3) arg = cube(param->lam3 * (rij-rik)); else arg = param->lam3 * (rij-rik); if (arg > 69.0776) ex_delr = 1.e30; @@ -314,7 +316,7 @@ void PairTersoffMOD::ters_zetaterm_d(double prefactor, fc = ters_fc(rik,param); dfc = ters_fc_d(rik,param); - if (param->powermint == 3) tmp = pow(param->lam3 * (rij-rik),3.0); + if (param->powermint == 3) tmp = cube(param->lam3 * (rij-rik)); else tmp = param->lam3 * (rij-rik); if (tmp > 69.0776) ex_delr = 1.e30; @@ -322,7 +324,7 @@ void PairTersoffMOD::ters_zetaterm_d(double prefactor, else ex_delr = exp(tmp); if (param->powermint == 3) - ex_delr_d = 3.0*pow(param->lam3,3.0) * pow(rij-rik,2.0)*ex_delr; + ex_delr_d = 3.0*cube(param->lam3) * square(rij-rik)*ex_delr; else ex_delr_d = param->lam3 * ex_delr; cos_theta = vec3_dot(rij_hat,rik_hat); diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp index ab06e6ec31..d5e3fb1b0f 100644 --- a/src/MANYBODY/pair_tersoff_zbl.cpp +++ b/src/MANYBODY/pair_tersoff_zbl.cpp @@ -28,9 +28,11 @@ #include "memory.h" #include "error.h" #include "math_const.h" +#include "math_special.h" using namespace LAMMPS_NS; using namespace MathConst; +using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 @@ -226,7 +228,7 @@ void PairTersoffZBL::repulsive(Param *param, double rsq, double &fforce, // ZBL repulsive portion - double esq = pow(global_e,2.0); + double esq = square(global_e); double a_ij = (0.8854*global_a_0) / (pow(param->Z_i,0.23) + pow(param->Z_j,0.23)); double premult = (param->Z_i * param->Z_j * esq)/(4.0*MY_PI*global_epsilon_0); @@ -286,5 +288,5 @@ double PairTersoffZBL::F_fermi(double r, Param *param) double PairTersoffZBL::F_fermi_d(double r, Param *param) { return param->ZBLexpscale*exp(-param->ZBLexpscale*(r-param->ZBLcut)) / - pow(1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut)),2.0); + square(1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut))); } -- GitLab From 131c5aadd2d938d9ef1e541ff452169b9a315292 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Wed, 7 Aug 2019 19:16:54 +0200 Subject: [PATCH 123/487] Error/warning tweaks --- src/USER-MISC/pair_cosine_squared.cpp | 4 ++-- src/USER-MISC/pair_cosine_squared.h | 5 +++++ 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index 67cefd894b..4c8d738cee 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -154,10 +154,10 @@ void PairCosineSquared::coeff(int narg, char **arg) } if (cut_one < sigma_one) { - error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff < sigma)"); + error->all(FLERR, "Incorrect args for pair coefficients (cutoff < sigma)"); } else if (cut_one == sigma_one) { if (wca_one == 0) { - error->all(FLERR, "Incorrect args for cosine/squared pair coeffs (cutoff = sigma w/o wca)"); + error->all(FLERR, "Incorrect args for pair coefficients (cutoff = sigma w/o wca)"); } else { error->warning(FLERR, "Cosine/squared set to WCA only (cutoff = sigma)"); } diff --git a/src/USER-MISC/pair_cosine_squared.h b/src/USER-MISC/pair_cosine_squared.h index 8c294e0d36..a638270e68 100644 --- a/src/USER-MISC/pair_cosine_squared.h +++ b/src/USER-MISC/pair_cosine_squared.h @@ -91,5 +91,10 @@ W: pair_modify shift/tail is meaningless for pair_style cosine/squared This style by definition gets to zero at cutoff distance, so there is nothing to shift and there is no tail contribution +W: Cosine/squared set to WCA only (cutoff = sigma) + +If cutoff is equal to sigma (minimum) then this pair style basically +degenerates/reverts to only WCA. This is for convenience. + */ -- GitLab From 55a7200246e5f3253d3f964e086a2cee8ba24048 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 7 Aug 2019 12:13:49 -0700 Subject: [PATCH 124/487] updates to src/fix_langevin.cpp --- src/fix_langevin.cpp | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 723f4be2e4..ea0929a236 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -18,10 +18,11 @@ Niels Gronbech-Jensen (UC Davis) GJF-2GJ Formulation ------------------------------------------------------------------------- */ -#include "fix_langevin.h" #include #include #include +#include +#include "fix_langevin.h" #include "math_extra.h" #include "atom.h" #include "atom_vec_ellipsoid.h" @@ -29,6 +30,8 @@ #include "update.h" #include "modify.h" #include "compute.h" +#include "domain.h" +#include "region.h" #include "respa.h" #include "comm.h" #include "input.h" -- GitLab From 8619462b3b5e9f0ef7ea9917f318646703efda72 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Wed, 7 Aug 2019 16:14:22 -0500 Subject: [PATCH 125/487] Added logs for examples/kim --- .../kim/log.7Aug19.in.kim-ex.melt.clang.1 | 107 +++++++++++++++ .../kim/log.7Aug19.in.kim-ex.melt.clang.4 | 113 ++++++++++++++++ .../log.7Aug19.in.kim-pm-query.melt.clang.1 | 124 ++++++++++++++++++ .../log.7Aug19.in.kim-pm-query.melt.clang.4 | 124 ++++++++++++++++++ .../kim/log.7Aug19.in.kim-pm.melt.clang.1 | 118 +++++++++++++++++ .../kim/log.7Aug19.in.kim-pm.melt.clang.4 | 118 +++++++++++++++++ .../kim/log.7Aug19.in.kim-sm.melt.clang.1 | 71 ++++++++++ .../kim/log.7Aug19.in.kim-sm.melt.clang.4 | 60 +++++++++ .../kim/log.7Aug19.in.lammps.melt.clang.1 | 92 +++++++++++++ .../kim/log.7Aug19.in.lammps.melt.clang.4 | 92 +++++++++++++ 10 files changed, 1019 insertions(+) create mode 100644 examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 create mode 100644 examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 create mode 100644 examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 create mode 100644 examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 create mode 100644 examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 create mode 100644 examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 create mode 100644 examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 create mode 100644 examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 create mode 100644 examples/kim/log.7Aug19.in.lammps.melt.clang.1 create mode 100644 examples/kim/log.7Aug19.in.lammps.melt.clang.4 diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 new file mode 100644 index 0000000000..17fa1bc534 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 @@ -0,0 +1,107 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init LennardJones_Ar real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.004321 secs + +kim_interactions Ar +#=== BEGIN kim_interactions ================================== +pair_style kim LennardJones_Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +pair_coeff * * Ar +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 145069.63 0 164146.22 128015.94 + 100 95.179703 154939.42 0 164017.94 131602.75 +Loop time of 3.48256 on 1 procs for 100 steps with 32000 atoms + +Performance: 2.481 ns/day, 9.674 hours/ns, 28.715 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0502 | 3.0502 | 3.0502 | 0.0 | 87.59 +Neigh | 0.3646 | 0.3646 | 0.3646 | 0.0 | 10.47 +Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.51 +Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 +Modify | 0.034349 | 0.034349 | 0.034349 | 0.0 | 0.99 +Other | | 0.01547 | | | 0.44 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 new file mode 100644 index 0000000000..8e076815fc --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 @@ -0,0 +1,113 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init LennardJones_Ar real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000989 secs + +kim_interactions Ar +#=== BEGIN kim_interactions ================================== +pair_style kim LennardJones_Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +pair_coeff * * Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 145069.63 0 164146.22 128015.94 + 100 95.179703 154939.42 0 164017.94 131602.75 +Loop time of 0.924494 on 4 procs for 100 steps with 32000 atoms + +Performance: 9.346 ns/day, 2.568 hours/ns, 108.167 timesteps/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.76434 | 0.76847 | 0.77207 | 0.3 | 83.12 +Neigh | 0.09089 | 0.094446 | 0.099911 | 1.1 | 10.22 +Comm | 0.038599 | 0.044759 | 0.051381 | 2.1 | 4.84 +Output | 3.5e-05 | 4e-05 | 4.9e-05 | 0.0 | 0.00 +Modify | 0.009396 | 0.009685 | 0.009941 | 0.2 | 1.05 +Other | | 0.00709 | | | 0.77 + +Nlocal: 8000 ave 8018 max 7967 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 9131 ave 9164 max 9113 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 new file mode 100644 index 0000000000..1ca44c98ef --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 @@ -0,0 +1,124 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + +kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable a0 string 4.146581932902336 +#=== END kim-query =========================================== + + +lattice fcc ${a0} +lattice fcc 4.146581932902336 +Lattice spacing in x,y,z = 4.14658 4.14658 4.14658 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.005415 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 41 41 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -126084.25 0 -107007.66 1528.8768 + 100 94.450495 -116016.03 0 -107007.07 2282.2685 +Loop time of 74.6055 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.116 ns/day, 207.238 hours/ns, 1.340 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 74.446 | 74.446 | 74.446 | 0.0 | 99.79 +Neigh | 0.096611 | 0.096611 | 0.096611 | 0.0 | 0.13 +Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 0.02 +Output | 7.9e-05 | 7.9e-05 | 7.9e-05 | 0.0 | 0.00 +Modify | 0.03454 | 0.03454 | 0.03454 | 0.0 | 0.05 +Other | | 0.01396 | | | 0.02 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9667 ave 9667 max 9667 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 450192 ave 450192 max 450192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 450192 +Ave neighs/atom = 14.0685 +Neighbor list builds = 3 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:16 diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 new file mode 100644 index 0000000000..8c4148ce15 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 @@ -0,0 +1,124 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + +kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable a0 string 4.146581932902336 +#=== END kim-query =========================================== + + +lattice fcc ${a0} +lattice fcc 4.146581932902336 +Lattice spacing in x,y,z = 4.14658 4.14658 4.14658 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000946 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 41 41 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 3.489 | 3.489 | 3.489 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -126084.25 0 -107007.66 1528.8768 + 100 94.450495 -116016.03 0 -107007.07 2282.2685 +Loop time of 19.0792 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.453 ns/day, 52.998 hours/ns, 5.241 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.78 | 18.855 | 18.937 | 1.5 | 98.83 +Neigh | 0.026047 | 0.026274 | 0.0266 | 0.1 | 0.14 +Comm | 0.09039 | 0.17196 | 0.24675 | 15.9 | 0.90 +Output | 3.9e-05 | 4.975e-05 | 6.1e-05 | 0.0 | 0.00 +Modify | 0.015667 | 0.015819 | 0.016008 | 0.1 | 0.08 +Other | | 0.01008 | | | 0.05 + +Nlocal: 8000 ave 8029 max 7968 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 4259 ave 4303 max 4202 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 112548 ave 113091 max 111995 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 450192 +Ave neighs/atom = 14.0685 +Neighbor list builds = 3 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:20 diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 new file mode 100644 index 0000000000..f5845d7fc4 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 @@ -0,0 +1,118 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003591 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -85249.847 0 -66173.259 -33302.387 + 100 253.43357 -90346.68 0 -66173.441 -14888.698 +Loop time of 74.248 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.116 ns/day, 206.244 hours/ns, 1.347 timesteps/s +98.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 74.118 | 74.118 | 74.118 | 0.0 | 99.83 +Neigh | 0.069623 | 0.069623 | 0.069623 | 0.0 | 0.09 +Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 0.02 +Output | 7.6e-05 | 7.6e-05 | 7.6e-05 | 0.0 | 0.00 +Modify | 0.031883 | 0.031883 | 0.031883 | 0.0 | 0.04 +Other | | 0.01433 | | | 0.02 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7760 ave 7760 max 7760 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 402352 ave 402352 max 402352 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 402352 +Ave neighs/atom = 12.5735 +Neighbor list builds = 4 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:14 diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 new file mode 100644 index 0000000000..0b4632b999 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 @@ -0,0 +1,118 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000997 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -85249.847 0 -66173.259 -33302.387 + 100 253.43357 -90346.68 0 -66173.441 -14888.698 +Loop time of 19.0287 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.454 ns/day, 52.857 hours/ns, 5.255 timesteps/s +99.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.81 | 18.838 | 18.883 | 0.6 | 99.00 +Neigh | 0.018598 | 0.01914 | 0.020732 | 0.7 | 0.10 +Comm | 0.10341 | 0.1475 | 0.17393 | 7.1 | 0.78 +Output | 6e-05 | 6.225e-05 | 6.7e-05 | 0.0 | 0.00 +Modify | 0.014839 | 0.014925 | 0.015047 | 0.1 | 0.08 +Other | | 0.008997 | | | 0.05 + +Nlocal: 8000 ave 8014 max 7988 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 3374.75 ave 3389 max 3361 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 100588 ave 100856 max 100392 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 402352 +Ave neighs/atom = 12.5735 +Neighbor list builds = 4 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:19 diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 new file mode 100644 index 0000000000..1b77e58a3a --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 @@ -0,0 +1,71 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +#=== BEGIN kim-init ========================================== +# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# For Simulator : LAMMPS 28 Feb 2019 +# Running on : LAMMPS 7 Aug 2019 +# +units real +atom_style charge +neigh_modify one 4000 +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003447 secs + +kim_interactions O +#=== BEGIN kim_interactions ================================== +pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100 +ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262) +Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100 +-------------------------------------------------------------------------- +Primary job terminated normally, but 1 process returned +a non-zero exit code. Per user-direction, the job has been aborted. +-------------------------------------------------------------------------- +-------------------------------------------------------------------------- +mpirun detected that one or more processes exited with non-zero status, thus causing +the job to be terminated. The first process to do so was: + + Process name: [[33054,1],0] + Exit code: 1 +-------------------------------------------------------------------------- diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 new file mode 100644 index 0000000000..72b62beffb --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 @@ -0,0 +1,60 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +#=== BEGIN kim-init ========================================== +# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# For Simulator : LAMMPS 28 Feb 2019 +# Running on : LAMMPS 7 Aug 2019 +# +units real +atom_style charge +neigh_modify one 4000 +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001307 secs + +kim_interactions O +#=== BEGIN kim_interactions ================================== +pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100 +ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262) +Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100 diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.1 b/examples/kim/log.7Aug19.in.lammps.melt.clang.1 new file mode 100644 index 0000000000..f697504777 --- /dev/null +++ b/examples/kim/log.7Aug19.in.lammps.melt.clang.1 @@ -0,0 +1,92 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units real + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003037 secs + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 + +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 25367.408 6750.7421 + 100 98.747096 15900.676 0 25319.465 10184.453 +Loop time of 2.43768 on 1 procs for 100 steps with 32000 atoms + +Performance: 3.544 ns/day, 6.771 hours/ns, 41.023 timesteps/s +97.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1895 | 2.1895 | 2.1895 | 0.0 | 89.82 +Neigh | 0.17546 | 0.17546 | 0.17546 | 0.0 | 7.20 +Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 0.86 +Output | 7.9e-05 | 7.9e-05 | 7.9e-05 | 0.0 | 0.00 +Modify | 0.034253 | 0.034253 | 0.034253 | 0.0 | 1.41 +Other | | 0.01735 | | | 0.71 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.96027e+06 ave 1.96027e+06 max 1.96027e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1960266 +Ave neighs/atom = 61.2583 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.4 b/examples/kim/log.7Aug19.in.lammps.melt.clang.4 new file mode 100644 index 0000000000..2d25348b06 --- /dev/null +++ b/examples/kim/log.7Aug19.in.lammps.melt.clang.4 @@ -0,0 +1,92 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units real + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001194 secs + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 + +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 25367.408 6750.7421 + 100 98.747096 15900.676 0 25319.465 10184.453 +Loop time of 0.726239 on 4 procs for 100 steps with 32000 atoms + +Performance: 11.897 ns/day, 2.017 hours/ns, 137.696 timesteps/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.57617 | 0.5835 | 0.59084 | 0.9 | 80.34 +Neigh | 0.046682 | 0.047783 | 0.048641 | 0.3 | 6.58 +Comm | 0.065469 | 0.071509 | 0.07899 | 2.3 | 9.85 +Output | 3.9e-05 | 4.6e-05 | 6.1e-05 | 0.0 | 0.01 +Modify | 0.013205 | 0.01363 | 0.014044 | 0.3 | 1.88 +Other | | 0.009775 | | | 1.35 + +Nlocal: 8000 ave 8012 max 7989 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 9131 ave 9142 max 9119 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 490066 ave 491443 max 489273 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 1960266 +Ave neighs/atom = 61.2583 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 -- GitLab From 838238b1ca80f44ea8cfd90e30b39a888c5f2077 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Thu, 8 Aug 2019 00:38:41 +0200 Subject: [PATCH 126/487] documentation --- doc/src/Commands_pair.txt | 1 + doc/src/Eqs/pair_cosine_squared.jpg | Bin 0 -> 8949 bytes doc/src/Eqs/pair_cosine_squared.tex | 16 ++++ doc/src/Eqs/pair_cosine_squared_wca.jpg | Bin 0 -> 6780 bytes doc/src/Eqs/pair_cosine_squared_wca.tex | 11 +++ doc/src/JPG/pair_cosine_squared_graphs.jpg | Bin 0 -> 29869 bytes doc/src/lammps.book | 1 + doc/src/pair_cosine_squared.txt | 95 +++++++++++++++++++++ doc/src/pair_style.txt | 1 + doc/src/pairs.txt | 1 + 10 files changed, 126 insertions(+) create mode 100644 doc/src/Eqs/pair_cosine_squared.jpg create mode 100644 doc/src/Eqs/pair_cosine_squared.tex create mode 100644 doc/src/Eqs/pair_cosine_squared_wca.jpg create mode 100644 doc/src/Eqs/pair_cosine_squared_wca.tex create mode 100644 doc/src/JPG/pair_cosine_squared_graphs.jpg create mode 100644 doc/src/pair_cosine_squared.txt diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt index 6077fad8ec..47d4c40d8e 100644 --- a/doc/src/Commands_pair.txt +++ b/doc/src/Commands_pair.txt @@ -65,6 +65,7 @@ OPT. 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\sigma\right)}\right)&\quad \sigma \leq r < r_c \\ +0& \quad r \geq r_c +\end{cases} +\end{align*} + +\end{document} diff --git a/doc/src/Eqs/pair_cosine_squared_wca.jpg b/doc/src/Eqs/pair_cosine_squared_wca.jpg new file mode 100644 index 0000000000000000000000000000000000000000..086bc6367399f13c1529d860102b13ee6130e5d6 GIT binary patch literal 6780 zcmex=9G120;#nB*rbwj7khlf{e_9jQ@`?$TKi7vND1J0~9baF|)9;v2$>8asNNU zuvLJ8iIJI^iG>;DY6b?zT1F;j1{Oh9Aw@$+HsQcTcBMiQqsEB~Ih36?9uy6__(8=u zsi=vQOH5osQc6`#T|-mL#MI2(!qUpw#nsK-!_zA`Bs45MA~GsDB{eNQBQvYGq_nKO zqOz*FrM0cSqqA$$M%wS)E2#Ckf{3Xc1#K^?L z!py?X%EH3H$W+e2$iytj!m4P(ZXWYowZ;xuvL#)F*7#z7xMlZq~KiK&=8 zRQ(9@8rWyVd8~;npTRwb@YgK{9%e=cCP8LF2789T!Hc>y7zP+KAGOcOtv`C9V*Nw+ z)<3F`X4)vKcbT4Et$o%_T0-wh#G=c2?;1j8Mpjk`q)Q$&eNoSEWB!PrJ7dzVipfX6 z+nMgqZkuY#y;{23&EwPx!8eVe9xR3@C4cU1tvr8R|EKPMhRyr`_WbJqH)E^Rw^s}r z>&<>_|HvJ9QU8lRdqs$=dG8;uPu$K%`Q83o`txt)KaG1SP{OrS`pG1f6D$*NL>|q2 zP|vwy|JC$qr+v2S7q80NF8xHKEArVi=f)cwZ5VGbFfd4)grA;g`*-7?@Q3?3qATvZ 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zBfsv@vZZ~0w3)Xj6@TvT{5gx?Ir$my={?**X6gz58TS5Lu$bk6lFmv|F2M%>OOs~s k&(7P*wA67LbN+t@J*Jk$OA7cG{QknjV9kE%Kg0i<0E?C$n*aa+ literal 0 HcmV?d00001 diff --git a/doc/src/lammps.book b/doc/src/lammps.book index ef5a4275df..3c856bde19 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -569,6 +569,7 @@ pair_charmm.html pair_class2.html pair_colloid.html pair_comb.html +pair_cosine_squared.html pair_coul.html pair_coul_diel.html pair_coul_shield.html diff --git a/doc/src/pair_cosine_squared.txt b/doc/src/pair_cosine_squared.txt new file mode 100644 index 0000000000..ee629d867f --- /dev/null +++ b/doc/src/pair_cosine_squared.txt @@ -0,0 +1,95 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +pair_style cosine/squared command :h3 + +[Syntax:] + +pair_style cosine/squared cutoff :pre + +cutoff = global cutoff for cosine-squared interactions (distance units) :ul + +pair_coeff i j eps sigma +pair_coeff i j eps sigma cutoff +pair_coeff i j eps sigma wca +pair_coeff i j eps sigma cutoff wca :pre + +i,j = a particle type +eps = interaction strength, i.e. the depth of the potential minimum (energy units) +sigma = distance of the potential minimum from 0 +cutoff = the cutoff distance for this pair type, if different from global (distance units) +wca = if specified a Weeks-Chandler-Andersen potential (with eps strength and minimum at sigma) is added, otherwise not :ul + +[Examples:] + +pair_style cosine/squared 3.0 +pair_coeff * * 1.0 1.3 +pair_coeff 1 3 1.0 1.3 2.0 +pair_coeff 1 3 1.0 1.3 wca +pair_coeff 1 3 1.0 1.3 2.0 wca :pre + +[Description:] + +Style {cosine/squared} computes a potential of the form + +:c,image(Eqs/pair_cosine_squared.jpg) + +between two point particles, where (sigma, -epsilon) is the location of the (rightmost) minimum of the potential, as explained in the syntax section above. + +This potential was first used in \[1\] for a coarse-grained lipid membrane model. +It is generally very useful as a non-specific interaction potential because it is fully adjustable in depth and width while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0) smoothly, requiring no shifting and causing no related artifacts, tail energy calculations etc. This evidently requires {cutoff} to be larger than {sigma}. + +If the {wca} option is used then a Weeks-Chandler-Andersen potential \[2\] is added to the above specified cosine-squared potential, specifically the following: + +:c,image(Eqs/pair_cosine_squared_wca.jpg) + +In this case, and this case only, the {sigma} parameter can be equal to {cutoff} (sigma = cutoff) which will result in ONLY the WCA potential being used (and print a warning), so the minimum will be attained at (sigma, 0). This is a convenience feature that enables a purely repulsive potential to be used without a need to define an additional pair style and use the hybrid styles. + +The energy and force of this pair style for parameters epsilon = 1.0, sigma = 1.0, cutoff = 2.5, with and without the WCA potential, are shown in the graphs below: + +:c,image(JPG/pair_cosine_squared_graphs.jpg) + +:line + +There are currently no accelerated versions of this potential, although this should be relatively easy to implement on the basis of the code for the accelerated versions of similar styles (e.g. lj/cut) and anyone needing them is encouraged to do so. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +Mixing is not supported for this style. + +The {shift}, {table} and {tail} options are not relevant for this style. + +This pair style writes its information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +These pair styles can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. They do not support the +{inner}, {middle}, {outer} keywords. + +:line + +[Restrictions:] + +The {cosine/squared} style is part of the "USER-MISC" package. It is only +enabled if LAMMPS is build with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html, +"pair_style lj/cut"_pair_lj.html + +[Default:] none + +:link(CKD,http://doi.org/10.1103/PhysRevE.72.011506) +\[1\] "Cooke, Kremer and Deserno, Phys. Rev. E, 72, 011506 (2005)"_CKD +:link(WCA,http://doi.org/10.1063/1.1674820) +\[2\] "Weeks, Chandler and Andersen, J. Chem. Phys., 54, 5237 (1971)"_WCA diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt index 8a35e5a467..1b8e6d46ec 100644 --- a/doc/src/pair_style.txt +++ b/doc/src/pair_style.txt @@ -129,6 +129,7 @@ accelerated styles exist. "colloid"_pair_colloid.html - integrated colloidal potential "comb"_pair_comb.html - charge-optimized many-body (COMB) potential "comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential +"cosine/squared"_pair_cosine_squared.html - Cooke-Kremer-Deserno membrane model potential "coul/cut"_pair_coul.html - cutoff Coulombic potential "coul/cut/soft"_pair_fep_soft.html - Coulombic potential with a soft core "coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 2f63f18bad..f36a87dea3 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -24,6 +24,7 @@ Pair Styles :h1 pair_class2 pair_colloid pair_comb + pair_cosine_squared pair_coul pair_coul_diel pair_coul_shield -- GitLab From ef3f382f61f436540fe6fc980f6fd40b876c793a Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 7 Aug 2019 17:27:35 -0700 Subject: [PATCH 127/487] fixed tbias --- examples/python/gjf_python/README.md | 18 - examples/python/gjf_python/argon.lmp | 886 --------------------- examples/python/gjf_python/ff-argon.lmp | 20 - examples/python/gjf_python/gjf.py | 180 ----- examples/python/gjf_python/lammps_tools.py | 78 -- src/fix_langevin.cpp | 142 +++- src/fix_langevin.h | 1 + 7 files changed, 117 insertions(+), 1208 deletions(-) delete mode 100644 examples/python/gjf_python/README.md delete mode 100644 examples/python/gjf_python/argon.lmp delete mode 100644 examples/python/gjf_python/ff-argon.lmp delete mode 100644 examples/python/gjf_python/gjf.py delete mode 100644 examples/python/gjf_python/lammps_tools.py diff --git a/examples/python/gjf_python/README.md b/examples/python/gjf_python/README.md deleted file mode 100644 index 707289f02d..0000000000 --- a/examples/python/gjf_python/README.md +++ /dev/null @@ -1,18 +0,0 @@ -# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE W/ PYTHON - -## GJF-2GJ THERMOSTAT - -This directory contains a python script to run NVT simulations using the GJF-2GJ thermostat. -The script will vary the timestep and write thermodynamic output to screen. -This script has True/False options to change how you would like to dump/write your output. - -Example: -``` -NP=4 #number of processors -mpirun -np $NP python gjf.py -``` - -## Required LAMMPS packages: MOLECULE package -## LAMMPS COMPILE MODE: SHLIB -## LAMMPS OPTIONAL INSTALL: make install-python -## Required Python packages: mpi4py diff --git a/examples/python/gjf_python/argon.lmp b/examples/python/gjf_python/argon.lmp deleted file mode 100644 index 00214b4c54..0000000000 --- a/examples/python/gjf_python/argon.lmp +++ /dev/null @@ -1,886 +0,0 @@ -LAMMPS description - - 864 atoms - 0 bonds - 0 angles - 0 dihedrals - 0 impropers - - 1 atom types - 0 bond types - 0 angle types - 0 dihedral types - 0 improper types - - - 0.0000000 32.146000 xlo xhi - 0.0000000 32.146000 ylo yhi - 0.0000000 32.146000 zlo zhi - - Atoms - - 1 1 1 0.0000000 0.0000000 2.6790000 2.6790000 - 2 2 1 0.0000000 0.0000000 2.6790000 8.0360000 - 3 3 1 0.0000000 0.0000000 2.6790000 13.3940000 - 4 4 1 0.0000000 0.0000000 2.6790000 18.7520000 - 5 5 1 0.0000000 0.0000000 2.6790000 24.1090000 - 6 6 1 0.0000000 0.0000000 2.6790000 29.4670000 - 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847 847 1 0.0000000 26.7880000 21.4310000 5.3580000 - 848 848 1 0.0000000 26.7880000 21.4310000 10.7150000 - 849 849 1 0.0000000 26.7880000 21.4310000 16.0730000 - 850 850 1 0.0000000 26.7880000 21.4310000 21.4310000 - 851 851 1 0.0000000 26.7880000 21.4310000 26.7880000 - 852 852 1 0.0000000 26.7880000 21.4310000 32.1460000 - 853 853 1 0.0000000 26.7880000 26.7880000 5.3580000 - 854 854 1 0.0000000 26.7880000 26.7880000 10.7150000 - 855 855 1 0.0000000 26.7880000 26.7880000 16.0730000 - 856 856 1 0.0000000 26.7880000 26.7880000 21.4310000 - 857 857 1 0.0000000 26.7880000 26.7880000 26.7880000 - 858 858 1 0.0000000 26.7880000 26.7880000 32.1460000 - 859 859 1 0.0000000 26.7880000 32.1460000 5.3580000 - 860 860 1 0.0000000 26.7880000 32.1460000 10.7150000 - 861 861 1 0.0000000 26.7880000 32.1460000 16.0730000 - 862 862 1 0.0000000 26.7880000 32.1460000 21.4310000 - 863 863 1 0.0000000 26.7880000 32.1460000 26.7880000 - 864 864 1 0.0000000 26.7880000 32.1460000 32.1460000 - diff --git a/examples/python/gjf_python/ff-argon.lmp b/examples/python/gjf_python/ff-argon.lmp deleted file mode 100644 index b6f7bc931a..0000000000 --- a/examples/python/gjf_python/ff-argon.lmp +++ /dev/null @@ -1,20 +0,0 @@ -############################# -#Atoms types - mass - charge# -############################# -#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# - -variable Ar equal 1 - -############# -#Atom Masses# -############# - -mass ${Ar} 39.903 - -########################### -#Pair Potentials - Tersoff# -########################### - -pair_style lj/cubic -pair_coeff * * 0.0102701 3.42 - diff --git a/examples/python/gjf_python/gjf.py b/examples/python/gjf_python/gjf.py deleted file mode 100644 index 37fc28bb79..0000000000 --- a/examples/python/gjf_python/gjf.py +++ /dev/null @@ -1,180 +0,0 @@ -"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019""" - -from mpi4py import MPI -from lammps import lammps -import lammps_tools as lt -import numpy as np - -comm = MPI.COMM_WORLD -rank = comm.Get_rank() - -""" LAMMPS VARIABLES """ - -# new file or restart -run_no = 0 - -# data files -infile = "argon.lmp" -restart_file = "final_restart.{}".format(run_no) -ff_file = "ff-argon.lmp" -outfile = "output.dat" - -# write final_restart -write_final_restart = False - -# random numbers -seed0 = 2357 -seed1 = 26588 -seed2 = 10669 - -# MD Parameters -# number of steps -nsteps = 50000 -# timestep -# dt = 0.001 -# starting simulation temp -temp_start = 10 -# final simulation temp -temp_final = 10 -# relaxation time -trel = 1 -# trajectory frequency -ntraj = 0 - -# Ensemble 0 = GJF u, 1 = GJF v, 2 = Nose-Hoover, 3 = Langevin, 4 = BDP (Currently all NVT) -ensemble = 0 - -# Output Parameters -nthermo = 200 -nout = int(nsteps / nthermo) # Important - -# output to screen and log file? -lammps_output = False -# Lammps Thermo -thermo = False - -python_output = True - -# Write output to file? -write_output = False - -if write_output is True: - data = open("{}".format(outfile), "w") - -if python_output is True: - if rank == 0: - print("dt, temp, ke, fke, pe, fpe") - -for j in range(20): - - # timestep - dt = 0.005*(j+1) - - if lammps_output is True: - lmp = lammps() - else: - lmp = lammps(cmdargs=["-screen", "none", "-log", "none"]) - - lmp.command("atom_style full") - lmp.command("units metal") - lmp.command("processors * * *") - lmp.command("neighbor 1 bin") - lmp.command("boundary p p p") - - if run_no is 0: - lmp.command("read_data {}".format(infile)) - else: - lmp.command("read_restart final_restart".format(run_no-1)) - - if thermo is True: - lmp.command("thermo_style custom time temp pe ke press vol cpu") - lmp.command("thermo {}".format(nthermo)) - lmp.command("thermo_modify flush yes") - - lmp.file("{}".format(ff_file)) - lmp.command("timestep {}".format(dt)) - - # get_per_atom_compute example with dim of two and within a group - # lmp.command("region rand block 5 20 5 20 5 20") - # lmp.command("group rand region rand") - # lmp.command("compute x rand property/atom x y") - # test = get_per_atom_compute(comm, lmp, "x", 2, group="rand") - - lmp.command("compute ke all ke/atom") - - lmp.command("compute pe all pe") - - if ntraj != 0: - lmp.command("dump 1 all dcd {} trajectory.dcd".format(ntraj)) - lmp.command("dump_modify 1 unwrap yes") - - if run_no == 0: - lmp.command("velocity all create {} {} mom yes dist gaussian".format(temp_start, seed0)) - lmp.command("fix nve all nve") - - if ensemble == 0: - # gjf u - lmp.command("fix lang all langevin {} {} {} {} gjf yes halfstep yes".format( - temp_start, temp_final, trel, seed1)) - elif ensemble == 1: - # gjf v - lmp.command("fix lang all langevin {} {} {} {} gjf yes".format( - temp_start, temp_final, trel, seed1)) - elif ensemble == 2: - # NH - lmp.command("fix nvt all nvt temp {} {} {}".format( - temp_start, temp_final, trel)) - elif ensemble == 3: - # lang - lmp.command("fix lang all langevin {} {} {} {} tally yes zero yes".format( - temp_start, temp_final, trel, seed1)) - elif ensemble == 4: - # BDP - lmp.command("fix stoch all temp/csvr {} {} {} {}".format( - temp_start, temp_final, trel, seed1)) - - natoms = lmp.extract_global("natoms", 0) - nlocal = lmp.extract_global("nlocal", 0) - ke_sum = lt.get_per_atom_compute(comm, lmp, "ke") - ke_2 = ke_sum**2 - pe_sum = 0 - pe_2 = 0 - temp_sum = 0 - - for i in range(nout): - nlocal = lmp.extract_global("nlocal", 0) - lmp.command("run {} pre no post no".format(nthermo)) - temp = lmp.extract_compute("thermo_temp", 0, 0) - ke = lt.get_per_atom_compute(comm, lmp, "ke") - pe = lmp.extract_compute("pe", 0, 0) - ke_sum += ke - ke_2 += ke**2 - pe_sum += pe - pe_2 += pe**2 - temp_sum += temp - - if python_output is True: - if rank == 0: - print("Time: {:.6f}, Temp: {:.6f}, KE: {:.6f}, PE: {:.6f}".format( - i*nthermo*dt, temp, ke.sum(), pe)) - - if write_final_restart is True: - lmp.command("write_restart {}".format(restart_file)) - - if rank == 0: - ke = ke_sum.sum() / (nout + 1) - fke = (np.sqrt((ke_2 - ke_sum ** 2 / (nout + 1)) / (nout + 1))).sum() - pe = pe_sum / nout - fpe = np.sqrt((pe_2 - pe_sum ** 2 / nout) / nout) - temp = temp_sum / nout - - if python_output is True: - print(dt, temp, ke, fke, pe, fpe) - - if write_output is True: - data.write("{:.6f} {:.6f} {:.6f} {:.6f} {:.6f} {:.6f}\n".format( - dt, temp, ke, fke, pe, fpe)) - data.flush() - -if write_output is True: - data.close() diff --git a/examples/python/gjf_python/lammps_tools.py b/examples/python/gjf_python/lammps_tools.py deleted file mode 100644 index f9f25eaa28..0000000000 --- a/examples/python/gjf_python/lammps_tools.py +++ /dev/null @@ -1,78 +0,0 @@ -"""Made by Charlie Sievers Ph.D. Candidate, UC Davis, Donadio Lab 2019""" - -from mpi4py import MPI -import numpy as np -import ctypes as ctypes - -""" USEFULL LAMMPS FUNCTION """ - - -def get_nlocal(lmp): - - nlocal = lmp.extract_global("nlocal", 0) - - return nlocal - - -def get_aid(lmp, group=None): - - if group is None: - c_aid = lmp.extract_atom("id", 0) - ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_int32 * get_nlocal(lmp))) - aid = np.frombuffer(ptr.contents, dtype=np.int32) - else: - try: - c_aid = lmp.extract_variable("aid", group, 1) - ptr = ctypes.cast(c_aid, ctypes.POINTER(ctypes.c_double * get_nlocal(lmp))) - aid = np.frombuffer(ptr.contents, dtype=np.double) - except ValueError: - lmp.command("variable aid atom id") - aid = get_aid(lmp, group) - - return aid - - -def get_per_atom_compute(comm, lmp, name, dim=1, dtype="double", group=None): - laid = get_aid(lmp, group) - nlocal = get_nlocal(lmp) - ngroup = comm.allgather(laid) - type = dim - if dim > 1: - type = 2 - for array in ngroup: - try: - aid = np.concatenate((aid, array)) - except UnboundLocalError: - aid = array - if dtype == "double": - mem_type = ctypes.c_double - elif dtype == "integer": - mem_type = ctypes.c_int - elif dtype == "bigint": - mem_type = ctypes.c_int32 - else: - print("{} not implemented".format(dtype)) - return - - tmp = lmp.extract_compute(name, 1, type) - if type == 1: - ptr = ctypes.cast(tmp, ctypes.POINTER(mem_type * nlocal)) - else: - ptr = ctypes.cast(tmp[0], ctypes.POINTER(mem_type * nlocal * dim)) - lcompute = comm.allgather(np.frombuffer(ptr.contents).reshape((-1, dim))) - for array in lcompute: - try: - compute = np.concatenate((compute, array)) - except UnboundLocalError: - compute = array - - aid = np.expand_dims(aid, axis=1) - - compute = np.concatenate((aid, compute), axis=-1) - compute = compute[compute[..., 0] != 0] - compute = compute[compute[..., 0].argsort()][..., 1:] - - if dim == 1: - compute = np.squeeze(compute, axis=-1) - - return compute \ No newline at end of file diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index ea0929a236..36671ba6a4 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -18,11 +18,10 @@ Niels Gronbech-Jensen (UC Davis) GJF-2GJ Formulation ------------------------------------------------------------------------- */ +#include "fix_langevin.h" #include #include #include -#include -#include "fix_langevin.h" #include "math_extra.h" #include "atom.h" #include "atom_vec_ellipsoid.h" @@ -30,8 +29,6 @@ #include "update.h" #include "modify.h" #include "compute.h" -#include "domain.h" -#include "region.h" #include "respa.h" #include "comm.h" #include "input.h" @@ -55,7 +52,8 @@ enum{CONSTANT,EQUAL,ATOM}; FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL), - flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL) + flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), + lv(NULL), wildcard(NULL), bias(NULL) { if (narg < 7) error->all(FLERR,"Illegal fix langevin command"); @@ -112,7 +110,10 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"gjf") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); if (strcmp(arg[iarg+1],"no") == 0) gjfflag = 0; - else if (strcmp(arg[iarg+1],"yes") == 0) gjfflag = 1; + else if (strcmp(arg[iarg+1],"yes") == 0) + error->all(FLERR,"GJF yes keyword is deprecated.\nPlease use vhalf or vfull."); + else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; hsflag = 0;} + else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; hsflag = 1;} else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; } else if (strcmp(arg[iarg],"omega") == 0) { @@ -141,14 +142,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg+1],"yes") == 0) zeroflag = 1; else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; - } else if (strcmp(arg[iarg],"halfstep") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); - if (gjfflag == 0) error->all(FLERR,"GJF must be set"); - if (tallyflag == 0) error->warning(FLERR,"Careful, tally is untested"); - if (strcmp(arg[iarg+1],"no") == 0) hsflag = 0; - else if (strcmp(arg[iarg+1],"yes") == 0) hsflag = 1; - else error->all(FLERR,"Illegal fix langevin command"); - iarg += 2; } else error->all(FLERR,"Illegal fix langevin command"); } @@ -168,6 +161,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : franprev = NULL; wildcard = NULL; lv = NULL; + bias = NULL; tforce = NULL; maxatom1 = maxatom2 = 0; @@ -218,6 +212,7 @@ FixLangevin::~FixLangevin() memory->destroy(franprev); memory->destroy(wildcard); if (hsflag) memory->destroy(lv); + if (temperature && temperature->tempbias) memory->destroy(bias); atom->delete_callback(id,0); } } @@ -300,6 +295,9 @@ void FixLangevin::init() if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; + if (strstr(update->integrate_style,"respa")) + error->one(FLERR,"Fix langevin gjf not implemented with respa capabilities"); + if (gjfflag) gjffac = 1.0/sqrt(1.0+update->dt/2.0/t_period); } @@ -331,6 +329,11 @@ void FixLangevin::setup(int vflag) wildcard[i][0] = v[i][0]; wildcard[i][1] = v[i][1]; wildcard[i][2] = v[i][2]; + if (tbiasflag == BIAS) { + bias[i][0] = 0.0; + bias[i][1] = 0.0; + bias[i][2] = 0.0; + } } } } @@ -357,34 +360,95 @@ void FixLangevin::post_integrate() int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; + if (tbiasflag == BIAS) { + double b[3] = {0.0, 0.0, 0.0}; + for (int i = 0; i < nlocal; i++) { + bias[i][0] = v[i][0]; + bias[i][1] = v[i][1]; + bias[i][2] = v[i][2]; + v[i][0] = wildcard[i][0]; + v[i][1] = wildcard[i][1]; + v[i][2] = wildcard[i][2]; + } + temperature->compute_scalar(); + for (int i = 0; i < nlocal; i++) { + temperature->remove_bias(i, v[i]); + wildcard[i][0] = v[i][0]; + wildcard[i][1] = v[i][1]; + wildcard[i][2] = v[i][2]; + if (wildcard[i][0] == 0.0) franprev[i][0] = 0.0; + if (wildcard[i][1] == 0.0) franprev[i][1] = 0.0; + if (wildcard[i][2] == 0.0) franprev[i][2] = 0.0; + temperature->restore_bias(i, v[i]); + b[0] = v[i][0] - wildcard[i][0]; + b[1] = v[i][1] - wildcard[i][1]; + b[2] = v[i][2] - wildcard[i][2]; + v[i][0] = bias[i][0]; + v[i][1] = bias[i][1]; + v[i][2] = bias[i][2]; + bias[i][0] = b[0]; + bias[i][1] = b[1]; + bias[i][2] = b[2]; + } + } if (rmass) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { dtfm = dtf / rmass[i]; - x[i][0] += -dt * v[i][0]; - x[i][1] += -dt * v[i][1]; - x[i][2] += -dt * v[i][2]; + x[i][0] -= dt * v[i][0]; + x[i][1] -= dt * v[i][1]; + x[i][2] -= dt * v[i][2]; v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); + if (tbiasflag == BIAS) + for (int j = 0; j < 3; j++) { + if (wildcard[i][j] == 0) { + v[i][j] /= gjffac; + } + v[i][j] += bias[i][j]; + if (wildcard[i][j] == 0){ + v[i][j] /= gjffac; + } + } x[i][0] += gjffac * dt * v[i][0]; x[i][1] += gjffac * dt * v[i][1]; x[i][2] += gjffac * dt * v[i][2]; + if (tbiasflag == BIAS) + for (int j = 0; j < 3; j++) { + if (wildcard[i][j] == 0) + v[i][j] *= gjffac; + } } } else { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { dtfm = dtf / mass[type[i]]; - x[i][0] += -dt * v[i][0]; - x[i][1] += -dt * v[i][1]; - x[i][2] += -dt * v[i][2]; + x[i][0] -= dt * v[i][0]; + x[i][1] -= dt * v[i][1]; + x[i][2] -= dt * v[i][2]; v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); + if (tbiasflag == BIAS) + for (int j = 0; j < 3; j++) { + if (wildcard[i][j] == 0) { + v[i][j] /= gjffac; + } + v[i][j] += bias[i][j]; + if (wildcard[i][j] == 0){ + v[i][j] /= gjffac; + } + } x[i][0] += gjffac * dt * v[i][0]; x[i][1] += gjffac * dt * v[i][1]; x[i][2] += gjffac * dt * v[i][2]; + if (tbiasflag == BIAS) + for (int j = 0; j < 3; j++) { + if (wildcard[i][j] == 0) + v[i][j] *= gjffac; + } } } } @@ -657,9 +721,17 @@ void FixLangevin::post_force_templated() if (Tp_TALLY) { if (Tp_GJF && update->ntimestep != update->beginstep){ - fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; - fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; - fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; + if (Tp_BIAS) { + temperature->remove_bias(i,v[i]); + fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; + fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; + fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; + temperature->restore_bias(i,v[i]); + } else { + fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; + fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; + fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; + } fran[0] *= gjffac; fran[1] *= gjffac; fran[2] *= gjffac; @@ -894,8 +966,9 @@ void FixLangevin::end_of_step() v[i][2] = lv[i][2]; } } - energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + - flangevin[i][2] * v[i][2]; + if (tallyflag) + energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + + flangevin[i][2] * v[i][2]; } if (tallyflag) { energy += energy_onestep * update->dt; @@ -953,7 +1026,7 @@ int FixLangevin::modify_param(int narg, char **arg) double FixLangevin::compute_scalar() { - if (!tallyflag || !flangevin_allocated) return 0.0; + if (!tallyflag && !flangevin_allocated) return 0.0; // capture the very first energy transfer to thermal reservoir @@ -1004,6 +1077,7 @@ double FixLangevin::memory_usage() double bytes = 0.0; if (gjfflag) bytes += atom->nmax*3*2 * sizeof(double); if (gjfflag) if (hsflag) bytes += atom->nmax*3 * sizeof(double); + if (gjfflag && tbiasflag == BIAS) bytes += atom->nmax*3 * sizeof(double); if (tallyflag) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; @@ -1018,6 +1092,7 @@ void FixLangevin::grow_arrays(int nmax) memory->grow(franprev,nmax,3,"fix_langevin:franprev"); memory->grow(wildcard,nmax,3,"fix_langevin:wildcard"); if (hsflag) memory->grow(lv,nmax,3,"fix_langevin:lv"); + if (tbiasflag == BIAS) memory->grow(bias,nmax,3,"fix_langevin:bias"); } /* ---------------------------------------------------------------------- @@ -1037,6 +1112,11 @@ void FixLangevin::copy_arrays(int i, int j, int /*delflag*/) lv[j][1] = lv[i][1]; lv[j][2] = lv[i][2]; } + if (tbiasflag == BIAS){ + bias[j][0] = bias[i][0]; + bias[j][1] = bias[i][1]; + bias[j][2] = bias[i][2]; + } } /* ---------------------------------------------------------------------- @@ -1057,6 +1137,11 @@ int FixLangevin::pack_exchange(int i, double *buf) buf[n++] = lv[i][1]; buf[n++] = lv[i][2]; } + if (tbiasflag == BIAS){ + buf[n++] = bias[i][0]; + buf[n++] = bias[i][1]; + buf[n++] = bias[i][2]; + } return n; } @@ -1078,5 +1163,10 @@ int FixLangevin::unpack_exchange(int nlocal, double *buf) lv[nlocal][1] = buf[n++]; lv[nlocal][2] = buf[n++]; } + if (tbiasflag == BIAS){ + bias[nlocal][0] = buf[n++]; + bias[nlocal][1] = buf[n++]; + bias[nlocal][2] = buf[n++]; + } return n; } diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 888734de04..1f9954153f 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -67,6 +67,7 @@ class FixLangevin : public Fix { double **franprev; double **lv; //2GJ velocity or half-step velocity double **wildcard; + double **bias; int nvalues; -- GitLab From d90d2316d1061230145b37ff61322b4b7f5945da Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2019 11:11:48 -0400 Subject: [PATCH 128/487] small tweak on include file list --- src/USER-MISC/pair_cosine_squared.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index 4c8d738cee..8307f0715e 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -14,11 +14,10 @@ Contributing authors: Eugen Rozic (University College London) ------------------------------------------------------------------------- */ +#include "pair_cosine_squared.h" #include -#include #include #include -#include "pair_cosine_squared.h" #include "atom.h" #include "comm.h" #include "force.h" -- GitLab From 11f1ba220b9bb1fa33e4f125a8b0f8a1ae521670 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2019 15:30:55 -0400 Subject: [PATCH 129/487] fix typo --- doc/src/fix.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix.txt b/doc/src/fix.txt index 409fde3503..e5036d5a73 100644 --- a/doc/src/fix.txt +++ b/doc/src/fix.txt @@ -244,7 +244,7 @@ accelerated styles exist. "mscg"_fix_mscg.html - apply MSCG method for force-matching to generate coarse grain models "msst"_fix_msst.html - multi-scale shock technique (MSST) integration "mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm -"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algrithm +"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algorithm "mvv/tdpd"_fix_mvv_dpd.html - constant temperature DPD using the modified velocity-Verlet algorithm "neb"_fix_neb.html - nudged elastic band (NEB) spring forces "nph"_fix_nh.html - constant NPH time integration via Nose/Hoover -- GitLab From 5f442d7b641cb697681ce70751be905b0d481afb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2019 15:31:22 -0400 Subject: [PATCH 130/487] add a couple of false positives --- doc/utils/sphinx-config/false_positives.txt | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 67252659bb..1d836c9235 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -421,6 +421,7 @@ coreshell cornflowerblue cornsilk corotate +corotation corotational correlator cosineshifted @@ -2991,6 +2992,7 @@ Waltham wavepacket wB Wbody +wca webpage Weckner WeinanE -- GitLab From 18725ce060d122622f78e44e6f87070ac8f3d1ee Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2019 15:42:32 -0400 Subject: [PATCH 131/487] reformat documentation to match typical LAMMPS conventions, change links --- doc/src/pair_cosine_squared.txt | 45 +++++++++++++-------- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 30 insertions(+), 16 deletions(-) diff --git a/doc/src/pair_cosine_squared.txt b/doc/src/pair_cosine_squared.txt index ee629d867f..f60e33f70d 100644 --- a/doc/src/pair_cosine_squared.txt +++ b/doc/src/pair_cosine_squared.txt @@ -39,27 +39,39 @@ Style {cosine/squared} computes a potential of the form :c,image(Eqs/pair_cosine_squared.jpg) -between two point particles, where (sigma, -epsilon) is the location of the (rightmost) minimum of the potential, as explained in the syntax section above. - -This potential was first used in \[1\] for a coarse-grained lipid membrane model. -It is generally very useful as a non-specific interaction potential because it is fully adjustable in depth and width while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0) smoothly, requiring no shifting and causing no related artifacts, tail energy calculations etc. This evidently requires {cutoff} to be larger than {sigma}. - -If the {wca} option is used then a Weeks-Chandler-Andersen potential \[2\] is added to the above specified cosine-squared potential, specifically the following: +between two point particles, where (sigma, -epsilon) is the location of +the (rightmost) minimum of the potential, as explained in the syntax +section above. + +This potential was first used in (Cooke)_#CKD for a coarse-grained lipid +membrane model. It is generally very useful as a non-specific +interaction potential because it is fully adjustable in depth and width +while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0) +smoothly, requiring no shifting and causing no related artifacts, tail +energy calculations etc. This evidently requires {cutoff} to be larger +than {sigma}. + +If the {wca} option is used then a Weeks-Chandler-Andersen potential +(Weeks)_#WCA is added to the above specified cosine-squared potential, +specifically the following: :c,image(Eqs/pair_cosine_squared_wca.jpg) -In this case, and this case only, the {sigma} parameter can be equal to {cutoff} (sigma = cutoff) which will result in ONLY the WCA potential being used (and print a warning), so the minimum will be attained at (sigma, 0). This is a convenience feature that enables a purely repulsive potential to be used without a need to define an additional pair style and use the hybrid styles. +In this case, and this case only, the {sigma} parameter can be equal to +{cutoff} (sigma = cutoff) which will result in ONLY the WCA potential +being used (and print a warning), so the minimum will be attained at +(sigma, 0). This is a convenience feature that enables a purely +repulsive potential to be used without a need to define an additional +pair style and use the hybrid styles. -The energy and force of this pair style for parameters epsilon = 1.0, sigma = 1.0, cutoff = 2.5, with and without the WCA potential, are shown in the graphs below: +The energy and force of this pair style for parameters epsilon = 1.0, +sigma = 1.0, cutoff = 2.5, with and without the WCA potential, are shown +in the graphs below: :c,image(JPG/pair_cosine_squared_graphs.jpg) :line -There are currently no accelerated versions of this potential, although this should be relatively easy to implement on the basis of the code for the accelerated versions of similar styles (e.g. lj/cut) and anyone needing them is encouraged to do so. - -:line - [Mixing, shift, table, tail correction, restart, rRESPA info]: Mixing is not supported for this style. @@ -89,7 +101,8 @@ package"_Build_package.html doc page for more info. [Default:] none -:link(CKD,http://doi.org/10.1103/PhysRevE.72.011506) -\[1\] "Cooke, Kremer and Deserno, Phys. Rev. E, 72, 011506 (2005)"_CKD -:link(WCA,http://doi.org/10.1063/1.1674820) -\[2\] "Weeks, Chandler and Andersen, J. Chem. Phys., 54, 5237 (1971)"_WCA +:link(CKD) +[(Cooke)] "Cooke, Kremer and Deserno, Phys. Rev. E, 72, 011506 (2005)" + +:link(WCA) +[(Weeks)] "Weeks, Chandler and Andersen, J. Chem. Phys., 54, 5237 (1971)" diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 1d836c9235..a829060bfe 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -356,6 +356,7 @@ Cii Cij cis civ +CKD Clang clearstore Cleary -- GitLab From 42239bf480fa02e3c173fb7298577883345d7368 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2019 15:51:49 -0400 Subject: [PATCH 132/487] update USER-MISC README --- src/USER-MISC/README | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 59ea453058..592e38697d 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -69,6 +69,7 @@ improper_style ring, Georgios Vogiatzis, gvog at chemeng.ntua.gr, 25 May 12 improper_style distance, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style agni, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 16 pair_style buck/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 +pair_style cosine/squared, Eugen Rozic, eugen.rozic.17 at ucl.ac.uk, 9 Aug 19 pair_style coul/diel, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11 pair_style coul/shield, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18 pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11 -- GitLab From fa6cf0fa8fd93f0794463d7bd5e8066e7b6cfd40 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2019 16:00:02 -0400 Subject: [PATCH 133/487] reduce compiler warnings --- src/USER-MISC/pair_cosine_squared.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index 8307f0715e..4544a6db43 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -453,8 +453,8 @@ void PairCosineSquared::compute(int eflag, int vflag) it is called only if rsq < cutsq[itype][jtype], no need to check that ------------------------------------------------------------------------- */ -double PairCosineSquared::single(int i, int j, int itype, int jtype, double rsq, - double factor_coul, double factor_lj, +double PairCosineSquared::single(int /* i */, int /* j */, int itype, int jtype, double rsq, + double /* factor_coul */, double factor_lj, double &fforce) { double r, r2inv, r6inv, cosone, force, energy; -- GitLab From 39050265c279ac662e5921ebb1afaa9ab26faeea Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Sun, 11 Aug 2019 20:23:57 -0700 Subject: [PATCH 134/487] Added gjf zero flag functionality and tbias functionality --- src/fix_langevin.cpp | 160 ++++++++++++++++++++++++++----------------- src/fix_langevin.h | 1 + 2 files changed, 99 insertions(+), 62 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 36671ba6a4..3dedce1b18 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -239,6 +239,8 @@ void FixLangevin::init() if (ascale && !atom->ellipsoid_flag) error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid"); + if (gjfflag && zeroflag && tallyflag) + error->warning(FLERR,"Fix langevin gjf zero and tally were all set"); // check variable if (tstr) { @@ -315,24 +317,29 @@ void FixLangevin::setup(int vflag) } if (gjfflag) { - // update v of atoms in group double ** v = atom->v; double **f = atom->f; int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; + double b[3] = {0.0,0.0,0.0}; for (int i = 0; i < nlocal; i++) { f[i][0] = wildcard[i][0]; f[i][1] = wildcard[i][1]; f[i][2] = wildcard[i][2]; + b[0] = v[i][0]; + b[1] = v[i][1]; + b[2] = v[i][2]; + if (tbiasflag == BIAS) temperature->remove_bias(i,v[i]); wildcard[i][0] = v[i][0]; wildcard[i][1] = v[i][1]; wildcard[i][2] = v[i][2]; if (tbiasflag == BIAS) { - bias[i][0] = 0.0; - bias[i][1] = 0.0; - bias[i][2] = 0.0; + temperature->restore_bias(i,v[i]); + bias[i][0] = b[0] - wildcard[i][0]; + bias[i][1] = b[1] - wildcard[i][1]; + bias[i][2] = b[2] - wildcard[i][2]; } } } @@ -360,37 +367,17 @@ void FixLangevin::post_integrate() int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; - if (tbiasflag == BIAS) { - double b[3] = {0.0, 0.0, 0.0}; - for (int i = 0; i < nlocal; i++) { - bias[i][0] = v[i][0]; - bias[i][1] = v[i][1]; - bias[i][2] = v[i][2]; - v[i][0] = wildcard[i][0]; - v[i][1] = wildcard[i][1]; - v[i][2] = wildcard[i][2]; - } - temperature->compute_scalar(); - for (int i = 0; i < nlocal; i++) { - temperature->remove_bias(i, v[i]); - wildcard[i][0] = v[i][0]; - wildcard[i][1] = v[i][1]; - wildcard[i][2] = v[i][2]; - if (wildcard[i][0] == 0.0) franprev[i][0] = 0.0; - if (wildcard[i][1] == 0.0) franprev[i][1] = 0.0; - if (wildcard[i][2] == 0.0) franprev[i][2] = 0.0; - temperature->restore_bias(i, v[i]); - b[0] = v[i][0] - wildcard[i][0]; - b[1] = v[i][1] - wildcard[i][1]; - b[2] = v[i][2] - wildcard[i][2]; - v[i][0] = bias[i][0]; - v[i][1] = bias[i][1]; - v[i][2] = bias[i][2]; - bias[i][0] = b[0]; - bias[i][1] = b[1]; - bias[i][2] = b[2]; - } + // zero option + double vsum[3],vsumall[3]; + bigint count; + + if (zeroflag) { + vsum[0] = vsum[1] = vsum[2] = 0.0; + count = group->count(igroup); + if (count == 0) + error->all(FLERR,"Cannot zero Langevin force of 0 atoms"); } + if (rmass) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { @@ -404,11 +391,7 @@ void FixLangevin::post_integrate() if (tbiasflag == BIAS) for (int j = 0; j < 3; j++) { if (wildcard[i][j] == 0) { - v[i][j] /= gjffac; - } - v[i][j] += bias[i][j]; - if (wildcard[i][j] == 0){ - v[i][j] /= gjffac; + v[i][j] /= gjffac * gjffac; } } x[i][0] += gjffac * dt * v[i][0]; @@ -418,6 +401,8 @@ void FixLangevin::post_integrate() for (int j = 0; j < 3; j++) { if (wildcard[i][j] == 0) v[i][j] *= gjffac; + v[i][j] += bias[i][j]; + x[i][j] += dt * bias[i][j]; } } @@ -434,11 +419,7 @@ void FixLangevin::post_integrate() if (tbiasflag == BIAS) for (int j = 0; j < 3; j++) { if (wildcard[i][j] == 0) { - v[i][j] /= gjffac; - } - v[i][j] += bias[i][j]; - if (wildcard[i][j] == 0){ - v[i][j] /= gjffac; + v[i][j] /= gjffac*gjffac; } } x[i][0] += gjffac * dt * v[i][0]; @@ -446,10 +427,31 @@ void FixLangevin::post_integrate() x[i][2] += gjffac * dt * v[i][2]; if (tbiasflag == BIAS) for (int j = 0; j < 3; j++) { - if (wildcard[i][j] == 0) - v[i][j] *= gjffac; + if (wildcard[i][j] == 0) + v[i][j] *= gjffac; + v[i][j] += bias[i][j]; + x[i][j] += dt * bias[i][j]; } + if (zeroflag){ + vsum[0] += gjffac * dtfm * franprev[i][0]; + vsum[1] += gjffac * dtfm * franprev[i][1]; + vsum[2] += gjffac * dtfm * franprev[i][2]; + } + } + } + + if (zeroflag) { + MPI_Allreduce(vsum,vsumall,3,MPI_DOUBLE,MPI_SUM,world); + vsumall[0] /= count; + vsumall[1] /= count; + vsumall[2] /= count; + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + v[i][0] -= vsumall[0]; + v[i][1] -= vsumall[1]; + v[i][2] -= vsumall[2]; } + } } } @@ -664,26 +666,34 @@ void FixLangevin::post_force_templated() flangevin_allocated = 1; } - if (Tp_BIAS) temperature->compute_scalar(); + if (Tp_BIAS && !gjfflag) temperature->compute_scalar(); + else if (Tp_BIAS && update->ntimestep == update->beginstep && gjfflag) temperature->compute_scalar(); for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; - gamma1 *= 1.0/ratio[type[i]]; - gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; + gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v; + gamma1 *= 1.0 / ratio[type[i]]; + gamma2 *= 1.0 / sqrt(ratio[type[i]]) * tsqrt; } else { gamma1 = gfactor1[type[i]]; gamma2 = gfactor2[type[i]] * tsqrt; } - fran[0] = gamma2*random->gaussian(); - fran[1] = gamma2*random->gaussian(); - fran[2] = gamma2*random->gaussian(); + if (!gjfflag) { + fran[0] = gamma2 * random->uniform(); + fran[1] = gamma2 * random->uniform(); + fran[2] = gamma2 * random->uniform(); + } else { + fran[0] = gamma2 * random->gaussian(); + fran[1] = gamma2 * random->gaussian(); + fran[2] = gamma2 * random->gaussian(); + } if (Tp_BIAS) { + double b[3] = {0.0,0.0,0.0}; temperature->remove_bias(i,v[i]); fdrag[0] = gamma1*v[i][0]; fdrag[1] = gamma1*v[i][1]; @@ -693,9 +703,9 @@ void FixLangevin::post_force_templated() if (v[i][2] == 0.0) fran[2] = 0.0; temperature->restore_bias(i,v[i]); } else { - fdrag[0] = gamma1*v[i][0]; - fdrag[1] = gamma1*v[i][1]; - fdrag[2] = gamma1*v[i][2]; + fdrag[0] = gamma1*v[i][0];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][0]; + fdrag[1] = gamma1*v[i][1];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][1]; + fdrag[2] = gamma1*v[i][2];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][2]; } if (Tp_GJF) { @@ -706,13 +716,14 @@ void FixLangevin::post_force_templated() rantemp[0] = fran[0]; rantemp[1] = fran[1]; rantemp[2] = fran[2]; + fran[0] = franprev[i][0]; fran[1] = franprev[i][1]; fran[2] = franprev[i][2]; - fdrag[0] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; - fdrag[1] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; - fdrag[2] *= -2*t_period*(2*gjffac-1/gjffac-1)/dt; + fdrag[0] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt; + fdrag[1] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt; + fdrag[2] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt; } f[i][0] += fdrag[0] + fran[0]; @@ -747,9 +758,16 @@ void FixLangevin::post_force_templated() } if (Tp_ZERO) { - fsum[0] += fran[0]; - fsum[1] += fran[1]; - fsum[2] += fran[2]; + if (!gjfflag){ + fsum[0] += fran[0]; + fsum[1] += fran[1]; + fsum[2] += fran[2]; + } + else { + fsum[0] += franprev[i][0]; + fsum[1] += franprev[i][1]; + fsum[2] += franprev[i][2]; + } } if (Tp_GJF) @@ -762,6 +780,11 @@ void FixLangevin::post_force_templated() lv[i][0] = v[i][0]; lv[i][1] = v[i][1]; lv[i][2] = v[i][2]; + if (tbiasflag == BIAS) { + lv[i][0] += bias[i][0]; + lv[i][1] += bias[i][1]; + lv[i][2] += bias[i][2]; + } } } } @@ -949,17 +972,30 @@ void FixLangevin::end_of_step() double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; + double b[3] = {0.0,0.0,0.0}; + + if (gjfflag && tbiasflag == BIAS) temperature->compute_scalar(); energy_onestep = 0.0; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { if (gjfflag){ + b[0] = v[i][0]; + b[1] = v[i][1]; + b[2] = v[i][2]; f[i][0] = wildcard[i][0]; f[i][1] = wildcard[i][1]; f[i][2] = wildcard[i][2]; + if (tbiasflag == BIAS) temperature->remove_bias(i,v[i]); wildcard[i][0] = v[i][0]; wildcard[i][1] = v[i][1]; wildcard[i][2] = v[i][2]; + if (tbiasflag == BIAS) { + bias[i][0] = b[0] - v[i][0]; + bias[i][1] = b[1] - v[i][1]; + bias[i][2] = b[2] - v[i][2]; + temperature->restore_bias(i, v[i]); + } if (hsflag){ v[i][0] = lv[i][0]; v[i][1] = lv[i][1]; diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 1f9954153f..9cd1ecb66a 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -68,6 +68,7 @@ class FixLangevin : public Fix { double **lv; //2GJ velocity or half-step velocity double **wildcard; double **bias; + double cm[3]; int nvalues; -- GitLab From ff09c191493a1ebd6ec87159c25d1ab64749c8e7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Tue, 13 Aug 2019 00:10:50 +0200 Subject: [PATCH 135/487] documentation for fix_wall_region morse --- doc/src/fix_wall_region.txt | 32 ++++++++++++++++++++++---------- 1 file changed, 22 insertions(+), 10 deletions(-) diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt index 559a2f0d89..2ae73e8217 100644 --- a/doc/src/fix_wall_region.txt +++ b/doc/src/fix_wall_region.txt @@ -10,19 +10,23 @@ fix wall/region command :h3 [Syntax:] -fix ID group-ID wall/region region-ID style epsilon sigma cutoff :pre - -ID, group-ID are documented in "fix"_fix.html command -wall/region = style name of this fix command -region-ID = region whose boundary will act as wall -style = {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} -epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) -sigma = size factor for wall-particle interaction (distance units) -cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :ul +fix ID group-ID wall/region region-ID style epsilon sigma cutoff args ... :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +wall/region = style name of this fix command :l +region-ID = region whose boundary will act as wall :l +style = {lj93} or {lj126} or {lj1043} or {morse} or {colloid} or {harmonic} :l +epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) :l +sigma = size factor for wall-particle interaction (distance units) :l +cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :l +args = :l + alpha (width parameter), if style = {morse} + {none}, if style = {lj93/lj126/lj1043/colloid/harmonic} :pre [Examples:] -fix wall all wall/region mySphere lj93 1.0 1.0 2.5 :pre +fix wall all wall/region mySphere lj93 1.0 1.0 2.5 +fix wall all wall/region box_top morse 1.0 1.0 3.0 1.5 :pre [Description:] @@ -116,6 +120,12 @@ For style {wall/lj1043}, the energy E is given by the 10/4/3 potential: :c,image(Eqs/fix_wall_lj1043.jpg) +for style {wall/morse}, the energy E is given by the Morse potential: + +:c,image(Eqs/pair_morse.jpg) + +where {r_0 = sigma} and {D_0 = epsilon}. + For style {colloid}, the energy E is given by an integrated form of the "pair_style colloid"_pair_colloid.html potential: @@ -179,7 +189,9 @@ option for this fix. "fix wall/lj93"_fix_wall.html, "fix wall/lj126"_fix_wall.html, +"fix wall/lj1043"_fix_wall.html, "fix wall/colloid"_fix_wall.html, +"fix wall/harmonic"_fix_wall.html, "fix wall/gran"_fix_wall_gran.html [Default:] none -- GitLab From 47533bc5260c7959c15393e0ec66d466ed0267a6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Eugen=20Ro=C5=BEi=C4=87?= Date: Tue, 13 Aug 2019 00:31:03 +0200 Subject: [PATCH 136/487] Update fix_wall_region.txt --- doc/src/fix_wall_region.txt | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt index 2ae73e8217..8d3b6aebae 100644 --- a/doc/src/fix_wall_region.txt +++ b/doc/src/fix_wall_region.txt @@ -22,6 +22,7 @@ cutoff = distance from wall at which wall-particle interaction is cut off (dista args = :l alpha (width parameter), if style = {morse} {none}, if style = {lj93/lj126/lj1043/colloid/harmonic} :pre +:ule [Examples:] @@ -120,7 +121,7 @@ For style {wall/lj1043}, the energy E is given by the 10/4/3 potential: :c,image(Eqs/fix_wall_lj1043.jpg) -for style {wall/morse}, the energy E is given by the Morse potential: +For style {wall/morse}, the energy E is given by the Morse potential: :c,image(Eqs/pair_morse.jpg) -- GitLab From 8078ac38493eb08d56f9c377c905ce7725ca6f00 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Mon, 12 Aug 2019 15:32:13 -0700 Subject: [PATCH 137/487] cleaned up src files --- src/fix_langevin.cpp | 36 ++++++++++++++++++++++-------------- src/fix_langevin.h | 3 +-- 2 files changed, 23 insertions(+), 16 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 3dedce1b18..c2e56881b7 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -240,7 +240,8 @@ void FixLangevin::init() error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid"); if (gjfflag && zeroflag && tallyflag) - error->warning(FLERR,"Fix langevin gjf zero and tally were all set"); + error->warning(FLERR, + "Fix langevin: gjf, zero, and tally were all set correct energy tallying is not guaranteed"); // check variable if (tstr) { @@ -283,9 +284,14 @@ void FixLangevin::init() if (!atom->rmass) { for (int i = 1; i <= atom->ntypes; i++) { gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v; - gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / - force->ftm2v; + if (gjfflag) + gfactor2[i] = sqrt(atom->mass[i]) * + sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / + force->ftm2v; + else + gfactor2[i] = sqrt(atom->mass[i]) * + sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + force->ftm2v; gfactor1[i] *= 1.0/ratio[i]; gfactor2[i] *= 1.0/sqrt(ratio[i]); } @@ -674,7 +680,10 @@ void FixLangevin::post_force_templated() if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v; + if (gjfflag) + gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v; + else + gamma2 = sqrt(rmass[i]) * sqrt(24.0 * boltz / t_period / dt / mvv2e) / ftm2v; gamma1 *= 1.0 / ratio[type[i]]; gamma2 *= 1.0 / sqrt(ratio[type[i]]) * tsqrt; } else { @@ -682,18 +691,17 @@ void FixLangevin::post_force_templated() gamma2 = gfactor2[type[i]] * tsqrt; } - if (!gjfflag) { - fran[0] = gamma2 * random->uniform(); - fran[1] = gamma2 * random->uniform(); - fran[2] = gamma2 * random->uniform(); - } else { + if (gjfflag) { fran[0] = gamma2 * random->gaussian(); fran[1] = gamma2 * random->gaussian(); fran[2] = gamma2 * random->gaussian(); + } else { + fran[0] = gamma2 * random->uniform(); + fran[1] = gamma2 * random->uniform(); + fran[2] = gamma2 * random->uniform(); } if (Tp_BIAS) { - double b[3] = {0.0,0.0,0.0}; temperature->remove_bias(i,v[i]); fdrag[0] = gamma1*v[i][0]; fdrag[1] = gamma1*v[i][1]; @@ -703,9 +711,9 @@ void FixLangevin::post_force_templated() if (v[i][2] == 0.0) fran[2] = 0.0; temperature->restore_bias(i,v[i]); } else { - fdrag[0] = gamma1*v[i][0];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][0]; - fdrag[1] = gamma1*v[i][1];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][1]; - fdrag[2] = gamma1*v[i][2];// - gjffac*(dtf / mass[type[i]])*gamma1*franprev[i][2]; + fdrag[0] = gamma1*v[i][0]; + fdrag[1] = gamma1*v[i][1]; + fdrag[2] = gamma1*v[i][2]; } if (Tp_GJF) { diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 9cd1ecb66a..939b161c35 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -67,8 +67,7 @@ class FixLangevin : public Fix { double **franprev; double **lv; //2GJ velocity or half-step velocity double **wildcard; - double **bias; - double cm[3]; + double **bias; //Bias velocity int nvalues; -- GitLab From e4e2342641a42dea2eec7c941f8f3d45c4fff525 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2019 11:01:14 -0400 Subject: [PATCH 138/487] no need to include mpi.h in headers that include pointers.h (directly or indirectly) --- src/comm_tiled.h | 1 - src/irregular.h | 1 - src/rcb.h | 1 - src/read_dump.h | 1 - 4 files changed, 4 deletions(-) diff --git a/src/comm_tiled.h b/src/comm_tiled.h index 4ceba44d4c..679be195aa 100644 --- a/src/comm_tiled.h +++ b/src/comm_tiled.h @@ -14,7 +14,6 @@ #ifndef LMP_COMM_TILED_H #define LMP_COMM_TILED_H -#include #include "comm.h" namespace LAMMPS_NS { diff --git a/src/irregular.h b/src/irregular.h index 7a3613b4e1..01fe40c46b 100644 --- a/src/irregular.h +++ b/src/irregular.h @@ -14,7 +14,6 @@ #ifndef LMP_IRREGULAR_H #define LMP_IRREGULAR_H -#include #include "pointers.h" namespace LAMMPS_NS { diff --git a/src/rcb.h b/src/rcb.h index f65ee2388a..555c4142b5 100644 --- a/src/rcb.h +++ b/src/rcb.h @@ -14,7 +14,6 @@ #ifndef LAMMPS_RCB_H #define LAMMPS_RCB_H -#include #include "pointers.h" namespace LAMMPS_NS { diff --git a/src/read_dump.h b/src/read_dump.h index 6fb4f11ed1..66c05cc445 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -22,7 +22,6 @@ CommandStyle(read_dump,ReadDump) #ifndef LMP_READ_DUMP_H #define LMP_READ_DUMP_H -#include #include "pointers.h" namespace LAMMPS_NS { -- GitLab From f2068ece84baf0cf3b5fa0f28cba819b905ea814 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Tue, 13 Aug 2019 16:06:17 -0700 Subject: [PATCH 139/487] restored regular langevin functionality --- src/fix_langevin.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index c2e56881b7..d323453cdb 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -680,7 +680,7 @@ void FixLangevin::post_force_templated() if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - if (gjfflag) + if (Tp_GJF) gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v; else gamma2 = sqrt(rmass[i]) * sqrt(24.0 * boltz / t_period / dt / mvv2e) / ftm2v; @@ -691,14 +691,14 @@ void FixLangevin::post_force_templated() gamma2 = gfactor2[type[i]] * tsqrt; } - if (gjfflag) { + if (Tp_GJF) { fran[0] = gamma2 * random->gaussian(); fran[1] = gamma2 * random->gaussian(); fran[2] = gamma2 * random->gaussian(); } else { - fran[0] = gamma2 * random->uniform(); - fran[1] = gamma2 * random->uniform(); - fran[2] = gamma2 * random->uniform(); + fran[0] = gamma2 * (random->uniform()-0.5); + fran[1] = gamma2 * (random->uniform()-0.5); + fran[2] = gamma2 * (random->uniform()-0.5); } if (Tp_BIAS) { @@ -766,7 +766,7 @@ void FixLangevin::post_force_templated() } if (Tp_ZERO) { - if (!gjfflag){ + if (!Tp_GJF){ fsum[0] += fran[0]; fsum[1] += fran[1]; fsum[2] += fran[2]; -- GitLab From 37a046cf1eadee8d20fcfbaa6b744680bdbb0f68 Mon Sep 17 00:00:00 2001 From: "Jibril B. Coulibaly" <43829860+jibril-b-coulibaly@users.noreply.github.com> Date: Wed, 14 Aug 2019 17:39:56 -0500 Subject: [PATCH 140/487] Update pair_granular.cpp Modified PairGranular::single function to return the total normal force into argument fforce. This was done for pair styles gran/* but not for the granular pari_style, resulting in the variable fforce being uninitialized. --- src/GRANULAR/pair_granular.cpp | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index b87e64a456..2813035ebb 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -1630,7 +1630,11 @@ double PairGranular::single(int i, int j, int itype, int jtype, magtortwist = -Mtcrit * signtwist; // eq 34 } } - + + // set force and return no energy + + fforce = Fntot*rinv; + // set single_extra quantities svector[0] = fs1; -- GitLab From 259176c590f241445d13ffe011143fed9f41f00a Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Wed, 14 Aug 2019 17:16:10 -0600 Subject: [PATCH 141/487] Add user-agent setting to kim_query curl command --- src/KIM/kim_query.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index cddc81c333..8ceefeceaf 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -64,6 +64,8 @@ #include "input.h" #include "modify.h" #include "variable.h" +#include "version.h" +#include "info.h" #include "fix_store_kim.h" #if defined(LMP_KIM_CURL) @@ -242,6 +244,10 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg, curl_easy_setopt(handle, CURLOPT_SSL_VERIFYPEER, 0L); curl_easy_setopt(handle, CURLOPT_SSL_VERIFYHOST, 0L); #endif + std::string user_agent = std::string("kim_query--LAMMPS/") + + LAMMPS_VERSION + + " (" + Info::get_os_info() + ")"; + curl_easy_setopt(handle, CURLOPT_USERAGENT, user_agent.c_str()); curl_easy_setopt(handle, CURLOPT_URL, url.c_str()); curl_easy_setopt(handle, CURLOPT_FOLLOWLOCATION, 1L); -- GitLab From edbd525bcb19ac1bce446eaf056ff4354268b2d2 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 14 Aug 2019 17:16:43 -0600 Subject: [PATCH 142/487] cmake: install chain.x as well --- cmake/CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index e961fe25d3..91fb930be2 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -589,6 +589,7 @@ if(BUILD_TOOLS) enable_language(Fortran) add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f) target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) + install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR}) endif() enable_language(C) -- GitLab From cd77f71e99aefa5bd57ffc91bc36de26f390af6b Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 15 Aug 2019 12:56:15 -0600 Subject: [PATCH 143/487] cmake: add version check for kim-api --- cmake/Modules/FindKIM-API.cmake | 28 +++++++++++++++++++++++++++- cmake/Modules/Packages/KIM.cmake | 4 ++-- 2 files changed, 29 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/FindKIM-API.cmake b/cmake/Modules/FindKIM-API.cmake index 5108b0f98c..4185d1ac5a 100644 --- a/cmake/Modules/FindKIM-API.cmake +++ b/cmake/Modules/FindKIM-API.cmake @@ -37,6 +37,26 @@ # KIM-API-CMAKE_Fortran_COMPILER # +function(_KIMAPI_GET_VERSION _OUT_ver _version_hdr) + if(NOT EXISTS ${_version_hdr}) + message(FATAL_ERROR "Header file ${_version_hdr} not found (check value of KIM-API_INCLUDE_DIR)") + endif() + foreach(_var KIM_VERSION_MAJOR KIM_VERSION_MINOR KIM_VERSION_PATCH) + file(STRINGS ${_version_hdr} _contents REGEX "#define ${_var}[ \t]+") + if(_contents) + string(REGEX REPLACE ".*#define ${_var}[ \t]+([0-9.]+).*" "\\1" _${_var} "${_contents}") + if(NOT ${_${_var}}) + message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, got empty return!") + elseif(NOT ${_${_var}} MATCHES "^[0-9]+$") + message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, excepted a number but got ${_${_var}}!") + endif() + else() + message(FATAL_ERROR "No ${_var} line found in include file ${_version_hdr}") + endif() + endforeach() + set(${_OUT_ver} ${_KIM_VERSION_MAJOR}.${_KIM_VERSION_MINOR}.${_KIM_VERSION_PATCH} PARENT_SCOPE) +endfunction() + if(KIM-API_FIND_QUIETLY) set(REQ_OR_QUI "QUIET") else() @@ -54,6 +74,12 @@ if(KIM-API_FOUND) pkg_get_variable(KIM-API_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER) endif() +if(KIM-API_INCLUDEDIR) + _KIMAPI_GET_VERSION(KIM-API_VERSION ${KIM-API_INCLUDEDIR}/KIM_Version.h) +else() + set(KIM-API_VERSION 0) +endif() + # handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE # if all listed variables are TRUE -find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES) +find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES VERSION_VAR KIM-API_VERSION) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 31586bfbe0..259d8f057c 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -5,7 +5,7 @@ if(PKG_KIM) list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES}) add_definitions(-DLMP_KIM_CURL) endif() - find_package(KIM-API QUIET) + find_package(KIM-API 2.1 QUIET) if(KIM-API_FOUND) set(DOWNLOAD_KIM_DEFAULT OFF) else() @@ -42,7 +42,7 @@ if(PKG_KIM) set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}) list(APPEND LAMMPS_DEPS kim_build) else() - find_package(KIM-API REQUIRED) + find_package(KIM-API 2.1 REQUIRED) endif() list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}") include_directories(${KIM-API_INCLUDE_DIRS}) -- GitLab From 578bcf0fb0d22842f360352acd0f2d696bde8822 Mon Sep 17 00:00:00 2001 From: "Dan S. Bolintineanu" Date: Fri, 16 Aug 2019 01:19:08 -0600 Subject: [PATCH 144/487] Fixes normal force calculation bug in fix wall granular, allows twisting to be used without rolling in fix/wall/gran --- src/GRANULAR/fix_wall_gran.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index 8513fc702b..15c8c7519c 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -1149,11 +1149,11 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, else{ knfac = E; //Hooke a = sqrt(dR); + Fne = knfac*delta; if (normal_model != HOOKE) { Fne *= a; knfac *= a; } - Fne = knfac*delta; if (normal_model == DMT) Fne -= 4*MY_PI*normal_coeffs[3]*Reff; } @@ -1294,10 +1294,12 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, // rolling resistance //**************************************** - if (roll_model != ROLL_NONE) { + if (roll_model != ROLL_NONE || twist_model != NONE) { relrot1 = omega[0]; relrot2 = omega[1]; relrot3 = omega[2]; + } + if (roll_model != ROLL_NONE){ // rolling velocity, see eq. 31 of Wang et al, Particuology v 23, p 49 (2015) // This is different from the Marshall papers, -- GitLab From 42711245a2a8601ed8efeb59b8be2e060992861f Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Fri, 16 Aug 2019 10:08:23 -0600 Subject: [PATCH 145/487] bump kim-api to 2.1.3 --- cmake/Modules/Packages/KIM.cmake | 4 ++-- lib/kim/Install.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 31586bfbe0..43f95125c8 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -28,8 +28,8 @@ if(PKG_KIM) message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler") endif() ExternalProject_Add(kim_build - URL https://s3.openkim.org/kim-api/kim-api-2.1.2.txz - URL_MD5 6ac52e14ef52967fc7858220b208cba5 + URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz + URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8 BINARY_DIR build CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} diff --git a/lib/kim/Install.py b/lib/kim/Install.py index 836b5ba205..2a70a720af 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py', # settings thisdir = fullpath('.') -version = "kim-api-2.1.2" +version = "kim-api-2.1.3" # help message -- GitLab From 379fa2214711cff4f0531dcf2b8d61c34109aee5 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 16 Aug 2019 10:30:09 -0600 Subject: [PATCH 146/487] FindKIM-API.cmake: address Ryan's comments --- cmake/Modules/FindKIM-API.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/FindKIM-API.cmake b/cmake/Modules/FindKIM-API.cmake index 4185d1ac5a..17c195e62f 100644 --- a/cmake/Modules/FindKIM-API.cmake +++ b/cmake/Modules/FindKIM-API.cmake @@ -44,8 +44,8 @@ function(_KIMAPI_GET_VERSION _OUT_ver _version_hdr) foreach(_var KIM_VERSION_MAJOR KIM_VERSION_MINOR KIM_VERSION_PATCH) file(STRINGS ${_version_hdr} _contents REGEX "#define ${_var}[ \t]+") if(_contents) - string(REGEX REPLACE ".*#define ${_var}[ \t]+([0-9.]+).*" "\\1" _${_var} "${_contents}") - if(NOT ${_${_var}}) + string(REGEX REPLACE ".*#define ${_var}[ \t]+([0-9]+).*" "\\1" _${_var} "${_contents}") + if(${_${_var}} STREQUAL "") message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, got empty return!") elseif(NOT ${_${_var}} MATCHES "^[0-9]+$") message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, excepted a number but got ${_${_var}}!") -- GitLab From b72215fe026ecf4944c161bda578f8323bca7c8f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2019 12:43:37 -0400 Subject: [PATCH 147/487] add support for automated checksumming of downloaded sources to kim api conventional build --- lib/kim/Install.py | 36 ++++++++++++++++++++++++++---------- 1 file changed, 26 insertions(+), 10 deletions(-) diff --git a/lib/kim/Install.py b/lib/kim/Install.py index 2a70a720af..33d0071dde 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -10,7 +10,7 @@ import sys, os, subprocess, shutil from argparse import ArgumentParser sys.path.append('..') -from install_helpers import fullpath, geturl +from install_helpers import fullpath, geturl, checkmd5sum parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") @@ -18,7 +18,15 @@ parser = ArgumentParser(prog='Install.py', # settings thisdir = fullpath('.') -version = "kim-api-2.1.3" +version = "2.1.3" + +# known checksums for different KIM-API versions. used to validate the download. +checksums = { \ + '2.1.2' : '6ac52e14ef52967fc7858220b208cba5', \ + '2.1.3' : '6ee829a1bbba5f8b9874c88c4c4ebff8', \ + } + + # help message @@ -50,7 +58,7 @@ pgroup.add_argument("-n", "--nobuild", action="store_true", help="use the previously downloaded and compiled base KIM API.") pgroup.add_argument("-p", "--path", help="specify location of existing KIM API installation.") -parser.add_argument("-v", "--version", default=version, +parser.add_argument("-v", "--version", default=version, choices=checksums.keys(), help="set version of KIM API library to download and build (default: %s)" % version) parser.add_argument("-a", "--add", help="add single KIM model or model driver. If adding 'everything', then all available OpenKIM models are added (may take a long time)") @@ -73,6 +81,7 @@ if addflag and addmodelname == "everything": everythingflag = True buildflag = True verboseflag = args.verbose +version = args.version if pathflag: buildflag = False @@ -81,7 +90,7 @@ if pathflag: sys.exit("KIM API path %s does not exist" % kimdir) kimdir = fullpath(kimdir) -url = "https://s3.openkim.org/kim-api/%s.txz" % version +url = "https://s3.openkim.org/kim-api/kim-api-%s.txz" % version # set KIM API directory @@ -115,21 +124,28 @@ if buildflag: # download entire kim-api tarball print("Downloading kim-api tarball ...") - geturl(url, "%s/%s.txz" % (thisdir, version)) + filename = "kim-api-%s.txz" % version + geturl(url, "%s/%s" % (thisdir, filename)) + + # verify downloaded archive integrity via md5 checksum, if known. + if version in checksums: + if not checkmd5sum(checksums[version], filename): + sys.exit("Checksum for KIM-API library does not match") + print("Unpacking kim-api tarball ...") - cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir, version, version) + cmd = 'cd "%s"; rm -rf "kim-api-%s"; tar -xJvf %s' % (thisdir, version, filename) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # configure kim-api print("Configuring kim-api ...") - cmd = 'cd "%s/%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) + cmd = 'cd "%s/kim-api-%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # build kim-api print("Building kim-api ...") - cmd = 'cd "%s/%s/build" && make -j2' % (thisdir, version) + cmd = 'cd "%s/kim-api-%s/build" && make -j2' % (thisdir, version) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) @@ -137,7 +153,7 @@ if buildflag: # install kim-api print("Installing kim-api ...") - cmd = 'cd "%s/%s/build" && make -j2 install' % (thisdir, version) + cmd = 'cd "%s/kim-api-%s/build" && make -j2 install' % (thisdir, version) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) @@ -145,7 +161,7 @@ if buildflag: # remove source files print("Removing kim-api source and build files ...") - cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir, version, version) + cmd = 'cd "%s"; rm -rf kim-api-%s; rm -rf kim-api-%s.txz' % (thisdir, version, version) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # add all OpenKIM models, if desired -- GitLab From 2f531d0dab7d3bf373a79f3d7fa0197ceb1bfaa2 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 16 Aug 2019 12:05:20 -0600 Subject: [PATCH 148/487] Update FindKIM-API.cmake --- cmake/Modules/FindKIM-API.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/Modules/FindKIM-API.cmake b/cmake/Modules/FindKIM-API.cmake index 17c195e62f..ac25e9ca64 100644 --- a/cmake/Modules/FindKIM-API.cmake +++ b/cmake/Modules/FindKIM-API.cmake @@ -77,7 +77,7 @@ endif() if(KIM-API_INCLUDEDIR) _KIMAPI_GET_VERSION(KIM-API_VERSION ${KIM-API_INCLUDEDIR}/KIM_Version.h) else() - set(KIM-API_VERSION 0) + message(FATAL_ERROR "KIM-API_INCLUDEDIR not defined") endif() # handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE -- GitLab From cc14103f28f65a8610780f6e1f73676214e95cca Mon Sep 17 00:00:00 2001 From: "Jibril B. Coulibaly" Date: Fri, 16 Aug 2019 15:22:15 -0500 Subject: [PATCH 149/487] Bug fixes in granular pair style: - correct formula for tangent forces in style with no history in compute() and in single() functions - remove tangent history update in the single() function - implement correct output for tangent, normal and rolling forces in single() function - correct typos in documentation --- doc/src/pair_granular.txt | 8 +++---- src/GRANULAR/pair_granular.cpp | 42 +++++++++++++++------------------- 2 files changed, 23 insertions(+), 27 deletions(-) diff --git a/doc/src/pair_granular.txt b/doc/src/pair_granular.txt index f16cd9fe0b..ccfe805b67 100644 --- a/doc/src/pair_granular.txt +++ b/doc/src/pair_granular.txt @@ -100,7 +100,7 @@ on particle {i} due to contact with particle {j} is given by: \mathbf\{F\}_\{ne, Hooke\} = k_N \delta_\{ij\} \mathbf\{n\} \end\{equation\} -Where \(\delta = R_i + R_j - \|\mathbf\{r\}_\{ij\}\|\) is the particle +Where \(\delta_\{ij\} = R_i + R_j - \|\mathbf\{r\}_\{ij\}\|\) is the particle overlap, \(R_i, R_j\) are the particle radii, \(\mathbf\{r\}_\{ij\} = \mathbf\{r\}_i - \mathbf\{r\}_j\) is the vector separating the two particle centers (note the i-j ordering so that \(F_\{ne\}\) is @@ -411,8 +411,8 @@ option by an additional factor of {a}, the radius of the contact region. The tan \mathbf\{F\}_t = -min(\mu_t F_\{n0\}, \|-k_t a \mathbf\{\xi\} + \mathbf\{F\}_\mathrm\{t,damp\}\|) \mathbf\{t\} \end\{equation\} -Here, {a} is the radius of the contact region, given by \(a = \delta -R\) for all normal contact models, except for {jkr}, where it is given +Here, {a} is the radius of the contact region, given by \(a =\sqrt\{R\delta\}\) + for all normal contact models, except for {jkr}, where it is given implicitly by \(\delta = a^2/R - 2\sqrt\{\pi \gamma a/E\}\), see discussion above. To match the Mindlin solution, one should set \(k_t = 8G\), where \(G\) is the shear modulus, related to Young's modulus @@ -680,7 +680,7 @@ The single() function of these pair styles returns 0.0 for the energy of a pairwise interaction, since energy is not conserved in these dissipative potentials. It also returns only the normal component of the pairwise interaction force. However, the single() function also -calculates 10 extra pairwise quantities. The first 3 are the +calculates 12 extra pairwise quantities. The first 3 are the components of the tangential force between particles I and J, acting on particle I. The 4th is the magnitude of this tangential force. The next 3 (5-7) are the components of the rolling torque acting on diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 2813035ebb..334c6a471e 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -391,6 +391,7 @@ void PairGranular::compute(int eflag, int vflag) } else { Fncrit = fabs(Fntot); } + Fscrit = tangential_coeffs[itype][jtype][2] * Fncrit; //------------------------------ // tangential forces @@ -446,7 +447,6 @@ void PairGranular::compute(int eflag, int vflag) fs3 = -k_tangential*history[2] - damp_tangential*vtr3; // rescale frictional displacements and forces if needed - Fscrit = tangential_coeffs[itype][jtype][2] * Fncrit; fs = sqrt(fs1*fs1 + fs2*fs2 + fs3*fs3); if (fs > Fscrit) { shrmag = sqrt(history[0]*history[0] + history[1]*history[1] + @@ -464,8 +464,8 @@ void PairGranular::compute(int eflag, int vflag) } else fs1 = fs2 = fs3 = 0.0; } } else { // classic pair gran/hooke (no history) - fs = meff*damp_tangential*vrel; - if (vrel != 0.0) Ft = MIN(Fne,fs) / vrel; + fs = damp_tangential*vrel; // From documentation: F_{t,damp} = - \eta_t v_{t,rel}, no need for extra `meff` + if (vrel != 0.0) Ft = MIN(Fscrit,fs) / vrel; // From documentation: critical force `Fscrit` used, not elastic normal force `Fne` else Ft = 0.0; fs1 = -Ft*vtr1; fs2 = -Ft*vtr2; @@ -635,7 +635,7 @@ void PairGranular::compute(int eflag, int vflag) torque[j][2] -= torroll3; } } - if (evflag) ev_tally_xyz(i,j,nlocal,0, + if (evflag) ev_tally_xyz(i,j,nlocal,0,//Should `newton_pair` passed instead of 0 ? 0.0,0.0,fx,fy,fz,delx,dely,delz); } } @@ -1451,11 +1451,13 @@ double PairGranular::single(int i, int j, int itype, int jtype, } if (damping_model[itype][jtype] == VELOCITY) { - damp_normal = normal_coeffs[itype][jtype][1]; + damp_normal = 1; + } else if (damping_model[itype][jtype] == MASS_VELOCITY) { + damp_normal = meff; } else if (damping_model[itype][jtype] == VISCOELASTIC) { - damp_normal = normal_coeffs[itype][jtype][1]*a*meff; + damp_normal = a*meff; } else if (damping_model[itype][jtype] == TSUJI) { - damp_normal = normal_coeffs[itype][jtype][1]*sqrt(meff*knfac); + damp_normal = sqrt(meff*knfac); } damp_normal_prefactor = normal_coeffs[itype][jtype][1]*damp_normal; @@ -1473,6 +1475,7 @@ double PairGranular::single(int i, int j, int itype, int jtype, if (neighprev >= jnum) neighprev = 0; if (jlist[neighprev] == j) break; } + // the `history` pointer must not be modified here in single() function. already calculated in the compute() function. If modified here it changes the pair forces that have friction/twisting/rolling and history effects ! history = &allhistory[size_history*neighprev]; } @@ -1506,6 +1509,7 @@ double PairGranular::single(int i, int j, int itype, int jtype, } else { Fncrit = fabs(Fntot); } + Fscrit = tangential_coeffs[itype][jtype][2] * Fncrit; //------------------------------ // tangential forces @@ -1518,13 +1522,6 @@ double PairGranular::single(int i, int j, int itype, int jtype, k_tangential *= a; } else if (tangential_model[itype][jtype] == TANGENTIAL_MINDLIN_RESCALE) { k_tangential *= a; - // on unloading, rescale the shear displacements - if (a < history[3]) { - double factor = a/history[3]; - history[0] *= factor; - history[1] *= factor; - history[2] *= factor; - } } shrmag = sqrt(history[0]*history[0] + history[1]*history[1] + @@ -1535,28 +1532,26 @@ double PairGranular::single(int i, int j, int itype, int jtype, fs2 = -k_tangential*history[1] - damp_tangential*vtr2; fs3 = -k_tangential*history[2] - damp_tangential*vtr3; - // rescale frictional displacements and forces if needed - Fscrit = tangential_coeffs[itype][jtype][2] * Fncrit; + // rescale frictional forces if needed fs = sqrt(fs1*fs1 + fs2*fs2 + fs3*fs3); if (fs > Fscrit) { if (shrmag != 0.0) { - history[0] = -1.0/k_tangential*(Fscrit*fs1/fs + damp_tangential*vtr1); - history[1] = -1.0/k_tangential*(Fscrit*fs2/fs + damp_tangential*vtr2); - history[2] = -1.0/k_tangential*(Fscrit*fs3/fs + damp_tangential*vtr3); fs1 *= Fscrit/fs; fs2 *= Fscrit/fs; fs3 *= Fscrit/fs; - } else fs1 = fs2 = fs3 = 0.0; + fs *= Fscrit/fs; // saves the correct value of `fs` to svector + } else fs1 = fs2 = fs3 = fs = 0.0; // saves the correct of `fs` value to svector } // classic pair gran/hooke (no history) } else { - fs = meff*damp_tangential*vrel; - if (vrel != 0.0) Ft = MIN(Fne,fs) / vrel; + fs = damp_tangential*vrel; + if (vrel != 0.0) Ft = MIN(Fscrit,fs) / vrel; else Ft = 0.0; fs1 = -Ft*vtr1; fs2 = -Ft*vtr2; fs3 = -Ft*vtr3; + fs = Ft*vrel; // saves the correct value of `fs` to svector } //**************************************** @@ -1601,7 +1596,8 @@ double PairGranular::single(int i, int j, int itype, int jtype, fr1 *= Frcrit/fr; fr2 *= Frcrit/fr; fr3 *= Frcrit/fr; - } else fr1 = fr2 = fr3 = 0.0; + fr *= Frcrit/fr; // saves the correct value of `fr` to svector + } else fr1 = fr2 = fr3 = fr = 0.0; // saves the correct value of `fr` to svector } } -- GitLab From a5acf1655bd05de4d13921d25fb647f1d5d29ab3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2019 17:30:37 -0400 Subject: [PATCH 150/487] resolve small formatting glitch Text blocks must all be flush on the left side or else sphinx gets confused since indenting is part of the syntax. --- doc/src/pair_granular.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_granular.txt b/doc/src/pair_granular.txt index ccfe805b67..9fcc4dbe48 100644 --- a/doc/src/pair_granular.txt +++ b/doc/src/pair_granular.txt @@ -412,7 +412,7 @@ option by an additional factor of {a}, the radius of the contact region. The tan \end\{equation\} Here, {a} is the radius of the contact region, given by \(a =\sqrt\{R\delta\}\) - for all normal contact models, except for {jkr}, where it is given +for all normal contact models, except for {jkr}, where it is given implicitly by \(\delta = a^2/R - 2\sqrt\{\pi \gamma a/E\}\), see discussion above. To match the Mindlin solution, one should set \(k_t = 8G\), where \(G\) is the shear modulus, related to Young's modulus -- GitLab From 3a4e6c0dfda17e3d7e02fefffb738a0d405b704d Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Sat, 17 Aug 2019 11:40:13 -0500 Subject: [PATCH 151/487] Revert "Update FindKIM-API.cmake" This reverts commit 2f531d0dab7d3bf373a79f3d7fa0197ceb1bfaa2. --- cmake/Modules/FindKIM-API.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/Modules/FindKIM-API.cmake b/cmake/Modules/FindKIM-API.cmake index ac25e9ca64..17c195e62f 100644 --- a/cmake/Modules/FindKIM-API.cmake +++ b/cmake/Modules/FindKIM-API.cmake @@ -77,7 +77,7 @@ endif() if(KIM-API_INCLUDEDIR) _KIMAPI_GET_VERSION(KIM-API_VERSION ${KIM-API_INCLUDEDIR}/KIM_Version.h) else() - message(FATAL_ERROR "KIM-API_INCLUDEDIR not defined") + set(KIM-API_VERSION 0) endif() # handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE -- GitLab From 5cee51204ccbf6eb79ec976cebf60e0db175f325 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Sat, 17 Aug 2019 12:04:00 -0500 Subject: [PATCH 152/487] Adjust warnings for default kim download behavior settings --- cmake/Modules/Packages/KIM.cmake | 18 +++++++++++++----- 1 file changed, 13 insertions(+), 5 deletions(-) diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake index 259d8f057c..40811c610d 100644 --- a/cmake/Modules/Packages/KIM.cmake +++ b/cmake/Modules/Packages/KIM.cmake @@ -1,16 +1,24 @@ if(PKG_KIM) + set(KIM-API_MIN_VERSION 2.1) find_package(CURL) if(CURL_FOUND) include_directories(${CURL_INCLUDE_DIRS}) list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES}) add_definitions(-DLMP_KIM_CURL) endif() - find_package(KIM-API 2.1 QUIET) + find_package(KIM-API QUIET) if(KIM-API_FOUND) - set(DOWNLOAD_KIM_DEFAULT OFF) + if (KIM-API_VERSION VERSION_LESS ${KIM-API_MIN_VERSION}) + if ("${DOWNLOAD_KIM}" STREQUAL "") + message(WARNING "Unsuitable KIM-API version \"${KIM-API_VERSION}\" found, but required is at least \"${KIM-API_MIN_VERSION}\". Default behavior set to download and build our own.") + endif() + set(DOWNLOAD_KIM_DEFAULT ON) + else() + set(DOWNLOAD_KIM_DEFAULT OFF) + endif() else() - if (NOT DOWNLOAD_KIM) - message(WARNING "KIM-API package not found. We will download and build our own") + if ("${DOWNLOAD_KIM}" STREQUAL "") + message(WARNING "KIM-API package not found. Default behaivor set to download and build our own") endif() set(DOWNLOAD_KIM_DEFAULT ON) endif() @@ -42,7 +50,7 @@ if(PKG_KIM) set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}) list(APPEND LAMMPS_DEPS kim_build) else() - find_package(KIM-API 2.1 REQUIRED) + find_package(KIM-API ${KIM-API_MIN_VERSION} REQUIRED) endif() list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}") include_directories(${KIM-API_INCLUDE_DIRS}) -- GitLab From a0f49f27d9d7387a7df4a95c86250e53b4ec8eda Mon Sep 17 00:00:00 2001 From: Andrew Schultz Date: Mon, 19 Aug 2019 18:15:19 -0400 Subject: [PATCH 153/487] Final tweaks to HMA documentation --- doc/src/compute_hma.txt | 28 +++++++++++++++------------- 1 file changed, 15 insertions(+), 13 deletions(-) diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt index 863ee86159..4ab355abd7 100644 --- a/doc/src/compute_hma.txt +++ b/doc/src/compute_hma.txt @@ -49,11 +49,11 @@ decorrelation time. HMA should not be used if atoms are expected to diffuse. It is also restricted to simulations in the NVT ensemble. While this compute may be -used with any potential in LAMMPS, it may not provide efficiency improvements -for potentials that do not go to 0 smoothly at the truncation distance; +used with any potential in LAMMPS, it will provide inaccurate results +for potentials that do not go to 0 at the truncation distance; "pair_lj_smooth_linear"_pair_lj_smooth_linear.html and Ewald summation should work fine, while "pair_lj"_pair_lj.html will perform poorly unless -the cutoff is very large. Furthermore, computation of the heat capacity with +the potential is shifted (via "pair_modify"_pair_modify.html shift) or the cutoff is large. Furthermore, computation of the heat capacity with this compute is restricted to those that implement the single_hessian method in Pair. Implementing single_hessian in additional pair styles is simple. Please contact Andrew Schultz (ajs42 at buffalo.edu) and David Kofke (kofke at @@ -69,10 +69,11 @@ by noise produced by the already-known harmonic behavior. A detailed description of this method can be found in ("Moustafa"_#hma-Moustafa). The potential energy is computed by the formula: \begin\{equation\} -\left< U\right>_\{HMA\} = \frac\{d(N-1)\}\{2\beta\} + \left< U + \frac\{1\}\{2\} F\bullet\Delta r \right> +\left< U\right>_\{HMA\} = \frac\{d\}\{2\} (N-1) k_B T + \left< U + \frac\{1\}\{2\} F\bullet\Delta r \right> \end\{equation\} -where \(N\) is the number of atoms in the system, \(\beta\) is the reciprocal of the thermodynamic temperature, \(d\) is the +where \(N\) is the number of atoms in the system, \(k_B\) is Boltzmann's +constant, \(T\) is the temperature, \(d\) is the dimensionality of the system (2 or 3 for 2d/3d), \(F\bullet\Delta r\) is the sum of dot products of the atomic force vectors and displacement (from lattice sites) vectors, and \(U\) is the sum of pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies. @@ -84,18 +85,18 @@ The pressure is computed by the formula: \end\{equation\} where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the -difference between the harmonic and lattice pressure, and \(P_\{vir\}\) is +difference between the harmonic and lattice pressure, \(P_\{vir\}\) is the virial pressure computed as the sum of pair, bond, angle, dihedral, improper, kspace (long-range), and fix contributions to the force on each -atom. Although the method will work for any value of \(\Delta \hat P\) +atom, and \(k_B=1/k_B T\). Although the method will work for any value of \(\Delta \hat P\) specified (use pressure "units"_units.html), the precision of the resultant pressure is sensitive to \(\Delta \hat P\); the precision tends to be best when \(\Delta \hat P\) is the actual the difference between the lattice pressure and harmonic pressure. \begin\{equation\} -\left_\{HMA\} = \frac\{d k_B (N-1)\}\{2\} + \beta \left( \left< -U_\{HMA\}^2 \right> - \left^2 \right)/T + \frac\{1\}\{4 T\} +\left_\{HMA\} = \frac\{d\}\{2\} (N-1) k_B + \frac\{1\}\{k_B T^2\} \left( \left< +U_\{HMA\}^2 \right> - \left^2 \right) + \frac\{1\}\{4 T\} \left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right> \end\{equation\} @@ -111,7 +112,8 @@ digits. thermo_modify format float '%22.15e' :pre The {anharmonic} keyword will instruct the compute to return anharmonic -properties rather than the full properties (lattice, harmonic and anharmonic). +properties rather than the full properties, which include lattice, harmonic +and anharmonic contributions. When using this keyword, the compute must be first active (it must be included via a "thermo_style custom"_thermo_style.html command) while the atoms are still at their lattice sites (before equilibration). @@ -149,7 +151,7 @@ properties fluctuate less than the corresponding conventional properties. [Output info:] This compute calculates a global vector that includes the n properties -requested as arguments to the command (the potential energy, pressure or heat +requested as arguments to the command (the potential energy, pressure and/or heat capacity). The elements of the vector can be accessed by indices 1-n by any command that uses global vector values as input. See the "Howto output"_Howto_output.html doc page for an overview of LAMMPS output options. @@ -159,8 +161,8 @@ scalar value will be in energy "units"_units.html. [Restrictions:] -This compute is part of the USER-MISC package. It is only -enabled if LAMMPS was built with that package. See the "Build +This compute is part of the USER-MISC package. It is enabled only +if LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. Usage restricted to canonical (NVT) ensemble simulation only. -- GitLab From 3d9e737a19e7829d8880cd2fb87850f873a15b54 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 11:27:29 -0400 Subject: [PATCH 154/487] change order of morse style wall potential parameters to be consistent with pair morse and bond morse --- doc/src/fix_wall_region.txt | 35 ++++++++++++++++++----------------- src/fix_wall_region.cpp | 26 ++++++++++++++++---------- 2 files changed, 34 insertions(+), 27 deletions(-) diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt index 8d3b6aebae..9807f5717d 100644 --- a/doc/src/fix_wall_region.txt +++ b/doc/src/fix_wall_region.txt @@ -10,24 +10,24 @@ fix wall/region command :h3 [Syntax:] -fix ID group-ID wall/region region-ID style epsilon sigma cutoff args ... :pre +fix ID group-ID wall/region region-ID style args ... cutoff :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l wall/region = style name of this fix command :l region-ID = region whose boundary will act as wall :l style = {lj93} or {lj126} or {lj1043} or {morse} or {colloid} or {harmonic} :l -epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) :l -sigma = size factor for wall-particle interaction (distance units) :l -cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :l args = :l - alpha (width parameter), if style = {morse} - {none}, if style = {lj93/lj126/lj1043/colloid/harmonic} :pre + epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) + alpha (width parameter), only if style = {morse} + sigma = size factor for wall-particle interaction (distance units) :pre +cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :l :ule [Examples:] fix wall all wall/region mySphere lj93 1.0 1.0 2.5 -fix wall all wall/region box_top morse 1.0 1.0 3.0 1.5 :pre +fix wall all wall/region mySphere harmonic 1.0 0.0 2.5 +fix wall all wall/region box_top morse 1.0 1.0 1.5 3.0 :pre [Description:] @@ -121,27 +121,28 @@ For style {wall/lj1043}, the energy E is given by the 10/4/3 potential: :c,image(Eqs/fix_wall_lj1043.jpg) -For style {wall/morse}, the energy E is given by the Morse potential: - -:c,image(Eqs/pair_morse.jpg) - -where {r_0 = sigma} and {D_0 = epsilon}. - For style {colloid}, the energy E is given by an integrated form of the "pair_style colloid"_pair_colloid.html potential: :c,image(Eqs/fix_wall_colloid.jpg) For style {wall/harmonic}, the energy E is given by a harmonic spring -potential: +potential (the distance parameter is ignored): :c,image(Eqs/fix_wall_harmonic.jpg) +For style {wall/morse}, the energy E is given by the Morse potential: + +:c,image(Eqs/pair_morse.jpg) + +Unlike other styles, this requires three parameters ({D_0}, {alpha}, {r_0} +in this order) instead of two like for the other wall styles. + In all cases, {r} is the distance from the particle to the region surface, and Rc is the {cutoff} distance at which the particle and -surface no longer interact. The energy of the wall potential is -shifted so that the wall-particle interaction energy is 0.0 at the -cutoff distance. +surface no longer interact. The cutoff is always the last argument. +The energy of the wall potential is shifted so that the wall-particle +interaction energy is 0.0 at the cutoff distance. For a full description of these wall styles, see fix_style "wall"_fix_wall.html diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index cab5c37a45..70bde90d2b 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -28,7 +28,7 @@ using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; -enum{LJ93,LJ126,LJ1043,MORSE,COLLOID,HARMONIC}; +enum{LJ93,LJ126,LJ1043,COLLOID,HARMONIC,MORSE}; /* ---------------------------------------------------------------------- */ @@ -60,25 +60,31 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[4],"lj93") == 0) style = LJ93; else if (strcmp(arg[4],"lj126") == 0) style = LJ126; else if (strcmp(arg[4],"lj1043") == 0) style = LJ1043; - else if (strcmp(arg[4],"morse") == 0) style = MORSE; else if (strcmp(arg[4],"colloid") == 0) style = COLLOID; else if (strcmp(arg[4],"harmonic") == 0) style = HARMONIC; + else if (strcmp(arg[4],"morse") == 0) style = MORSE; else error->all(FLERR,"Illegal fix wall/region command"); if (style != COLLOID) dynamic_group_allow = 1; - epsilon = force->numeric(FLERR,arg[5]); - sigma = force->numeric(FLERR,arg[6]); - cutoff = force->numeric(FLERR,arg[7]); - if (style == MORSE) { if (narg != 9) error->all(FLERR,"Illegal fix wall/region command"); - else - alpha = force->numeric(FLERR,arg[8]); - } else if (narg != 8) + + epsilon = force->numeric(FLERR,arg[5]); + alpha = force->numeric(FLERR,arg[6]); + sigma = force->numeric(FLERR,arg[7]); + cutoff = force->numeric(FLERR,arg[8]); + + } else { + if (narg != 8) error->all(FLERR,"Illegal fix wall/region command"); + epsilon = force->numeric(FLERR,arg[5]); + sigma = force->numeric(FLERR,arg[6]); + cutoff = force->numeric(FLERR,arg[7]); + } + if (cutoff <= 0.0) error->all(FLERR,"Fix wall/region cutoff <= 0.0"); eflag = 0; @@ -297,7 +303,7 @@ void FixWallRegion::post_force(int vflag) /* ---------------------------------------------------------------------- */ -void FixWallRegion::post_force_respa(int vflag, int ilevel, int iloop) +void FixWallRegion::post_force_respa(int vflag, int ilevel, int /* iloop */) { if (ilevel == ilevel_respa) post_force(vflag); } -- GitLab From 88ff8ce2d7942ce9e01d934fbaed9f4ef4905548 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 12:05:14 -0400 Subject: [PATCH 155/487] fix spelling issues in docs --- doc/src/fix.txt | 2 +- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/doc/src/fix.txt b/doc/src/fix.txt index 409fde3503..e5036d5a73 100644 --- a/doc/src/fix.txt +++ b/doc/src/fix.txt @@ -244,7 +244,7 @@ accelerated styles exist. "mscg"_fix_mscg.html - apply MSCG method for force-matching to generate coarse grain models "msst"_fix_msst.html - multi-scale shock technique (MSST) integration "mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm -"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algrithm +"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algorithm "mvv/tdpd"_fix_mvv_dpd.html - constant temperature DPD using the modified velocity-Verlet algorithm "neb"_fix_neb.html - nudged elastic band (NEB) spring forces "nph"_fix_nh.html - constant NPH time integration via Nose/Hoover diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 67252659bb..012c377ba5 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -421,6 +421,7 @@ coreshell cornflowerblue cornsilk corotate +corotation corotational correlator cosineshifted -- GitLab From 2b42428d28605f33ebea01acb1eade08006a5a44 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 20 Aug 2019 14:04:49 -0600 Subject: [PATCH 156/487] Extend lib interface to set fix external callback This allows creating a callback in Python and attaching it to a fix external instance. --- examples/COUPLE/python/example.py | 36 ++++++++++++++++++++ examples/COUPLE/python/in.fix_external | 23 +++++++++++++ python/lammps.py | 46 ++++++++++++++++++++++++-- src/library.cpp | 30 +++++++++++++++++ src/library.h | 8 +++++ 5 files changed, 141 insertions(+), 2 deletions(-) create mode 100644 examples/COUPLE/python/example.py create mode 100644 examples/COUPLE/python/in.fix_external diff --git a/examples/COUPLE/python/example.py b/examples/COUPLE/python/example.py new file mode 100644 index 0000000000..6a3c978822 --- /dev/null +++ b/examples/COUPLE/python/example.py @@ -0,0 +1,36 @@ +# this example requires the LAMMPS Python package (lammps.py) to be installed +# and LAMMPS to be loadable as shared library in LD_LIBRARY_PATH + +import lammps + +def callback(caller, ntimestep, nlocal, tag, x, fext): + """ + This callback receives a caller object that was setup when registering the callback + + In addition to timestep and number of local atoms, the tag and x arrays are passed as + NumPy arrays. The fext array is a force array allocated for fix external, which + can be used to apply forces to all atoms. Simply update the value in the array, + it will be directly written into the LAMMPS C arrays + """ + print("Data passed by caller (optional)", caller) + print("Timestep:", ntimestep) + print("Number of Atoms:", nlocal) + print("Atom Tags:", tag) + print("Atom Positions:", x) + print("Force Additions:", fext) + fext.fill(1.0) + print("Force additions after update:", fext) + print("="*40) + +L = lammps.lammps() +L.file("in.lammps") + +# you can pass an arbitrary Python object to the callback every time it is called +# this can be useful if you need more state information such as the LAMMPS ptr to +# make additional library calls +custom_object = ["Some data", L] + +L.set_fix_external_callback("2", callback, custom_object) +L.command("run 100") + + diff --git a/examples/COUPLE/python/in.fix_external b/examples/COUPLE/python/in.fix_external new file mode 100644 index 0000000000..f222717c1a --- /dev/null +++ b/examples/COUPLE/python/in.fix_external @@ -0,0 +1,23 @@ +# LAMMPS input for coupling LAMMPS with Python via fix external + +units metal +dimension 3 +atom_style atomic +atom_modify sort 0 0.0 + +lattice diamond 5.43 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box +mass 1 28.08 + +velocity all create 300.0 87293 loop geom + +fix 1 all nve +fix 2 all external pf/callback 1 1 + +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +thermo 1 diff --git a/python/lammps.py b/python/lammps.py index 9b3790f2db..36cf2d2fdd 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -219,6 +219,12 @@ class lammps(object): self.c_imageint = get_ctypes_int(self.extract_setting("imageint")) self._installed_packages = None + # add way to insert Python callback for fix external + self.callback = {} + self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, c_void_p, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double))) + self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, c_void_p] + self.lib.lammps_set_fix_external_callback.restype = None + # shut-down LAMMPS instance def __del__(self): @@ -602,6 +608,42 @@ class lammps(object): self._installed_packages.append(sb.value.decode()) return self._installed_packages + def set_fix_external_callback(self, fix_name, callback, caller=None): + import numpy as np + def _ctype_to_numpy_int(ctype_int): + if ctype_int == c_int32: + return np.int32 + elif ctype_int == c_int64: + return np.int64 + return np.intc + + def callback_wrapper(caller_ptr, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr): + if cast(caller_ptr,POINTER(py_object)).contents: + pyCallerObj = cast(caller_ptr,POINTER(py_object)).contents.value + else: + pyCallerObj = None + + tptr = cast(tag_ptr, POINTER(self.c_tagint * nlocal)) + tag = np.frombuffer(tptr.contents, dtype=_ctype_to_numpy_int(self.c_tagint)) + tag.shape = (nlocal) + + xptr = cast(x_ptr[0], POINTER(c_double * nlocal * 3)) + x = np.frombuffer(xptr.contents) + x.shape = (nlocal, 3) + + fptr = cast(fext_ptr[0], POINTER(c_double * nlocal * 3)) + f = np.frombuffer(fptr.contents) + f.shape = (nlocal, 3) + + callback(pyCallerObj, ntimestep, nlocal, tag, x, f) + + cFunc = self.FIX_EXTERNAL_CALLBACK_FUNC(callback_wrapper) + cCaller = cast(pointer(py_object(caller)), c_void_p) + + self.callback[fix_name] = { 'function': cFunc, 'caller': caller } + + self.lib.lammps_set_fix_external_callback(self.lmp, fix_name.encode(), cFunc, cCaller) + # ------------------------------------------------------------------------- # ------------------------------------------------------------------------- # ------------------------------------------------------------------------- @@ -872,8 +914,8 @@ class PyLammps(object): output = self.__getattr__('run')(*args, **kwargs) if(lammps.has_mpi4py): - output = self.lmp.comm.bcast(output, root=0) - + output = self.lmp.comm.bcast(output, root=0) + self.runs += get_thermo_data(output) return output diff --git a/src/library.cpp b/src/library.cpp index 30b7c7c7ce..4e265f2cd2 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -37,6 +37,7 @@ #include "error.h" #include "force.h" #include "info.h" +#include "fix_external.h" #if defined(LAMMPS_EXCEPTIONS) #include "exceptions.h" @@ -1605,6 +1606,35 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type, END_CAPTURE } +void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr callback_ptr, void * caller) +{ + LAMMPS *lmp = (LAMMPS *) ptr; + FixExternal::FnPtr callback = (FixExternal::FnPtr) callback_ptr; + + BEGIN_CAPTURE + { + int ifix = lmp->modify->find_fix(id); + if (ifix < 0) { + char str[50]; + sprintf(str, "Can not find fix with ID '%s'!", id); + lmp->error->all(FLERR,str); + } + + Fix *fix = lmp->modify->fix[ifix]; + + if (strcmp("external",fix->style) != 0){ + char str[50]; + sprintf(str, "Fix '%s' is not of style external!", id); + lmp->error->all(FLERR,str); + } + + FixExternal * fext = (FixExternal*) fix; + fext->set_callback(callback, caller); + } + END_CAPTURE +} + + // ---------------------------------------------------------------------- // library API functions for accessing LAMMPS configuration // ---------------------------------------------------------------------- diff --git a/src/library.h b/src/library.h index 8b03bb3621..59b68b9502 100644 --- a/src/library.h +++ b/src/library.h @@ -58,6 +58,14 @@ void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *); void lammps_scatter_atoms(void *, char *, int, int, void *); void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *); +#ifdef LAMMPS_BIGBIG +typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **); +void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*); +#else +typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **); +void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*); +#endif + int lammps_config_has_package(char * package_name); int lammps_config_package_count(); int lammps_config_package_name(int index, char * buffer, int max_size); -- GitLab From 7beb2a53f2c4142bc0bba00130fd7e76a56152d3 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 20 Aug 2019 14:12:14 -0600 Subject: [PATCH 157/487] Add missing comment --- src/library.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/library.cpp b/src/library.cpp index 4e265f2cd2..7cf0e0f01f 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1606,6 +1606,11 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type, END_CAPTURE } +/* ---------------------------------------------------------------------- + find fix external with given ID and set the callback function + and caller pointer +------------------------------------------------------------------------- */ + void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr callback_ptr, void * caller) { LAMMPS *lmp = (LAMMPS *) ptr; -- GitLab From b5a79f9616457a5257970388506ae53232e03841 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 16:50:49 -0400 Subject: [PATCH 158/487] update fix wall/region docs as requested by @sjplimp (i hope) --- doc/src/fix_wall_region.txt | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt index 9807f5717d..702ca8e694 100644 --- a/doc/src/fix_wall_region.txt +++ b/doc/src/fix_wall_region.txt @@ -15,11 +15,14 @@ fix ID group-ID wall/region region-ID style args ... cutoff :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l wall/region = style name of this fix command :l region-ID = region whose boundary will act as wall :l -style = {lj93} or {lj126} or {lj1043} or {morse} or {colloid} or {harmonic} :l -args = :l +style = {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} or {morse} :l +args for styles {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} = :l epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) - alpha (width parameter), only if style = {morse} sigma = size factor for wall-particle interaction (distance units) :pre +args for style {morse} = :l + D_0 = depth of the potential (energy units) + alpha = width parameter (1/distance units) + r_0 = distance of the potential minimum from wall position (distance units) :pre cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :l :ule -- GitLab From f4254cba0986bb4dc65244e1c2d51df273e5e9ee Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 20 Aug 2019 16:47:43 -0600 Subject: [PATCH 159/487] Use snprintf instead of sprintf --- src/library.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 7cf0e0f01f..54497970ad 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1596,7 +1596,7 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type, if (lmp->atom->natoms != natoms_prev + n) { char str[128]; - sprintf(str,"Library warning in lammps_create_atoms, " + snprintf(str, 128, "Library warning in lammps_create_atoms, " "invalid total atoms " BIGINT_FORMAT " " BIGINT_FORMAT, lmp->atom->natoms,natoms_prev+n); if (lmp->comm->me == 0) @@ -1621,7 +1621,7 @@ void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr call int ifix = lmp->modify->find_fix(id); if (ifix < 0) { char str[50]; - sprintf(str, "Can not find fix with ID '%s'!", id); + snprintf(str, 50, "Can not find fix with ID '%s'!", id); lmp->error->all(FLERR,str); } @@ -1629,7 +1629,7 @@ void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr call if (strcmp("external",fix->style) != 0){ char str[50]; - sprintf(str, "Fix '%s' is not of style external!", id); + snprintf(str, 50, "Fix '%s' is not of style external!", id); lmp->error->all(FLERR,str); } -- GitLab From 9b703c66751dd5b3e170e4b97aac6d6aba544b3c Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 20 Aug 2019 16:54:37 -0600 Subject: [PATCH 160/487] Fix file name --- examples/COUPLE/python/example.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/COUPLE/python/example.py b/examples/COUPLE/python/example.py index 6a3c978822..ea268fe1ca 100644 --- a/examples/COUPLE/python/example.py +++ b/examples/COUPLE/python/example.py @@ -23,7 +23,7 @@ def callback(caller, ntimestep, nlocal, tag, x, fext): print("="*40) L = lammps.lammps() -L.file("in.lammps") +L.file("in.fix_external") # you can pass an arbitrary Python object to the callback every time it is called # this can be useful if you need more state information such as the LAMMPS ptr to -- GitLab From b79e5401d408805b04e183591ab95c2d26311740 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 20 Aug 2019 16:55:36 -0600 Subject: [PATCH 161/487] Increase string buffer size to 128 --- src/library.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 54497970ad..6f283ea4da 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1620,16 +1620,16 @@ void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr call { int ifix = lmp->modify->find_fix(id); if (ifix < 0) { - char str[50]; - snprintf(str, 50, "Can not find fix with ID '%s'!", id); + char str[128]; + snprintf(str, 128, "Can not find fix with ID '%s'!", id); lmp->error->all(FLERR,str); } Fix *fix = lmp->modify->fix[ifix]; if (strcmp("external",fix->style) != 0){ - char str[50]; - snprintf(str, 50, "Fix '%s' is not of style external!", id); + char str[128]; + snprintf(str, 128, "Fix '%s' is not of style external!", id); lmp->error->all(FLERR,str); } -- GitLab From 6b1df0729870fdc7622146b27da8a8721790e5a4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 19:24:22 -0400 Subject: [PATCH 162/487] compute HMA style name should be lowercase --- examples/USER/misc/hma/hma.in | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/USER/misc/hma/hma.in b/examples/USER/misc/hma/hma.in index 50c6dd96fb..96f2ca1f2a 100644 --- a/examples/USER/misc/hma/hma.in +++ b/examples/USER/misc/hma/hma.in @@ -23,7 +23,7 @@ compute u all pe compute p all pressure NULL pair -compute hma all HMA settemp u p 9.579586686264458 cv +compute hma all hma settemp u p 9.579586686264458 cv timestep 0.005 -- GitLab From 14b93f91e2a739cce040d1d3d8e92c9938c9b805 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 19:25:19 -0400 Subject: [PATCH 163/487] Compute HMA style name should be lowercase (and match the docs) --- src/USER-MISC/compute_hma.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-MISC/compute_hma.h b/src/USER-MISC/compute_hma.h index 44906b53a1..233e8bbe57 100644 --- a/src/USER-MISC/compute_hma.h +++ b/src/USER-MISC/compute_hma.h @@ -13,7 +13,7 @@ #ifdef COMPUTE_CLASS -ComputeStyle(HMA,ComputeHMA) +ComputeStyle(hma,ComputeHMA) #else -- GitLab From fffe2eb958d6da8acf99e554b82bc944b294d0c6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 19:26:26 -0400 Subject: [PATCH 164/487] Silence compiler warning --- src/pair_lj_smooth_linear.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 9dcee2362e..b6dae6524a 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -349,7 +349,7 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, } double PairLJSmoothLinear::single_hessian(int /*i*/, int /*j*/, int itype, int jtype, double rsq, - double delr[3], double factor_coul, double factor_lj, + double delr[3], double /*factor_coul*/, double factor_lj, double &fforce, double d2u[6]) { double r2inv,r6inv,forcelj,philj,r,rinv; -- GitLab From 91a80c3c213acfb526a79522dfdd2ee58fca600c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 19:28:03 -0400 Subject: [PATCH 165/487] Silence another compiler warning --- src/pair_lj_smooth_linear.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index b6dae6524a..bc2904c262 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -328,7 +328,7 @@ void PairLJSmoothLinear::read_restart_settings(FILE *fp) double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, - double factor_coul, double factor_lj, + double /*factor_coul*/, double factor_lj, double &fforce) { double r2inv,r6inv,forcelj,philj,r,rinv; -- GitLab From c71e869a33cdec0c855763a0ce60928cf1149975 Mon Sep 17 00:00:00 2001 From: alxvov Date: Wed, 21 Aug 2019 14:02:34 +0000 Subject: [PATCH 166/487] define params in creator as init is called after modify --- src/SPIN/min_spin.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index c8e0020ef8..947e281b42 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -41,15 +41,15 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -MinSpin::MinSpin(LAMMPS *lmp) : Min(lmp) {} +MinSpin::MinSpin(LAMMPS *lmp) : Min(lmp) { + alpha_damp = 1.0; + discrete_factor = 10.0; +} /* ---------------------------------------------------------------------- */ void MinSpin::init() { - alpha_damp = 1.0; - discrete_factor = 10.0; - Min::init(); dts = dt = update->dt; -- GitLab From 6a584672e853005bf7e2040343049dc835e9430f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 13:29:09 -0400 Subject: [PATCH 167/487] implement fix wall/morse based on fix wall/region and fix wall/harmonic --- doc/src/fix_wall.txt | 22 +++++++++-- src/fix_wall.cpp | 14 +++++++ src/fix_wall.h | 6 +-- src/fix_wall_morse.cpp | 87 ++++++++++++++++++++++++++++++++++++++++++ src/fix_wall_morse.h | 49 ++++++++++++++++++++++++ 5 files changed, 172 insertions(+), 6 deletions(-) create mode 100644 src/fix_wall_morse.cpp create mode 100644 src/fix_wall_morse.h diff --git a/doc/src/fix_wall.txt b/doc/src/fix_wall.txt index 162e32c68c..b8e380fb16 100644 --- a/doc/src/fix_wall.txt +++ b/doc/src/fix_wall.txt @@ -12,22 +12,25 @@ fix wall/lj126 command :h3 fix wall/lj1043 command :h3 fix wall/colloid command :h3 fix wall/harmonic command :h3 +fix wall/morse command :h3 [Syntax:] fix ID group-ID style face args ... keyword value ... :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l -style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} :l +style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} or {wall/morse} :l one or more face/arg pairs may be appended :l face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l - args = coord epsilon sigma cutoff + args = coord epsilon \[alpha\] sigma cutoff coord = position of wall = EDGE or constant or variable EDGE = current lo or hi edge of simulation box constant = number like 0.0 or -30.0 (distance units) variable = "equal-style variable"_variable.html like v_x or v_wiggle epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) epsilon can be a variable (see below) + alpha = width factor for wall-particle interaction (1/distance units) + [only] for {wall/morse}. alpha can be a variable (see below) sigma = size factor for wall-particle interaction (distance units) sigma can be a variable (see below) cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre @@ -48,6 +51,7 @@ keyword = {units} or {fld} :l fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box fix wallhi all wall/lj93 xhi EDGE 1.0 1.0 2.5 +fix wallhi all wall/morse xhi EDGE 1.0 1.0 1.0 2.5 units box fix wallhi all wall/lj126 v_wiggle 23.2 1.0 1.0 2.5 fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858 :pre @@ -80,6 +84,10 @@ potential: :c,image(Eqs/fix_wall_harmonic.jpg) +For style {wall/morse}, the energy E is given by a Morse potential: + +:c,image(Eqs/pair_morse.jpg) + In all cases, {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. The energy of the wall @@ -147,7 +155,15 @@ constant K, and has units (energy/distance^2). The input parameter spring is at the {cutoff}. This is a repulsive-only spring since the interaction is truncated at the {cutoff} -For any wall, the {epsilon} and/or {sigma} parameter can be specified +For the {wall/morse} style, one additional parameter {alpha} is required. +Thus the parameters are in this order: {epsilon} as the depth of the +Morse potential (D_0), {alpha} as the width parameter of the Morse +potential, and {sigma} the location of the minimum (r_0) +the wall. {D_0} has energy units, {alpha} inverse distance units, and +{r_0} distance units. + +For any wall, the {epsilon} and/or {sigma} and/or {alpha} parameter can +be specified as an "equal-style variable"_variable.html, in which case it should be specified as v_name, where name is the variable name. As with a variable wall position, the variable is evaluated each timestep and diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index 8ceafb4bfc..a30b14c231 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -23,6 +23,7 @@ #include "respa.h" #include "error.h" #include "force.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -99,6 +100,19 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : estyle[nwall] = CONSTANT; } + if (utils::strmatch(style,"^wall/morse")) { + if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) { + int n = strlen(&arg[iarg+3][2]) + 1; + astr[nwall] = new char[n]; + strcpy(astr[nwall],&arg[iarg+3][2]); + astyle[nwall] = VARIABLE; + } else { + alpha[nwall] = force->numeric(FLERR,arg[iarg+3]); + astyle[nwall] = CONSTANT; + } + ++iarg; + } + if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) { int n = strlen(&arg[iarg+3][2]) + 1; sstr[nwall] = new char[n]; diff --git a/src/fix_wall.h b/src/fix_wall.h index 82634c349f..b2bdc2e27c 100644 --- a/src/fix_wall.h +++ b/src/fix_wall.h @@ -45,12 +45,12 @@ class FixWall : public Fix { virtual void wall_particle(int, int, double) = 0; protected: - double epsilon[6],sigma[6],cutoff[6]; + double epsilon[6],sigma[6],alpha[6],cutoff[6]; double ewall[7],ewall_all[7]; double xscale,yscale,zscale; - int estyle[6],sstyle[6],wstyle[6]; + int estyle[6],sstyle[6],astyle[6],wstyle[6]; int eindex[6],sindex[6]; - char *estr[6],*sstr[6]; + char *estr[6],*sstr[6],*astr[6]; int varflag; // 1 if any wall position,epsilon,sigma is a var int eflag; // per-wall flag for energy summation int ilevel_respa; diff --git a/src/fix_wall_morse.cpp b/src/fix_wall_morse.cpp new file mode 100644 index 0000000000..f854341e11 --- /dev/null +++ b/src/fix_wall_morse.cpp @@ -0,0 +1,87 @@ +/* ---------------------------------------------------------------------- + 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 "fix_wall_morse.h" +#include +#include "atom.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixWallMorse::FixWallMorse(LAMMPS *lmp, int narg, char **arg) : + FixWall(lmp, narg, arg) +{ + dynamic_group_allow = 1; +} + +/* ---------------------------------------------------------------------- */ + +void FixWallMorse::precompute(int m) +{ + coeff1[m] = 2.0 * epsilon[m] * alpha[m]; + const double alpha_dr = -alpha[m] * (cutoff[m] - sigma[m]); + offset[m] = epsilon[m] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr)); +} + +/* ---------------------------------------------------------------------- + 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 +------------------------------------------------------------------------- */ + +void FixWallMorse::wall_particle(int m, int which, double coord) +{ + double delta,fwall; + double vn; + + double **x = atom->x; + double **f = atom->f; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + int dim = which / 2; + int side = which % 2; + if (side == 0) side = -1; + + int onflag = 0; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (side < 0) delta = x[i][dim] - coord; + else delta = coord - x[i][dim]; + if (delta >= cutoff[m]) continue; + if (delta <= 0.0) { + onflag = 1; + continue; + } + double dr = delta - sigma[m]; + double dexp = exp(-alpha[m] * dr); + fwall = side * coeff1[m] * (dexp*dexp - dexp) / delta; + ewall[0] += epsilon[m] * (dexp*dexp - 2.0*dexp) - offset[m]; + f[i][dim] -= fwall; + ewall[m+1] += fwall; + + if (evflag) { + if (side < 0) vn = -fwall*delta; + else vn = fwall*delta; + v_tally(dim, i, vn); + } + } + } + + if (onflag) error->one(FLERR,"Particle on or inside fix wall surface"); +} diff --git a/src/fix_wall_morse.h b/src/fix_wall_morse.h new file mode 100644 index 0000000000..a7359e9cde --- /dev/null +++ b/src/fix_wall_morse.h @@ -0,0 +1,49 @@ +/* -*- 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/morse,FixWallMorse) + +#else + +#ifndef LMP_FIX_WALL_MORSE_H +#define LMP_FIX_WALL_MORSE_H + +#include "fix_wall.h" + +namespace LAMMPS_NS { + +class FixWallMorse : public FixWall { + public: + FixWallMorse(class LAMMPS *, int, char **); + void precompute(int); + void wall_particle(int, int, double); + + private: + double coeff1[6],offset[6]; +}; + +} + +#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. + +*/ -- GitLab From aac557a98f72d366695b19f5dd39264f6baa68b8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2019 13:33:36 -0400 Subject: [PATCH 168/487] integrate fix wall/morse docs properly into manual --- doc/src/Commands_fix.txt | 1 + doc/src/Howto_walls.txt | 11 ++++++----- doc/src/fix.txt | 1 + 3 files changed, 8 insertions(+), 5 deletions(-) diff --git a/doc/src/Commands_fix.txt b/doc/src/Commands_fix.txt index d2d781d4b2..cfd2bcf2ef 100644 --- a/doc/src/Commands_fix.txt +++ b/doc/src/Commands_fix.txt @@ -232,6 +232,7 @@ OPT. "wall/lj1043"_fix_wall.html, "wall/lj126"_fix_wall.html, "wall/lj93 (k)"_fix_wall.html, +"wall/morse"_fix_wall.html, "wall/piston"_fix_wall_piston.html, "wall/reflect (k)"_fix_wall_reflect.html, "wall/region"_fix_wall_region.html, diff --git a/doc/src/Howto_walls.txt b/doc/src/Howto_walls.txt index 7522118582..4e4f0c5d6f 100644 --- a/doc/src/Howto_walls.txt +++ b/doc/src/Howto_walls.txt @@ -59,14 +59,15 @@ granular particles; all the other commands create smooth walls. "fix wall/lj126"_fix_wall.html - flat walls, with Lennard-Jones 12/6 potential "fix wall/colloid"_fix_wall.html - flat walls, with "pair_style colloid"_pair_colloid.html potential "fix wall/harmonic"_fix_wall.html - flat walls, with repulsive harmonic spring potential +"fix wall/morse"_fix_wall.html - flat walls, with Morse potential "fix wall/region"_fix_wall_region.html - use region surface as wall "fix wall/gran"_fix_wall_gran.html - flat or curved walls with "pair_style granular"_pair_gran.html potential :ul -The {lj93}, {lj126}, {colloid}, and {harmonic} styles all allow the -flat walls to move with a constant velocity, or oscillate in time. -The "fix wall/region"_fix_wall_region.html command offers the most -generality, since the region surface is treated as a wall, and the -geometry of the region can be a simple primitive volume (e.g. a +The {lj93}, {lj126}, {colloid}, {harmonic}, and {morse} styles all +allow the flat walls to move with a constant velocity, or oscillate in +time. The "fix wall/region"_fix_wall_region.html command offers the +most generality, since the region surface is treated as a wall, and +the geometry of the region can be a simple primitive volume (e.g. a sphere, or cube, or plane), or a complex volume made from the union and intersection of primitive volumes. "Regions"_region.html can also specify a volume "interior" or "exterior" to the specified primitive diff --git a/doc/src/fix.txt b/doc/src/fix.txt index e5036d5a73..1dd9cc9f1b 100644 --- a/doc/src/fix.txt +++ b/doc/src/fix.txt @@ -371,6 +371,7 @@ accelerated styles exist. "wall/lj1043"_fix_wall.html - Lennard-Jones 10-4-3 wall "wall/lj126"_fix_wall.html - Lennard-Jones 12-6 wall "wall/lj93"_fix_wall.html - Lennard-Jones 9-3 wall +"wall/morse"_fix_wall.html - Morse potential wall "wall/piston"_fix_wall_piston.html - moving reflective piston wall "wall/reflect"_fix_wall_reflect.html - reflecting wall(s) "wall/region"_fix_wall_region.html - use region surface as wall -- GitLab From ad83f0e2e36d6658bccc9524ca0c196efc6fe3e8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2019 17:12:04 -0400 Subject: [PATCH 169/487] update docs to add morse in a similar style to fix wall/region --- doc/src/fix_wall.txt | 28 +++++++++++++++++++--------- 1 file changed, 19 insertions(+), 9 deletions(-) diff --git a/doc/src/fix_wall.txt b/doc/src/fix_wall.txt index b8e380fb16..7868bacf04 100644 --- a/doc/src/fix_wall.txt +++ b/doc/src/fix_wall.txt @@ -22,18 +22,30 @@ ID, group-ID are documented in "fix"_fix.html command :ulb,l style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} or {wall/morse} :l one or more face/arg pairs may be appended :l face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l - args = coord epsilon \[alpha\] sigma cutoff + args for styles {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} :l + args = coord epsilon sigma cutoff coord = position of wall = EDGE or constant or variable EDGE = current lo or hi edge of simulation box constant = number like 0.0 or -30.0 (distance units) variable = "equal-style variable"_variable.html like v_x or v_wiggle epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) epsilon can be a variable (see below) - alpha = width factor for wall-particle interaction (1/distance units) - [only] for {wall/morse}. alpha can be a variable (see below) sigma = size factor for wall-particle interaction (distance units) sigma can be a variable (see below) cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre + args for style {morse} :l + args = coord D_0 alpha r_0 cutoff + coord = position of wall = EDGE or constant or variable + EDGE = current lo or hi edge of simulation box + constant = number like 0.0 or -30.0 (distance units) + variable = "equal-style variable"_variable.html like v_x or v_wiggle + D_0 = depth of the potential (energy units) + D_0 can be a variable (see below) + alpha = width factor for wall-particle interaction (1/distance units) + alpha can be a variable (see below) + r_0 = distance of the potential minimum from the face of region (distance units) + r_0 can be a variable (see below) + cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre zero or more keyword/value pairs may be appended :l keyword = {units} or {fld} :l {units} value = {lattice} or {box} @@ -155,12 +167,10 @@ constant K, and has units (energy/distance^2). The input parameter spring is at the {cutoff}. This is a repulsive-only spring since the interaction is truncated at the {cutoff} -For the {wall/morse} style, one additional parameter {alpha} is required. -Thus the parameters are in this order: {epsilon} as the depth of the -Morse potential (D_0), {alpha} as the width parameter of the Morse -potential, and {sigma} the location of the minimum (r_0) -the wall. {D_0} has energy units, {alpha} inverse distance units, and -{r_0} distance units. +For the {wall/morse} style, the three parameters are in this order: +{D_0} the depth of the potential, {alpha} the width parameter, and +{r_0} the location of the minimum. {D_0} has energy units, {alpha} +inverse distance units, and {r_0} distance units. For any wall, the {epsilon} and/or {sigma} and/or {alpha} parameter can be specified -- GitLab From 52a51ea470dbd9f844db003af0153e3dad33c493 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 21 Aug 2019 19:14:08 -0700 Subject: [PATCH 170/487] Simplified GJF formalism --- src/fix_langevin.cpp | 764 ++++++++++++++++++------------------------- src/fix_langevin.h | 149 ++++----- 2 files changed, 379 insertions(+), 534 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index d323453cdb..b8144fc5f3 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -2,20 +2,16 @@ 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: Carolyn Phillips (U Mich), reservoir energy tally Aidan Thompson (SNL) GJF formulation - Charles Sievers (UC Davis) GJF-2GJ Implementation - Niels Gronbech-Jensen (UC Davis) GJF-2GJ Formulation ------------------------------------------------------------------------- */ #include "fix_langevin.h" @@ -50,10 +46,9 @@ enum{CONSTANT,EQUAL,ATOM}; /* ---------------------------------------------------------------------- */ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), - gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL), - flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), - lv(NULL), wildcard(NULL), bias(NULL) + Fix(lmp, narg, arg), + gjfflag(0), gfactor1(NULL), gfactor2(NULL), ratio(NULL), tstr(NULL), + flangevin(NULL), tforce(NULL), franprev(NULL), id_temp(NULL), random(NULL), lv(NULL) { if (narg < 7) error->all(FLERR,"Illegal fix langevin command"); @@ -98,7 +93,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : oflag = 0; tallyflag = 0; zeroflag = 0; - hsflag = 0; int iarg = 7; while (iarg < narg) { @@ -110,10 +104,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"gjf") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); if (strcmp(arg[iarg+1],"no") == 0) gjfflag = 0; - else if (strcmp(arg[iarg+1],"yes") == 0) - error->all(FLERR,"GJF yes keyword is deprecated.\nPlease use vhalf or vfull."); - else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; hsflag = 0;} - else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; hsflag = 1;} + else if (strcmp(arg[iarg+1],"yes") == 0) gjfflag = 1; else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; } else if (strcmp(arg[iarg],"omega") == 0) { @@ -159,9 +150,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : flangevin = NULL; flangevin_allocated = 0; franprev = NULL; - wildcard = NULL; lv = NULL; - bias = NULL; tforce = NULL; maxatom1 = maxatom2 = 0; @@ -170,26 +159,19 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : // no need to set peratom_flag, b/c data is for internal use only if (gjfflag) { - - nvalues = 3; grow_arrays(atom->nmax); atom->add_callback(0); - // initialize franprev to zero + // initialize franprev to zero int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { franprev[i][0] = 0.0; franprev[i][1] = 0.0; franprev[i][2] = 0.0; - wildcard[i][0] = 0.0; - wildcard[i][1] = 0.0; - wildcard[i][2] = 0.0; - if (hsflag) { - lv[i][0] = 0.0; - lv[i][1] = 0.0; - lv[i][2] = 0.0; - } + lv[i][0] = 0.0; + lv[i][1] = 0.0; + lv[i][2] = 0.0; } } @@ -210,9 +192,7 @@ FixLangevin::~FixLangevin() if (gjfflag) { memory->destroy(franprev); - memory->destroy(wildcard); - if (hsflag) memory->destroy(lv); - if (temperature && temperature->tempbias) memory->destroy(bias); + memory->destroy(lv); atom->delete_callback(id,0); } } @@ -222,7 +202,8 @@ FixLangevin::~FixLangevin() int FixLangevin::setmask() { int mask = 0; - if (gjfflag) mask |= POST_INTEGRATE; + if (gjfflag) mask |= INITIAL_INTEGRATE; + if (gjfflag) mask |= INITIAL_INTEGRATE_RESPA; mask |= POST_FORCE; mask |= POST_FORCE_RESPA; mask |= END_OF_STEP; @@ -234,14 +215,26 @@ int FixLangevin::setmask() void FixLangevin::init() { + if (gjfflag){ + if (t_period*2 == update->dt) + error->all(FLERR,"Fix langevin gjf cannot have t_period equal to dt/2 at the start"); + + // warn if any integrate fix comes after this one + int before = 1; + int flag = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(id,modify->fix[i]->id) == 0) before = 0; + else if ((modify->fmask[i] && strcmp(modify->fix[i]->style,"nve")==0) && before) flag = 1; + } + if (flag && comm->me == 0) + error->all(FLERR,"Fix langevin gjf should come before fix nve"); + } + if (oflag && !atom->sphere_flag) error->all(FLERR,"Fix langevin omega requires atom style sphere"); if (ascale && !atom->ellipsoid_flag) error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid"); - if (gjfflag && zeroflag && tallyflag) - error->warning(FLERR, - "Fix langevin: gjf, zero, and tally were all set correct energy tallying is not guaranteed"); // check variable if (tstr) { @@ -281,17 +274,19 @@ void FixLangevin::init() error->one(FLERR,"Fix langevin angmom requires extended particles"); } + // set force prefactors + if (!atom->rmass) { for (int i = 1; i <= atom->ntypes; i++) { gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v; - if (gjfflag) + if (!gjfflag) gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / - force->ftm2v; + sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + force->ftm2v; else gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / - force->ftm2v; + sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) / + force->ftm2v; gfactor1[i] *= 1.0/ratio[i]; gfactor2[i] *= 1.0/sqrt(ratio[i]); } @@ -303,17 +298,57 @@ void FixLangevin::init() if (strstr(update->integrate_style,"respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; - if (strstr(update->integrate_style,"respa")) - error->one(FLERR,"Fix langevin gjf not implemented with respa capabilities"); - - if (gjfflag) gjffac = 1.0/sqrt(1.0+update->dt/2.0/t_period); - + if (gjfflag) gjfa = (1.0-update->dt/2.0/t_period)/(1.0+update->dt/2.0/t_period); + if (gjfflag) gjfsib = sqrt(1.0+update->dt/2.0/t_period); } /* ---------------------------------------------------------------------- */ void FixLangevin::setup(int vflag) { + if (gjfflag){ + double dtfm; + double dt = update->dt; + double **v = atom->v; + double **f = atom->f; + int *mask = atom->mask; + int nlocal = atom->nlocal; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + if (rmass) { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = 0.5 * dt / rmass[i]; + v[i][0] -= dtfm * f[i][0]; + v[i][1] -= dtfm * f[i][1]; + v[i][2] -= dtfm * f[i][2]; + if (tbiasflag) + temperature->remove_bias(i,v[i]); + v[i][0] /= gjfa*gjfsib*gjfsib; + v[i][1] /= gjfa*gjfsib*gjfsib; + v[i][2] /= gjfa*gjfsib*gjfsib; + if (tbiasflag) + temperature->restore_bias(i,v[i]); + } + + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = 0.5 * dt / mass[type[i]]; + v[i][0] -= dtfm * f[i][0]; + v[i][1] -= dtfm * f[i][1]; + v[i][2] -= dtfm * f[i][2]; + if (tbiasflag) + temperature->remove_bias(i,v[i]); + v[i][0] /= gjfa*gjfsib*gjfsib; + v[i][1] /= gjfa*gjfsib*gjfsib; + v[i][2] /= gjfa*gjfsib*gjfsib; + if (tbiasflag) + temperature->restore_bias(i,v[i]); + } + } + } if (strstr(update->integrate_style,"verlet")) post_force(vflag); else { @@ -321,144 +356,67 @@ void FixLangevin::setup(int vflag) post_force_respa(vflag,nlevels_respa-1,0); ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); } - if (gjfflag) { - - // update v of atoms in group - double ** v = atom->v; + if (gjfflag){ + double dtfm; + double dt = update->dt; double **f = atom->f; + double **v = atom->v; + int *mask = atom->mask; int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - double b[3] = {0.0,0.0,0.0}; - - for (int i = 0; i < nlocal; i++) { - f[i][0] = wildcard[i][0]; - f[i][1] = wildcard[i][1]; - f[i][2] = wildcard[i][2]; - b[0] = v[i][0]; - b[1] = v[i][1]; - b[2] = v[i][2]; - if (tbiasflag == BIAS) temperature->remove_bias(i,v[i]); - wildcard[i][0] = v[i][0]; - wildcard[i][1] = v[i][1]; - wildcard[i][2] = v[i][2]; - if (tbiasflag == BIAS) { - temperature->restore_bias(i,v[i]); - bias[i][0] = b[0] - wildcard[i][0]; - bias[i][1] = b[1] - wildcard[i][1]; - bias[i][2] = b[2] - wildcard[i][2]; - } + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + if (rmass) { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = 0.5 * dt / rmass[i]; + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + lv[i][0] = f[i][0]; + lv[i][1] = f[i][1]; + lv[i][2] = f[i][2]; + } +// + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + dtfm = 0.5 * dt / mass[type[i]]; + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + lv[i][0] = v[i][0]; + lv[i][1] = v[i][1]; + lv[i][2] = v[i][2]; + } } } } -/* ---------------------------------------------------------------------- - allow for both per-type and per-atom mass -------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- */ -void FixLangevin::post_integrate() -{ - double dtfm; - double dt = update->dt; - double dtf = 0.5 * dt * force->ftm2v; +void FixLangevin::initial_integrate_respa(int vflag, int ilevel, int /* iloop */){ + if (ilevel == respa_level-1) initial_integrate(vflag); +} - // update v of atoms in group +/* ---------------------------------------------------------------------- */ - double **x = atom->x; +void FixLangevin::initial_integrate(int /* vflag */) +{ double **v = atom->v; double **f = atom->f; - 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; - - // zero option - double vsum[3],vsumall[3]; - bigint count; - - if (zeroflag) { - vsum[0] = vsum[1] = vsum[2] = 0.0; - count = group->count(igroup); - if (count == 0) - error->all(FLERR,"Cannot zero Langevin force of 0 atoms"); - } - - if (rmass) { - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) { - dtfm = dtf / rmass[i]; - x[i][0] -= dt * v[i][0]; - x[i][1] -= dt * v[i][1]; - x[i][2] -= dt * v[i][2]; - v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); - v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); - v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); - if (tbiasflag == BIAS) - for (int j = 0; j < 3; j++) { - if (wildcard[i][j] == 0) { - v[i][j] /= gjffac * gjffac; - } - } - x[i][0] += gjffac * dt * v[i][0]; - x[i][1] += gjffac * dt * v[i][1]; - x[i][2] += gjffac * dt * v[i][2]; - if (tbiasflag == BIAS) - for (int j = 0; j < 3; j++) { - if (wildcard[i][j] == 0) - v[i][j] *= gjffac; - v[i][j] += bias[i][j]; - x[i][j] += dt * bias[i][j]; - } - } - } else { - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) { - dtfm = dtf / mass[type[i]]; - x[i][0] -= dt * v[i][0]; - x[i][1] -= dt * v[i][1]; - x[i][2] -= dt * v[i][2]; - v[i][0] = gjffac * (wildcard[i][0] + dtfm * franprev[i][0] + dtfm * f[i][0]); - v[i][1] = gjffac * (wildcard[i][1] + dtfm * franprev[i][1] + dtfm * f[i][1]); - v[i][2] = gjffac * (wildcard[i][2] + dtfm * franprev[i][2] + dtfm * f[i][2]); - if (tbiasflag == BIAS) - for (int j = 0; j < 3; j++) { - if (wildcard[i][j] == 0) { - v[i][j] /= gjffac*gjffac; - } - } - x[i][0] += gjffac * dt * v[i][0]; - x[i][1] += gjffac * dt * v[i][1]; - x[i][2] += gjffac * dt * v[i][2]; - if (tbiasflag == BIAS) - for (int j = 0; j < 3; j++) { - if (wildcard[i][j] == 0) - v[i][j] *= gjffac; - v[i][j] += bias[i][j]; - x[i][j] += dt * bias[i][j]; - } - if (zeroflag){ - vsum[0] += gjffac * dtfm * franprev[i][0]; - vsum[1] += gjffac * dtfm * franprev[i][1]; - vsum[2] += gjffac * dtfm * franprev[i][2]; - } - } - } - - if (zeroflag) { - MPI_Allreduce(vsum,vsumall,3,MPI_DOUBLE,MPI_SUM,world); - vsumall[0] /= count; - vsumall[1] /= count; - vsumall[2] /= count; - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - v[i][0] -= vsumall[0]; - v[i][1] -= vsumall[1]; - v[i][2] -= vsumall[2]; - } + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit){ + f[i][0] /= gjfa; + f[i][1] /= gjfa; + f[i][2] /= gjfa; + v[i][0] = lv[i][0]; + v[i][1] = lv[i][1]; + v[i][2] = lv[i][2]; } - } } /* ---------------------------------------------------------------------- */ @@ -479,124 +437,124 @@ void FixLangevin::post_force(int /*vflag*/) if (zeroflag) post_force_templated<1,1,1,1,1,1>(); else post_force_templated<1,1,1,1,1,0>(); else - if (zeroflag) post_force_templated<1,1,1,1,0,1>(); - else post_force_templated<1,1,1,1,0,0>(); + if (zeroflag) post_force_templated<1,1,1,1,0,1>(); + else post_force_templated<1,1,1,1,0,0>(); else - if (rmass) - if (zeroflag) post_force_templated<1,1,1,0,1,1>(); - else post_force_templated<1,1,1,0,1,0>(); - else - if (zeroflag) post_force_templated<1,1,1,0,0,1>(); - else post_force_templated<1,1,1,0,0,0>(); + if (rmass) + if (zeroflag) post_force_templated<1,1,1,0,1,1>(); + else post_force_templated<1,1,1,0,1,0>(); + else + if (zeroflag) post_force_templated<1,1,1,0,0,1>(); + else post_force_templated<1,1,1,0,0,0>(); else - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<1,1,0,1,1,1>(); - else post_force_templated<1,1,0,1,1,0>(); - else - if (zeroflag) post_force_templated<1,1,0,1,0,1>(); - else post_force_templated<1,1,0,1,0,0>(); + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<1,1,0,1,1,1>(); + else post_force_templated<1,1,0,1,1,0>(); else - if (rmass) - if (zeroflag) post_force_templated<1,1,0,0,1,1>(); - else post_force_templated<1,1,0,0,1,0>(); - else - if (zeroflag) post_force_templated<1,1,0,0,0,1>(); - else post_force_templated<1,1,0,0,0,0>(); + if (zeroflag) post_force_templated<1,1,0,1,0,1>(); + else post_force_templated<1,1,0,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<1,1,0,0,1,1>(); + else post_force_templated<1,1,0,0,1,0>(); + else + if (zeroflag) post_force_templated<1,1,0,0,0,1>(); + else post_force_templated<1,1,0,0,0,0>(); else - if (tallyflag) - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<1,0,1,1,1,1>(); - else post_force_templated<1,0,1,1,1,0>(); - else - if (zeroflag) post_force_templated<1,0,1,1,0,1>(); - else post_force_templated<1,0,1,1,0,0>(); + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<1,0,1,1,1,1>(); + else post_force_templated<1,0,1,1,1,0>(); else - if (rmass) - if (zeroflag) post_force_templated<1,0,1,0,1,1>(); - else post_force_templated<1,0,1,0,1,0>(); - else - if (zeroflag) post_force_templated<1,0,1,0,0,1>(); - else post_force_templated<1,0,1,0,0,0>(); + if (zeroflag) post_force_templated<1,0,1,1,0,1>(); + else post_force_templated<1,0,1,1,0,0>(); else - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<1,0,0,1,1,1>(); - else post_force_templated<1,0,0,1,1,0>(); - else - if (zeroflag) post_force_templated<1,0,0,1,0,1>(); - else post_force_templated<1,0,0,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<1,0,0,0,1,1>(); - else post_force_templated<1,0,0,0,1,0>(); - else - if (zeroflag) post_force_templated<1,0,0,0,0,1>(); - else post_force_templated<1,0,0,0,0,0>(); + if (rmass) + if (zeroflag) post_force_templated<1,0,1,0,1,1>(); + else post_force_templated<1,0,1,0,1,0>(); + else + if (zeroflag) post_force_templated<1,0,1,0,0,1>(); + else post_force_templated<1,0,1,0,0,0>(); + else + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<1,0,0,1,1,1>(); + else post_force_templated<1,0,0,1,1,0>(); + else + if (zeroflag) post_force_templated<1,0,0,1,0,1>(); + else post_force_templated<1,0,0,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<1,0,0,0,1,1>(); + else post_force_templated<1,0,0,0,1,0>(); + else + if (zeroflag) post_force_templated<1,0,0,0,0,1>(); + else post_force_templated<1,0,0,0,0,0>(); else - if (gjfflag) - if (tallyflag) - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<0,1,1,1,1,1>(); - else post_force_templated<0,1,1,1,1,0>(); - else - if (zeroflag) post_force_templated<0,1,1,1,0,1>(); - else post_force_templated<0,1,1,1,0,0>(); + if (gjfflag) + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<0,1,1,1,1,1>(); + else post_force_templated<0,1,1,1,1,0>(); else - if (rmass) - if (zeroflag) post_force_templated<0,1,1,0,1,1>(); - else post_force_templated<0,1,1,0,1,0>(); - else - if (zeroflag) post_force_templated<0,1,1,0,0,1>(); - else post_force_templated<0,1,1,0,0,0>(); + if (zeroflag) post_force_templated<0,1,1,1,0,1>(); + else post_force_templated<0,1,1,1,0,0>(); else - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<0,1,0,1,1,1>(); - else post_force_templated<0,1,0,1,1,0>(); - else - if (zeroflag) post_force_templated<0,1,0,1,0,1>(); - else post_force_templated<0,1,0,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<0,1,0,0,1,1>(); - else post_force_templated<0,1,0,0,1,0>(); - else - if (zeroflag) post_force_templated<0,1,0,0,0,1>(); - else post_force_templated<0,1,0,0,0,0>(); + if (rmass) + if (zeroflag) post_force_templated<0,1,1,0,1,1>(); + else post_force_templated<0,1,1,0,1,0>(); + else + if (zeroflag) post_force_templated<0,1,1,0,0,1>(); + else post_force_templated<0,1,1,0,0,0>(); else - if (tallyflag) - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<0,0,1,1,1,1>(); - else post_force_templated<0,0,1,1,1,0>(); - else - if (zeroflag) post_force_templated<0,0,1,1,0,1>(); - else post_force_templated<0,0,1,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<0,0,1,0,1,1>(); - else post_force_templated<0,0,1,0,1,0>(); - else - if (zeroflag) post_force_templated<0,0,1,0,0,1>(); - else post_force_templated<0,0,1,0,0,0>(); + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<0,1,0,1,1,1>(); + else post_force_templated<0,1,0,1,1,0>(); else - if (tbiasflag == BIAS) - if (rmass) - if (zeroflag) post_force_templated<0,0,0,1,1,1>(); - else post_force_templated<0,0,0,1,1,0>(); - else - if (zeroflag) post_force_templated<0,0,0,1,0,1>(); - else post_force_templated<0,0,0,1,0,0>(); - else - if (rmass) - if (zeroflag) post_force_templated<0,0,0,0,1,1>(); - else post_force_templated<0,0,0,0,1,0>(); - else - if (zeroflag) post_force_templated<0,0,0,0,0,1>(); - else post_force_templated<0,0,0,0,0,0>(); + if (zeroflag) post_force_templated<0,1,0,1,0,1>(); + else post_force_templated<0,1,0,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<0,1,0,0,1,1>(); + else post_force_templated<0,1,0,0,1,0>(); + else + if (zeroflag) post_force_templated<0,1,0,0,0,1>(); + else post_force_templated<0,1,0,0,0,0>(); + else + if (tallyflag) + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<0,0,1,1,1,1>(); + else post_force_templated<0,0,1,1,1,0>(); + else + if (zeroflag) post_force_templated<0,0,1,1,0,1>(); + else post_force_templated<0,0,1,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<0,0,1,0,1,1>(); + else post_force_templated<0,0,1,0,1,0>(); + else + if (zeroflag) post_force_templated<0,0,1,0,0,1>(); + else post_force_templated<0,0,1,0,0,0>(); + else + if (tbiasflag == BIAS) + if (rmass) + if (zeroflag) post_force_templated<0,0,0,1,1,1>(); + else post_force_templated<0,0,0,1,1,0>(); + else + if (zeroflag) post_force_templated<0,0,0,1,0,1>(); + else post_force_templated<0,0,0,1,0,0>(); + else + if (rmass) + if (zeroflag) post_force_templated<0,0,0,0,1,1>(); + else post_force_templated<0,0,0,0,1,0>(); + else + if (zeroflag) post_force_templated<0,0,0,0,0,1>(); + else post_force_templated<0,0,0,0,0,0>(); } /* ---------------------------------------------------------------------- */ @@ -611,7 +569,7 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int /*iloop*/) ------------------------------------------------------------------------- */ template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, - int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > + int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > void FixLangevin::post_force_templated() { double gamma1,gamma2; @@ -644,8 +602,9 @@ void FixLangevin::post_force_templated() // sum random force over all atoms in group // subtract sum/count from each atom in group - double fdrag[3],fran[3],fsum[3],fsumall[3], rantemp[3]; + double fdrag[3],fran[3],fsum[3],fsumall[3]; bigint count; + double fswap; double boltz = force->boltz; double dt = update->dt; @@ -672,33 +631,33 @@ void FixLangevin::post_force_templated() flangevin_allocated = 1; } - if (Tp_BIAS && !gjfflag) temperature->compute_scalar(); - else if (Tp_BIAS && update->ntimestep == update->beginstep && gjfflag) temperature->compute_scalar(); + if (Tp_BIAS) temperature->compute_scalar(); for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]); if (Tp_RMASS) { gamma1 = -rmass[i] / t_period / ftm2v; - if (Tp_GJF) - gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v; + if (!Tp_GJF) + gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; else - gamma2 = sqrt(rmass[i]) * sqrt(24.0 * boltz / t_period / dt / mvv2e) / ftm2v; - gamma1 *= 1.0 / ratio[type[i]]; - gamma2 *= 1.0 / sqrt(ratio[type[i]]) * tsqrt; + gamma2 = sqrt(rmass[i]) * sqrt(2.0*boltz/t_period/dt/mvv2e) / ftm2v; + gamma1 *= 1.0/ratio[type[i]]; + gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; } else { gamma1 = gfactor1[type[i]]; gamma2 = gfactor2[type[i]] * tsqrt; } - if (Tp_GJF) { - fran[0] = gamma2 * random->gaussian(); - fran[1] = gamma2 * random->gaussian(); - fran[2] = gamma2 * random->gaussian(); - } else { - fran[0] = gamma2 * (random->uniform()-0.5); - fran[1] = gamma2 * (random->uniform()-0.5); - fran[2] = gamma2 * (random->uniform()-0.5); + if (!Tp_GJF){ + fran[0] = gamma2*(random->uniform()-0.5); + fran[1] = gamma2*(random->uniform()-0.5); + fran[2] = gamma2*(random->uniform()-0.5); + } + else{ + fran[0] = gamma2*random->gaussian(); + fran[1] = gamma2*random->gaussian(); + fran[2] = gamma2*random->gaussian(); } if (Tp_BIAS) { @@ -717,21 +676,35 @@ void FixLangevin::post_force_templated() } if (Tp_GJF) { - wildcard[i][0] = f[i][0]; - wildcard[i][1] = f[i][1]; - wildcard[i][2] = f[i][2]; - - rantemp[0] = fran[0]; - rantemp[1] = fran[1]; - rantemp[2] = fran[2]; - - fran[0] = franprev[i][0]; - fran[1] = franprev[i][1]; - fran[2] = franprev[i][2]; - - fdrag[0] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt; - fdrag[1] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt; - fdrag[2] *= -2*t_period*((2*gjffac)-(1.0/gjffac)-1.0)/dt; + if (Tp_BIAS) + temperature->remove_bias(i,v[i]); + lv[i][0] = gjfsib*v[i][0]; + lv[i][1] = gjfsib*v[i][1]; + lv[i][2] = gjfsib*v[i][2]; + if (Tp_BIAS) + temperature->restore_bias(i,v[i]); + if (Tp_BIAS) + temperature->restore_bias(i,lv[i]); + + fswap = 0.5*(fran[0]+franprev[i][0]); + franprev[i][0] = fran[0]; + fran[0] = fswap; + fswap = 0.5*(fran[1]+franprev[i][1]); + franprev[i][1] = fran[1]; + fran[1] = fswap; + fswap = 0.5*(fran[2]+franprev[i][2]); + franprev[i][2] = fran[2]; + fran[2] = fswap; + + fdrag[0] *= gjfa; + fdrag[1] *= gjfa; + fdrag[2] *= gjfa; + fran[0] *= gjfa; + fran[1] *= gjfa; + fran[2] *= gjfa; + f[i][0] *= gjfa; + f[i][1] *= gjfa; + f[i][2] *= gjfa; } f[i][0] += fdrag[0] + fran[0]; @@ -739,61 +712,15 @@ void FixLangevin::post_force_templated() f[i][2] += fdrag[2] + fran[2]; if (Tp_TALLY) { - if (Tp_GJF && update->ntimestep != update->beginstep){ - if (Tp_BIAS) { - temperature->remove_bias(i,v[i]); - fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; - fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; - fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; - temperature->restore_bias(i,v[i]); - } else { - fdrag[0] = gamma1*gjffac*gjffac*v[i][0]; - fdrag[1] = gamma1*gjffac*gjffac*v[i][1]; - fdrag[2] = gamma1*gjffac*gjffac*v[i][2]; - } - fran[0] *= gjffac; - fran[1] *= gjffac; - fran[2] *= gjffac; - } - else if (Tp_GJF && update->ntimestep == update->beginstep){ - fdrag[0] = 0.0; - fdrag[1] = 0.0; - fdrag[2] = 0.0; - } flangevin[i][0] = fdrag[0] + fran[0]; flangevin[i][1] = fdrag[1] + fran[1]; flangevin[i][2] = fdrag[2] + fran[2]; } if (Tp_ZERO) { - if (!Tp_GJF){ - fsum[0] += fran[0]; - fsum[1] += fran[1]; - fsum[2] += fran[2]; - } - else { - fsum[0] += franprev[i][0]; - fsum[1] += franprev[i][1]; - fsum[2] += franprev[i][2]; - } - } - - if (Tp_GJF) - { - franprev[i][0] = rantemp[0]; - franprev[i][1] = rantemp[1]; - franprev[i][2] = rantemp[2]; - - if (hsflag){ - lv[i][0] = v[i][0]; - lv[i][1] = v[i][1]; - lv[i][2] = v[i][2]; - if (tbiasflag == BIAS) { - lv[i][0] += bias[i][0]; - lv[i][1] += bias[i][1]; - lv[i][2] += bias[i][2]; - } - } + fsum[0] += fran[0]; + fsum[1] += fran[1]; + fsum[2] += fran[2]; } } } @@ -977,46 +904,34 @@ void FixLangevin::end_of_step() if (!tallyflag && !gjfflag) return; double **v = atom->v; - double **f = atom->f; int *mask = atom->mask; int nlocal = atom->nlocal; - double b[3] = {0.0,0.0,0.0}; - - if (gjfflag && tbiasflag == BIAS) temperature->compute_scalar(); energy_onestep = 0.0; - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) { - if (gjfflag){ - b[0] = v[i][0]; - b[1] = v[i][1]; - b[2] = v[i][2]; - f[i][0] = wildcard[i][0]; - f[i][1] = wildcard[i][1]; - f[i][2] = wildcard[i][2]; - if (tbiasflag == BIAS) temperature->remove_bias(i,v[i]); - wildcard[i][0] = v[i][0]; - wildcard[i][1] = v[i][1]; - wildcard[i][2] = v[i][2]; - if (tbiasflag == BIAS) { - bias[i][0] = b[0] - v[i][0]; - bias[i][1] = b[1] - v[i][1]; - bias[i][2] = b[2] - v[i][2]; - temperature->restore_bias(i, v[i]); - } - if (hsflag){ - v[i][0] = lv[i][0]; - v[i][1] = lv[i][1]; - v[i][2] = lv[i][2]; - } + + if (gjfflag){ + double tmp[3]; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit){ + tmp[0] = v[i][0]; + tmp[1] = v[i][1]; + tmp[2] = v[i][2]; + v[i][0] = lv[i][0]; + v[i][1] = lv[i][1]; + v[i][2] = lv[i][2]; + lv[i][0] = tmp[0]; + lv[i][1] = tmp[1]; + lv[i][2] = tmp[2]; } - if (tallyflag) - energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + - flangevin[i][2] * v[i][2]; - } - if (tallyflag) { - energy += energy_onestep * update->dt; } + + if (tallyflag) + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + + flangevin[i][2]*v[i][2]; + + energy += energy_onestep*update->dt; } /* ---------------------------------------------------------------------- */ @@ -1033,8 +948,8 @@ void FixLangevin::reset_dt() if (atom->mass) { for (int i = 1; i <= atom->ntypes; i++) { gfactor2[i] = sqrt(atom->mass[i]) * - sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / - force->ftm2v; + sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / + force->ftm2v; gfactor2[i] *= 1.0/sqrt(ratio[i]); } } @@ -1070,7 +985,7 @@ int FixLangevin::modify_param(int narg, char **arg) double FixLangevin::compute_scalar() { - if (!tallyflag && !flangevin_allocated) return 0.0; + if (!tallyflag || !flangevin_allocated) return 0.0; // capture the very first energy transfer to thermal reservoir @@ -1083,16 +998,13 @@ double FixLangevin::compute_scalar() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + - flangevin[i][2]*v[i][2]; + flangevin[i][2]*v[i][2]; energy = 0.5*energy_onestep*update->dt; } // convert midstep energy back to previous fullstep energy - double energy_me; - if (gjfflag) - energy_me = energy - energy_onestep*update->dt; - else - energy_me = energy - 0.5*energy_onestep*update->dt; + + double energy_me = energy - 0.5*energy_onestep*update->dt; double energy_all; MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world); @@ -1119,9 +1031,7 @@ void *FixLangevin::extract(const char *str, int &dim) double FixLangevin::memory_usage() { double bytes = 0.0; - if (gjfflag) bytes += atom->nmax*3*2 * sizeof(double); - if (gjfflag) if (hsflag) bytes += atom->nmax*3 * sizeof(double); - if (gjfflag && tbiasflag == BIAS) bytes += atom->nmax*3 * sizeof(double); + if (gjfflag) bytes += atom->nmax*6 * sizeof(double); if (tallyflag) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; @@ -1134,9 +1044,7 @@ double FixLangevin::memory_usage() void FixLangevin::grow_arrays(int nmax) { memory->grow(franprev,nmax,3,"fix_langevin:franprev"); - memory->grow(wildcard,nmax,3,"fix_langevin:wildcard"); - if (hsflag) memory->grow(lv,nmax,3,"fix_langevin:lv"); - if (tbiasflag == BIAS) memory->grow(bias,nmax,3,"fix_langevin:bias"); + memory->grow(lv,nmax,3,"fix_langevin:lv"); } /* ---------------------------------------------------------------------- @@ -1148,19 +1056,9 @@ void FixLangevin::copy_arrays(int i, int j, int /*delflag*/) franprev[j][0] = franprev[i][0]; franprev[j][1] = franprev[i][1]; franprev[j][2] = franprev[i][2]; - wildcard[j][0] = wildcard[i][0]; - wildcard[j][1] = wildcard[i][1]; - wildcard[j][2] = wildcard[i][2]; - if (hsflag) { - lv[j][0] = lv[i][0]; - lv[j][1] = lv[i][1]; - lv[j][2] = lv[i][2]; - } - if (tbiasflag == BIAS){ - bias[j][0] = bias[i][0]; - bias[j][1] = bias[i][1]; - bias[j][2] = bias[i][2]; - } + lv[j][0] = lv[i][0]; + lv[j][1] = lv[i][1]; + lv[j][2] = lv[i][2]; } /* ---------------------------------------------------------------------- @@ -1173,19 +1071,9 @@ int FixLangevin::pack_exchange(int i, double *buf) buf[n++] = franprev[i][0]; buf[n++] = franprev[i][1]; buf[n++] = franprev[i][2]; - buf[n++] = wildcard[i][0]; - buf[n++] = wildcard[i][1]; - buf[n++] = wildcard[i][2]; - if (hsflag){ - buf[n++] = lv[i][0]; - buf[n++] = lv[i][1]; - buf[n++] = lv[i][2]; - } - if (tbiasflag == BIAS){ - buf[n++] = bias[i][0]; - buf[n++] = bias[i][1]; - buf[n++] = bias[i][2]; - } + buf[n++] = lv[i][0]; + buf[n++] = lv[i][1]; + buf[n++] = lv[i][2]; return n; } @@ -1199,18 +1087,8 @@ int FixLangevin::unpack_exchange(int nlocal, double *buf) franprev[nlocal][0] = buf[n++]; franprev[nlocal][1] = buf[n++]; franprev[nlocal][2] = buf[n++]; - wildcard[nlocal][0] = buf[n++]; - wildcard[nlocal][1] = buf[n++]; - wildcard[nlocal][2] = buf[n++]; - if (hsflag){ - lv[nlocal][0] = buf[n++]; - lv[nlocal][1] = buf[n++]; - lv[nlocal][2] = buf[n++]; - } - if (tbiasflag == BIAS){ - bias[nlocal][0] = buf[n++]; - bias[nlocal][1] = buf[n++]; - bias[nlocal][2] = buf[n++]; - } + lv[nlocal][0] = buf[n++]; + lv[nlocal][1] = buf[n++]; + lv[nlocal][2] = buf[n++]; return n; -} +} \ No newline at end of file diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 939b161c35..8b8c1cd6c8 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -2,12 +2,10 @@ 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. ------------------------------------------------------------------------- */ @@ -24,68 +22,64 @@ FixStyle(langevin,FixLangevin) namespace LAMMPS_NS { -class FixLangevin : public Fix { - public: - FixLangevin(class LAMMPS *, int, char **); - virtual ~FixLangevin(); - int setmask(); - void init(); - void setup(int); - //virtual void initial_integrate(int); - virtual void post_integrate(); - virtual void post_force(int); - void post_force_respa(int, int, int); - virtual void end_of_step(); - void reset_target(double); - void reset_dt(); - int modify_param(int, char **); - virtual double compute_scalar(); - double memory_usage(); - virtual void *extract(const char *, int &); - void grow_arrays(int); - void copy_arrays(int, int, int); - int pack_exchange(int, double *); - int unpack_exchange(int, double *); - - protected: - int gjfflag,oflag,tallyflag,zeroflag,tbiasflag,hsflag; - int flangevin_allocated; - double ascale; - double t_start,t_stop,t_period,t_target; - double *gfactor1,*gfactor2,*ratio; - double energy,energy_onestep; - double tsqrt; - int tstyle,tvar; - double gjffac; - char *tstr; - - class AtomVecEllipsoid *avec; - - int maxatom1,maxatom2; - double **flangevin; - double *tforce; - double **franprev; - double **lv; //2GJ velocity or half-step velocity - double **wildcard; - double **bias; //Bias velocity - - int nvalues; - - char *id_temp; - class Compute *temperature; - - int nlevels_respa; - class RanMars *random; - int seed; - - template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, - int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > - void post_force_templated(); - - void omega_thermostat(); - void angmom_thermostat(); - void compute_target(); -}; + class FixLangevin : public Fix { + public: + FixLangevin(class LAMMPS *, int, char **); + virtual ~FixLangevin(); + int setmask(); + void init(); + void setup(int); + void initial_integrate_respa(int, int, int); + virtual void initial_integrate(int); + virtual void post_force(int); + void post_force_respa(int, int, int); + virtual void end_of_step(); + void reset_target(double); + void reset_dt(); + int modify_param(int, char **); + virtual double compute_scalar(); + double memory_usage(); + virtual void *extract(const char *, int &); + void grow_arrays(int); + void copy_arrays(int, int, int); + int pack_exchange(int, double *); + int unpack_exchange(int, double *); + + protected: + int gjfflag,oflag,tallyflag,zeroflag,tbiasflag; + int flangevin_allocated; + double ascale; + double t_start,t_stop,t_period,t_target; + double *gfactor1,*gfactor2,*ratio; + double energy,energy_onestep; + double tsqrt; + int tstyle,tvar; + double gjfa, gjfsib; //gjf a and gjf sqrt inverse b + char *tstr; + + class AtomVecEllipsoid *avec; + + int maxatom1,maxatom2; + double **flangevin; + double *tforce; + double **franprev; + double **lv; //half step velocity + + char *id_temp; + class Compute *temperature; + + int nlevels_respa; + class RanMars *random; + int seed; + + template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, + int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > + void post_force_templated(); + + void omega_thermostat(); + void angmom_thermostat(); + void compute_target(); + }; } @@ -93,62 +87,35 @@ class FixLangevin : public Fix { #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 langevin period must be > 0.0 - The time window for temperature relaxation must be > 0 - E: Fix langevin omega requires atom style sphere - Self-explanatory. - E: Fix langevin angmom requires atom style ellipsoid - Self-explanatory. - E: Variable name for fix langevin does not exist - Self-explanatory. - E: Variable for fix langevin is invalid style - It must be an equal-style variable. - E: Fix langevin omega requires extended particles - One of the particles has radius 0.0. - E: Fix langevin angmom requires extended particles - This fix option cannot be used with point particles. - E: Cannot zero Langevin force of 0 atoms - The group has zero atoms, so you cannot request its force be zeroed. - E: Fix langevin variable returned negative temperature - Self-explanatory. - E: Could not find fix_modify temperature ID - The compute ID for computing temperature does not exist. - E: Fix_modify temperature ID does not compute temperature - The compute ID assigned to the fix must compute temperature. - W: Group for fix_modify temp != fix group - The fix_modify command is specifying a temperature computation that computes a temperature on a different group of atoms than the fix itself operates on. This is probably not what you want to do. - */ -- GitLab From 801c1656533e65234d97ef2d996c57afce76a80e Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 21 Aug 2019 20:11:43 -0700 Subject: [PATCH 171/487] Added onsite GJF formalism --- src/fix_langevin.cpp | 49 +++++++++++++++++++++++++++++++++++--------- 1 file changed, 39 insertions(+), 10 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index b8144fc5f3..6971b145ec 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -90,6 +90,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : for (int i = 1; i <= atom->ntypes; i++) ratio[i] = 1.0; ascale = 0.0; gjfflag = 0; + fsflag = 0; oflag = 0; tallyflag = 0; zeroflag = 0; @@ -103,8 +104,11 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : iarg += 2; } else if (strcmp(arg[iarg],"gjf") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command"); - if (strcmp(arg[iarg+1],"no") == 0) gjfflag = 0; - else if (strcmp(arg[iarg+1],"yes") == 0) gjfflag = 1; + if (strcmp(arg[iarg+1],"no") == 0) {gjfflag = 0; fsflag = 0;} + else if (strcmp(arg[iarg+1],"yes") == 0) + error->all(FLERR,"Fix langevin gjf yes is outdated, please use vhalf or vfull"); + else if (strcmp(arg[iarg+1],"vhalf") == 0) {gjfflag = 1; fsflag = 0;} + else if (strcmp(arg[iarg+1],"vfull") == 0) {gjfflag = 1; fsflag = 1;} else error->all(FLERR,"Illegal fix langevin command"); iarg += 2; } else if (strcmp(arg[iarg],"omega") == 0) { @@ -431,7 +435,7 @@ void FixLangevin::post_force(int /*vflag*/) if (tstyle == ATOM) if (gjfflag) - if (tallyflag) + if (tallyflag || fsflag) if (tbiasflag == BIAS) if (rmass) if (zeroflag) post_force_templated<1,1,1,1,1,1>(); @@ -462,7 +466,7 @@ void FixLangevin::post_force(int /*vflag*/) if (zeroflag) post_force_templated<1,1,0,0,0,1>(); else post_force_templated<1,1,0,0,0,0>(); else - if (tallyflag) + if (tallyflag || fsflag) if (tbiasflag == BIAS) if (rmass) if (zeroflag) post_force_templated<1,0,1,1,1,1>(); @@ -494,7 +498,7 @@ void FixLangevin::post_force(int /*vflag*/) else post_force_templated<1,0,0,0,0,0>(); else if (gjfflag) - if (tallyflag) + if (tallyflag || fsflag) if (tbiasflag == BIAS) if (rmass) if (zeroflag) post_force_templated<0,1,1,1,1,1>(); @@ -525,7 +529,7 @@ void FixLangevin::post_force(int /*vflag*/) if (zeroflag) post_force_templated<0,1,0,0,0,1>(); else post_force_templated<0,1,0,0,0,0>(); else - if (tallyflag) + if (tallyflag || fsflag) if (tbiasflag == BIAS) if (rmass) if (zeroflag) post_force_templated<0,0,1,1,1,1>(); @@ -906,6 +910,13 @@ void FixLangevin::end_of_step() double **v = atom->v; int *mask = atom->mask; int nlocal = atom->nlocal; + double ftm2v = force->ftm2v; + double gamma1; double dtfm; + double dt = update->dt; + double *mass = atom->mass; + double *rmass = atom->rmass; + double **f = atom->f; + int *type = atom->type; energy_onestep = 0.0; @@ -916,9 +927,27 @@ void FixLangevin::end_of_step() tmp[0] = v[i][0]; tmp[1] = v[i][1]; tmp[2] = v[i][2]; - v[i][0] = lv[i][0]; - v[i][1] = lv[i][1]; - v[i][2] = lv[i][2]; + if (!fsflag){ + v[i][0] = lv[i][0]; + v[i][1] = lv[i][1]; + v[i][2] = lv[i][2]; + } + else{ + if (atom->rmass) { + dtfm = 0.5 * dt / rmass[i]; + gamma1 = -rmass[i] / t_period / ftm2v; + gamma1 *= 1.0/ratio[type[i]]; + } else { + dtfm = 0.5 * dt / mass[type[i]]; + gamma1 = gfactor1[type[i]]; + } + v[i][0] = flangevin[i][0] - franprev[i][0] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][0] + + gjfsib*gjfsib*(dtfm * f[i][0] + v[i][0])/2; + v[i][1] = flangevin[i][1] - franprev[i][1] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][1] + + gjfsib*gjfsib*(dtfm * f[i][1] + v[i][1])/2; + v[i][2] = flangevin[i][2] - franprev[i][2] + gjfa * (gjfsib/2 + gamma1/gjfsib) * lv[i][2] + + gjfsib*gjfsib*(dtfm * f[i][2] + v[i][2])/2; + } lv[i][0] = tmp[0]; lv[i][1] = tmp[1]; lv[i][2] = tmp[2]; @@ -1032,7 +1061,7 @@ double FixLangevin::memory_usage() { double bytes = 0.0; if (gjfflag) bytes += atom->nmax*6 * sizeof(double); - if (tallyflag) bytes += atom->nmax*3 * sizeof(double); + if (tallyflag || fsflag) bytes += atom->nmax*3 * sizeof(double); if (tforce) bytes += atom->nmax * sizeof(double); return bytes; } -- GitLab From ceeb7da5911c47c7b7eda617a172954bc04a1134 Mon Sep 17 00:00:00 2001 From: charlie sievers Date: Wed, 21 Aug 2019 20:47:17 -0700 Subject: [PATCH 172/487] Added onsite GJF formalism --- src/fix_langevin.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 8b8c1cd6c8..5abfa53288 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -46,7 +46,7 @@ namespace LAMMPS_NS { int unpack_exchange(int, double *); protected: - int gjfflag,oflag,tallyflag,zeroflag,tbiasflag; + int gjfflag,fsflag,oflag,tallyflag,zeroflag,tbiasflag; int flangevin_allocated; double ascale; double t_start,t_stop,t_period,t_target; -- GitLab From f74c5fc9567c3452fcd0fbe6243fd8c6be461140 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2019 09:38:55 -0400 Subject: [PATCH 173/487] add RanPark pRNG warmup also to fix evaporate and create_atoms --- src/MISC/fix_evaporate.cpp | 3 +++ src/create_atoms.cpp | 3 +++ 2 files changed, 6 insertions(+) diff --git a/src/MISC/fix_evaporate.cpp b/src/MISC/fix_evaporate.cpp index 1bf7a15f1f..6c08b201b7 100644 --- a/src/MISC/fix_evaporate.cpp +++ b/src/MISC/fix_evaporate.cpp @@ -58,8 +58,11 @@ FixEvaporate::FixEvaporate(LAMMPS *lmp, int narg, char **arg) : if (seed <= 0) error->all(FLERR,"Illegal fix evaporate command"); // random number generator, same for all procs + // warm up the generator 30x to avoid correlations in first-particle + // positions if runs are repeated with consecutive seeds random = new RanPark(lmp,seed); + for (int ii=0; ii < 30; ii++) random->uniform(); // optional args diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 52e4256fca..65467ea657 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -611,8 +611,11 @@ void CreateAtoms::add_random() double *boxlo,*boxhi; // random number generator, same for all procs + // warm up the generator 30x to avoid correlations in first-particle + // positions if runs are repeated with consecutive seeds RanPark *random = new RanPark(lmp,seed); + for (int ii=0; ii < 30; ii++) random->uniform(); // bounding box for atom creation // in real units, even if triclinic -- GitLab From 8ec4e3fc9164fb21a2ceadf5211b3abe7987690f Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 22 Aug 2019 10:48:58 -0600 Subject: [PATCH 174/487] Commit JT 082219 - modified min spin names (removed oso from spin/cg and spin/lbfgs) - modified associated option name (from spin_oso_cg to spin/cg, same for lbfgs) - modified .gitignore, doc pages, and examples accordingly --- doc/src/min_modify.txt | 14 ++-- doc/src/min_spin.txt | 26 +++---- doc/src/min_style.txt | 10 +-- doc/src/minimize.txt | 2 +- doc/src/neb_spin.txt | 4 +- examples/SPIN/spinmin/in.spinmin_cg.bfo | 2 +- examples/SPIN/spinmin/in.spinmin_lbfgs.bfo | 2 +- src/.gitignore | 8 +-- .../{min_spin_oso_cg.cpp => min_spin_cg.cpp} | 58 +++++++-------- src/SPIN/{min_spin_oso_cg.h => min_spin_cg.h} | 12 ++-- ..._spin_oso_lbfgs.cpp => min_spin_lbfgs.cpp} | 70 +++++++++---------- ...{min_spin_oso_lbfgs.h => min_spin_lbfgs.h} | 12 ++-- 12 files changed, 110 insertions(+), 110 deletions(-) rename src/SPIN/{min_spin_oso_cg.cpp => min_spin_cg.cpp} (91%) rename src/SPIN/{min_spin_oso_cg.h => min_spin_cg.h} (90%) rename src/SPIN/{min_spin_oso_lbfgs.cpp => min_spin_lbfgs.cpp} (90%) rename src/SPIN/{min_spin_oso_lbfgs.h => min_spin_lbfgs.h} (90%) diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt index 857c3551aa..22ee232467 100644 --- a/doc/src/min_modify.txt +++ b/doc/src/min_modify.txt @@ -72,7 +72,7 @@ that difference may be smaller than machine epsilon even if atoms could move in the gradient direction to reduce forces further. The choice of a norm can be modified for the min styles {cg}, {sd}, -{quickmin}, {fire}, {spin}, {spin_oso_cg} and {spin_oso_lbfgs} using +{quickmin}, {fire}, {spin}, {spin/cg} and {spin/lbfgs} using the {norm} keyword. The default {euclidean} norm computes the 2-norm (length) of the global force vector. The {max} norm computes the maximum value @@ -88,19 +88,19 @@ adaptive timestep used in the {spin} minimization. See "min_spin"_min_spin.html for more information about those quantities. -The choice of a line search algorithm for the {spin_oso_cg} and -{spin_oso_lbfgs} styles can be specified via the {line} keyword. +The choice of a line search algorithm for the {spin/cg} and +{spin/lbfgs} styles can be specified via the {line} keyword. The {spin_cubic} and {spin_none} only make sense when one of those two minimization styles is declared. The {spin_cubic} performs the line search based on a cubic interpolation of the energy along the search direction. The {spin_none} keyword deactivates the line search procedure. -The {spin_none} is a default value for {line} keyword for both {spin_oso_lbfgs} -and {spin_oso_cg}. Convergence of {spin_oso_lbfgs} can be more robust if +The {spin_none} is a default value for {line} keyword for both {spin/lbfgs} +and {spin/cg}. Convergence of {spin/lbfgs} can be more robust if {spin_cubic} line search is used. [Restrictions:] The line search procedure of styles -{spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic +{spin/cg} and {spin/lbfgs} cannot be used for magnetic GNEB calculations. See "neb/spin"_neb_spin.html for more explanation. @@ -112,6 +112,6 @@ explanation. The option defaults are dmax = 0.1, line = quadratic and norm = euclidean. -For the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles, the +For the {spin}, {spin/cg} and {spin/lbfgs} styles, the option defaults are alpha_damp = 1.0, discrete_factor = 10.0, line = spin_none, and norm = euclidean. diff --git a/doc/src/min_spin.txt b/doc/src/min_spin.txt index 575db2dc74..ba034cfbb9 100644 --- a/doc/src/min_spin.txt +++ b/doc/src/min_spin.txt @@ -6,18 +6,18 @@ :line min_style spin command :h3 -min_style spin_oso_cg command :h3 -min_style spin_oso_lbfgs command :h3 +min_style spin/cg command :h3 +min_style spin/lbfgs command :h3 [Syntax:] min_style spin -min_style spin_oso_cg -min_style spin_oso_lbfgs :pre +min_style spin/cg +min_style spin/lbfgs :pre [Examples:] -min_style spin_oso_lbfgs +min_style spin/lbfgs min_modify line spin_cubic discrete_factor 10.0 :pre [Description:] @@ -51,35 +51,35 @@ definition of this timestep. {discrete_factor} can be defined with the "min_modify"_min_modify.html command. -Style {spin_oso_cg} defines an orthogonal spin optimization +Style {spin/cg} defines an orthogonal spin optimization (OSO) combined to a conjugate gradient (CG) algorithm. The "min_modify"_min_modify.html command can be used to -couple the {spin_oso_cg} to a line search procedure, and to modify the +couple the {spin/cg} to a line search procedure, and to modify the discretization factor {discrete_factor}. -By default, style {spin_oso_cg} does not employ the line search procedure +By default, style {spin/cg} does not employ the line search procedure and uses the adaptive time-step technique in the same way as style {spin}. -Style {spin_oso_lbfgs} defines an orthogonal spin optimization +Style {spin/lbfgs} defines an orthogonal spin optimization (OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm. -By default, style {spin_oso_lbfgs} does not employ line search procedure. +By default, style {spin/lbfgs} does not employ line search procedure. If the line search procedure is not used then the discrete factor defines the maximum root mean squared rotation angle of spins by equation {pi/(5*Kappa)}. The default value for Kappa is 10. The {spin_cubic} line search can improve the convergence of the -{spin_oso_lbfgs} algorithm. +{spin/lbfgs} algorithm. The "min_modify"_min_modify.html command can be used to activate the line search procedure, and to modify the discretization factor {discrete_factor}. -For more information about styles {spin_oso_cg} and {spin_oso_lbfgs}, +For more information about styles {spin/cg} and {spin/lbfgs}, see their implementation reported in "(Ivanov)"_#Ivanov1. NOTE: All the {spin} styles replace the force tolerance by a torque tolerance. See "minimize"_minimize.html for more explanation. -NOTE: The {spin_oso_cg} and {spin_oso_lbfgs} styles can be used +NOTE: The {spin/cg} and {spin/lbfgs} styles can be used for magnetic NEB calculations only if the line search procedure is deactivated. See "neb/spin"_neb_spin.html for more explanation. diff --git a/doc/src/min_style.txt b/doc/src/min_style.txt index 7c40fd4947..9613da7b13 100644 --- a/doc/src/min_style.txt +++ b/doc/src/min_style.txt @@ -11,7 +11,7 @@ min_style command :h3 min_style style :pre -style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} or {spin_oso_cg} or {spin_oso_lbfgs} :ul +style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} or {spin/cg} or {spin/lbfgs} :ul [Examples:] @@ -65,21 +65,21 @@ a minimization. Style {spin} is a damped spin dynamics with an adaptive timestep. -Style {spin_oso_cg} uses an orthogonal spin optimization (OSO) +Style {spin/cg} uses an orthogonal spin optimization (OSO) combined to a conjugate gradient (CG) approach to minimize spin configurations. -Style {spin_oso_lbfgs} uses an orthogonal spin optimization (OSO) +Style {spin/lbfgs} uses an orthogonal spin optimization (OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno (LBFGS) approach to minimize spin configurations. See the "min/spin"_min_spin.html doc page for more information -about the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles. +about the {spin}, {spin/cg} and {spin/lbfgs} styles. Either the {quickmin} and {fire} styles are useful in the context of nudged elastic band (NEB) calculations via the "neb"_neb.html command. -Either the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles are useful +Either the {spin}, {spin/cg} and {spin/lbfgs} styles are useful in the context of magnetic geodesic nudged elastic band (GNEB) calculations via the "neb/spin"_neb_spin.html command. diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt index 1de925d6c8..bfdc02bedf 100644 --- a/doc/src/minimize.txt +++ b/doc/src/minimize.txt @@ -104,7 +104,7 @@ the number of outer iterations or timesteps exceeds {maxiter} the number of total force evaluations exceeds {maxeval} :ul NOTE: the "minimization style"_min_style.html {spin}, -{spin_oso_cg}, and {spin_oso_lbfgs} replace +{spin/cg}, and {spin/lbfgs} replace the force tolerance {ftol} by a torque tolerance. The minimization procedure stops if the 2-norm (length) of the torque vector on atom (defined as the cross product between the diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt index 2fdfda8c66..b64df39219 100644 --- a/doc/src/neb_spin.txt +++ b/doc/src/neb_spin.txt @@ -173,7 +173,7 @@ A NEB calculation proceeds in two stages, each of which is a minimization procedure. To enable this, you must first define a "min_style"_min_style.html, using either the {spin}, -{spin_oso_cg}, or {spin_oso_lbfgs} style (see +{spin/cg}, or {spin/lbfgs} style (see "min_spin"_min_spin.html for more information). The other styles cannot be used, since they relax the lattice degrees of freedom instead of the spins. @@ -359,7 +359,7 @@ This command can only be used if LAMMPS was built with the SPIN package. See the "Build package"_Build_package.html doc page for more info. -The line search procedures of the {spin_oso_cg} and {spin_oso_lbfgs} +The line search procedures of the {spin/cg} and {spin/lbfgs} minimization styles cannot be used in a GNEB calculation. :line diff --git a/examples/SPIN/spinmin/in.spinmin_cg.bfo b/examples/SPIN/spinmin/in.spinmin_cg.bfo index 8c288763c4..9d57399a56 100644 --- a/examples/SPIN/spinmin/in.spinmin_cg.bfo +++ b/examples/SPIN/spinmin/in.spinmin_cg.bfo @@ -49,6 +49,6 @@ thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -min_style spin_oso_cg +min_style spin/cg # min_modify line spin_none discrete_factor 10.0 minimize 1.0e-10 1.0e-10 10000 10000 diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo index 6a9104cc9c..a73b863b11 100644 --- a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo +++ b/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo @@ -49,6 +49,6 @@ thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -min_style spin_oso_lbfgs +min_style spin/lbfgs # min_modify line spin_cubic discrete_factor 10.0 minimize 1.0e-15 1.0e-10 10000 1000 diff --git a/src/.gitignore b/src/.gitignore index 595276853c..5848874d94 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -161,10 +161,10 @@ /fix_setforce_spin.h /min_spin.cpp /min_spin.h -/min_spin_oso_cg.cpp -/min_spin_oso_cg.h -/min_spin_oso_lbfgs.cpp -/min_spin_oso_lbfgs.h +/min_spin_cg.cpp +/min_spin_cg.h +/min_spin_lbfgs.cpp +/min_spin_lbfgs.h /neb_spin.cpp /neb_spin.h /pair_spin.cpp diff --git a/src/SPIN/min_spin_oso_cg.cpp b/src/SPIN/min_spin_cg.cpp similarity index 91% rename from src/SPIN/min_spin_oso_cg.cpp rename to src/SPIN/min_spin_cg.cpp index f1f2f72436..322915c0f3 100644 --- a/src/SPIN/min_spin_oso_cg.cpp +++ b/src/SPIN/min_spin_cg.cpp @@ -25,7 +25,7 @@ #include #include #include -#include "min_spin_oso_cg.h" +#include "min_spin_cg.h" #include "universe.h" #include "atom.h" #include "citeme.h" @@ -44,8 +44,8 @@ using namespace LAMMPS_NS; using namespace MathConst; -static const char cite_minstyle_spin_oso_cg[] = - "min_style spin/oso_cg command:\n\n" +static const char cite_minstyle_spin_cg[] = + "min_style spin/cg command:\n\n" "@article{ivanov2019fast,\n" "title={Fast and Robust Algorithm for the Minimisation of the Energy of " "Spin Systems},\n" @@ -63,10 +63,10 @@ static const char cite_minstyle_spin_oso_cg[] = /* ---------------------------------------------------------------------- */ -MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : +MinSpinCG::MinSpinCG(LAMMPS *lmp) : Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), sp_copy(NULL) { - if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_cg); + if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_cg); nlocal_max = 0; // nreplica = number of partitions @@ -81,7 +81,7 @@ MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) : /* ---------------------------------------------------------------------- */ -MinSpinOSO_CG::~MinSpinOSO_CG() +MinSpinCG::~MinSpinCG() { memory->destroy(g_old); memory->destroy(g_cur); @@ -92,7 +92,7 @@ MinSpinOSO_CG::~MinSpinOSO_CG() /* ---------------------------------------------------------------------- */ -void MinSpinOSO_CG::init() +void MinSpinCG::init() { local_iter = 0; der_e_cur = 0.0; @@ -120,16 +120,16 @@ void MinSpinOSO_CG::init() // allocate tables nlocal_max = atom->nlocal; - memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old"); - memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur"); - memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s"); + memory->grow(g_old,3*nlocal_max,"min/spin/cg:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/cg:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/cg:p_s"); if (use_line_search) - memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg:sp_copy"); + memory->grow(sp_copy,nlocal_max,3,"min/spin/cg:sp_copy"); } /* ---------------------------------------------------------------------- */ -void MinSpinOSO_CG::setup_style() +void MinSpinCG::setup_style() { double **v = atom->v; int nlocal = atom->nlocal; @@ -137,7 +137,7 @@ void MinSpinOSO_CG::setup_style() // check if the atom/spin style is defined if (!atom->sp_flag) - error->all(FLERR,"min/spin_oso_cg requires atom/spin style"); + error->all(FLERR,"min spin/cg requires atom/spin style"); for (int i = 0; i < nlocal; i++) v[i][0] = v[i][1] = v[i][2] = 0.0; @@ -145,7 +145,7 @@ void MinSpinOSO_CG::setup_style() /* ---------------------------------------------------------------------- */ -int MinSpinOSO_CG::modify_param(int narg, char **arg) +int MinSpinCG::modify_param(int narg, char **arg) { if (strcmp(arg[0],"discrete_factor") == 0) { if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); @@ -160,7 +160,7 @@ int MinSpinOSO_CG::modify_param(int narg, char **arg) called after atoms have migrated ------------------------------------------------------------------------- */ -void MinSpinOSO_CG::reset_vectors() +void MinSpinCG::reset_vectors() { // atomic dof @@ -179,7 +179,7 @@ void MinSpinOSO_CG::reset_vectors() minimization via orthogonal spin optimisation ------------------------------------------------------------------------- */ -int MinSpinOSO_CG::iterate(int maxiter) +int MinSpinCG::iterate(int maxiter) { int nlocal = atom->nlocal; bigint ntimestep; @@ -191,11 +191,11 @@ int MinSpinOSO_CG::iterate(int maxiter) if (nlocal_max < nlocal) { local_iter = 0; nlocal_max = nlocal; - memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old"); - memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur"); - memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s"); + memory->grow(g_old,3*nlocal_max,"min/spin/cg:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/cg:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/cg:p_s"); if (use_line_search) - memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/cg:sp_copy"); + memory->grow(sp_copy,nlocal_max,3,"min/spin/cg:sp_copy"); } for (int iter = 0; iter < maxiter; iter++) { @@ -309,7 +309,7 @@ int MinSpinOSO_CG::iterate(int maxiter) calculate gradients ---------------------------------------------------------------------- */ -void MinSpinOSO_CG::calc_gradient() +void MinSpinCG::calc_gradient() { int nlocal = atom->nlocal; double **sp = atom->sp; @@ -337,7 +337,7 @@ void MinSpinOSO_CG::calc_gradient() Optimization' Second Edition, 2006 (p. 121) ---------------------------------------------------------------------- */ -void MinSpinOSO_CG::calc_search_direction() +void MinSpinCG::calc_search_direction() { int nlocal = atom->nlocal; double g2old = 0.0; @@ -398,7 +398,7 @@ void MinSpinOSO_CG::calc_search_direction() rotation of spins along the search direction ---------------------------------------------------------------------- */ -void MinSpinOSO_CG::advance_spins() +void MinSpinCG::advance_spins() { int nlocal = atom->nlocal; double **sp = atom->sp; @@ -429,7 +429,7 @@ void MinSpinOSO_CG::advance_spins() [-y, -z, 0]] ------------------------------------------------------------------------- */ -void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) +void MinSpinCG::rodrigues_rotation(const double *upp_tr, double *out) { double theta,A,B,D,x,y,z; double s1,s2,s3,a1,a2,a3; @@ -490,7 +490,7 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out) m -- 3x3 matrix , v -- 3-d vector ------------------------------------------------------------------------- */ -void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out) +void MinSpinCG::vm3(const double *m, const double *v, double *out) { for(int i = 0; i < 3; i++){ out[i] = 0.0; @@ -502,7 +502,7 @@ void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out) advance spins ------------------------------------------------------------------------- */ -void MinSpinOSO_CG::make_step(double c, double *energy_and_der) +void MinSpinCG::make_step(double c, double *energy_and_der) { double p_scaled[3]; int nlocal = atom->nlocal; @@ -549,7 +549,7 @@ void MinSpinOSO_CG::make_step(double c, double *energy_and_der) using the cubic interpolation ------------------------------------------------------------------------- */ -int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index) +int MinSpinCG::calc_and_make_step(double a, double b, int index) { double e_and_d[2] = {0.0,0.0}; double alpha,c1,c2,c3; @@ -601,7 +601,7 @@ int MinSpinOSO_CG::calc_and_make_step(double a, double b, int index) Approximate descent ------------------------------------------------------------------------- */ -int MinSpinOSO_CG::adescent(double phi_0, double phi_j){ +int MinSpinCG::adescent(double phi_0, double phi_j){ double eps = 1.0e-6; @@ -615,7 +615,7 @@ int MinSpinOSO_CG::adescent(double phi_0, double phi_j){ evaluate max timestep ---------------------------------------------------------------------- */ -double MinSpinOSO_CG::evaluate_dt() +double MinSpinCG::evaluate_dt() { double dtmax; double fmsq; diff --git a/src/SPIN/min_spin_oso_cg.h b/src/SPIN/min_spin_cg.h similarity index 90% rename from src/SPIN/min_spin_oso_cg.h rename to src/SPIN/min_spin_cg.h index d6dc7c03d0..0eed7a61e6 100644 --- a/src/SPIN/min_spin_oso_cg.h +++ b/src/SPIN/min_spin_cg.h @@ -13,21 +13,21 @@ #ifdef MINIMIZE_CLASS -MinimizeStyle(spin_oso_cg, MinSpinOSO_CG) +MinimizeStyle(spin/cg, MinSpinCG) #else -#ifndef LMP_MIN_SPIN_OSO_CG_H -#define LMP_MIN_SPIN_OSO_CG_H +#ifndef LMP_MIN_SPIN_CG_H +#define LMP_MIN_SPIN_CG_H #include "min.h" namespace LAMMPS_NS { -class MinSpinOSO_CG: public Min { +class MinSpinCG: public Min { public: - MinSpinOSO_CG(class LAMMPS *); - virtual ~MinSpinOSO_CG(); + MinSpinCG(class LAMMPS *); + virtual ~MinSpinCG(); void init(); void setup_style(); void reset_vectors(); diff --git a/src/SPIN/min_spin_oso_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp similarity index 90% rename from src/SPIN/min_spin_oso_lbfgs.cpp rename to src/SPIN/min_spin_lbfgs.cpp index 8623a8bb29..891dec5c93 100644 --- a/src/SPIN/min_spin_oso_lbfgs.cpp +++ b/src/SPIN/min_spin_lbfgs.cpp @@ -25,7 +25,7 @@ #include #include #include -#include "min_spin_oso_lbfgs.h" +#include "min_spin_lbfgs.h" #include "atom.h" #include "citeme.h" #include "comm.h" @@ -43,8 +43,8 @@ using namespace LAMMPS_NS; using namespace MathConst; -static const char cite_minstyle_spin_oso_lbfgs[] = - "min_style spin/oso_lbfgs command:\n\n" +static const char cite_minstyle_spin_lbfgs[] = + "min_style spin/lbfgs command:\n\n" "@article{ivanov2019fast,\n" "title={Fast and Robust Algorithm for the Minimisation of the Energy of " "Spin Systems},\n" @@ -62,10 +62,10 @@ static const char cite_minstyle_spin_oso_lbfgs[] = /* ---------------------------------------------------------------------- */ -MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) : +MinSpinLBFGS::MinSpinLBFGS(LAMMPS *lmp) : Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), rho(NULL), ds(NULL), dy(NULL), sp_copy(NULL) { - if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs); + if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_lbfgs); nlocal_max = 0; // nreplica = number of partitions @@ -81,7 +81,7 @@ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) : /* ---------------------------------------------------------------------- */ -MinSpinOSO_LBFGS::~MinSpinOSO_LBFGS() +MinSpinLBFGS::~MinSpinLBFGS() { memory->destroy(g_old); memory->destroy(g_cur); @@ -95,7 +95,7 @@ MinSpinOSO_LBFGS::~MinSpinOSO_LBFGS() /* ---------------------------------------------------------------------- */ -void MinSpinOSO_LBFGS::init() +void MinSpinLBFGS::init() { num_mem = 3; local_iter = 0; @@ -123,20 +123,20 @@ void MinSpinOSO_LBFGS::init() // allocate tables nlocal_max = atom->nlocal; - memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs:g_old"); - memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs:g_cur"); - memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs:p_s"); - memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho"); - memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds"); - memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy"); + memory->grow(g_old,3*nlocal_max,"min/spin/lbfgs:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/lbfgs:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/lbfgs:p_s"); + memory->grow(rho,num_mem,"min/spin/lbfgs:rho"); + memory->grow(ds,num_mem,3*nlocal_max,"min/spin/lbfgs:ds"); + memory->grow(dy,num_mem,3*nlocal_max,"min/spin/lbfgs:dy"); if (use_line_search) - memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs:sp_copy"); + memory->grow(sp_copy,nlocal_max,3,"min/spin/lbfgs:sp_copy"); } /* ---------------------------------------------------------------------- */ -void MinSpinOSO_LBFGS::setup_style() +void MinSpinLBFGS::setup_style() { double **v = atom->v; int nlocal = atom->nlocal; @@ -144,7 +144,7 @@ void MinSpinOSO_LBFGS::setup_style() // check if the atom/spin style is defined if (!atom->sp_flag) - error->all(FLERR,"min/spin_oso_lbfgs requires atom/spin style"); + error->all(FLERR,"min spin/lbfgs requires atom/spin style"); for (int i = 0; i < nlocal; i++) v[i][0] = v[i][1] = v[i][2] = 0.0; @@ -152,7 +152,7 @@ void MinSpinOSO_LBFGS::setup_style() /* ---------------------------------------------------------------------- */ -int MinSpinOSO_LBFGS::modify_param(int narg, char **arg) +int MinSpinLBFGS::modify_param(int narg, char **arg) { if (strcmp(arg[0],"discrete_factor") == 0) { if (narg < 2) error->all(FLERR,"Illegal min_modify command"); @@ -169,7 +169,7 @@ int MinSpinOSO_LBFGS::modify_param(int narg, char **arg) called after atoms have migrated ------------------------------------------------------------------------- */ -void MinSpinOSO_LBFGS::reset_vectors() +void MinSpinLBFGS::reset_vectors() { // atomic dof @@ -188,7 +188,7 @@ void MinSpinOSO_LBFGS::reset_vectors() minimization via damped spin dynamics ------------------------------------------------------------------------- */ -int MinSpinOSO_LBFGS::iterate(int maxiter) +int MinSpinLBFGS::iterate(int maxiter) { int nlocal = atom->nlocal; bigint ntimestep; @@ -200,14 +200,14 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) if (nlocal_max < nlocal) { nlocal_max = nlocal; local_iter = 0; - memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs:g_old"); - memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs:g_cur"); - memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs:p_s"); - memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho"); - memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds"); - memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy"); + memory->grow(g_old,3*nlocal_max,"min/spin/lbfgs:g_old"); + memory->grow(g_cur,3*nlocal_max,"min/spin/lbfgs:g_cur"); + memory->grow(p_s,3*nlocal_max,"min/spin/lbfgs:p_s"); + memory->grow(rho,num_mem,"min/spin/lbfgs:rho"); + memory->grow(ds,num_mem,3*nlocal_max,"min/spin/lbfgs:ds"); + memory->grow(dy,num_mem,3*nlocal_max,"min/spin/lbfgs:dy"); if (use_line_search) - memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs:sp_copy"); + memory->grow(sp_copy,nlocal_max,3,"min/spin/lbfgs:sp_copy"); } for (int iter = 0; iter < maxiter; iter++) { @@ -324,7 +324,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter) calculate gradients ---------------------------------------------------------------------- */ -void MinSpinOSO_LBFGS::calc_gradient() +void MinSpinLBFGS::calc_gradient() { int nlocal = atom->nlocal; double **sp = atom->sp; @@ -347,7 +347,7 @@ void MinSpinOSO_LBFGS::calc_gradient() Optimization' Second Edition, 2006 (p. 177) ---------------------------------------------------------------------- */ -void MinSpinOSO_LBFGS::calc_search_direction() +void MinSpinLBFGS::calc_search_direction() { int nlocal = atom->nlocal; @@ -531,7 +531,7 @@ void MinSpinOSO_LBFGS::calc_search_direction() rotation of spins along the search direction ---------------------------------------------------------------------- */ -void MinSpinOSO_LBFGS::advance_spins() +void MinSpinLBFGS::advance_spins() { int nlocal = atom->nlocal; double **sp = atom->sp; @@ -562,7 +562,7 @@ void MinSpinOSO_LBFGS::advance_spins() [-y, -z, 0]] ------------------------------------------------------------------------- */ -void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out) +void MinSpinLBFGS::rodrigues_rotation(const double *upp_tr, double *out) { double theta,A,B,D,x,y,z; double s1,s2,s3,a1,a2,a3; @@ -622,7 +622,7 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out) m -- 3x3 matrix , v -- 3-d vector ------------------------------------------------------------------------- */ -void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out) +void MinSpinLBFGS::vm3(const double *m, const double *v, double *out) { for(int i = 0; i < 3; i++){ out[i] = 0.0; @@ -632,7 +632,7 @@ void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out) } -void MinSpinOSO_LBFGS::make_step(double c, double *energy_and_der) +void MinSpinLBFGS::make_step(double c, double *energy_and_der) { double p_scaled[3]; int nlocal = atom->nlocal; @@ -679,7 +679,7 @@ void MinSpinOSO_LBFGS::make_step(double c, double *energy_and_der) using the cubic interpolation ------------------------------------------------------------------------- */ -int MinSpinOSO_LBFGS::calc_and_make_step(double a, double b, int index) +int MinSpinLBFGS::calc_and_make_step(double a, double b, int index) { double e_and_d[2] = {0.0,0.0}; double alpha,c1,c2,c3; @@ -731,7 +731,7 @@ int MinSpinOSO_LBFGS::calc_and_make_step(double a, double b, int index) Approximate descent ------------------------------------------------------------------------- */ -int MinSpinOSO_LBFGS::adescent(double phi_0, double phi_j){ +int MinSpinLBFGS::adescent(double phi_0, double phi_j){ double eps = 1.0e-6; @@ -741,7 +741,7 @@ int MinSpinOSO_LBFGS::adescent(double phi_0, double phi_j){ return 0; } -double MinSpinOSO_LBFGS::maximum_rotation(double *p) +double MinSpinLBFGS::maximum_rotation(double *p) { double norm2,norm2_global,scaling,alpha; int nlocal = atom->nlocal; diff --git a/src/SPIN/min_spin_oso_lbfgs.h b/src/SPIN/min_spin_lbfgs.h similarity index 90% rename from src/SPIN/min_spin_oso_lbfgs.h rename to src/SPIN/min_spin_lbfgs.h index 68fa10921e..cead605b32 100644 --- a/src/SPIN/min_spin_oso_lbfgs.h +++ b/src/SPIN/min_spin_lbfgs.h @@ -13,21 +13,21 @@ #ifdef MINIMIZE_CLASS -MinimizeStyle(spin_oso_lbfgs, MinSpinOSO_LBFGS) +MinimizeStyle(spin/lbfgs, MinSpinLBFGS) #else -#ifndef LMP_MIN_SPIN_OSO_LBFGS_H -#define LMP_MIN_SPIN_OSO_LBFGS_H +#ifndef LMP_MIN_SPIN_LBFGS_H +#define LMP_MIN_SPIN_LBFGS_H #include "min.h" namespace LAMMPS_NS { -class MinSpinOSO_LBFGS: public Min { +class MinSpinLBFGS: public Min { public: - MinSpinOSO_LBFGS(class LAMMPS *); - virtual ~MinSpinOSO_LBFGS(); + MinSpinLBFGS(class LAMMPS *); + virtual ~MinSpinLBFGS(); void init(); void setup_style(); int modify_param(int, char **); -- GitLab From c74f5ae41683871ce2c42658c86baed680f6441d Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 22 Aug 2019 11:37:21 -0600 Subject: [PATCH 175/487] add another example to Howto chunk doc page --- doc/src/Howto_chunk.txt | 16 ++++++++--- doc/src/compute_chunk_spread_atom.txt | 39 +++++++++++++++++++++++---- 2 files changed, 47 insertions(+), 8 deletions(-) diff --git a/doc/src/Howto_chunk.txt b/doc/src/Howto_chunk.txt index e29cf13167..a4212914a1 100644 --- a/doc/src/Howto_chunk.txt +++ b/doc/src/Howto_chunk.txt @@ -136,7 +136,9 @@ The "compute chunk/spread/atom"_compute_chunk_spread_atom.html command spreads per-chunk values to each atom in the chunk, producing per-atom values as its output. This can be useful for outputting per-chunk values to a per-atom "dump file"_dump.html. Or for using an atom's -associated chunk value in an "atom-style variable"_variable.html. +associated chunk value in an "atom-style variable"_variable.html. Or +as input to the "fix ave/chunk"_fix_ave_chunk.html command to +spatially average per-chunk values calculated by a per-chunk compute. The "compute reduce/chunk"_compute_reduce_chunk.html command reduces a peratom value across the atoms in each chunk to produce a value per @@ -184,12 +186,20 @@ compute cc1 all chunk/atom c_cluster compress yes compute size all property/chunk cc1 count fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo :pre -(6) An example of using a per-chunk value to apply per-atom forces to +(6) An example for using a per-chunk value to apply per-atom forces to compress individual polymer chains (molecules) in a mixture, is explained on the "compute chunk/spread/atom"_compute_chunk_spread_atom.html command doc page. -(7) An example of using one set of per-chunk values for molecule +(7) An example for using one set of per-chunk values for molecule chunks, to create a 2nd set of micelle-scale chunks (clustered molecules, due to hydrophobicity), is explained on the "compute chunk/reduce"_compute_reduce_chunk.html command doc page. + +(8) An example for using one set of per-chunk values (dipole moment +vectors) for molecule chunks, spreading the values to each atom in +each chunk, then defining a second set of chunks as spatial bins, and +using the "fix ave/chunk"_fix_ave_chunk.html command to calulate an +average dipole moment vector for each bin. This example is explained +on the "compute chunk/spread/atom"_compute_chunk_spread_atom.html +command doc page. diff --git a/doc/src/compute_chunk_spread_atom.txt b/doc/src/compute_chunk_spread_atom.txt index 4afb62683e..c84fe679ee 100644 --- a/doc/src/compute_chunk_spread_atom.txt +++ b/doc/src/compute_chunk_spread_atom.txt @@ -30,11 +30,18 @@ compute 1 all chunk/spread/atom mychunk c_com[*] c_gyration :pre [Description:] Define a calculation that "spreads" one or more per-chunk values to -each atom in the chunk. This can be useful for creating a "dump -file"_dump.html where each atom lists info about the chunk it is in, -e.g. for post-processing purposes. It can also be used in "atom-style -variables"_variable.html that need info about the chunk each atom is -in. Examples are given below. +each atom in the chunk. This can be useful in several scenarios: + +For creating a "dump file"_dump.html where each atom lists info about +the chunk it is in, e.g. for post-processing purposes. :ulb,l + +To access chunk value in "atom-style variables"_variable.html that +need info about the chunk each atom is in. :l + +To use the "fix ave/chunk"_fix_ave_chunk.html command to spatially +average per-chunk values calculated by a per-chunk compute. :l,ule + +Examples are given below. In LAMMPS, chunks are collections of atoms defined by a "compute chunk/atom"_compute_chunk_atom.html command, which assigns each atom @@ -148,6 +155,28 @@ thermo_style custom step etotal press v_ave :pre :line +Here is an example for using one set of chunks, defined for molecules, +to compute the dipole moment vector for each chunk. E.g. for water +molecules. Then spreading those values to each atom in each chunk. +Then defining a second set of chunks based on spatial bins. And +finally, using the "fix ave/chunk"_fix_ave_chunk.html command to +calculate an average dipole moment vector per spatial bin. + +compute cmol all chunk/atom molecule +compute dipole all dipole/chunk cmol +compute spread all chunk/spread/atom cmol c_dipole\[1\] c_dipole\[2\] c_dipole\[3\] +compute cspatial all chunk/atom bin/1d z lower 0.1 units reduced +fix ave all ave/chunk 100 10 1000 cspatial c_spread\[*\] :pre + +Note that the "fix ave/chunk"_fix_ave_chunk.html command requires +per-atom values as input. That is why the compute chunk/spread/atom +command is used to assign per-chunk values to each atom in the chunk. +If a molecule straddles bin boundaries, each of its atoms contributes +in a weighted manner to the average dipole moment of the spatial bin +it is in. + +:line + [Output info:] This compute calculates a per-atom vector or array, which can be -- GitLab From cb999ad65f31825dbc932127ef6db66201a6251c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2019 13:46:24 -0400 Subject: [PATCH 176/487] fix typo --- doc/src/Howto_chunk.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Howto_chunk.txt b/doc/src/Howto_chunk.txt index a4212914a1..ef9b49f87c 100644 --- a/doc/src/Howto_chunk.txt +++ b/doc/src/Howto_chunk.txt @@ -199,7 +199,7 @@ chunk/reduce"_compute_reduce_chunk.html command doc page. (8) An example for using one set of per-chunk values (dipole moment vectors) for molecule chunks, spreading the values to each atom in each chunk, then defining a second set of chunks as spatial bins, and -using the "fix ave/chunk"_fix_ave_chunk.html command to calulate an +using the "fix ave/chunk"_fix_ave_chunk.html command to calculate an average dipole moment vector for each bin. This example is explained on the "compute chunk/spread/atom"_compute_chunk_spread_atom.html command doc page. -- GitLab From 574e4067dcff1ed0a3e53e12b22188daf685dfe6 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 22 Aug 2019 11:24:26 -0600 Subject: [PATCH 177/487] Add documentation files in RST format This is the first step for moving the documentation format from *.txt to the *.rst format. In the last years we've been automatically converting txt files from Steve's markup into RST to generate the documentation pages via Sphinx. The decision has now been made to fully migrate to RST and avoid the conversion in the future. This will enable us to fully use RST and Sphinx to improve the documentation. For the intermediate period, while there are still pending PRs with documentation changes, we will keep both source files and update the RST files accordingly. --- doc/.gitignore | 2 + doc/Makefile | 16 +- doc/rst/.gitignore | 2 + doc/rst/Build.rst | 28 + doc/rst/Build_basics.rst | 437 + doc/rst/Build_cmake.rst | 245 + doc/rst/Build_development.rst | 120 + doc/rst/Build_extras.rst | 1369 +++ doc/rst/Build_link.rst | 91 + doc/rst/Build_make.rst | 94 + doc/rst/Build_package.rst | 265 + doc/rst/Build_settings.rst | 437 + doc/rst/Build_windows.rst | 111 + doc/rst/Commands.rst | 34 + doc/rst/Commands_all.rst | 59 + doc/rst/Commands_bond.rst | 112 + doc/rst/Commands_category.rst | 137 + doc/rst/Commands_compute.rst | 68 + doc/rst/Commands_fix.rst | 94 + doc/rst/Commands_input.rst | 62 + doc/rst/Commands_kspace.rst | 28 + doc/rst/Commands_pair.rst | 136 + doc/rst/Commands_parse.rst | 149 + doc/rst/Commands_removed.rst | 67 + doc/rst/Commands_structure.rst | 91 + doc/rst/Errors.rst | 22 + doc/rst/Errors_bugs.rst | 32 + doc/rst/Errors_common.rst | 128 + doc/rst/Errors_messages.rst | 8396 +++++++++++++++++ doc/rst/Errors_warnings.rst | 752 ++ doc/rst/Examples.rst | 233 + doc/rst/Howto.rst | 106 + doc/rst/Howto_2d.rst | 48 + doc/rst/Howto_barostat.rst | 68 + doc/rst/Howto_bash.rst | 291 + doc/rst/Howto_bioFF.rst | 151 + doc/rst/Howto_body.rst | 519 + doc/rst/Howto_chunk.rst | 209 + doc/rst/Howto_client_server.rst | 135 + doc/rst/Howto_coreshell.rst | 271 + doc/rst/Howto_couple.rst | 125 + doc/rst/Howto_diffusion.rst | 32 + doc/rst/Howto_dispersion.rst | 105 + doc/rst/Howto_drude.rst | 72 + doc/rst/Howto_drude2.rst | 542 ++ doc/rst/Howto_elastic.rst | 49 + doc/rst/Howto_github.rst | 499 + doc/rst/Howto_granular.rst | 55 + doc/rst/Howto_kappa.rst | 86 + doc/rst/Howto_library.rst | 227 + doc/rst/Howto_manifold.rst | 57 + doc/rst/Howto_multiple.rst | 103 + doc/rst/Howto_nemd.rst | 60 + doc/rst/Howto_output.rst | 349 + doc/rst/Howto_polarizable.rst | 78 + doc/rst/Howto_pylammps.rst | 585 ++ doc/rst/Howto_replica.rst | 60 + doc/rst/Howto_restart.rst | 105 + doc/rst/Howto_spc.rst | 57 + doc/rst/Howto_spherical.rst | 243 + doc/rst/Howto_spins.rst | 73 + doc/rst/Howto_temperature.rst | 38 + doc/rst/Howto_thermostat.rst | 99 + doc/rst/Howto_tip3p.rst | 81 + doc/rst/Howto_tip4p.rst | 116 + doc/rst/Howto_triclinic.rst | 228 + doc/rst/Howto_viscosity.rst | 148 + doc/rst/Howto_viz.rst | 43 + doc/rst/Howto_walls.rst | 76 + doc/rst/Install.rst | 57 + doc/rst/Install_git.rst | 128 + doc/rst/Install_linux.rst | 269 + doc/rst/Install_mac.rst | 54 + doc/rst/Install_patch.rst | 68 + doc/rst/Install_svn.rst | 102 + doc/rst/Install_tarball.rst | 84 + doc/rst/Install_windows.rst | 49 + doc/rst/Intro.rst | 21 + doc/rst/Intro_authors.rst | 69 + doc/rst/Intro_features.rst | 231 + doc/rst/Intro_nonfeatures.rst | 87 + doc/rst/Intro_opensource.rst | 49 + doc/rst/Intro_overview.rst | 54 + doc/rst/Intro_website.rst | 39 + doc/rst/Manual.rst | 92 + 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doc/rst/timestep.rst create mode 100644 doc/rst/uncompute.rst create mode 100644 doc/rst/undump.rst create mode 100644 doc/rst/unfix.rst create mode 100644 doc/rst/units.rst create mode 100644 doc/rst/variable.rst create mode 100644 doc/rst/velocity.rst create mode 100644 doc/rst/write_coeff.rst create mode 100644 doc/rst/write_data.rst create mode 100644 doc/rst/write_dump.rst create mode 100644 doc/rst/write_restart.rst diff --git a/doc/.gitignore b/doc/.gitignore index 88679898a8..ca450f00f9 100644 --- a/doc/.gitignore +++ b/doc/.gitignore @@ -6,3 +6,5 @@ /LAMMPS.mobi /Manual.pdf /Developer.pdf +/doctrees +/docenv diff --git a/doc/Makefile b/doc/Makefile index 5c679440b8..4e8b361fdc 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -2,7 +2,7 @@ SHELL = /bin/bash SHA1 = $(shell echo ${USER}-${PWD} | python utils/sha1sum.py) -BUILDDIR = /tmp/lammps-docs-$(SHA1) +BUILDDIR = ${PWD} RSTDIR = $(BUILDDIR)/rst VENV = $(BUILDDIR)/docenv TXT2RST = $(VENV)/bin/txt2rst @@ -31,7 +31,7 @@ SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocess SOURCES=$(filter-out $(wildcard src/lammps_commands*.txt) src/lammps_support.txt src/lammps_tutorials.txt,$(wildcard src/*.txt)) OBJECTS=$(SOURCES:src/%.txt=$(RSTDIR)/%.rst) -.PHONY: help clean-all clean epub mobi html pdf old venv spelling anchor_check +.PHONY: help clean-all clean epub mobi rst html pdf old venv spelling anchor_check # ------------------------------------------ @@ -53,19 +53,22 @@ help: # ------------------------------------------ clean-all: clean - rm -rf $(BUILDDIR)/* utils/txt2html/txt2html.exe + rm -rf $(BUILDDIR)/docenv $(BUILDDIR)/doctrees utils/txt2html/txt2html.exe clean: - rm -rf $(RSTDIR) html old epub latex + rm -rf $(RSTDIR)/{Eqs,JPG,*.rst} html old epub latex rm -rf spelling clean-spelling: rm -rf spelling +rst: clean $(OBJECTS) $(ANCHORCHECK) + html: $(OBJECTS) $(ANCHORCHECK) @(\ . $(VENV)/bin/activate ;\ - cp -r src/* $(RSTDIR)/ ;\ + cp -r src/JPG $(RSTDIR)/ ;\ + cp -r src/Eqs $(RSTDIR)/ ;\ sphinx-build $(SPHINXEXTRA) -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ echo "############################################" ;\ doc_anchor_check src/*.txt ;\ @@ -88,7 +91,6 @@ spelling: $(OBJECTS) utils/sphinx-config/false_positives.txt @(\ . $(VENV)/bin/activate ;\ pip install sphinxcontrib-spelling ;\ - cp -r src/* $(RSTDIR)/ ;\ cp utils/sphinx-config/false_positives.txt $(RSTDIR)/ ;\ sphinx-build -b spelling -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) spelling ;\ deactivate ;\ @@ -102,7 +104,6 @@ epub: $(OBJECTS) @cp src/JPG/*.* epub/JPG @(\ . $(VENV)/bin/activate ;\ - cp -r src/* $(RSTDIR)/ ;\ sphinx-build $(SPHINXEXTRA) -b epub -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) epub ;\ deactivate ;\ ) @@ -125,7 +126,6 @@ pdf: $(OBJECTS) $(ANCHORCHECK) ) @(\ . $(VENV)/bin/activate ;\ - cp -r src/* $(RSTDIR)/ ;\ sphinx-build $(SPHINXEXTRA) -b latex -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\ echo "############################################" ;\ doc_anchor_check src/*.txt ;\ diff --git a/doc/rst/.gitignore b/doc/rst/.gitignore new file mode 100644 index 0000000000..be126ab4aa --- /dev/null +++ b/doc/rst/.gitignore @@ -0,0 +1,2 @@ +Eqs +JPG diff --git a/doc/rst/Build.rst b/doc/rst/Build.rst new file mode 100644 index 0000000000..2eba3ddd48 --- /dev/null +++ b/doc/rst/Build.rst @@ -0,0 +1,28 @@ +Build LAMMPS +************ + +LAMMPS can be built as an executable or library from source code via +either traditional makefiles (which may require manual editing) +for use with GNU make or gmake, or a build environment generated by CMake +(Unix Makefiles, Xcode, Visual Studio, KDevelop or more). As an +alternative you can download a package with pre-built executables +as described on the :doc:`Install ` doc page. + + +.. toctree:: + :maxdepth: 1 + + Build_cmake + Build_make + Build_link + Build_basics + Build_settings + Build_package + Build_extras + Build_windows + Build_development + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Build_basics.rst b/doc/rst/Build_basics.rst new file mode 100644 index 0000000000..0f454994a5 --- /dev/null +++ b/doc/rst/Build_basics.rst @@ -0,0 +1,437 @@ +Basic build options +=================== + +The following topics are covered on this page, for building both with +CMake and make: + +* :ref:`Serial vs parallel build ` +* :ref:`Choice of compiler and compile/link options ` +* :ref:`Build LAMMPS as an executable or a library ` +* :ref:`Build the LAMMPS documentation ` +* :ref:`Install LAMMPS after a build ` + + +---------- + + +.. _serial: + +Serial vs parallel build +------------------------------------- + +LAMMPS can be built to run in parallel using the ubiquitous `MPI (message-passing interface) `_ +library. Or it can built to run on a single processor (serial) +without MPI. It can also be built with support for OpenMP threading +(see more discussion below). + +**CMake variables**\ : + + +.. parsed-literal:: + + -D BUILD_MPI=value # yes or no, default is yes if CMake finds MPI, else no + -D BUILD_OMP=value # yes or no (default) + -D LAMMPS_MACHINE=name # name = mpi, serial, mybox, titan, laptop, etc + # no default value + +The executable created by CMake (after running make) is lmp\_name. If +the LAMMPS\_MACHINE variable is not specified, the executable is just +lmp. Using BUILD\_MPI=no will produce a serial executable. + +**Traditional make**\ : + + +.. parsed-literal:: + + cd lammps/src + make mpi # parallel build, produces lmp_mpi using Makefile.mpi + make serial # serial build, produces lmp_serial using Makefile/serial + make mybox # uses Makefile.mybox to produce lmp_mybox + +Serial build (see src/MAKE/Makefile.serial): + + +.. parsed-literal:: + + MPI_INC = -I../STUBS + MPI_PATH = -L../STUBS + MPI_LIB = -lmpi_stubs + +For a parallel build, if MPI is installed on your system in the usual +place (e.g. under /usr/local), you do not need to specify the 3 +variables MPI\_INC, MPI\_PATH, MPI\_LIB. The MPI wrapper on the compiler +(e.g. mpicxx, mpiCC) knows where to find the needed include and +library files. Failing this, these 3 variables can be used to specify +where the mpi.h file (MPI\_INC), and the MPI library files (MPI\_PATH) +are found, and the name of the library files (MPI\_LIB). + +For a serial build, you need to specify the 3 variables, as shown +above. + +For a serial LAMMPS build, use the dummy MPI library provided in +src/STUBS. You also need to build the STUBS library for your platform +before making LAMMPS itself. A "make serial" build does this for. +Otherwise, type "make mpi-stubs" from the src directory, or "make" +from the src/STUBS dir. If the build fails, you will need to edit the +STUBS/Makefile for your platform. + +The file STUBS/mpi.c provides a CPU timer function called MPI\_Wtime() +that calls gettimeofday() . If your system doesn't support +gettimeofday() , you'll need to insert code to call another timer. +Note that the ANSI-standard function clock() rolls over after an hour +or so, and is therefore insufficient for timing long LAMMPS +simulations. + +**CMake and make info**\ : + +If you are installing MPI yourself, we recommend MPICH2 from Argonne +National Laboratory or OpenMPI. MPICH can be downloaded from the +`Argonne MPI site `_. +OpenMPI can be downloaded from the `OpenMPI site `_. Other MPI packages should also work. +If you are running on a large parallel machine, your system admins or +the vendor should have already installed a version of MPI, which is +likely to be faster than a self-installed MPICH or OpenMPI, so find +out how to build and link with it. + +The majority of OpenMP (threading) support in LAMMPS is provided by +the USER-OMP package; see the :doc:`Speed omp ` doc page for +details. The USER-INTEL package also provides OpenMP support (it is +compatible with USER-OMP) and adds vectorization support when compiled +with the Intel compilers on top of that. Also, the KOKKOS package can +be compiled for using OpenMP threading. + +However, there are a few commands in LAMMPS that have native OpenMP +support. These are commands in the MPIIO, SNAP, USER-DIFFRACTION, and +USER-DPD packages. In addition some packages support OpenMP threading +indirectly through the libraries they interface to: e.g. LATTE and +USER-COLVARS. See the :doc:`Packages details ` doc +page for more info on these packages and the doc pages for their +respective commands for OpenMP threading info. + +For CMake, if you use BUILD\_OMP=yes, you can use these packages and +turn on their native OpenMP support and turn on their native OpenMP +support at run time, by setting the OMP\_NUM\_THREADS environment +variable before you launch LAMMPS. + +For building via conventional make, the CCFLAGS and LINKFLAGS +variables in Makefile.machine need to include the compiler flag that +enables OpenMP. For GNU compilers it is -fopenmp. For (recent) Intel +compilers it is -qopenmp. If you are using a different compiler, +please refer to its documentation. + +.. _default-none-issues: + +**OpenMP Compiler compatibility info**\ : + +Some compilers do not fully support the 'default(none)' directive +and others (e.g. GCC version 9 and beyond) may implement OpenMP 4.0 +semantics, which are incompatible with the OpenMP 3.1 directives used +in LAMMPS (for maximal compatibility with compiler versions in use). +In those case, all 'default(none)' directives (which aid in detecting +incorrect and unwanted sharing) can be replaced with 'default(shared)' +while dropping all 'shared()' directives. The script +'src/USER-OMP/hack\_openmp\_for\_pgi\_gcc9.sh' can be used to automate +this conversion. + + +---------- + + +.. _compile: + +Choice of compiler and compile/link options +--------------------------------------------------------- + +The choice of compiler and compiler flags can be important for +performance. Vendor compilers can produce faster code than +open-source compilers like GNU. On boxes with Intel CPUs, we suggest +trying the `Intel C++ compiler `_. + +.. _intel: https://software.intel.com/en-us/intel-compilers + + + +On parallel clusters or supercomputers which use "modules" for their +compile/link environments, you can often access different compilers by +simply loading the appropriate module before building LAMMPS. + +**CMake variables**\ : + + +.. parsed-literal:: + + -D CMAKE_CXX_COMPILER=name # name of C++ compiler + -D CMAKE_C_COMPILER=name # name of C compiler + -D CMAKE_Fortran_COMPILER=name # name of Fortran compiler + + -D CMAKE_CXX_FLAGS=string # flags to use with C++ compiler + -D CMAKE_C_FLAGS=string # flags to use with C compiler + -D CMAKE_Fortran_FLAGS=string # flags to use with Fortran compiler + +By default CMake will use a compiler it finds and it will add +optimization flags appropriate to that compiler and any :doc:`accelerator packages ` you have included in the build. + +You can tell CMake to look for a specific compiler with these variable +settings. Likewise you can specify the FLAGS variables if you want to +experiment with alternate optimization flags. You should specify all +3 compilers, so that the small number of LAMMPS source files written +in C or Fortran are built with a compiler consistent with the one used +for all the C++ files: + + +.. parsed-literal:: + + Building with GNU Compilers: + cmake ../cmake -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran + Building with Intel Compilers: + cmake ../cmake -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DCMAKE_Fortran_COMPILER=ifort + Building with LLVM/Clang Compilers: + cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_Fortran_COMPILER=flang + +.. note:: + + When the cmake command completes, it prints info to the screen + as to which compilers it is using, and what flags will be used in the + compilation. Note that if the top-level compiler is mpicxx, it is + simply a wrapper on a real compiler. The underlying compiler info is + what will be listed in the CMake output. You should check to insure + you are using the compiler and optimization flags are the ones you + want. + +**Makefile.machine settings**\ : + +Parallel build (see src/MAKE/Makefile.mpi): + + +.. parsed-literal:: + + CC = mpicxx + CCFLAGS = -g -O3 + LINK = mpicxx + LINKFLAGS = -g -O + +Serial build (see src/MAKE/Makefile.serial): + + +.. parsed-literal:: + + CC = g++ + CCFLAGS = -g -O3 + LINK = g++ + LINKFLAGS = -g -O + +The "compiler/linker settings" section of a Makefile.machine lists +compiler and linker settings for your C++ compiler, including +optimization flags. You should always use mpicxx or mpiCC for +a parallel build, since these compiler wrappers will include +a variety of settings appropriate for your MPI installation. + +.. note:: + + If you build LAMMPS with any :doc:`accelerator packages ` included, they have specific + optimization flags that are either required or recommended for optimal + performance. You need to include these in the CCFLAGS and LINKFLAGS + settings above. For details, see the individual package doc pages + listed on the :doc:`Speed packages ` doc page. Or + examine these files in the src/MAKE/OPTIONS directory. They + correspond to each of the 5 accelerator packages and their hardware + variants: + + +.. parsed-literal:: + + Makefile.opt # OPT package + Makefile.omp # USER-OMP package + Makefile.intel_cpu # USER-INTEL package for CPUs + Makefile.intel_coprocessor # USER-INTEL package for KNLs + Makefile.gpu # GPU package + Makefile.kokkos_cuda_mpi # KOKKOS package for GPUs + Makefile.kokkos_omp # KOKKOS package for CPUs (OpenMP) + Makefile.kokkos_phi # KOKKOS package for KNLs (OpenMP) + + +---------- + + +.. _exe: + +Build LAMMPS as an executable or a library +---------------------------------------------------- + +LAMMPS can be built as either an executable or as a static or shared +library. The LAMMPS library can be called from another application or +a scripting language. See the :doc:`Howto couple ` doc +page for more info on coupling LAMMPS to other codes. See the +:doc:`Python ` doc page for more info on wrapping and +running LAMMPS from Python via its library interface. + +**CMake variables**\ : + + +.. parsed-literal:: + + -D BUILD_EXE=value # yes (default) or no + -D BUILD_LIB=value # yes or no (default) + -D BUILD_SHARED_LIBS=value # yes or no (default) + -D LAMMPS_LIB_SUFFIX=name # name = mpi, serial, mybox, titan, laptop, etc + # no default value + +Setting BUILD\_EXE=no will not produce an executable. Setting +BUILD\_LIB=yes will produce a static library named liblammps.a. +Setting both BUILD\_LIB=yes and BUILD\_SHARED\_LIBS=yes will produce a +shared library named liblammps.so. If LAMMPS\_LIB\_SUFFIX is set the generated +libraries will be named liblammps\_name.a or liblammps\_name.so instead. + +**Traditional make**\ : + + +.. parsed-literal:: + + cd lammps/src + make machine # build LAMMPS executable lmp_machine + make mode=lib machine # build LAMMPS static lib liblammps_machine.a + make mode=shlib machine # build LAMMPS shared lib liblammps_machine.so + +The two library builds also create generic soft links, named +liblammps.a and liblammps.so, which point to the liblammps\_machine +files. + +**CMake and make info**\ : + +Note that for a shared library to be usable by a calling program, all +the auxiliary libraries it depends on must also exist as shared +libraries. This will be the case for libraries included with LAMMPS, +such as the dummy MPI library in src/STUBS or any package libraries in +the lib/packages directory, since they are always built as shared +libraries using the -fPIC switch. However, if a library like MPI or +FFTW does not exist as a shared library, the shared library build will +generate an error. This means you will need to install a shared +library version of the auxiliary library. The build instructions for +the library should tell you how to do this. + +As an example, here is how to build and install the `MPICH library `_, a popular open-source version of MPI, distributed by +Argonne National Lab, as a shared library in the default +/usr/local/lib location: + +.. _mpich: http://www-unix.mcs.anl.gov/mpi + + + + +.. parsed-literal:: + + ./configure --enable-shared + make + make install + +You may need to use "sudo make install" in place of the last line if +you do not have write privileges for /usr/local/lib. The end result +should be the file /usr/local/lib/libmpich.so. + + +---------- + + +.. _doc: + +Build the LAMMPS documentation +---------------------------------------- + +**CMake variable**\ : + + +.. parsed-literal:: + + -D BUILD_DOC=value # yes or no (default) + +This will create the HTML doc pages within the CMake build directory. +The reason to do this is if you want to "install" LAMMPS on a system +after the CMake build via "make install", and include the doc pages in +the install. + +**Traditional make**\ : + + +.. parsed-literal:: + + cd lammps/doc + make html # html doc pages + make pdf # single Manual.pdf file + +This will create a lammps/doc/html dir with the HTML doc pages so that +you can browse them locally on your system. Type "make" from the +lammps/doc dir to see other options. + +.. note:: + + You can also download a tarball of the documentation for the + current LAMMPS version (HTML and PDF files), from the website + `download page `_. + + +---------- + + +.. _tools: + +Build LAMMPS tools +------------------------------ + +Some tools described in :doc:`Auxiliary tools ` can be built directly +using CMake or Make. + +**CMake variable**\ : + + +.. parsed-literal:: + + -D BUILD_TOOLS=value # yes or no (default) + +The generated binaries will also become part of the LAMMPS installation (see below) + +**Traditional make**\ : + + +.. parsed-literal:: + + cd lammps/tools + make all # build all binaries of tools + make binary2txt # build only binary2txt tool + make chain # build only chain tool + make micelle2d # build only micelle2d tool + make thermo_extract # build only thermo_extract tool + + +---------- + + +.. _install: + +Install LAMMPS after a build +------------------------------------------ + +After building LAMMPS, you may wish to copy the LAMMPS executable of +library, along with other LAMMPS files (library header, doc files) to +a globally visible place on your system, for others to access. Note +that you may need super-user privileges (e.g. sudo) if the directory +you want to copy files to is protected. + +**CMake variable**\ : + + +.. parsed-literal:: + + cmake -D CMAKE_INSTALL_PREFIX=path [options ...] ../cmake + make # perform make after CMake command + make install # perform the installation into prefix + +**Traditional make**\ : + +There is no "install" option in the src/Makefile for LAMMPS. If you +wish to do this you will need to first build LAMMPS, then manually +copy the desired LAMMPS files to the appropriate system directories. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Build_cmake.rst b/doc/rst/Build_cmake.rst new file mode 100644 index 0000000000..78459bb990 --- /dev/null +++ b/doc/rst/Build_cmake.rst @@ -0,0 +1,245 @@ +Build LAMMPS with CMake +======================= + +This page is a short summary of how to use CMake to build LAMMPS. +Details on CMake variables that enable specific LAMMPS build options +are given on the pages linked to from the :doc:`Build ` doc page. + +Richard Berger (Temple U) has also written a `more comprehensive guide `_ +for how to use CMake to build LAMMPS. If you are new to CMake it is a +good place to start. + + +---------- + + +Building LAMMPS with CMake is a two-step process. First you use CMake +to create a build environment in a new directory. On Linux systems, +this will be based on makefiles for use with make. Then you use the +make command to build LAMMPS, which uses the created +Makefile(s). Example: + + +.. parsed-literal:: + + cd lammps # change to the LAMMPS distribution directory + mkdir build; cd build # create a new directory (folder) for build + cmake [options ...] ../cmake # configuration with (command-line) cmake + make # compilation + +The cmake command will detect available features, enable selected +packages and options, and will generate the build environment. By default +this build environment will be created for "Unix Makefiles" on most +platforms and particularly on Linux. However, alternate build tools +(e.g. Ninja) and support files for Integrated Development Environments +(IDE) like Eclipse, CodeBlocks, or Kate can be generated, too. This is +selected via the "-G" command line flag. For the rest of the documentation +we will assume that the build environment is generated for makefiles +and thus the make command will be used to compile and link LAMMPS as +indicated above, producing (by default) an executable called "lmp" and +a library called "liblammps.a" in the "build" folder. When generating +a build environment for the "Ninja" build tool, the build command would +be "ninja" instead of "make". + +If your machine has multiple CPU cores (most do these days), using a +command like "make -jN" (with N being the number of available local +CPU cores) can be much faster. If you plan to do development on +LAMMPS or need to re-compile LAMMPS repeatedly, installation of the +ccache (= Compiler Cache) software may speed up repeated compilation +even more. + +After compilation, you may optionally install the LAMMPS executable into +your system with: + + +.. parsed-literal:: + + make install # optional, copy LAMMPS executable & library elsewhere + +This will install the lammps executable and library (if requested), some +tools (if configured) and additional files like library API headers, +manpages, potential and force field files. The location of the installation +tree is set by the CMake variable "CMAKE\_INSTALL\_PREFIX" which defaults +to ${HOME}/.local + + +---------- + + +There are 3 variants of CMake: a command-line version (cmake), a text mode +UI version (ccmake), and a graphical GUI version (cmake-GUI). You can use +any of them interchangeably to configure and create the LAMMPS build +environment. On Linux all the versions produce a Makefile as their +output. See more details on each below. + +You can specify a variety of options with any of the 3 versions, which +affect how the build is performed and what is included in the LAMMPS +executable. Links to pages explaining all the options are listed on +the :doc:`Build ` doc page. + +You must perform the CMake build system generation and compilation in +a new directory you create. It can be anywhere on your local machine. +In these Build pages we assume that you are building in a directory +called "lammps/build". You can perform separate builds independently +with different options, so long as you perform each of them in a +separate directory you create. All the auxiliary files created by one +build process (executable, object files, log files, etc) are stored in +this directory or sub-directories within it that CMake creates. + +.. note:: + + To perform a CMake build, no packages can be installed or a + build been previously attempted in the LAMMPS src directory by using + "make" commands to :doc:`perform a conventional LAMMPS build `. CMake detects if this is the case and + generates an error, telling you to type "make no-all purge" in the src + directory to un-install all packages. The purge removes all the \*.h + files auto-generated by make. + +You must have CMake version 2.8 or later on your system to build +LAMMPS. A handful of LAMMPS packages (KOKKOS, LATTE, MSCG) require a +later version. CMake will print a message telling you if a later +version is required. Installation instructions for CMake are below. + +After the initial build, if you edit LAMMPS source files, or add your +own new files to the source directory, you can just re-type make from +your build directory and it will re-compile only the files that have +changed. If you want to change CMake options you can run cmake (or +ccmake or cmake-gui) again from the same build directory and alter +various options; see details below. Or you can remove the entire build +folder, recreate the directory and start over. + + +---------- + + +**Command-line version of CMake**\ : + + +.. parsed-literal:: + + cmake [options ...] /path/to/lammps/cmake # build from any dir + cmake [options ...] ../cmake # build from lammps/build + +The cmake command takes one required argument, which is the LAMMPS +cmake directory which contains the CMakeLists.txt file. + +The argument can be preceeded or followed by various CMake +command-line options. Several useful ones are: + + +.. parsed-literal:: + + -D CMAKE_INSTALL_PREFIX=path # where to install LAMMPS executable/lib if desired + -D CMAKE_BUILD_TYPE=type # type = RelWithDebInfo (default), Release, MinSizeRel, or Debug + -G output # style of output CMake generates + -DVARIABLE=value # setting for a LAMMPS feature to enable + -D VARIABLE=value # ditto, but cannot come after CMakeLists.txt dir + -C path/to/preset/file # load some CMake settings before configuring + +All the LAMMPS-specific -D variables that a LAMMPS build supports are +described on the pages linked to from the :doc:`Build ` doc page. +All of these variable names are upper-case and their values are +lower-case, e.g. -D LAMMPS\_SIZES=smallbig. For boolean values, any of +these forms can be used: yes/no, on/off, 1/0. + +On Unix/Linux machines, CMake generates a Makefile by default to +perform the LAMMPS build. Alternate forms of build info can be +generated via the -G switch, e.g. Visual Studio on a Windows machine, +Xcode on MacOS, or KDevelop on Linux. Type "cmake --help" to see the +"Generator" styles of output your system supports. + +.. note:: + + When CMake runs, it prints configuration info to the screen. + You should review this to verify all the features you requested were + enabled, including packages. You can also see what compilers and + compile options will be used for the build. Any errors in CMake + variable syntax will also be flagged, e.g. mis-typed variable names or + variable values. + +CMake creates a CMakeCache.txt file when it runs. This stores all the +settings, so that when running CMake again you can use the current +folder '.' instead of the path to the LAMMPS cmake folder as the +required argument to the CMake command. Either way the existing +settings will be inherited unless the CMakeCache.txt file is removed. + +If you later want to change a setting you can rerun cmake in the build +directory with different setting. Please note that some automatically +detected variables will not change their value when you rerun cmake. +In these cases it is usually better to first remove all the +files/directories in the build directory, or start with a fresh build +directory. + + +---------- + + +**Curses version (terminal-style menu) of CMake**\ : + + +.. parsed-literal:: + + ccmake ../cmake + +You initiate the configuration and build environment generation steps +separately. For the first you have to type **c**\ , for the second you +have to type **g**\ . You may need to type **c** multiple times, and may be +required to edit some of the entries of CMake configuration variables +in between. Please see the `ccmake manual `_ for +more information. + + +---------- + + +**GUI version of CMake**\ : + + +.. parsed-literal:: + + cmake-gui ../cmake + +You initiate the configuration and build environment generation steps +separately. For the first you have to click on the **Configure** button, +for the second you have to click on the **Generate** button. You may +need to click on **Configure** multiple times, and may be required to +edit some of the entries of CMake configuration variables in between. +Please see the `cmake-gui manual `_ +for more information. + + +---------- + + +**Installing CMake** + +Check if your machine already has CMake installed: + + +.. parsed-literal:: + + which cmake # do you have it? + which cmake3 # version 3 may have this name + cmake --version # what specific version you have + +On clusters or supercomputers which use environment modules to manage +software packages, do this: + + +.. parsed-literal:: + + module list # is a cmake module already loaded? + module avail # is a cmake module available? + module load cmake3 # load cmake module with appropriate name + +Most Linux distributions offer pre-compiled cmake packages through +their package management system. If you do not have CMake or a new +enough version, you can download the latest version at +`https://cmake.org/download/ `_. +Instructions on how to install it on various platforms can be found +`on this page `_. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Build_development.rst b/doc/rst/Build_development.rst new file mode 100644 index 0000000000..7286caf7b3 --- /dev/null +++ b/doc/rst/Build_development.rst @@ -0,0 +1,120 @@ +Development build options (CMake only) +====================================== + +The CMake build of LAMMPS has a few extra options which are useful during +development, testing or debugging. + + +---------- + + +.. _compilation: + +Verify compilation flags +------------------------------------------ + +Sometimes it is necessary to verify the complete sequence of compilation flags +generated by the CMake build. To enable a more verbose output during +compilation you can use the following option. + + +.. parsed-literal:: + + -D CMAKE_VERBOSE_MAKEFILE=value # value = no (default) or yes + +Another way of doing this without reconfiguration is calling make with variable VERBOSE set to 1: + + +.. parsed-literal:: + + make VERBOSE=1 + + +---------- + + +.. _sanitizer: + +Address, Undefined Behavior, and Thread Sanitizer Support +------------------------------------------------------------------------- + +Compilers such as GCC and Clang support generating binaries which use different +sanitizers to detect problems in code during run-time. They can detect `memory leaks `_, +code that runs into `undefined behavior `_ of the +language and `data races `_ in threaded code. + +The following settings allow you enable these features if your compiler supports +it. Please note that they come with a performance hit. However, they are +usually faster than using tools like Valgrind. + + +.. parsed-literal:: + + -D ENABLE_SANITIZE_ADDRESS=value # enable Address Sanitizer, value = no (default) or yes + -D ENABLE_SANITIZE_UNDEFINED=value # enable Undefined Behaviour Sanitizer, value = no (default) or yes + -D ENABLE_SANITIZE_THREAD=value # enable Thread Sanitizer, value = no (default) or yes + + +---------- + + +.. _testing: + +Code Coverage and Testing +--------------------------------------- + +We do extensive regression testing of the LAMMPS code base on a continuous +basis. Some of the logic to do this has been added to the CMake build so +developers can run the tests directly on their workstation. + +.. note:: + + this is incomplete and only represents a small subset of tests that we run + + +.. parsed-literal:: + + -D ENABLE_TESTING=value # enable simple run tests of LAMMPS, value = no (default) or yes + -D LAMMPS_TESTING_SOURCE_DIR=path # path to lammps-testing repository (option if in custom location) + -D LAMMPS_TESTING_GIT_TAG=value # version of lammps-testing repository that should be used, value = master (default) or custom git commit or tag + +If you enable testing in the CMake build it will create an additional target called "test". You can run them with: + + +.. parsed-literal:: + + make test + +The test cases used come from the lammps-testing repository. They are +derivatives of the examples folder with some modifications to make the run +faster. + +You can also collect code coverage metrics while running the tests by enabling +coverage support during building. + + +.. parsed-literal:: + + -D ENABLE_COVERAGE=value # enable coverage measurements, value = no (default) or yes + +This will also add the following targets to generate coverage reports after running the LAMMPS executable: + + +.. parsed-literal:: + + make test # run tests first! + make gen_coverage_html # generate coverage report in HTML format + make gen_coverage_xml # generate coverage report in XML format + +These reports require GCOVR to be installed. The easiest way to do this to install it via pip: + + +.. parsed-literal:: + + pip install git+https://github.com/gcovr/gcovr.git + + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Build_extras.rst b/doc/rst/Build_extras.rst new file mode 100644 index 0000000000..88b4bc2764 --- /dev/null +++ b/doc/rst/Build_extras.rst @@ -0,0 +1,1369 @@ +Packages with extra build options +================================= + +When building with some packages, additional steps may be required, +in addition to: + + +.. parsed-literal:: + + -D PKG_NAME=yes # CMake + make yes-name # make + +as described on the :doc:`Build\_package ` doc page. + +For a CMake build there may be additional optional or required +variables to set. For a build with make, a provided library under the +lammps/lib directory may need to be built first. Or an external +library may need to exist on your system or be downloaded and built. +You may need to tell LAMMPS where it is found on your system. + +This is the list of packages that may require additional steps. + ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`COMPRESS ` | :ref:`GPU ` | :ref:`KIM ` | :ref:`KOKKOS ` | :ref:`LATTE ` | :ref:`MESSAGE ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`MSCG ` | :ref:`OPT ` | :ref:`POEMS ` | :ref:`PYTHON ` | :ref:`VORONOI ` | :ref:`USER-ADIOS ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`USER-ATC ` | :ref:`USER-AWPMD ` | :ref:`USER-COLVARS ` | :ref:`USER-H5MD ` | :ref:`USER-INTEL ` | :ref:`USER-MOLFILE ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`USER-NETCDF ` | :ref:`USER-PLUMED ` | :ref:`USER-OMP ` | :ref:`USER-QMMM ` | :ref:`USER-QUIP ` | :ref:`USER-SCAFACOS ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`USER-SMD ` | :ref:`USER-VTK ` | | | | | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ + + +---------- + + +.. _compress: + +COMPRESS package +------------------------------- + +To build with this package you must have the zlib compression library +available on your system. + +**CMake build**\ : + +If CMake cannot find the library, you can set these variables: + + +.. parsed-literal:: + + -D ZLIB_INCLUDE_DIR=path # path to zlib.h header file + -D ZLIB_LIBRARIES=path # path to libz.a (.so) file + +**Traditional make**\ : + +If make cannot find the library, you can edit the +lib/compress/Makefile.lammps file to specify the paths and library +name. + + +---------- + + +.. _gpu: + +GPU package +--------------------- + +To build with this package, you must choose options for precision and +which GPU hardware to build for. + +**CMake build**\ : + + +.. parsed-literal:: + + -D GPU_API=value # value = opencl (default) or cuda + -D GPU_PREC=value # precision setting + # value = double or mixed (default) or single + -D OCL_TUNE=value # hardware choice for GPU_API=opencl + # generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA) + -D GPU_ARCH=value # primary GPU hardware choice for GPU_API=cuda + # value = sm_XX, see below + # default is sm_30 + -D CUDPP_OPT=value # optimization setting for GPU_API=cuda + # enables CUDA Performance Primitives Optimizations + # value = yes (default) or no + -D CUDA_MPS_SUPPORT=value # enables some tweaks required to run with active nvidia-cuda-mps daemon + # value = yes or no (default) + +GPU\_ARCH settings for different GPU hardware is as follows: + +* sm\_12 or sm\_13 for GT200 (supported by CUDA 3.2 until CUDA 6.5) +* sm\_20 or sm\_21 for Fermi (supported by CUDA 3.2 until CUDA 7.5) +* sm\_30 or sm\_35 or sm\_37 for Kepler (supported since CUDA 5) +* sm\_50 or sm\_52 for Maxwell (supported since CUDA 6) +* sm\_60 or sm\_61 for Pascal (supported since CUDA 8) +* sm\_70 for Volta (supported since CUDA 9) +* sm\_75 for Turing (supported since CUDA 10) + +A more detailed list can be found, for example, +at `Wikipedia's CUDA article `_ + +CMake can detect which version of the CUDA toolkit is used and thus can +include support for **all** major GPU architectures supported by this toolkit. +Thus the GPU\_ARCH setting is merely an optimization, to have code for +the preferred GPU architecture directly included rather than having to wait +for the JIT compiler of the CUDA driver to translate it. + +**Traditional make**\ : + +Before building LAMMPS, you must build the GPU library in lib/gpu. +You can do this manually if you prefer; follow the instructions in +lib/gpu/README. Note that the GPU library uses MPI calls, so you must +use the same MPI library (or the STUBS library) settings as the main +LAMMPS code. This also applies to the -DLAMMPS\_BIGBIG, +-DLAMMPS\_SMALLBIG, or -DLAMMPS\_SMALLSMALL settings in whichever +Makefile you use. + +You can also build the library in one step from the lammps/src dir, +using a command like these, which simply invoke the lib/gpu/Install.py +script with the specified args: + + +.. parsed-literal:: + + make lib-gpu # print help message + make lib-gpu args="-b" # build GPU library with default Makefile.linux + make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision + make lib-gpu args="-m mpi -a sm_60 -p mixed -b" # build GPU library with mixed precision and P100 using other settings in Makefile.mpi + +Note that this procedure starts with a Makefile.machine in lib/gpu, as +specified by the "-m" switch. For your convenience, machine makefiles +for "mpi" and "serial" are provided, which have the same settings as +the corresponding machine makefiles in the main LAMMPS source +folder. In addition you can alter 4 important settings in the +Makefile.machine you start from via the corresponding -c, -a, -p, -e +switches (as in the examples above), and also save a copy of the new +Makefile if desired: + +* CUDA\_HOME = where NVIDIA CUDA software is installed on your system +* CUDA\_ARCH = sm\_XX, what GPU hardware you have, same as CMake GPU\_ARCH above +* CUDA\_PRECISION = precision (double, mixed, single) +* EXTRAMAKE = which Makefile.lammps.\* file to copy to Makefile.lammps + +The file Makefile.linux\_multi is set up to include support for multiple +GPU architectures as supported by the CUDA toolkit in use. This is done +through using the "--gencode " flag, which can be used multiple times and +thus support all GPU architectures supported by your CUDA compiler. + +If the library build is successful, 3 files should be created: +lib/gpu/libgpu.a, lib/gpu/nvc\_get\_devices, and +lib/gpu/Makefile.lammps. The latter has settings that enable LAMMPS +to link with CUDA libraries. If the settings in Makefile.lammps for +your machine are not correct, the LAMMPS build will fail, and +lib/gpu/Makefile.lammps may need to be edited. + +.. note:: + + If you re-build the GPU library in lib/gpu, you should always + un-install the GPU package in lammps/src, then re-install it and + re-build LAMMPS. This is because the compilation of files in the GPU + package uses the library settings from the lib/gpu/Makefile.machine + used to build the GPU library. + + +---------- + + +.. _kim: + +KIM package +--------------------- + +To build with this package, the KIM library with API v2 must be downloaded +and built on your system. It must include the KIM models that you want to +use with LAMMPS. If you want to use the :doc:`kim\_query ` +command, you also need to have libcurl installed with the matching +development headers and the curl-config tool. + +See `Obtaining KIM Models `_ to +learn how to install a pre-build binary of the OpenKIM Repository of Models. +See the list of all KIM models here: https://openkim.org/browse/models + +(Also note that when downloading and installing from source +the KIM API library with all its models, may take a long time (tens of +minutes to hours) to build. Of course you only need to do that once.) + +**CMake build**\ : + + +.. parsed-literal:: + + -D DOWNLOAD_KIM=value # download OpenKIM API v2 for build, value = no (default) or yes + +If DOWNLOAD\_KIM is set, the KIM library will be downloaded and built +inside the CMake build directory. If the KIM library is already on +your system (in a location CMake cannot find it), set the PKG\_CONFIG\_PATH +environment variable so that libkim-api can be found. + +**Traditional make**\ : + +You can download and build the KIM library manually if you prefer; +follow the instructions in lib/kim/README. You can also do it in one +step from the lammps/src dir, using a command like these, which simply +invoke the lib/kim/Install.py script with the specified args. + + +.. parsed-literal:: + + make lib-kim # print help message + make lib-kim args="-b " # (re-)install KIM API lib with only example models + make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model + make lib-kim args="-b -a everything" # install KIM API lib with all models + make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver + make lib-kim args="-p /usr/local" # use an existing KIM API installation at the provided location + make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver + + +---------- + + +.. _kokkos: + +KOKKOS package +--------------------------- + +To build with this package, you must choose which hardware you want to +build for, either CPUs (multi-threading via OpenMP) or KNLs (OpenMP) +or GPUs (NVIDIA Cuda). + +For a CMake or make build, these are the possible choices for the +KOKKOS\_ARCH settings described below. Note that for CMake, these are +really Kokkos variables, not LAMMPS variables. Hence you must use +case-sensitive values, e.g. BDW, not bdw. + +* ARMv80 = ARMv8.0 Compatible CPU +* ARMv81 = ARMv8.1 Compatible CPU +* ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU +* BGQ = IBM Blue Gene/Q CPUs +* Power8 = IBM POWER8 CPUs +* Power9 = IBM POWER9 CPUs +* SNB = Intel Sandy/Ivy Bridge CPUs +* HSW = Intel Haswell CPUs +* BDW = Intel Broadwell Xeon E-class CPUs +* SKX = Intel Sky Lake Xeon E-class HPC CPUs (AVX512) +* KNC = Intel Knights Corner Xeon Phi +* KNL = Intel Knights Landing Xeon Phi +* Kepler30 = NVIDIA Kepler generation CC 3.0 +* Kepler32 = NVIDIA Kepler generation CC 3.2 +* Kepler35 = NVIDIA Kepler generation CC 3.5 +* Kepler37 = NVIDIA Kepler generation CC 3.7 +* Maxwell50 = NVIDIA Maxwell generation CC 5.0 +* Maxwell52 = NVIDIA Maxwell generation CC 5.2 +* Maxwell53 = NVIDIA Maxwell generation CC 5.3 +* Pascal60 = NVIDIA Pascal generation CC 6.0 +* Pascal61 = NVIDIA Pascal generation CC 6.1 +* Volta70 = NVIDIA Volta generation CC 7.0 +* Volta72 = NVIDIA Volta generation CC 7.2 +* Turing75 = NVIDIA Turing generation CC 7.5 + +**CMake build**\ : + +For multicore CPUs using OpenMP, set these 2 variables. + + +.. parsed-literal:: + + -D KOKKOS_ARCH=archCPU # archCPU = CPU from list above + -D KOKKOS_ENABLE_OPENMP=yes + +For Intel KNLs using OpenMP, set these 2 variables: + + +.. parsed-literal:: + + -D KOKKOS_ARCH=KNL + -D KOKKOS_ENABLE_OPENMP=yes + +For NVIDIA GPUs using CUDA, set these 4 variables: + + +.. parsed-literal:: + + -D KOKKOS_ARCH="archCPU;archGPU" # archCPU = CPU from list above that is hosting the GPU + # archGPU = GPU from list above + -D KOKKOS_ENABLE_CUDA=yes + -D KOKKOS_ENABLE_OPENMP=yes + -D CMAKE_CXX_COMPILER=wrapper # wrapper = full path to Cuda nvcc wrapper + +The wrapper value is the Cuda nvcc compiler wrapper provided in the +Kokkos library: lib/kokkos/bin/nvcc\_wrapper. The setting should +include the full path name to the wrapper, e.g. + + +.. parsed-literal:: + + -D CMAKE_CXX_COMPILER=/home/username/lammps/lib/kokkos/bin/nvcc_wrapper + +**Traditional make**\ : + +Choose which hardware to support in Makefile.machine via +KOKKOS\_DEVICES and KOKKOS\_ARCH settings. See the +src/MAKE/OPTIONS/Makefile.kokkos\* files for examples. + +For multicore CPUs using OpenMP: + + +.. parsed-literal:: + + KOKKOS_DEVICES = OpenMP + KOKKOS_ARCH = archCPU # archCPU = CPU from list above + +For Intel KNLs using OpenMP: + + +.. parsed-literal:: + + KOKKOS_DEVICES = OpenMP + KOKKOS_ARCH = KNL + +For NVIDIA GPUs using CUDA: + + +.. parsed-literal:: + + KOKKOS_DEVICES = Cuda + KOKKOS_ARCH = archCPU,archGPU # archCPU = CPU from list above that is hosting the GPU + # archGPU = GPU from list above + +For GPUs, you also need these 2 lines in your Makefile.machine before +the CC line is defined, in this case for use with OpenMPI mpicxx. The +2 lines define a nvcc wrapper compiler, which will use nvcc for +compiling CUDA files and use a C++ compiler for non-Kokkos, non-CUDA +files. + + +.. parsed-literal:: + + KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd) + export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper + CC = mpicxx + + +---------- + + +.. _latte: + +LATTE package +------------------------- + +To build with this package, you must download and build the LATTE +library. + +**CMake build**\ : + + +.. parsed-literal:: + + -D DOWNLOAD_LATTE=value # download LATTE for build, value = no (default) or yes + -D LATTE_LIBRARY=path # LATTE library file (only needed if a custom location) + +If DOWNLOAD\_LATTE is set, the LATTE library will be downloaded and +built inside the CMake build directory. If the LATTE library is +already on your system (in a location CMake cannot find it), +LATTE\_LIBRARY is the filename (plus path) of the LATTE library file, +not the directory the library file is in. + +**Traditional make**\ : + +You can download and build the LATTE library manually if you prefer; +follow the instructions in lib/latte/README. You can also do it in +one step from the lammps/src dir, using a command like these, which +simply invokes the lib/latte/Install.py script with the specified +args: + + +.. parsed-literal:: + + make lib-latte # print help message + make lib-latte args="-b" # download and build in lib/latte/LATTE-master + make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte + make lib-latte args="-b -m gfortran" # download and build in lib/latte and + # copy Makefile.lammps.gfortran to Makefile.lammps + +Note that 3 symbolic (soft) links, "includelink" and "liblink" and +"filelink.o", are created in lib/latte to point into the LATTE home +dir. When LAMMPS itself is built it will use these links. You should +also check that the Makefile.lammps file you create is appropriate for +the compiler you use on your system to build LATTE. + + +---------- + + +.. _message: + +MESSAGE package +----------------------------- + +This package can optionally include support for messaging via sockets, +using the open-source `ZeroMQ library `_, which must +be installed on your system. + +**CMake build**\ : + + +.. parsed-literal:: + + -D MESSAGE_ZMQ=value # build with ZeroMQ support, value = no (default) or yes + -D ZMQ_LIBRARY=path # ZMQ library file (only needed if a custom location) + -D ZMQ_INCLUDE_DIR=path # ZMQ include directory (only needed if a custom location) + +**Traditional make**\ : + +Before building LAMMPS, you must build the CSlib library in +lib/message. You can build the CSlib library manually if you prefer; +follow the instructions in lib/message/README. You can also do it in +one step from the lammps/src dir, using a command like these, which +simply invoke the lib/message/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-message # print help message + make lib-message args="-m -z" # build with MPI and socket (ZMQ) support + make lib-message args="-s" # build as serial lib with no ZMQ support + +The build should produce two files: lib/message/cslib/src/libmessage.a +and lib/message/Makefile.lammps. The latter is copied from an +existing Makefile.lammps.\* and has settings to link with the ZeroMQ +library if requested in the build. + + +---------- + + +.. _mscg: + +MSCG package +----------------------- + +To build with this package, you must download and build the MS-CG +library. Building the MS-CG library and using it from LAMMPS requires +a C++11 compatible compiler and that the GSL (GNU Scientific Library) +headers and libraries are installed on your machine. See the +lib/mscg/README and MSCG/Install files for more details. + +**CMake build**\ : + + +.. parsed-literal:: + + -D DOWNLOAD_MSCG=value # download MSCG for build, value = no (default) or yes + -D MSCG_LIBRARY=path # MSCG library file (only needed if a custom location) + -D MSCG_INCLUDE_DIR=path # MSCG include directory (only needed if a custom location) + +If DOWNLOAD\_MSCG is set, the MSCG library will be downloaded and built +inside the CMake build directory. If the MSCG library is already on +your system (in a location CMake cannot find it), MSCG\_LIBRARY is the +filename (plus path) of the MSCG library file, not the directory the +library file is in. MSCG\_INCLUDE\_DIR is the directory the MSCG +include file is in. + +**Traditional make**\ : + +You can download and build the MS-CG library manually if you prefer; +follow the instructions in lib/mscg/README. You can also do it in one +step from the lammps/src dir, using a command like these, which simply +invoke the lib/mscg/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-mscg # print help message + make lib-mscg args="-b -m serial" # download and build in lib/mscg/MSCG-release-master + # with the settings compatible with "make serial" + make lib-mscg args="-b -m mpi" # download and build in lib/mscg/MSCG-release-master + # with the settings compatible with "make mpi" + make lib-mscg args="-p /usr/local/mscg-release" # use the existing MS-CG installation in /usr/local/mscg-release + +Note that 2 symbolic (soft) links, "includelink" and "liblink", will +be created in lib/mscg to point to the MS-CG src/installation dir. +When LAMMPS is built in src it will use these links. You should not +need to edit the lib/mscg/Makefile.lammps file. + + +---------- + + +.. _opt: + +OPT package +--------------------- + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_OPT=yes". + +**Traditional make**\ : + +The compile flag "-restrict" must be used to build LAMMPS with the OPT +package when using Intel compilers. It should be added to the CCFLAGS +line of your Makefile.machine. See src/MAKE/OPTIONS/Makefile.opt for +an example. + + +---------- + + +.. _poems: + +POEMS package +------------------------- + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_OPT=yes". + +**Traditional make**\ : + +Before building LAMMPS, you must build the POEMS library in lib/poems. +You can do this manually if you prefer; follow the instructions in +lib/poems/README. You can also do it in one step from the lammps/src +dir, using a command like these, which simply invoke the +lib/poems/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-poems # print help message + make lib-poems args="-m serial" # build with GNU g++ compiler (settings as with "make serial") + make lib-poems args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") + make lib-poems args="-m icc" # build with Intel icc compiler + +The build should produce two files: lib/poems/libpoems.a and +lib/poems/Makefile.lammps. The latter is copied from an existing +Makefile.lammps.\* and has settings needed to build LAMMPS with the +POEMS library (though typically the settings are just blank). If +necessary, you can edit/create a new lib/poems/Makefile.machine file +for your system, which should define an EXTRAMAKE variable to specify +a corresponding Makefile.lammps.machine file. + + +---------- + + +.. _python: + +PYTHON package +--------------------------- + +Building with the PYTHON package requires you have a Python shared +library available on your system, which needs to be a Python 2 +version, 2.6 or later. Python 3 is not yet supported. See +lib/python/README for more details. + +**CMake build**\ : + + +.. parsed-literal:: + + -D PYTHON_EXECUTABLE=path # path to Python executable to use + +Without this setting, CMake will guess the default Python on your +system. To use a different Python version, you can either create a +virtualenv, activate it and then run cmake. Or you can set the +PYTHON\_EXECUTABLE variable to specify which Python interpreter should +be used. Note note that you will also need to have the development +headers installed for this version, e.g. python2-devel. + +**Traditional make**\ : + +The build uses the lib/python/Makefile.lammps file in the compile/link +process to find Python. You should only need to create a new +Makefile.lammps.\* file (and copy it to Makefile.lammps) if the LAMMPS +build fails. + + +---------- + + +.. _voronoi: + +VORONOI package +----------------------------- + +To build with this package, you must download and build the `Voro++ library `_. + +.. _voro-home: http://math.lbl.gov/voro++ + + + +**CMake build**\ : + + +.. parsed-literal:: + + -D DOWNLOAD_VORO=value # download Voro++ for build, value = no (default) or yes + -D VORO_LIBRARY=path # Voro++ library file (only needed if at custom location) + -D VORO_INCLUDE_DIR=path # Voro++ include directory (only needed if at custom location) + +If DOWNLOAD\_VORO is set, the Voro++ library will be downloaded and +built inside the CMake build directory. If the Voro++ library is +already on your system (in a location CMake cannot find it), +VORO\_LIBRARY is the filename (plus path) of the Voro++ library file, +not the directory the library file is in. VORO\_INCLUDE\_DIR is the +directory the Voro++ include file is in. + +**Traditional make**\ : + +You can download and build the Voro++ library manually if you prefer; +follow the instructions in lib/voronoi/README. You can also do it in +one step from the lammps/src dir, using a command like these, which +simply invoke the lib/voronoi/Install.py script with the specified +args: + + +.. parsed-literal:: + + make lib-voronoi # print help message + make lib-voronoi args="-b" # download and build the default version in lib/voronoi/voro++- + make lib-voronoi args="-p $HOME/voro++" # use existing Voro++ installation in $HOME/voro++ + make lib-voronoi args="-b -v voro++0.4.6" # download and build the 0.4.6 version in lib/voronoi/voro++-0.4.6 + +Note that 2 symbolic (soft) links, "includelink" and "liblink", are +created in lib/voronoi to point to the Voro++ src dir. When LAMMPS +builds in src it will use these links. You should not need to edit +the lib/voronoi/Makefile.lammps file. + + +---------- + + +.. _user-adios: + +USER-ADIOS package +----------------------------------- + +The USER-ADIOS package requires the `ADIOS I/O library `_, +version 2.3.1 or newer. Make sure that you have ADIOS built either with or +without MPI to match if you build LAMMPS with or without MPI. +ADIOS compilation settings for LAMMPS are automatically detected, if the PATH +and LD\_LIBRARY\_PATH environment variables have been updated for the local ADIOS +installation and the instructions below are followed for the respective build systems. + +**CMake build**\ : + + +.. parsed-literal:: + + -D ADIOS2_DIR=path # path is where ADIOS 2.x is installed + -D PKG_USER-ADIOS=yes + +**Traditional make**\ : + +Turn on the USER-ADIOS package before building LAMMPS. If the ADIOS 2.x software is installed in PATH, there is nothing else to do: + + +.. parsed-literal:: + + make yes-user-adios + +otherwise, set ADIOS2\_DIR environment variable when turning on the package: + + +.. parsed-literal:: + + ADIOS2_DIR=path make yes-user-adios # path is where ADIOS 2.x is installed + + +---------- + + +.. _user-atc: + +USER-ATC package +------------------------------- + +The USER-ATC package requires the MANYBODY package also be installed. + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_USER-ATC=yes" +and "-D PKG\_MANYBODY=yes". + +**Traditional make**\ : + +Before building LAMMPS, you must build the ATC library in lib/atc. +You can do this manually if you prefer; follow the instructions in +lib/atc/README. You can also do it in one step from the lammps/src +dir, using a command like these, which simply invoke the +lib/atc/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-atc # print help message + make lib-atc args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + make lib-atc args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + make lib-atc args="-m icc" # build with Intel icc compiler + +The build should produce two files: lib/atc/libatc.a and +lib/atc/Makefile.lammps. The latter is copied from an existing +Makefile.lammps.\* and has settings needed to build LAMMPS with the ATC +library. If necessary, you can edit/create a new +lib/atc/Makefile.machine file for your system, which should define an +EXTRAMAKE variable to specify a corresponding Makefile.lammps.machine +file. + +Note that the Makefile.lammps file has settings for the BLAS and +LAPACK linear algebra libraries. As explained in lib/atc/README these +can either exist on your system, or you can use the files provided in +lib/linalg. In the latter case you also need to build the library in +lib/linalg with a command like these: + + +.. parsed-literal:: + + make lib-linalg # print help message + make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") + make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") + make lib-linalg args="-m gfortran" # build with GNU Fortran compiler + + +---------- + + +.. _user-awpmd: + +USER-AWPMD package +----------------------------------- + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_USER-AQPMD=yes". + +**Traditional make**\ : + +Before building LAMMPS, you must build the AWPMD library in lib/awpmd. +You can do this manually if you prefer; follow the instructions in +lib/awpmd/README. You can also do it in one step from the lammps/src +dir, using a command like these, which simply invoke the +lib/awpmd/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-awpmd # print help message + make lib-awpmd args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + make lib-awpmd args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + make lib-awpmd args="-m icc" # build with Intel icc compiler + +The build should produce two files: lib/awpmd/libawpmd.a and +lib/awpmd/Makefile.lammps. The latter is copied from an existing +Makefile.lammps.\* and has settings needed to build LAMMPS with the +AWPMD library. If necessary, you can edit/create a new +lib/awpmd/Makefile.machine file for your system, which should define +an EXTRAMAKE variable to specify a corresponding +Makefile.lammps.machine file. + +Note that the Makefile.lammps file has settings for the BLAS and +LAPACK linear algebra libraries. As explained in lib/awpmd/README +these can either exist on your system, or you can use the files +provided in lib/linalg. In the latter case you also need to build the +library in lib/linalg with a command like these: + + +.. parsed-literal:: + + make lib-linalg # print help message + make lib-linalg args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") + make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") + make lib-linalg args="-m gfortran" # build with GNU Fortran compiler + + +---------- + + +.. _user-colvars: + +USER-COLVARS package +--------------------------------------- + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_USER-COLVARS=yes". + +**Traditional make**\ : + +Before building LAMMPS, you must build the COLVARS library in +lib/colvars. You can do this manually if you prefer; follow the +instructions in lib/colvars/README. You can also do it in one step +from the lammps/src dir, using a command like these, which simply +invoke the lib/colvars/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-colvars # print help message + make lib-colvars args="-m serial" # build with GNU g++ compiler (settings as with "make serial") + make lib-colvars args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + make lib-colvars args="-m g++-debug" # build with GNU g++ compiler and colvars debugging enabled + +The build should produce two files: lib/colvars/libcolvars.a and +lib/colvars/Makefile.lammps. The latter is copied from an existing +Makefile.lammps.\* and has settings needed to build LAMMPS with the +COLVARS library (though typically the settings are just blank). If +necessary, you can edit/create a new lib/colvars/Makefile.machine file +for your system, which should define an EXTRAMAKE variable to specify +a corresponding Makefile.lammps.machine file. + + +---------- + + +.. _user-plumed: + +USER-PLUMED package +------------------------------------- + +.. _plumedinstall: http://plumed.github.io/doc-master/user-doc/html/\_installation.html + +Before building LAMMPS with this package, you must first build PLUMED. +PLUMED can be built as part of the LAMMPS build or installed separately +from LAMMPS using the generic `plumed installation instructions `_. + + +PLUMED can be linked into MD codes in three different modes: static, +shared, and runtime. With the "static" mode, all the code that PLUMED +requires is linked statically into LAMMPS. LAMMPS is then fully +independent from the PLUMED installation, but you have to rebuild/relink +it in order to update the PLUMED code inside it. With the "shared" +linkage mode, LAMMPS is linked to a shared library that contains the +PLUMED code. This library should preferably be installed in a globally +accessible location. When PLUMED is linked in this way the same library +can be used by multiple MD packages. Furthermore, the PLUMED library +LAMMPS uses can be updated without the need for a recompile of LAMMPS +for as long as the shared PLUMED library is ABI-compatible. + +The third linkage mode is "runtime" which allows the user to specify +which PLUMED kernel should be used at runtime by using the PLUMED\_KERNEL +environment variable. This variable should point to the location of the +libplumedKernel.so dynamical shared object, which is then loaded at +runtime. This mode of linking is particularly convenient for doing +PLUMED development and comparing multiple PLUMED versions as these sorts +of comparisons can be done without recompiling the hosting MD code. All +three linkage modes are supported by LAMMPS on selected operating +systems (e.g. Linux) and using either CMake or traditional make +build. The "static" mode should be the most portable, while the +"runtime" mode support in LAMMPS makes the most assumptions about +operating system and compiler environment. If one mode does not work, +try a different one, switch to a different build system, consider a +global PLUMED installation or consider downloading PLUMED during the +LAMMPS build. + +**CMake build**\ : + +When the "-D PKG\_USER-PLUMED" flag is included in the cmake command you +must ensure that GSL is installed in locations that are specified in +your environment. There are then two additional commands that control +the manner in which PLUMED is obtained and linked into LAMMPS. + + +.. parsed-literal:: + + -D DOWNLOAD_PLUMED=value # download PLUMED for build, value = no (default) or yes + -D PLUMED_MODE=value # Linkage mode for PLUMED, value = static (default), shared, or runtime + +If DOWNLOAD\_PLUMED is set to "yes", the PLUMED library will be +downloaded (the version of PLUMED that will be downloaded is hard-coded +to a vetted version of PLUMED, usually a recent stable release version) +and built inside the CMake build directory. If DOWNLOAD\_PLUMED is set +to "no" (the default), CMake will try to detect and link to an installed +version of PLUMED. For this to work, the PLUMED library has to be +installed into a location where the pkg-config tool can find it or the +PKG\_CONFIG\_PATH environment variable has to be set up accordingly. +PLUMED should be installed in such a location if you compile it using +the default make; make install commands. + +The PLUMED\_MODE setting determines the linkage mode for the PLUMED +library. The allowed values for this flag are "static" (default), +"shared", or "runtime". For a discussion of PLUMED linkage modes, +please see above. When DOWNLOAD\_PLUMED is enabled the static linkage +mode is recommended. + +**Traditional make**\ : + +PLUMED needs to be installed before the USER-PLUMED package is installed +so that LAMMPS can find the right settings when compiling and linking +the LAMMPS executable. You can either download and build PLUMED inside +the LAMMPS plumed library folder or use a previously installed PLUMED +library and point LAMMPS to its location. You also have to choose the +linkage mode: "static" (default), "shared" or "runtime". For a +discussion of PLUMED linkage modes, please see above. + +Download/compilation/configuration of the plumed library can be done +from the src folder through the following make args: + + +.. parsed-literal:: + + make lib-plumed # print help message + make lib-plumed args="-b" # download and build PLUMED in lib/plumed/plumed2 + make lib-plumed args="-p $HOME/.local" # use existing PLUMED installation in $HOME/.local + make lib-plumed args="-p /usr/local -m shared" # use existing PLUMED installation in + # /usr/local and use shared linkage mode + +Note that 2 symbolic (soft) links, "includelink" and "liblink" are +created in lib/plumed that point to the location of the PLUMED build to +use. A new file lib/plumed/Makefile.lammps is also created with settings +suitable for LAMMPS to compile and link PLUMED using the desired linkage +mode. After this step is completed, you can install the USER-PLUMED +package and compile LAMMPS in the usual manner: + + +.. parsed-literal:: + + make yes-user-plumed + make machine + +Once this compilation completes you should be able to run LAMMPS in the +usual way. For shared linkage mode, libplumed.so must be found by the +LAMMPS executable, which on many operating systems means, you have to +set the LD\_LIBRARY\_PATH environment variable accordingly. + +Support for the different linkage modes in LAMMPS varies for different +operating systems, using the static linkage is expected to be the most +portable, and thus set to be the default. + +If you want to change the linkage mode, you have to re-run "make +lib-plumed" with the desired settings **and** do a re-install if the +USER-PLUMED package with "make yes-user-plumed" to update the required +makefile settings with the changes in the lib/plumed folder. + + +---------- + + +.. _user-h5md: + +USER-H5MD package +--------------------------------- + +To build with this package you must have the HDF5 software package +installed on your system, which should include the h5cc compiler and +the HDF5 library. + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_USER-H5MD=yes". + +This should auto-detect the H5MD library on your system. Several +advanced CMake H5MD options exist if you need to specify where it is +installed. Use the ccmake (terminal window) or cmake-gui (graphical) +tools to see these options and set them interactively from their user +interfaces. + +**Traditional make**\ : + +Before building LAMMPS, you must build the CH5MD library in lib/h5md. +You can do this manually if you prefer; follow the instructions in +lib/h5md/README. You can also do it in one step from the lammps/src +dir, using a command like these, which simply invoke the +lib/h5md/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-h5md # print help message + make lib-hm5d args="-m h5cc" # build with h5cc compiler + +The build should produce two files: lib/h5md/libch5md.a and +lib/h5md/Makefile.lammps. The latter is copied from an existing +Makefile.lammps.\* and has settings needed to build LAMMPS with the +system HDF5 library. If necessary, you can edit/create a new +lib/h5md/Makefile.machine file for your system, which should define an +EXTRAMAKE variable to specify a corresponding Makefile.lammps.machine +file. + + +---------- + + +.. _user-intel: + +USER-INTEL package +----------------------------------- + +To build with this package, you must choose which hardware you want to +build for, either x86 CPUs or Intel KNLs in offload mode. You should +also typically :ref:`install the USER-OMP package `, as it can be +used in tandem with the USER-INTEL package to good effect, as explained +on the :doc:`Speed intel ` doc page. + +**CMake build**\ : + + +.. parsed-literal:: + + -D INTEL_ARCH=value # value = cpu (default) or knl + -D INTEL_LRT_MODE=value # value = threads, none, or c++11 + +In Long-range thread mode (LRT) a modified verlet style is used, that +operates the Kspace calculation in a separate thread concurrently to +other calculations. This has to be enabled in the :doc:`package intel ` +command at runtime. With the setting "threads" it used the pthreads +library, while c++11 will use the built-in thread support of C++11 +compilers. The option "none" skips compilation of this feature. The +default is to use "threads" if pthreads is available and otherwise "none". + +Best performance is achieved with Intel hardware, Intel compilers, as well as +the Intel TBB and MKL libraries. However, the code also compiles, links, and +runs with other compilers and without TBB and MKL. + +**Traditional make**\ : + +Choose which hardware to compile for in Makefile.machine via the +following settings. See src/MAKE/OPTIONS/Makefile.intel\_cpu\* and +Makefile.knl files for examples. and src/USER-INTEL/README for +additional information. + +For CPUs: + + +.. parsed-literal:: + + OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high + CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) + LINKFLAGS = -g -qopenmp $(OPTFLAGS) + LIB = -ltbbmalloc + +For KNLs: + + +.. parsed-literal:: + + OPTFLAGS = -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits + CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) + LINKFLAGS = -g -qopenmp $(OPTFLAGS) + LIB = -ltbbmalloc + + +---------- + + +.. _user-molfile: + +USER-MOLFILE package +--------------------------------------- + +**CMake build**\ : + + +.. parsed-literal:: + + -D MOLFILE_INCLUDE_DIRS=path # (optional) path where VMD molfile plugin headers are installed + -D PKG_USER-MOLFILE=yes + +Using "-D PKG\_USER-MOLFILE=yes" enables the package, and setting +"-D MOLFILE\_INCLUDE DIRS" allows to provide a custom location for +the molfile plugin header files. These should match the ABI of the +plugin files used, and thus one typically sets them to include +folder of the local VMD installation in use. LAMMPS ships with a +couple of default header files that correspond to a popular VMD +version, usually the latest release. + +**Traditional make**\ : + +The lib/molfile/Makefile.lammps file has a setting for a dynamic +loading library libdl.a that is typically present on all systems. It +is required for LAMMPS to link with this package. If the setting is +not valid for your system, you will need to edit the Makefile.lammps +file. See lib/molfile/README and lib/molfile/Makefile.lammps for +details. It is also possible to configure a different folder with +the VMD molfile plugin header files. LAMMPS ships with a couple of +default headers, but these are not compatible with all VMD versions, +so it is often best to change this setting to the location of the +same include files of the local VMD installation in use. + + +---------- + + +.. _user-netcdf: + +USER-NETCDF package +------------------------------------- + +To build with this package you must have the NetCDF library installed +on your system. + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_USER-NETCDF=yes". + +This should auto-detect the NETCDF library if it is installed on your +system at standard locations. Several advanced CMake NETCDF options +exist if you need to specify where it was installed. Use the ccmake +(terminal window) or cmake-gui (graphical) tools to see these options +and set them interactively from their user interfaces. + +**Traditional make**\ : + +The lib/netcdf/Makefile.lammps file has settings for NetCDF include +and library files which LAMMPS needs to build with this package. If +the settings are not valid for your system, you will need to edit the +Makefile.lammps file. See lib/netcdf/README for details. + + +---------- + + +.. _user-omp: + +USER-OMP package +------------------------------- + +**CMake build**\ : + +No additional settings are required besides "-D PKG\_USER-OMP=yes". If +CMake detects OpenMP support, the USER-OMP code will be compiled with +multi-threading support enabled, otherwise as optimized serial code. + +**Traditional make**\ : + +To enable multi-threading support in the USER-OMP package (and other +styles supporting OpenMP) the following compile and link flags must +be added to your Makefile.machine file. +See src/MAKE/OPTIONS/Makefile.omp for an example. + + +.. parsed-literal:: + + CCFLAGS: -fopenmp # for GNU Compilers + CCFLAGS: -qopenmp -restrict # for Intel compilers on Linux + LINKFLAGS: -fopenmp # for GNU Compilers + LINKFLAGS: -qopenmp # for Intel compilers on Linux + +For other platforms and compilers, please consult the documentation +about OpenMP support for your compiler. Please see the note about +how to address compatibility :ref:`issues with the 'default(none)' directive ` of some compilers. + + +---------- + + +.. _user-qmmm: + +USER-QMMM package +--------------------------------- + +.. note:: + + The LAMMPS executable these steps produce is not yet functional + for a QM/MM simulation. You must also build Quantum ESPRESSO and + create a new executable (pwqmmm.x) which links LAMMPS and Quantum + ESPRESSO together. These are steps 3 and 4 described in the + lib/qmmm/README file. Unfortunately, the Quantum ESPRESSO developers + have been breaking the interface that the QM/MM code in LAMMPS is using, + so that currently (Summer 2018) using this feature requires either + correcting the library interface feature in recent Quantum ESPRESSO + releases, or using an outdated version of QE. The last version of + Quantum ESPRESSO known to work with this QM/MM interface was version + 5.4.1 from 2016. + +**CMake build**\ : + +The CMake build system currently does not support building the full +QM/MM-capable hybrid executable of LAMMPS and QE called pwqmmm.x. +You must use the traditional make build for this package. + +**Traditional make**\ : + +Before building LAMMPS, you must build the QMMM library in lib/qmmm. +You can do this manually if you prefer; follow the first two steps +explained in lib/qmmm/README. You can also do it in one step from the +lammps/src dir, using a command like these, which simply invoke the +lib/qmmm/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-qmmm # print help message + make lib-qmmm args="-m serial" # build with GNU Fortran compiler (settings as in "make serial") + make lib-qmmm args="-m mpi" # build with default MPI compiler (settings as in "make mpi") + make lib-qmmm args="-m gfortran" # build with GNU Fortran compiler + +The build should produce two files: lib/qmmm/libqmmm.a and +lib/qmmm/Makefile.lammps. The latter is copied from an existing +Makefile.lammps.\* and has settings needed to build LAMMPS with the +QMMM library (though typically the settings are just blank). If +necessary, you can edit/create a new lib/qmmm/Makefile.machine file +for your system, which should define an EXTRAMAKE variable to specify +a corresponding Makefile.lammps.machine file. + +You can then install QMMM package and build LAMMPS in the usual +manner. After completing the LAMMPS build and compiling Quantum +ESPRESSO with external library support, go back to the lib/qmmm folder +and follow the instructions on the README file to build the combined +LAMMPS/QE QM/MM executable (pwqmmm.x) in the lib/qmmm folder. + + +---------- + + +.. _user-quip: + +USER-QUIP package +--------------------------------- + +To build with this package, you must download and build the QUIP +library. It can be obtained from GitHub. For support of GAP +potentials, additional files with specific licensing conditions need +to be downloaded and configured. See step 1 and step 1.1 in the +lib/quip/README file for details on how to do this. + +**CMake build**\ : + + +.. parsed-literal:: + + -D QUIP_LIBRARIES=path # path to libquip.a (only needed if a custom location) + +CMake will not download and build the QUIP library. But once you have +done that, a CMake build of LAMMPS with "-D PKG\_USER-QUIP=yes" should +work. Set QUIP\_LIBRARIES if CMake cannot find the QUIP library. + +**Traditional make**\ : + +The download/build procedure for the QUIP library, described in +lib/quip/README file requires setting two environment variables, +QUIP\_ROOT and QUIP\_ARCH. These are accessed by the +lib/quip/Makefile.lammps file which is used when you compile and link +LAMMPS with this package. You should only need to edit +Makefile.lammps if the LAMMPS build can not use its settings to +successfully build on your system. + + +---------- + + +.. _user-scafacos: + +USER-SCAFACOS package +----------------------------------------- + +To build with this package, you must download and build the `ScaFaCoS Coulomb solver library `_ + +.. _scafacos-home: http://www.scafacos.de + + + +**CMake build**\ : + + +.. parsed-literal:: + + -D DOWNLOAD_SCAFACOS=value # download ScaFaCoS for build, value = no (default) or yes + -D SCAFACOS_LIBRARY=path # ScaFaCos library file (only needed if at custom location) + -D SCAFACOS_INCLUDE_DIR=path # ScaFaCoS include directory (only needed if at custom location) + +If DOWNLOAD\_SCAFACOS is set, the ScaFaCoS library will be downloaded +and built inside the CMake build directory. If the ScaFaCoS library +is already on your system (in a location CMake cannot find it), +SCAFACOS\_LIBRARY is the filename (plus path) of the ScaFaCoS library +file, not the directory the library file is in. SCAFACOS\_INCLUDE\_DIR +is the directory the ScaFaCoS include file is in. + +**Traditional make**\ : + +You can download and build the ScaFaCoS library manually if you +prefer; follow the instructions in lib/scafacos/README. You can also +do it in one step from the lammps/src dir, using a command like these, +which simply invoke the lib/scafacos/Install.py script with the +specified args: + +make lib-scafacos # print help message +make lib-scafacos args="-b" # download and build in lib/scafacos/scafacos- +make lib-scafacos args="-p $HOME/scafacos # use existing ScaFaCoS installation in $HOME/scafacos + +Note that 2 symbolic (soft) links, "includelink" and "liblink", are +created in lib/scafacos to point to the ScaFaCoS src dir. When LAMMPS +builds in src it will use these links. You should not need to edit +the lib/scafacos/Makefile.lammps file. + + +---------- + + +.. _user-smd: + +USER-SMD package +------------------------------- + +To build with this package, you must download the Eigen3 library. +Eigen3 is a template library, so you do not need to build it. + +**CMake build**\ : + + +.. parsed-literal:: + + -D DOWNLOAD_EIGEN3 # download Eigen3, value = no (default) or yes + -D EIGEN3_INCLUDE_DIR=path # path to Eigen library (only needed if a custom location) + +If DOWNLOAD\_EIGEN3 is set, the Eigen3 library will be downloaded and +inside the CMake build directory. If the Eigen3 library is already on +your system (in a location CMake cannot find it), EIGEN3\_INCLUDE\_DIR +is the directory the Eigen3++ include file is in. + +**Traditional make**\ : + +You can download the Eigen3 library manually if you prefer; follow the +instructions in lib/smd/README. You can also do it in one step from +the lammps/src dir, using a command like these, which simply invoke +the lib/smd/Install.py script with the specified args: + + +.. parsed-literal:: + + make lib-smd # print help message + make lib-smd args="-b" # download to lib/smd/eigen3 + make lib-smd args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3 + +Note that a symbolic (soft) link named "includelink" is created in +lib/smd to point to the Eigen dir. When LAMMPS builds it will use +this link. You should not need to edit the lib/smd/Makefile.lammps +file. + + +---------- + + +.. _user-vtk: + +USER-VTK package +------------------------------- + +To build with this package you must have the VTK library installed on +your system. + +**CMake build**\ : + +No additional settings are needed besides "-D PKG\_USER-VTK=yes". + +This should auto-detect the VTK library if it is installed on your +system at standard locations. Several advanced VTK options exist if +you need to specify where it was installed. Use the ccmake (terminal +window) or cmake-gui (graphical) tools to see these options and set +them interactively from their user interfaces. + +**Traditional make**\ : + +The lib/vtk/Makefile.lammps file has settings for accessing VTK files +and its library, which LAMMPS needs to build with this package. If +the settings are not valid for your system, check if one of the other +lib/vtk/Makefile.lammps.\* files is compatible and copy it to +Makefile.lammps. If none of the provided files work, you will need to +edit the Makefile.lammps file. See lib/vtk/README for details. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Build_link.rst b/doc/rst/Build_link.rst new file mode 100644 index 0000000000..8306fcb86f --- /dev/null +++ b/doc/rst/Build_link.rst @@ -0,0 +1,91 @@ +Link LAMMPS as a library to another code +======================================== + +LAMMPS can be used as a library by another application, including +Python scripts. The files src/library.cpp and library.h define the +C-style API for using LAMMPS as a library. See the :doc:`Howto library ` doc page for a description of the +interface and how to extend it for your needs. + +The :doc:`Build basics ` doc page explains how to build +LAMMPS as either a shared or static library. This results in one of +these 2 files: + +liblammps.so # shared library +liblammps.a # static library + + +---------- + + +**Link with LAMMPS as a static library**\ : + +The calling application can link to LAMMPS as a static library with a +link command like this: + +g++ caller.o -L/home/sjplimp/lammps/src -llammps -o caller + +The -L argument is the path to where the liblammps.a file is. The +-llammps argument is shorthand for the file liblammps.a. + + +---------- + + +**Link with LAMMPS as a shared library**\ : + +If you wish to link to liblammps.so, the operating system finds shared +libraries to load at run-time using the environment variable +LD\_LIBRARY\_PATH. To enable this you can do one of two things: + +(1) Copy the liblammps.so file to a location the system can find it, +such as /usr/local/lib. I.e. a directory already listed in your +LD\_LIBRARY\_PATH variable. You can type + + +.. parsed-literal:: + + printenv LD_LIBRARY_PATH + +to see what directories are in that list. + +(2) Add the LAMMPS src directory (or the directory you perform CMake +build in) to your LD\_LIBRARY\_PATH, so that the current version of the +shared library is always available to programs that use it. + +For the csh or tcsh shells, you would add something like this to your +~/.cshrc file: + + +.. parsed-literal:: + + setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src + + +---------- + + +**Calling the LAMMPS library**\ : + +Either flavor of library (static or shared) allows one or more LAMMPS +objects to be instantiated from the calling program. + +When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS\_NS +namespace; you can safely use any of its classes and methods from +within the calling code, as needed. + +When used from a C or Fortran program, the library has a simple +C-style interface, provided in src/library.cpp and src/library.h. + +See the :doc:`Python library ` doc page for a +description of the Python interface to LAMMPS, which wraps the C-style +interface. + +See the sample codes in examples/COUPLE/simple for examples of C++ and +C and Fortran codes that invoke LAMMPS through its library interface. +Other examples in the COUPLE directory use coupling ideas discussed on +the :doc:`Howto couple ` doc page. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Build_make.rst b/doc/rst/Build_make.rst new file mode 100644 index 0000000000..8f1966f101 --- /dev/null +++ b/doc/rst/Build_make.rst @@ -0,0 +1,94 @@ +Build LAMMPS with make +====================== + +Building LAMMPS with traditional makefiles requires that you have a +Makefile."machine" file appropriate for your system in the src/MAKE, +src/MAKE/MACHINES, src/MAKE/OPTIONS, or src/MAKE/MINE directory (see +below). It can include various options for customizing your LAMMPS +build with a number of global compilation options and features. + +To include LAMMPS packages (i.e. optional commands and styles) you +must install them first, as discussed on the :doc:`Build package ` doc page. If the packages require +provided or external libraries, you must build those libraries before +building LAMMPS. Building :doc:`LAMMPS with CMake ` can +automate all of this for many types of machines, especially +workstations, desktops and laptops, so we suggest you try it first. + +These commands perform a default LAMMPS build, producing the LAMMPS +executable lmp\_serial or lmp\_mpi in lammps/src: + + +.. parsed-literal:: + + cd lammps/src + make serial # build a serial LAMMPS executable + make mpi # build a parallel LAMMPS executable with MPI + make # see a variety of make options + +This initial compilation can take a long time, since LAMMPS is a large +project with many features. If your machine has multiple CPU cores +(most do these days), using a command like "make -jN mpi" (with N = +the number of available CPU cores) can be much faster. If you plan to +do development on LAMMPS or need to re-compile LAMMPS repeatedly, the +installation of the ccache (= Compiler Cache) software may speed up +compilation even more. + +After the initial build, whenever you edit LAMMPS source files, or add +or remove new files to the source directory (e.g. by installing or +uninstalling packages), you must re-compile and relink the LAMMPS +executable with the same "make" command. This makefiles dependencies +should insure that only the subset of files that need to be are +re-compiled. + +.. note:: + + When you build LAMMPS for the first time, a long list of \*.d + files will be printed out rapidly. This is not an error; it is the + Makefile doing its normal creation of dependencies. + + +---------- + + +The lammps/src/MAKE tree contains all the Makefile.machine files +included in the LAMMPS distribution. Typing "make machine" uses +Makefile.machine. Thus the "make serial" or "make mpi" lines above +use Makefile.serial and Makefile.mpi. Others are in these dirs: + + +.. parsed-literal:: + + OPTIONS # Makefiles which enable specific options + MACHINES # Makefiles for specific machines + MINE # customized Makefiles you create (you may need to create this folder) + +Typing "make" lists all the available Makefile.machine files. A file +with the same name can appear in multiple folders (not a good idea). +The order the dirs are searched is as follows: src/MAKE/MINE, +src/MAKE, src/MAKE/OPTIONS, src/MAKE/MACHINES. This gives preference +to a customized file you put in src/MAKE/MINE. + +Makefiles you may wish to try include these (some require a package +first be installed). Many of these include specific compiler flags +for optimized performance. Please note, however, that some of these +customized machine Makefile are contributed by users. Since both +compilers, OS configurations, and LAMMPS itself keep changing, their +settings may become outdated: + + +.. parsed-literal:: + + make mac # build serial LAMMPS on a Mac + make mac_mpi # build parallel LAMMPS on a Mac + make intel_cpu # build with the USER-INTEL package optimized for CPUs + make knl # build with the USER-INTEL package optimized for KNLs + make opt # build with the OPT package optimized for CPUs + make omp # build with the USER-OMP package optimized for OpenMP + make kokkos_omp # build with the KOKKOS package for OpenMP + make kokkos_cuda_mpi # build with the KOKKOS package for GPUs + make kokkos_phi # build with the KOKKOS package for KNLs + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Build_package.rst b/doc/rst/Build_package.rst new file mode 100644 index 0000000000..9f56f3f329 --- /dev/null +++ b/doc/rst/Build_package.rst @@ -0,0 +1,265 @@ +Include packages in build +========================= + +In LAMMPS, a package is a group of files that enable a specific set of +features. For example, force fields for molecular systems or +rigid-body constraints are in packages. In the src directory, each +package is a sub-directory with the package name in capital letters. + +An overview of packages is given on the :doc:`Packages ` doc +page. Brief overviews of each package are on the :doc:`Packages details ` doc page. + +When building LAMMPS, you can choose to include or exclude each +package. In general there is no need to include a package if you +never plan to use its features. + +If you get a run-time error that a LAMMPS command or style is +"Unknown", it is often because the command is contained in a package, +and your build did not include that package. Running LAMMPS with the +:doc:`-h command-line switch ` will print all the included +packages and commands for that executable. + +For the majority of packages, if you follow the single step below to +include it, you can then build LAMMPS exactly the same as you would +without any packages installed. A few packages may require additional +steps, as explained on the :doc:`Build extras ` doc page. + +These links take you to the extra instructions for those select +packages: + ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`COMPRESS ` | :ref:`GPU ` | :ref:`KIM ` | :ref:`KOKKOS ` | :ref:`LATTE ` | :ref:`MESSAGE ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`MSCG ` | :ref:`OPT ` | :ref:`POEMS ` | :ref:`PYTHON ` | :ref:`VORONOI ` | :ref:`USER-ADIOS ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`USER-ATC ` | :ref:`USER-AWPMD ` | :ref:`USER-COLVARS ` | :ref:`USER-H5MD ` | :ref:`USER-INTEL ` | :ref:`USER-MOLFILE ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`USER-NETCDF ` | :ref:`USER-PLUMED ` | :ref:`USER-OMP ` | :ref:`USER-QMMM ` | :ref:`USER-QUIP ` | :ref:`USER-SCAFACOS ` | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ +| :ref:`USER-SMD ` | :ref:`USER-VTK ` | | | | | ++----------------------------------+----------------------------------+------------------------------------+------------------------------+--------------------------------+--------------------------------------+ + +The mechanism for including packages is simple but different for CMake +versus make. + +**CMake variables**\ : + + +.. parsed-literal:: + + -D PKG_NAME=value # yes or no (default) + +Examples: + + +.. parsed-literal:: + + -D PKG_MANYBODY=yes + -D PKG_USER-INTEL=yes + +All standard and user packages are included the same way. Note that +USER packages have a hyphen between USER and the rest of the package +name, not an underscore. + +See the shortcut section below for how to install many packages at +once with CMake. + +.. note:: + + If you toggle back and forth between building with CMake vs + make, no packages in the src directory can be installed when you + invoke cmake. CMake will give an error if that is not the case, + indicating how you can un-install all packages in the src dir. + +**Traditional make**\ : + + +.. parsed-literal:: + + cd lammps/src + make ps # check which packages are currently installed + make yes-name # install a package with name + make no-name # un-install a package with name + make mpi # build LAMMPS with whatever packages are now installed + +Examples: + + +.. parsed-literal:: + + make no-rigid + make yes-user-intel + +All standard and user packages are included the same way. + +See the shortcut section below for how to install many packages at +once with make. + +.. note:: + + You must always re-build LAMMPS (via make) after installing or + un-installing a package, for the action to take effect. + +.. note:: + + You cannot install or un-install packages and build LAMMPS in a + single make command with multiple targets, e.g. make yes-colloid mpi. + This is because the make procedure creates a list of source files that + will be out-of-date for the build if the package configuration changes + within the same command. You can include or exclude multiple packages + in a single make command, e.g. make yes-colloid no-manybody. + +**CMake and make info**\ : + +Any package can be included or excluded in a LAMMPS build, independent +of all other packages. However, some packages include files derived +from files in other packages. LAMMPS checks for this and does the +right thing. Individual files are only included if their dependencies +are already included. Likewise, if a package is excluded, other files +dependent on that package are also excluded. + +When you download a LAMMPS tarball or download LAMMPS source files +from the Git or SVN repositories, no packages are pre-installed in the +src directory. + +.. note:: + + Prior to Aug 2018, if you downloaded a tarball, 3 packages + (KSPACE, MANYBODY, MOLECULE) were pre-installed in the src directory. + That is no longer the case, so that CMake will build as-is without the + need to un-install those packages. + + +---------- + + +**CMake shortcuts for installing many packages**\ : + +Instead of specifying all the CMake options via the command-line, +CMake allows initializing the variable cache using script files. These +are regular CMake files which can manipulate and set variables, and +can also contain control flow constructs. + +LAMMPS includes several of these files to define configuration +"presets", similar to the options that exist for the Make based +system. Using these files you can enable/disable portions of the +available packages in LAMMPS. If you need a custom preset you can take +one of them as a starting point and customize it to your needs. + ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/all\_on.cmake [OPTIONS] ../cmake | enable all packages | ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/all\_off.cmake [OPTIONS] ../cmake | disable all packages | ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/minimal.cmake [OPTIONS] ../cmake | enable just a few core packages | ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/most.cmake [OPTIONS] ../cmake | enable most common packages | ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/nolib.cmake [OPTIONS] ../cmake | disable packages that do require extra libraries or tools | ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/clang.cmake [OPTIONS] ../cmake | change settings to use the Clang compilers by default | ++-------------------------------------------------------------+-----------------------------------------------------------+ +| cmake -C ../cmake/presets/mingw.cmake [OPTIONS] ../cmake | enable all packages compatible with MinGW compilers | ++-------------------------------------------------------------+-----------------------------------------------------------+ + +.. note:: + + Running cmake this way manipulates the variable cache in your + current build directory. You can combine multiple presets and options + in a single cmake run, or change settings incrementally by running + cmake with new flags. + +**Example:** + + +.. parsed-literal:: + + # build LAMMPS with most commonly used packages, but then remove + # those requiring additional library or tools, but still enable + # GPU package and configure it for using CUDA. You can run. + mkdir build + cd build + cmake -C ../cmake/presets/most.cmake -C ../cmake/presets/nolib.cmake -D PKG_GPU=on -D GPU_API=cuda ../cmake + + # to add another package, say BODY to the previous configuration you can run: + cmake -D PKG_BODY=on . + + # to reset the package selection from above to the default of no packages + # but leaving all other settings untouched. You can run: + cmake -C ../cmake/presets/no_all.cmake . + + +---------- + + +**Make shortcuts for installing many packages**\ : + +The following commands are useful for managing package source files +and their installation when building LAMMPS via traditional make. +Just type "make" in lammps/src to see a one-line summary. + +These commands install/un-install sets of packages: + ++-----------------------------------+-----------------------------------------------------+ +| make yes-all | install all packages | ++-----------------------------------+-----------------------------------------------------+ +| make no-all | un-install all packages | ++-----------------------------------+-----------------------------------------------------+ +| make yes-standard or make yes-std | install standard packages | ++-----------------------------------+-----------------------------------------------------+ +| make no-standard or make no-std | un-install standard packages | ++-----------------------------------+-----------------------------------------------------+ +| make yes-user | install user packages | ++-----------------------------------+-----------------------------------------------------+ +| make no-user | un-install user packages | ++-----------------------------------+-----------------------------------------------------+ +| make yes-lib | install packages that require extra libraries | ++-----------------------------------+-----------------------------------------------------+ +| make no-lib | un-install packages that require extra libraries | ++-----------------------------------+-----------------------------------------------------+ +| make yes-ext | install packages that require external libraries | ++-----------------------------------+-----------------------------------------------------+ +| make no-ext | un-install packages that require external libraries | ++-----------------------------------+-----------------------------------------------------+ + +which install/un-install various sets of packages. Typing "make +package" will list all the these commands. + +.. note:: + + Installing or un-installing a package works by simply copying + files back and forth between the main src directory and + sub-directories with the package name (e.g. src/KSPACE, src/USER-ATC), + so that the files are included or excluded when LAMMPS is built. + +The following make commands help manage files that exist in both the +src directory and in package sub-directories. You do not normally +need to use these commands unless you are editing LAMMPS files or are +:doc:`installing a patch ` downloaded from the LAMMPS web +site. + +Type "make package-status" or "make ps" to show which packages are +currently installed. For those that are installed, it will list any +files that are different in the src directory and package +sub-directory. + +Type "make package-installed" or "make pi" to show which packages are +currently installed, without listing the status of packages that are +not installed. + +Type "make package-update" or "make pu" to overwrite src files with +files from the package sub-directories if the package is installed. +It should be used after a :doc:`patch has been applied `, +since patches only update the files in the package sub-directory, but +not the src files. + +Type "make package-overwrite" to overwrite files in the package +sub-directories with src files. + +Type "make package-diff" to list all differences between pairs of +files in both the src dir and a package dir. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Build_settings.rst b/doc/rst/Build_settings.rst new file mode 100644 index 0000000000..e80afd482f --- /dev/null +++ b/doc/rst/Build_settings.rst @@ -0,0 +1,437 @@ +Optional build settings +======================= + +LAMMPS can be built with several optional settings. Each sub-section +explain how to do this for building both with CMake and make. + +| :ref:`FFT library ` for use with the :doc:`kspace\_style pppm ` command +| :ref:`Size of LAMMPS data types ` +| :ref:`Read or write compressed files ` +| :ref:`Output of JPG and PNG files ` via the :doc:`dump image ` command +| :ref:`Output of movie files ` via the :doc:`dump\_movie ` command +| :ref:`Memory allocation alignment ` +| :ref:`Workaround for long long integers ` +| :ref:`Error handling exceptions ` when using LAMMPS as a library +| + + +---------- + + +.. _fft: + +FFT library +--------------------- + +When the KSPACE package is included in a LAMMPS build, the +:doc:`kspace\_style pppm ` command performs 3d FFTs which +require use of an FFT library to compute 1d FFTs. The KISS FFT +library is included with LAMMPS but other libraries can be faster. +LAMMPS can use them if they are available on your system. + +**CMake variables**\ : + + +.. parsed-literal:: + + -D FFT=value # FFTW3 or MKL or KISS, default is FFTW3 if found, else KISS + -D FFT_SINGLE=value # yes or no (default), no = double precision + -D FFT_PACK=value # array (default) or pointer or memcpy + +.. note:: + + The values for the FFT variable must be in upper-case. This is + an exception to the rule that all CMake variables can be specified + with lower-case values. + +Usually these settings are all that is needed. If CMake cannot find +the FFT library, you can set these variables: + + +.. parsed-literal:: + + -D FFTW3_INCLUDE_DIRS=path # path to FFTW3 include files + -D FFTW3_LIBRARIES=path # path to FFTW3 libraries + -D MKL_INCLUDE_DIRS=path # ditto for Intel MKL library + -D MKL_LIBRARIES=path + +**Makefile.machine settings**\ : + + +.. parsed-literal:: + + FFT_INC = -DFFT_FFTW3 # -DFFT_FFTW3, -DFFT_FFTW (same as -DFFT_FFTW3), -DFFT_MKL, or -DFFT_KISS + # default is KISS if not specified + FFT_INC = -DFFT_SINGLE # do not specify for double precision + FFT_INC = -DFFT_PACK_ARRAY # or -DFFT_PACK_POINTER or -DFFT_PACK_MEMCPY + +# default is FFT\_PACK\_ARRAY if not specified + + +.. parsed-literal:: + + FFT_INC = -I/usr/local/include + FFT_PATH = -L/usr/local/lib + FFT_LIB = -lfftw3 # FFTW3 double precision + FFT_LIB = -lfftw3 -lfftw3f # FFTW3 single precision + FFT_LIB = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core # MKL with Intel compiler + FFT_LIB = -lmkl_gf_lp64 -lmkl_sequential -lmkl_core # MKL with GNU compier + +As with CMake, you do not need to set paths in FFT\_INC or FFT\_PATH, if +make can find the FFT header and library files. You must specify +FFT\_LIB with the appropriate FFT libraries to include in the link. + +**CMake and make info**\ : + +The `KISS FFT library `_ is included in the LAMMPS +distribution. It is portable across all platforms. Depending on the +size of the FFTs and the number of processors used, the other +libraries listed here can be faster. + +However, note that long-range Coulombics are only a portion of the +per-timestep CPU cost, FFTs are only a portion of long-range +Coulombics, and 1d FFTs are only a portion of the FFT cost (parallel +communication can be costly). A breakdown of these timings is printed +to the screen at the end of a run using the :doc:`kspace\_style pppm ` command. The :doc:`Run output ` +doc page gives more details. + +FFTW is a fast, portable FFT library that should also work on any +platform and can be faster than the KISS FFT library. You can +download it from `www.fftw.org `_. LAMMPS requires +version 3.X; the legacy version 2.1.X is no longer supported. + +Building FFTW for your box should be as simple as ./configure; make; +make install. The install command typically requires root privileges +(e.g. invoke it via sudo), unless you specify a local directory with +the "--prefix" option of configure. Type "./configure --help" to see +various options. + +The Intel MKL math library is part of the Intel compiler suite. It +can be used with the Intel or GNU compiler (see FFT\_LIB setting above). + +Performing 3d FFTs in parallel can be time consuming due to data +access and required communication. This cost can be reduced by +performing single-precision FFTs instead of double precision. Single +precision means the real and imaginary parts of a complex datum are +4-byte floats. Double precision means they are 8-byte doubles. Note +that Fourier transform and related PPPM operations are somewhat less +sensitive to floating point truncation errors and thus the resulting +error is less than the difference in precision. Using the -DFFT\_SINGLE +setting trades off a little accuracy for reduced memory use and +parallel communication costs for transposing 3d FFT data. + +When using -DFFT\_SINGLE with FFTW3 you may need to build the FFTW +library a second time with support for single-precision. + +For FFTW3, do the following, which should produce the additional +library libfftw3f.a + + +.. parsed-literal:: + + make clean + ./configure --enable-single; make; make install + +Performing 3d FFTs requires communication to transpose the 3d FFT +grid. The data packing/unpacking for this can be done in one of 3 +modes (ARRAY, POINTER, MEMCPY) as set by the FFT\_PACK syntax above. +Depending on the machine, the size of the FFT grid, the number of +processors used, one option may be slightly faster. The default is +ARRAY mode. + + +---------- + + +.. _size: + +Size of LAMMPS data types +------------------------------------ + +LAMMPS has a few integer data types which can be defined as 4-byte or +8-byte integers. The default setting of "smallbig" is almost always +adequate. + +**CMake variable**\ : + + +.. parsed-literal:: + + -D LAMMPS_SIZES=value # smallbig (default) or bigbig or smallsmall + +**Makefile.machine setting**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL + +# default is LAMMPS\_SMALLBIG if not specified +**CMake and make info**\ : + +The default "smallbig" setting allows for simulations with: + +* total atom count = 2\^63 atoms (about 9e18) +* total timesteps = 2\^63 (about 9e18) +* atom IDs = 2\^31 (about 2 billion) +* image flags = roll over at 512 + +The "bigbig" setting increases the latter two limits. It allows for: + +* total atom count = 2\^63 atoms (about 9e18) +* total timesteps = 2\^63 (about 9e18) +* atom IDs = 2\^63 (about 9e18) +* image flags = roll over at about 1 million (2\^20) + +The "smallsmall" setting is only needed if your machine does not +support 8-byte integers. It allows for: + +* total atom count = 2\^31 atoms (about 2 billion) +* total timesteps = 2\^31 (about 2 billion) +* atom IDs = 2\^31 (about 2 billion) +* image flags = roll over at 512 (2\^9) + +Atom IDs are not required for atomic systems which do not store bond +topology information, though IDs are enabled by default. The +:doc:`atom\_modify id no ` command will turn them off. Atom +IDs are required for molecular systems with bond topology (bonds, +angles, dihedrals, etc). Thus if you model a molecular system with +more than 2 billion atoms, you need the "bigbig" setting. + +Image flags store 3 values per atom which count the number of times an +atom has moved through the periodic box in each dimension. See the +:doc:`dump ` doc page for a discussion. If an atom moves through +the periodic box more than this limit, the value will "roll over", +e.g. from 511 to -512, which can cause diagnostics like the +mean-squared displacement, as calculated by the :doc:`compute msd ` command, to be faulty. + +Note that the USER-ATC package and the USER-INTEL package are currently +not compatible with the "bigbig" setting. Also, there are limitations +when using the library interface. Some functions with known issues +have been replaced by dummy calls printing a corresponding error rather +than crashing randomly or corrupting data. + +Also note that the GPU package requires its lib/gpu library to be +compiled with the same size setting, or the link will fail. A CMake +build does this automatically. When building with make, the setting +in whichever lib/gpu/Makefile is used must be the same as above. + + +---------- + + +.. _graphics: + +Output of JPG, PNG, and movie files +-------------------------------------------------- + +The :doc:`dump image ` command has options to output JPEG or +PNG image files. Likewise the :doc:`dump movie ` command +outputs movie files in MPEG format. Using these options requires the +following settings: + +**CMake variables**\ : + + +.. parsed-literal:: + + -D WITH_JPEG=value # yes or no + # default = yes if CMake finds JPEG files, else no + -D WITH_PNG=value # yes or no + # default = yes if CMake finds PNG and ZLIB files, else no + -D WITH_FFMPEG=value # yes or no + # default = yes if CMake can find ffmpeg, else no + +Usually these settings are all that is needed. If CMake cannot find +the graphics header, library, executable files, you can set these +variables: + + +.. parsed-literal:: + + -D JPEG_INCLUDE_DIR=path # path to jpeglib.h header file + -D JPEG_LIBRARIES=path # path to libjpeg.a (.so) file + -D PNG_INCLUDE_DIR=path # path to png.h header file + -D PNG_LIBRARIES=path # path to libpng.a (.so) file + -D ZLIB_INCLUDE_DIR=path # path to zlib.h header file + -D ZLIB_LIBRARIES=path # path to libz.a (.so) file + -D FFMPEG_EXECUTABLE=path # path to ffmpeg executable + +**Makefile.machine settings**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_JPEG + LMP_INC = -DLAMMPS_PNG + LMP_INC = -DLAMMPS_FFMPEG + + JPG_INC = -I/usr/local/include # path to jpeglib.h, png.h, zlib.h header files if make cannot find them + JPG_PATH = -L/usr/lib # paths to libjpeg.a, libpng.a, libz.a (.so) files if make cannot find them + JPG_LIB = -ljpeg -lpng -lz # library names + +As with CMake, you do not need to set JPG\_INC or JPG\_PATH, if make can +find the graphics header and library files. You must specify JPG\_LIB +with a list of graphics libraries to include in the link. You must +insure ffmpeg is in a directory where LAMMPS can find it at runtime, +i.e. a dir in your PATH environment variable. + +**CMake and make info**\ : + +Using ffmpeg to output movie files requires that your machine +supports the "popen" function in the standard runtime library. + +.. note:: + + On some clusters with high-speed networks, using the fork() + library calls (required by popen()) can interfere with the fast + communication library and lead to simulations using ffmpeg to hang or + crash. + + +---------- + + +.. _gzip: + +Read or write compressed files +----------------------------------------- + +If this option is enabled, large files can be read or written with +gzip compression by several LAMMPS commands, including +:doc:`read\_data `, :doc:`rerun `, and :doc:`dump `. + +**CMake variables**\ : + + +.. parsed-literal:: + + -D WITH_GZIP=value # yes or no + # default is yes if CMake can find gzip, else no + -D GZIP_EXECUTABLE=path # path to gzip executable if CMake cannot find it + +**Makefile.machine setting**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_GZIP + +**CMake and make info**\ : + +This option requires that your machine supports the "popen()" function +in the standard runtime library and that a gzip executable can be +found by LAMMPS during a run. + +.. note:: + + On some clusters with high-speed networks, using the fork() + library calls (required by popen()) can interfere with the fast + communication library and lead to simulations using compressed output + or input to hang or crash. For selected operations, compressed file + I/O is also available using a compression library instead, which is + what the :ref:`COMPRESS package ` enables. + + +---------- + + +.. _align: + +Memory allocation alignment +--------------------------------------- + +This setting enables the use of the posix\_memalign() call instead of +malloc() when LAMMPS allocates large chunks or memory. This can make +vector instructions on CPUs more efficient, if dynamically allocated +memory is aligned on larger-than-default byte boundaries. +On most current systems, the malloc() implementation returns +pointers that are aligned to 16-byte boundaries. Using SSE vector +instructions efficiently, however, requires memory blocks being +aligned on 64-byte boundaries. + +**CMake variable**\ : + + +.. parsed-literal:: + + -D LAMMPS_MEMALIGN=value # 0, 8, 16, 32, 64 (default) + +Use a LAMMPS\_MEMALIGN value of 0 to disable using posix\_memalign() +and revert to using the malloc() C-library function instead. When +compiling LAMMPS for Windows systems, malloc() will always be used +and this setting ignored. + +**Makefile.machine setting**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_MEMALIGN=value # 8, 16, 32, 64 + +Do not set -DLAMMPS\_MEMALIGN, if you want to have memory allocated +with the malloc() function call instead. -DLAMMPS\_MEMALIGN **cannot** +be used on Windows, as it does use different function calls for +allocating aligned memory, that are not compatible with how LAMMPS +manages its dynamical memory. + + +---------- + + +.. _longlong: + +Workaround for long long integers +------------------------------------------------ + +If your system or MPI version does not recognize "long long" data +types, the following setting will be needed. It converts "long long" +to a "long" data type, which should be the desired 8-byte integer on +those systems: + +**CMake variable**\ : + + +.. parsed-literal:: + + -D LAMMPS_LONGLONG_TO_LONG=value # yes or no (default) + +**Makefile.machine setting**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_LONGLONG_TO_LONG + + +---------- + + +.. _exceptions: + +Exception handling when using LAMMPS as a library +------------------------------------------------------------------ + +This setting is useful when external codes drive LAMMPS as a library. +With this option enabled LAMMPS errors do not kill the caller. +Instead, the call stack is unwound and control returns to the caller, +e.g. to Python. + +**CMake variable**\ : + + +.. parsed-literal:: + + -D LAMMPS_EXCEPTIONS=value # yes or no (default) + +**Makefile.machine setting**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_EXCEPTIONS + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Build_windows.rst b/doc/rst/Build_windows.rst new file mode 100644 index 0000000000..fd96b37983 --- /dev/null +++ b/doc/rst/Build_windows.rst @@ -0,0 +1,111 @@ +Notes for building LAMMPS on Windows +==================================== + +* :ref:`General remarks ` +* :ref:`Running Linux on Windows ` +* :ref:`Using GNU GCC ported to Windows ` +* :ref:`Using a cross-compiler ` + + +---------- + + +.. _generic: + +General remarks +----------------------------- + +LAMMPS is developed and tested primarily on Linux machines. The vast +majority of HPC clusters and supercomputers today runs on Linux as well. +Thus portability to other platforms is desired, but not always achieved. +The LAMMPS developers strongly rely on LAMMPS users giving feedback and +providing assistance in resolving portability issues. This particularly +true for compiling LAMMPS on Windows, since this platform has significant +differences with some low-level functionality. + +.. _linux: + +Running Linux on Windows +------------------------------------ + +So before trying to build LAMMPS on Windows, please consider if using +the pre-compiled Windows binary packages are sufficient for your needs +(as an aside, those packages themselves are build on a Linux machine +using cross-compilers). If it is necessary for your to compile LAMMPS +on a Windows machine (e.g. because it is your main desktop), please also +consider using a virtual machine software and run a Linux virtual machine, +or - if have a recently updated Windows 10 installation - consider using +the Windows subsystem for Linux, which allows to run a bash shell from +Ubuntu and from there on, you can pretty much use that shell like you +are running on an Ubuntu Linux machine (e.g. installing software via +apt-get). For more details on that, please see :doc:`this tutorial ` + +.. _gnu: + +Using GNU GCC ported to Windows +----------------------------------------- + +One option for compiling LAMMPS on Windows natively, that has been known +to work in the past is to install a bash shell, unix shell utilities, +perl, GNU make, and a GNU compiler ported to Windows. The Cygwin package +provides a unix/linux interface to low-level Windows functions, so LAMMPS +can be compiled on Windows. The necessary (minor) modifications to LAMMPS +are included, but may not always up-to-date for recently added functionality +and the corresponding new code. A machine makefile for using cygwin for +the old build system is provided. Using CMake for this mode of compilation +is untested and not likely to work. + +When compiling for Windows do **not** set the -DLAMMPS\_MEMALIGN define +in the LMP\_INC makefile variable and add -lwsock32 -lpsapi to the linker +flags in LIB makefile variable. Try adding -static-libgcc or -static or +both to the linker flags when your resulting LAMMPS Windows executable +complains about missing .dll files. The CMake configuration should set +this up automatically, but is untested. + +In case of problems, you are recommended to contact somebody with +experience in using cygwin. If you do come across portability problems +requiring changes to the LAMMPS source code, or figure out corrections +yourself, please report them on the lammps-users mailing list, or file +them as an issue or pull request on the LAMMPS GitHub project. + +.. _cross: + +Using a cross-compiler +---------------------------------- + +If you need to provide custom LAMMPS binaries for Windows, but do not +need to do the compilation on Windows, please consider using a Linux +to Windows cross-compiler. This is how currently the Windows binary +packages are created by the LAMMPS developers. Because of that, this is +probably the currently best tested and supported way to build LAMMPS +executables for Windows. There are makefiles provided for the +traditional build system, but CMake has also been successfully tested +using the mingw32-cmake and mingw64-cmake wrappers that are bundled +with the cross-compiler environment on Fedora machines. A CMake preset +selecting all packages compatible with this cross-compilation build +is provided. You likely need to disable the GPU package unless you +download and install the contents of the pre-compiled `OpenCL ICD loader library `_ +into your MinGW64 cross-compiler environment. The cross-compilation +currently will only produce non-MPI serial binaries. + +Please keep in mind, though, that this only applies to compiling LAMMPS. +Whether the resulting binaries do work correctly is no tested by the +LAMMPS developers. We instead rely on the feedback of the users +of these pre-compiled LAMMPS packages for Windows. We will try to resolve +issues to the best of our abilities if we become aware of them. However +this is subject to time constraints and focus on HPC platforms. + +.. _native: + +Native Visual C++ support +-------------------------------------- + +Support for the Visual C++ compilers is currently not available. The +CMake build system is capable of creating suitable a Visual Studio +style build environment, but the LAMMPS code itself is not fully ported +to support Visual C++. Volunteers to take on this task are welcome. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Commands.rst b/doc/rst/Commands.rst new file mode 100644 index 0000000000..e845faa903 --- /dev/null +++ b/doc/rst/Commands.rst @@ -0,0 +1,34 @@ +Commands +******** + +These pages describe how a LAMMPS input script is formatted and the +commands in it are used to define a LAMMPS simulation. + + +.. toctree:: + :maxdepth: 1 + + Commands_input + Commands_parse + Commands_structure + Commands_category + +.. toctree:: + :maxdepth: 1 + + Commands_all + Commands_fix + Commands_compute + Commands_pair + Commands_bond + Commands_kspace + +.. toctree:: + :maxdepth: 1 + + Commands_removed + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Commands_all.rst b/doc/rst/Commands_all.rst new file mode 100644 index 0000000000..fcd6cdd689 --- /dev/null +++ b/doc/rst/Commands_all.rst @@ -0,0 +1,59 @@ ++----------------------------------------+------------------------------------+------------------------------------------+ +| :doc:`General commands ` | :doc:`Fix styles ` | :doc:`Compute styles ` | ++----------------------------------------+------------------------------------+------------------------------------------+ +| :doc:`Pair styles ` | :doc:`Bond styles ` | :ref:`Angle styles ` | ++----------------------------------------+------------------------------------+------------------------------------------+ +| :ref:`Dihedral styles ` | :ref:`Improper styles ` | :doc:`KSpace styles ` | ++----------------------------------------+------------------------------------+------------------------------------------+ + +General commands +================ + +An alphabetic list of all general LAMMPS commands. + ++-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ +| :doc:`angle\_coeff ` | :doc:`angle\_style ` | :doc:`atom\_modify ` | :doc:`atom\_style ` | :doc:`balance ` | :doc:`bond\_coeff ` | ++-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ +| :doc:`bond\_style ` | :doc:`bond\_write ` | :doc:`boundary ` | :doc:`box ` | :doc:`change\_box ` | :doc:`clear ` | ++-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ +| :doc:`comm\_modify ` | :doc:`comm\_style ` | :doc:`compute ` | :doc:`compute\_modify ` | :doc:`create\_atoms ` | :doc:`create\_bonds ` | ++-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ +| :doc:`create\_box ` | :doc:`delete\_atoms ` | :doc:`delete\_bonds ` | :doc:`dielectric ` | :doc:`dihedral\_coeff ` | :doc:`dihedral\_style ` | ++-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ +| :doc:`dimension ` | :doc:`displace\_atoms ` | :doc:`dump ` | :doc:`dump adios ` | :doc:`dump image ` | :doc:`dump movie ` | ++-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ +| :doc:`dump netcdf ` | :doc:`dump netcdf/mpiio ` | :doc:`dump vtk ` | :doc:`dump\_modify ` | :doc:`dynamical\_matrix ` | :doc:`echo ` | ++-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ +| :doc:`fix ` | :doc:`fix\_modify ` | :doc:`group ` | :doc:`group2ndx ` | :doc:`hyper ` | :doc:`if ` | ++-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ +| :doc:`info ` | :doc:`improper\_coeff ` | :doc:`improper\_style ` | :doc:`include ` | :doc:`jump ` | :doc:`kim\_init ` | ++-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ +| :doc:`kim\_interactions ` | :doc:`kim\_query ` | :doc:`kspace\_modify ` | :doc:`kspace\_style ` | :doc:`label

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+(\epsilon_{ia}^{-1/\mu}, \epsilon_{ib}^{-1/\mu}, \epsilon_{ic}^{-1/\mu})$ +be given by the relative well depths (dimensionless energy scales inversely proportional to the well-depths of the respective orthogonal configurations of the interacting molecules). The $\chi$ orientation-dependent energy based on the user-specified @@ -62,8 +62,8 @@ $$ \hat{\mathbf{r}}_{12} = { \mathbf{r}_{12} } / |\mathbf{r}_{12}|, $$ and -$$ \mathbf{B}_{12} = \mathbf{A}_1^T \mathbf{E}_1^2 \mathbf{A}_1 + -\mathbf{A}_2^T \mathbf{E}_2^2 \mathbf{A}_2 = \mathbf{B}_1 + +$$ \mathbf{B}_{12} = \mathbf{A}_1^T \mathbf{E}_1 \mathbf{A}_1 + +\mathbf{A}_2^T \mathbf{E}_2 \mathbf{A}_2 = \mathbf{B}_1 + \mathbf{B}_2. $$ Here, we use the distance of closest approach approximation given by the -- GitLab From 3017f78e2eda30e4ae91d80627b4cb143448614e Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Fri, 18 Oct 2019 03:22:41 -0700 Subject: [PATCH 407/487] Adding -std=c++11 specifier to Intel Makefiles --- src/MAKE/OPTIONS/Makefile.intel_coprocessor | 4 ++-- src/MAKE/OPTIONS/Makefile.intel_cpu | 4 ++-- src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi | 4 ++-- src/MAKE/OPTIONS/Makefile.intel_cpu_mpich | 4 ++-- src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi | 4 ++-- src/MAKE/OPTIONS/Makefile.knl | 4 ++-- 6 files changed, 12 insertions(+), 12 deletions(-) diff --git a/src/MAKE/OPTIONS/Makefile.intel_coprocessor b/src/MAKE/OPTIONS/Makefile.intel_coprocessor index 75e4d89170..44f5c99f70 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_coprocessor +++ b/src/MAKE/OPTIONS/Makefile.intel_coprocessor @@ -6,7 +6,7 @@ SHELL = /bin/sh # compiler/linker settings # specify flags and libraries needed for your compiler -CC = mpiicpc +CC = mpiicpc -std=c++11 MIC_OPT = -qoffload-option,mic,compiler,"-fp-model fast=2 -mGLOB_default_function_attrs=\"gather_scatter_loop_unroll=4\"" CCFLAGS = -g -O3 -qopenmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64 \ -xHost -fno-alias -ansi-alias -restrict -DLMP_INTEL_USELRT \ @@ -14,7 +14,7 @@ CCFLAGS = -g -O3 -qopenmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64 \ SHFLAGS = -fPIC DEPFLAGS = -M -LINK = mpiicpc +LINK = mpiicpc -std=c++11 LINKFLAGS = -g -O3 -xHost -qopenmp -qoffload LIB = -ltbbmalloc SIZE = size diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu b/src/MAKE/OPTIONS/Makefile.intel_cpu index 57e25e30cd..f52b4f3029 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu @@ -6,7 +6,7 @@ SHELL = /bin/sh # compiler/linker settings # specify flags and libraries needed for your compiler -CC = mpiicpc +CC = mpiicpc -std=c++11 OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \ -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -ansi-alias -restrict \ @@ -15,7 +15,7 @@ CCFLAGS = -qopenmp -qno-offload -ansi-alias -restrict \ SHFLAGS = -fPIC DEPFLAGS = -M -LINK = mpiicpc +LINK = mpiicpc -std=c++11 LINKFLAGS = -qopenmp $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/ LIB = -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core SIZE = size diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi index 1731203cb0..07d720a592 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi @@ -6,7 +6,7 @@ SHELL = /bin/sh # compiler/linker settings # specify flags and libraries needed for your compiler -CC = mpiicpc +CC = mpiicpc -std=c++11 OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \ -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -ansi-alias -restrict \ @@ -15,7 +15,7 @@ CCFLAGS = -qopenmp -qno-offload -ansi-alias -restrict \ SHFLAGS = -fPIC DEPFLAGS = -M -LINK = mpiicpc +LINK = mpiicpc -std=c++11 LINKFLAGS = -qopenmp $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/ LIB = -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core SIZE = size diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich index 9419537006..51cf975e5c 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich @@ -6,7 +6,7 @@ SHELL = /bin/sh # compiler/linker settings # specify flags and libraries needed for your compiler -CC = mpicxx -cxx=icc +CC = mpicxx -cxx=icc -std=c++11 OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \ -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -ansi-alias -restrict \ @@ -15,7 +15,7 @@ CCFLAGS = -qopenmp -qno-offload -ansi-alias -restrict \ SHFLAGS = -fPIC DEPFLAGS = -M -LINK = mpicxx -cxx=icc +LINK = mpicxx -cxx=icc -std=c++11 LINKFLAGS = -qopenmp $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/ LIB = -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core SIZE = size diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi index c983943f5e..342637a460 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi @@ -7,7 +7,7 @@ SHELL = /bin/sh # specify flags and libraries needed for your compiler export OMPI_CXX = icc -CC = mpicxx +CC = mpicxx -std=c++11 OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \ -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -ansi-alias -restrict \ @@ -16,7 +16,7 @@ CCFLAGS = -qopenmp -qno-offload -ansi-alias -restrict \ SHFLAGS = -fPIC DEPFLAGS = -M -LINK = mpicxx +LINK = mpicxx -std=c++11 LINKFLAGS = -qopenmp $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/ LIB = -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core SIZE = size diff --git a/src/MAKE/OPTIONS/Makefile.knl b/src/MAKE/OPTIONS/Makefile.knl index a361e9e258..ab1b756a67 100644 --- a/src/MAKE/OPTIONS/Makefile.knl +++ b/src/MAKE/OPTIONS/Makefile.knl @@ -6,7 +6,7 @@ SHELL = /bin/sh # compiler/linker settings # specify flags and libraries needed for your compiler -CC = mpiicpc +CC = mpiicpc -std=c++11 OPTFLAGS = -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits CCFLAGS = -qopenmp -qno-offload -ansi-alias -restrict \ -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \ @@ -14,7 +14,7 @@ CCFLAGS = -qopenmp -qno-offload -ansi-alias -restrict \ SHFLAGS = -fPIC DEPFLAGS = -M -LINK = mpiicpc +LINK = mpiicpc -std=c++11 LINKFLAGS = -qopenmp $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/ LIB = -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core SIZE = size -- GitLab From dcb1b6500b3ff9472a3d94ec4bf19efeb57a535a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Oct 2019 05:34:27 -0400 Subject: [PATCH 408/487] allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes --- src/GRANULAR/fix_pour.cpp | 18 +++++------------- src/PERI/compute_damage_atom.cpp | 6 ++---- src/PERI/compute_dilatation_atom.cpp | 13 +++++-------- src/PERI/compute_plasticity_atom.cpp | 6 ++---- src/PERI/pair_peri_eps.cpp | 6 +++--- src/PERI/pair_peri_lps.cpp | 6 +++--- src/PERI/pair_peri_pmb.cpp | 6 +++--- src/PERI/pair_peri_ves.cpp | 6 +++--- src/RIGID/fix_shake.cpp | 6 +++--- src/USER-MISC/fix_bond_react.cpp | 2 +- src/USER-OMP/pair_reaxc_omp.cpp | 7 ++++--- src/USER-REAXC/pair_reaxc.cpp | 11 +++++------ src/modify.cpp | 2 +- 13 files changed, 40 insertions(+), 55 deletions(-) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index b62b630be5..282f055ce7 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -180,11 +180,8 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) : // grav = gravity in distance/time^2 units // assume grav = -magnitude at this point, enforce in init() - int ifix; - for (ifix = 0; ifix < modify->nfix; ifix++) - if (utils::strmatch(modify->fix[ifix]->style,"^gravity")) break; - - if (ifix == modify->nfix) + int ifix = modify->find_fix_by_style("^gravity"); + if (ifix == -1) error->all(FLERR,"No fix gravity defined for fix pour"); grav = - ((FixGravity *) modify->fix[ifix])->magnitude * force->ftm2v; @@ -309,17 +306,12 @@ void FixPour::init() if (domain->triclinic) error->all(FLERR,"Cannot use fix pour with triclinic box"); - // insure gravity fix exists + // insure gravity fix (still) exists // for 3d must point in -z, for 2d must point in -y // else insertion cannot work - int ifix; - for (ifix = 0; ifix < modify->nfix; ifix++) { - if (strcmp(modify->fix[ifix]->style,"gravity") == 0) break; - if (strcmp(modify->fix[ifix]->style,"gravity/omp") == 0) break; - if (strstr(modify->fix[ifix]->style,"gravity/kk") != NULL) break; - } - if (ifix == modify->nfix) + int ifix = modify->find_fix_by_style("^gravity"); + if (ifix == -1) error->all(FLERR,"No fix gravity defined for fix pour"); double xgrav = ((FixGravity *) modify->fix[ifix])->xgrav; diff --git a/src/PERI/compute_damage_atom.cpp b/src/PERI/compute_damage_atom.cpp index 230b766725..8bea52f1cf 100644 --- a/src/PERI/compute_damage_atom.cpp +++ b/src/PERI/compute_damage_atom.cpp @@ -59,11 +59,9 @@ void ComputeDamageAtom::init() // find associated PERI_NEIGH fix that must exist - ifix_peri = -1; - for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i; + ifix_peri = modify->find_fix_by_style("PERI_NEIGH"); if (ifix_peri == -1) - error->all(FLERR,"Compute damage/atom requires peridynamic potential"); + error->all(FLERR,"Compute damage/atom requires a peridynamic potential"); } /* ---------------------------------------------------------------------- */ diff --git a/src/PERI/compute_dilatation_atom.cpp b/src/PERI/compute_dilatation_atom.cpp index 095f619838..65a25cda03 100644 --- a/src/PERI/compute_dilatation_atom.cpp +++ b/src/PERI/compute_dilatation_atom.cpp @@ -66,10 +66,10 @@ void ComputeDilatationAtom::init() // check PD pair style isPMB = isLPS = isVES = isEPS = 0; - if (force->pair_match("peri/pmb",1)) isPMB = 1; - if (force->pair_match("peri/lps",1)) isLPS = 1; - if (force->pair_match("peri/ves",1)) isVES = 1; - if (force->pair_match("peri/eps",1)) isEPS = 1; + if (force->pair_match("^peri/pmb",0)) isPMB = 1; + if (force->pair_match("^peri/lps",0)) isLPS = 1; + if (force->pair_match("^peri/ves",0)) isVES = 1; + if (force->pair_match("^peri/eps",0)) isEPS = 1; if (isPMB) error->all(FLERR,"Compute dilatation/atom cannot be used " @@ -77,10 +77,7 @@ void ComputeDilatationAtom::init() // find associated PERI_NEIGH fix that must exist - int ifix_peri = -1; - for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i; - if (ifix_peri == -1) + if (modify->find_fix_by_style("^PERI_NEIGH") == -1) error->all(FLERR,"Compute dilatation/atom requires Peridynamic pair style"); } diff --git a/src/PERI/compute_plasticity_atom.cpp b/src/PERI/compute_plasticity_atom.cpp index e312630b62..d90e211506 100644 --- a/src/PERI/compute_plasticity_atom.cpp +++ b/src/PERI/compute_plasticity_atom.cpp @@ -66,11 +66,9 @@ void ComputePlasticityAtom::init() // find associated PERI_NEIGH fix that must exist - ifix_peri = -1; - for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i; + ifix_peri = modify->find_fix_by_style("^PERI_NEIGH"); if (ifix_peri == -1) - error->all(FLERR,"Compute plasticity/atom requires Peridynamic pair style"); + error->all(FLERR,"Compute plasticity/atom requires a Peridynamics pair style"); } /* ---------------------------------------------------------------------- */ diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp index 2579a9b75a..51ffea9f86 100644 --- a/src/PERI/pair_peri_eps.cpp +++ b/src/PERI/pair_peri_eps.cpp @@ -524,9 +524,9 @@ void PairPeriEPS::init_style() // find associated PERI_NEIGH fix that must exist // could have changed locations in fix list since created - for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i; - if (ifix_peri == -1) error->all(FLERR,"Fix peri neigh does not exist"); + ifix_peri = modify->find_fix_by_style("^PERI_NEIGH"); + if (ifix_peri == -1) + error->all(FLERR,"Fix peri neigh does not exist"); neighbor->request(this,instance_me); } diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp index f32ce5fb1c..79f8df7c90 100644 --- a/src/PERI/pair_peri_lps.cpp +++ b/src/PERI/pair_peri_lps.cpp @@ -450,9 +450,9 @@ void PairPeriLPS::init_style() // find associated PERI_NEIGH fix that must exist // could have changed locations in fix list since created - for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i; - if (ifix_peri == -1) error->all(FLERR,"Fix peri neigh does not exist"); + ifix_peri = modify->find_fix_by_style("^PERI_NEIGH"); + if (ifix_peri == -1) + error->all(FLERR,"Fix peri neigh does not exist"); neighbor->request(this,instance_me); } diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp index ceab40d88d..bdd421cc7b 100644 --- a/src/PERI/pair_peri_pmb.cpp +++ b/src/PERI/pair_peri_pmb.cpp @@ -380,9 +380,9 @@ void PairPeriPMB::init_style() // find associated PERI_NEIGH fix that must exist // could have changed locations in fix list since created - for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i; - if (ifix_peri == -1) error->all(FLERR,"Fix peri neigh does not exist"); + ifix_peri = modify->find_fix_by_style("^PERI_NEIGH"); + if (ifix_peri == -1) + error->all(FLERR,"Fix peri neigh does not exist"); neighbor->request(this,instance_me); } diff --git a/src/PERI/pair_peri_ves.cpp b/src/PERI/pair_peri_ves.cpp index bd1eaa5fd2..1286f88faf 100644 --- a/src/PERI/pair_peri_ves.cpp +++ b/src/PERI/pair_peri_ves.cpp @@ -506,9 +506,9 @@ void PairPeriVES::init_style() // find associated PERI_NEIGH fix that must exist // could have changed locations in fix list since created - for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"PERI_NEIGH") == 0) ifix_peri = i; - if (ifix_peri == -1) error->all(FLERR,"Fix peri neigh does not exist"); + ifix_peri = modify->find_fix_by_style("^PERI_NEIGH"); + if (ifix_peri == -1) + error->all(FLERR,"Fix peri neigh does not exist"); neighbor->request(this,instance_me); } diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 48a08118c5..054985ba72 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -32,6 +32,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -360,9 +361,8 @@ void FixShake::init() // could have changed locations in fix list since created // set ptrs to rRESPA variables - if (strstr(update->integrate_style,"respa")) { - for (i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"RESPA") == 0) ifix_respa = i; + if (utils::strmatch(update->integrate_style,"^respa")) { + ifix_respa = modify->find_fix_by_style("^RESPA"); nlevels_respa = ((Respa *) update->integrate)->nlevels; loop_respa = ((Respa *) update->integrate)->loop; step_respa = ((Respa *) update->integrate)->step; diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index a3d7979a56..e4acbf1700 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -113,7 +113,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : master_group = (char *) "bond_react_MASTER_group"; // by using fixed group names, only one instance of fix bond/react is allowed. - if (modify->find_fix_by_style("bond/react") != -1) + if (modify->find_fix_by_style("^bond/react") != -1) error->all(FLERR,"Only one instance of fix bond/react allowed at a time"); // let's find number of reactions specified diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp index aedd438066..fa6e8f54e5 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/USER-OMP/pair_reaxc_omp.cpp @@ -325,9 +325,10 @@ void PairReaxCOMP::init_style( ) // firstwarn = 1; - int iqeq = modify->find_fix_by_style("qeq/reax/omp"); - if (iqeq < 0 && qeqflag == 1) - error->all(FLERR,"Pair reax/c/omp requires use of fix qeq/reax/omp"); + bool have_qeq = ((modify->find_fix_by_style("^qeq/reax") != -1) + || (modify->find_fix_by_style("^qeq/shielded") != -1)); + if (!have_qeq && qeqflag == 1) + error->all(FLERR,"Pair reax/c requires use of fix qeq/reax or qeq/shielded"); system->n = atom->nlocal; // my atoms system->N = atom->nlocal + atom->nghost; // mine + ghosts diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index 959405576e..28f9a193c4 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -39,6 +39,7 @@ #include "citeme.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "reaxc_defs.h" #include "reaxc_types.h" @@ -372,12 +373,10 @@ void PairReaxC::init_style( ) // firstwarn = 1; - int iqeq; - for (iqeq = 0; iqeq < modify->nfix; iqeq++) - if (strstr(modify->fix[iqeq]->style,"qeq/reax") - || strstr(modify->fix[iqeq]->style,"qeq/shielded")) break; - if (iqeq == modify->nfix && qeqflag == 1) - error->all(FLERR,"Pair reax/c requires use of fix qeq/reax"); + bool have_qeq = ((modify->find_fix_by_style("^qeq/reax") != -1) + || (modify->find_fix_by_style("^qeq/shielded") != -1)); + if (!have_qeq && qeqflag == 1) + error->all(FLERR,"Pair reax/c requires use of fix qeq/reax or qeq/shielded"); system->n = atom->nlocal; // my atoms system->N = atom->nlocal + atom->nghost; // mine + ghosts diff --git a/src/modify.cpp b/src/modify.cpp index 109571d531..0e976b1d97 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -1029,7 +1029,7 @@ int Modify::find_fix_by_style(const char *style) { int ifix; for (ifix = 0; ifix < nfix; ifix++) - if (strcmp(style,fix[ifix]->style) == 0) break; + if (utils::strmatch(fix[ifix]->style,style)) break; if (ifix == nfix) return -1; return ifix; } -- GitLab From dee631878d0f7c0255d7af72c0e5461ae0fae60e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Oct 2019 07:13:42 -0400 Subject: [PATCH 409/487] refactoring of SPIN pair class initialization to increase code reuse --- src/SPIN/pair_spin.cpp | 38 +++++++++++----- src/SPIN/pair_spin.h | 1 + src/SPIN/pair_spin_dipole_cut.cpp | 73 ++++-------------------------- src/SPIN/pair_spin_dipole_cut.h | 10 ++-- src/SPIN/pair_spin_dipole_long.cpp | 51 ++------------------- src/SPIN/pair_spin_dipole_long.h | 9 ++-- src/SPIN/pair_spin_dmi.cpp | 57 +---------------------- src/SPIN/pair_spin_dmi.h | 6 +-- src/SPIN/pair_spin_exchange.cpp | 57 +---------------------- src/SPIN/pair_spin_exchange.h | 6 +-- src/SPIN/pair_spin_magelec.cpp | 55 +--------------------- src/SPIN/pair_spin_magelec.h | 6 +-- src/SPIN/pair_spin_neel.cpp | 56 +---------------------- src/SPIN/pair_spin_neel.h | 7 +-- 14 files changed, 57 insertions(+), 375 deletions(-) diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index fef247c09b..d956729e60 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -24,13 +24,17 @@ #include "pair_spin.h" #include #include "atom.h" +#include "comm.h" #include "error.h" #include "fix.h" #include "force.h" #include "math_const.h" #include "modify.h" +#include "neighbor.h" +#include "neigh_request.h" #include "pair.h" #include "update.h" +#include "fix_nve_spin.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -41,7 +45,9 @@ PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp) { hbar = force->hplanck/MY_2PI; single_enable = 0; + respa_enable = 0; no_virial_fdotr_compute = 1; + lattice_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -57,11 +63,10 @@ void PairSpin::settings(int narg, char **/*arg*/) if (narg < 1 || narg > 2) error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); - // pair/spin need the metal unit style + // pair spin/* need the metal unit style if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"pair/spin style requires metal units"); - + error->all(FLERR,"Spin pair styles require metal units"); } /* ---------------------------------------------------------------------- @@ -73,13 +78,24 @@ void PairSpin::init_style() if (!atom->sp_flag) error->all(FLERR,"Pair spin requires atom/spin style"); - // checking if nve/spin is a listed fix + // checking if nve/spin or neb/spin is a listed fix + + bool have_fix = ((modify->find_fix_by_style("^nve/spin") != -1) + || (modify->find_fix_by_style("^neb/spin") != -1)); + + if (!have_fix && (comm->me == 0)) + error->warning(FLERR,"Using spin pair style without nve/spin or neb/spin"); + + // need a full neighbor list + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + + // get the lattice_flag from nve/spin + + int ifix = modify->find_fix_by_style("^nve/spin"); + if (ifix >=0) + lattice_flag = ((FixNVESpin *) modify->fix[ifix])->lattice_flag; - int ifix = 0; - while (ifix < modify->nfix) { - if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; - ifix++; - } - if (ifix == modify->nfix) - error->all(FLERR,"pair/spin style requires nve/spin"); } diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 3a909e1d13..0111814c72 100644 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -34,6 +34,7 @@ friend class FixNVESpin; protected: double hbar; // Planck constant (eV.ps.rad-1) + int lattice_flag; // flag for mech force computation virtual void allocate() {} }; diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index ebcc59d499..bc858b6a3c 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -27,11 +27,8 @@ #include #include "atom.h" #include "comm.h" -#include "neighbor.h" #include "neigh_list.h" -#include "neigh_request.h" #include "fix.h" -#include "fix_nve_spin.h" #include "force.h" #include "math_const.h" #include "memory.h" @@ -45,22 +42,16 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairSpinDipoleCut::PairSpinDipoleCut(LAMMPS *lmp) : PairSpin(lmp), -lockfixnvespin(NULL) +PairSpinDipoleCut::PairSpinDipoleCut(LAMMPS *lmp) : PairSpin(lmp) { - single_enable = 0; spinflag = 1; - respa_enable = 0; - no_virial_fdotr_compute = 1; - lattice_flag = 0; - - hbar = force->hplanck/MY_2PI; // eV/(rad.THz) - mub = 9.274e-4; // in A.Ang^2 - mu_0 = 785.15; // in eV/Ang/A^2 - mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3 - //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV - mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz + hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + mub = 9.274e-4; // in A.Ang^2 + mu_0 = 785.15; // in eV/Ang/A^2 + mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3 + //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV + mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz } /* ---------------------------------------------------------------------- @@ -82,14 +73,7 @@ PairSpinDipoleCut::~PairSpinDipoleCut() void PairSpinDipoleCut::settings(int narg, char **arg) { - if (narg < 1 || narg > 2) - error->all(FLERR,"Incorrect args in pair_style command"); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); - - if (!atom->sp) - error->all(FLERR,"Pair/spin style requires atom attribute sp"); + PairSpin::settings(narg,arg); cut_spin_long_global = force->numeric(FLERR,arg[0]); @@ -137,43 +121,6 @@ void PairSpinDipoleCut::coeff(int narg, char **arg) if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairSpinDipoleCut::init_style() -{ - if (!atom->sp_flag) - error->all(FLERR,"Pair spin requires atom/spin style"); - - // need a full neighbor list - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - - // checking if nve/spin or neb/spin are a listed fix - - int ifix = 0; - while (ifix < modify->nfix) { - if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; - if (strcmp(modify->fix[ifix]->style,"neb/spin") == 0) break; - ifix++; - } - if ((ifix == modify->nfix) && (comm->me == 0)) - error->warning(FLERR,"Using pair/spin style without nve/spin or neb/spin"); - - // get the lattice_flag from nve/spin - - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { - lockfixnvespin = (FixNVESpin *) modify->fix[i]; - lattice_flag = lockfixnvespin->lattice_flag; - } - } - -} - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ @@ -410,7 +357,7 @@ void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3]) compute dipolar interaction between spins i and j ------------------------------------------------------------------------- */ -void PairSpinDipoleCut::compute_dipolar(int i, int j, double eij[3], +void PairSpinDipoleCut::compute_dipolar(int /* i */, int /* j */, double eij[3], double fmi[3], double spi[4], double spj[4], double r3inv) { double sjdotr; @@ -430,7 +377,7 @@ void PairSpinDipoleCut::compute_dipolar(int i, int j, double eij[3], atom i and atom j ------------------------------------------------------------------------- */ -void PairSpinDipoleCut::compute_dipolar_mech(int i, int j, double eij[3], +void PairSpinDipoleCut::compute_dipolar_mech(int /* i */, int /* j */, double eij[3], double fi[3], double spi[3], double spj[3], double r2inv) { double sisj,sieij,sjeij; diff --git a/src/SPIN/pair_spin_dipole_cut.h b/src/SPIN/pair_spin_dipole_cut.h index 77e452b179..f9159a629f 100644 --- a/src/SPIN/pair_spin_dipole_cut.h +++ b/src/SPIN/pair_spin_dipole_cut.h @@ -29,12 +29,11 @@ class PairSpinDipoleCut : public PairSpin { double cut_coul; double **sigma; - PairSpinDipoleCut(class LAMMPS *); - ~PairSpinDipoleCut(); + PairSpinDipoleCut(LAMMPS *); + virtual ~PairSpinDipoleCut(); void settings(int, char **); void coeff(int, char **); double init_one(int, int); - void init_style(); void *extract(const char *, int &); void compute(int, int); @@ -53,7 +52,7 @@ class PairSpinDipoleCut : public PairSpin { double cut_spin_long_global; // global long cutoff distance protected: - double hbar; // reduced Planck's constant + double hbar; // reduced Planck's constant double mub; // Bohr's magneton double mu_0; // vacuum permeability double mub2mu0; // prefactor for mech force @@ -64,9 +63,6 @@ class PairSpinDipoleCut : public PairSpin { double g_ewald; int ewald_order; - int lattice_flag; // flag for mech force computation - class FixNVESpin *lockfixnvespin; // ptr for setups - void allocate(); }; diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index bb42fb70b4..73e04c3e4f 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -22,11 +22,8 @@ #include #include "atom.h" #include "comm.h" -#include "neighbor.h" #include "neigh_list.h" -#include "neigh_request.h" #include "fix.h" -#include "fix_nve_spin.h" #include "force.h" #include "kspace.h" #include "math_const.h" @@ -35,7 +32,6 @@ #include "error.h" #include "update.h" - using namespace LAMMPS_NS; using namespace MathConst; @@ -49,14 +45,9 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairSpinDipoleLong::PairSpinDipoleLong(LAMMPS *lmp) : PairSpin(lmp), -lockfixnvespin(NULL) +PairSpinDipoleLong::PairSpinDipoleLong(LAMMPS *lmp) : PairSpin(lmp) { - single_enable = 0; ewaldflag = pppmflag = spinflag = 1; - respa_enable = 0; - no_virial_fdotr_compute = 1; - lattice_flag = 0; hbar = force->hplanck/MY_2PI; // eV/(rad.THz) mub = 9.274e-4; // in A.Ang^2 @@ -86,11 +77,7 @@ PairSpinDipoleLong::~PairSpinDipoleLong() void PairSpinDipoleLong::settings(int narg, char **arg) { - if (narg < 1 || narg > 2) - error->all(FLERR,"Incorrect args in pair_style command"); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); + PairSpin::settings(narg,arg); cut_spin_long_global = force->numeric(FLERR,arg[0]); @@ -106,7 +93,6 @@ void PairSpinDipoleLong::settings(int narg, char **arg) } } } - } /* ---------------------------------------------------------------------- @@ -144,34 +130,7 @@ void PairSpinDipoleLong::coeff(int narg, char **arg) void PairSpinDipoleLong::init_style() { - if (!atom->sp_flag) - error->all(FLERR,"Pair spin requires atom/spin style"); - - // need a full neighbor list - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - - // checking if nve/spin or neb/spin are a listed fix - - int ifix = 0; - while (ifix < modify->nfix) { - if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; - if (strcmp(modify->fix[ifix]->style,"neb/spin") == 0) break; - ifix++; - } - if ((ifix == modify->nfix) && (comm->me == 0)) - error->warning(FLERR,"Using pair/spin style without nve/spin or neb/spin"); - - // get the lattice_flag from nve/spin - - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { - lockfixnvespin = (FixNVESpin *) modify->fix[i]; - lattice_flag = lockfixnvespin->lattice_flag; - } - } + PairSpin::init_style(); // insure use of KSpace long-range solver, set g_ewald @@ -468,7 +427,7 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3]) compute dipolar interaction between spins i and j ------------------------------------------------------------------------- */ -void PairSpinDipoleLong::compute_long(int i, int j, double eij[3], +void PairSpinDipoleLong::compute_long(int /* i */, int /* j */, double eij[3], double bij[4], double fmi[3], double spi[4], double spj[4]) { double sjeij,pre; @@ -491,7 +450,7 @@ void PairSpinDipoleLong::compute_long(int i, int j, double eij[3], atom i and atom j ------------------------------------------------------------------------- */ -void PairSpinDipoleLong::compute_long_mech(int i, int j, double eij[3], +void PairSpinDipoleLong::compute_long_mech(int /* i */, int /* j */, double eij[3], double bij[4], double fi[3], double spi[3], double spj[3]) { double sisj,sieij,sjeij,b2,b3; diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h index 6a05f56032..1997cbbc55 100644 --- a/src/SPIN/pair_spin_dipole_long.h +++ b/src/SPIN/pair_spin_dipole_long.h @@ -29,12 +29,12 @@ class PairSpinDipoleLong : public PairSpin { double cut_coul; double **sigma; - PairSpinDipoleLong(class LAMMPS *); - ~PairSpinDipoleLong(); + PairSpinDipoleLong(LAMMPS *); + virtual ~PairSpinDipoleLong(); void settings(int, char **); void coeff(int, char **); - double init_one(int, int); void init_style(); + double init_one(int, int); void *extract(const char *, int &); void compute(int, int); @@ -64,9 +64,6 @@ class PairSpinDipoleLong : public PairSpin { double g_ewald; int ewald_order; - int lattice_flag; // flag for mech force computation - class FixNVESpin *lockfixnvespin; // ptr for setups - void allocate(); }; diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 3fee84d5fc..64d61fe8ff 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -30,10 +30,7 @@ #include "error.h" #include "force.h" #include "fix.h" -#include "fix_nve_spin.h" -#include "neighbor.h" #include "neigh_list.h" -#include "neigh_request.h" #include "memory.h" #include "modify.h" #include "update.h" @@ -42,16 +39,6 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairSpinDmi::PairSpinDmi(LAMMPS *lmp) : PairSpin(lmp), -lockfixnvespin(NULL) -{ - single_enable = 0; - no_virial_fdotr_compute = 1; - lattice_flag = 0; -} - -/* ---------------------------------------------------------------------- */ - PairSpinDmi::~PairSpinDmi() { if (allocated) { @@ -74,11 +61,7 @@ PairSpinDmi::~PairSpinDmi() void PairSpinDmi::settings(int narg, char **arg) { - if (narg < 1 || narg > 2) - error->all(FLERR,"Incorrect number of args in pair/spin/dmi command"); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); + PairSpin::settings(narg,arg); cut_spin_dmi_global = force->numeric(FLERR,arg[0]); @@ -144,44 +127,6 @@ void PairSpinDmi::coeff(int narg, char **arg) } if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairSpinDmi::init_style() -{ - if (!atom->sp_flag) - error->all(FLERR,"Pair spin requires atom/spin style"); - - // need a full neighbor list - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - - // checking if nve/spin is a listed fix - - int ifix = 0; - while (ifix < modify->nfix) { - if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; - if (strcmp(modify->fix[ifix]->style,"neb/spin") == 0) break; - ifix++; - } - if ((ifix == modify->nfix) && (comm->me == 0)) - error->warning(FLERR,"Using pair/spin style without nve/spin or neb/spin"); - - // get the lattice_flag from nve/spin - - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { - lockfixnvespin = (FixNVESpin *) modify->fix[i]; - lattice_flag = lockfixnvespin->lattice_flag; - } - } - } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index 68e42e879d..ac2aa387b3 100644 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -26,11 +26,10 @@ namespace LAMMPS_NS { class PairSpinDmi : public PairSpin { public: - PairSpinDmi(class LAMMPS *); + PairSpinDmi(LAMMPS *lmp) : PairSpin(lmp) {} virtual ~PairSpinDmi(); void settings(int, char **); void coeff(int, char **); - void init_style(); double init_one(int, int); void *extract(const char *, int &); @@ -53,9 +52,6 @@ class PairSpinDmi : public PairSpin { double **vmech_dmx, **vmech_dmy, **vmech_dmz; // dmi mech direction double **cut_spin_dmi; // cutoff distance dmi - int lattice_flag; // flag for mech force computation - class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups - void allocate(); }; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 7a54eba9d7..8bb4dff190 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -29,11 +29,8 @@ #include "comm.h" #include "error.h" #include "fix.h" -#include "fix_nve_spin.h" #include "force.h" -#include "neighbor.h" #include "neigh_list.h" -#include "neigh_request.h" #include "memory.h" #include "modify.h" #include "update.h" @@ -42,16 +39,6 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : PairSpin(lmp), -lockfixnvespin(NULL) -{ - single_enable = 0; - no_virial_fdotr_compute = 1; - lattice_flag = 0; -} - -/* ---------------------------------------------------------------------- */ - PairSpinExchange::~PairSpinExchange() { if (allocated) { @@ -71,11 +58,7 @@ PairSpinExchange::~PairSpinExchange() void PairSpinExchange::settings(int narg, char **arg) { - if (narg < 1 || narg > 7) - error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); + PairSpin::settings(narg,arg); cut_spin_exchange_global = force->numeric(FLERR,arg[0]); @@ -89,7 +72,6 @@ void PairSpinExchange::settings(int narg, char **arg) cut_spin_exchange[i][j] = cut_spin_exchange_global; } } - } /* ---------------------------------------------------------------------- @@ -134,43 +116,6 @@ void PairSpinExchange::coeff(int narg, char **arg) if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairSpinExchange::init_style() -{ - if (!atom->sp_flag) - error->all(FLERR,"Pair spin requires atom/spin style"); - - // need a full neighbor list - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - - // checking if nve/spin or neb/spin are a listed fix - - int ifix = 0; - while (ifix < modify->nfix) { - if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; - if (strcmp(modify->fix[ifix]->style,"neb/spin") == 0) break; - ifix++; - } - if ((ifix == modify->nfix) && (comm->me == 0)) - error->warning(FLERR,"Using pair/spin style without nve/spin or neb/spin"); - - // get the lattice_flag from nve/spin - - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { - lockfixnvespin = (FixNVESpin *) modify->fix[i]; - lattice_flag = lockfixnvespin->lattice_flag; - } - } - -} - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index b524a513eb..5feb99210f 100644 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -26,11 +26,10 @@ namespace LAMMPS_NS { class PairSpinExchange : public PairSpin { public: - PairSpinExchange(class LAMMPS *); + PairSpinExchange(LAMMPS *lmp) : PairSpin(lmp) {} virtual ~PairSpinExchange(); void settings(int, char **); void coeff(int, char **); - void init_style(); double init_one(int, int); void *extract(const char *, int &); @@ -53,9 +52,6 @@ class PairSpinExchange : public PairSpin { double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang double **cut_spin_exchange; // cutoff distance exchange - int lattice_flag; // flag for mech force computation - class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups - void allocate(); }; diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index 6756ebc3cc..e831c33f56 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -29,11 +29,8 @@ #include "comm.h" #include "error.h" #include "fix.h" -#include "fix_nve_spin.h" #include "force.h" -#include "neighbor.h" #include "neigh_list.h" -#include "neigh_request.h" #include "memory.h" #include "modify.h" #include "update.h" @@ -42,16 +39,6 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairSpinMagelec::PairSpinMagelec(LAMMPS *lmp) : PairSpin(lmp), -lockfixnvespin(NULL) -{ - single_enable = 0; - no_virial_fdotr_compute = 1; - lattice_flag = 0; -} - -/* ---------------------------------------------------------------------- */ - PairSpinMagelec::~PairSpinMagelec() { if (allocated) { @@ -72,11 +59,8 @@ PairSpinMagelec::~PairSpinMagelec() void PairSpinMagelec::settings(int narg, char **arg) { - if (narg < 1 || narg > 2) - error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); + PairSpin::settings(narg,arg); cut_spin_magelec_global = force->numeric(FLERR,arg[0]); @@ -140,43 +124,6 @@ void PairSpinMagelec::coeff(int narg, char **arg) error->all(FLERR,"Incorrect args in pair_style command"); } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairSpinMagelec::init_style() -{ - if (!atom->sp_flag) - error->all(FLERR,"Pair spin requires atom/spin style"); - - // need a full neighbor list - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - - // checking if nve/spin is a listed fix - - int ifix = 0; - while (ifix < modify->nfix) { - if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; - if (strcmp(modify->fix[ifix]->style,"neb/spin") == 0) break; - ifix++; - } - if ((ifix == modify->nfix) && (comm->me == 0)) - error->warning(FLERR,"Using pair/spin style without nve/spin or neb/spin"); - - // get the lattice_flag from nve/spin - - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { - lockfixnvespin = (FixNVESpin *) modify->fix[i]; - lattice_flag = lockfixnvespin->lattice_flag; - } - } - -} - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h index 5e72a4c35e..b9e820b1d1 100644 --- a/src/SPIN/pair_spin_magelec.h +++ b/src/SPIN/pair_spin_magelec.h @@ -26,11 +26,10 @@ namespace LAMMPS_NS { class PairSpinMagelec : public PairSpin { public: - PairSpinMagelec(class LAMMPS *); + PairSpinMagelec(LAMMPS *lmp) : PairSpin(lmp) {} virtual ~PairSpinMagelec(); void settings(int, char **); void coeff(int, char **); - void init_style(); double init_one(int, int); void *extract(const char *, int &); @@ -52,9 +51,6 @@ class PairSpinMagelec : public PairSpin { double **v_mex, **v_mey, **v_mez; // magelec direction double **cut_spin_magelec; // magelec cutoff distance - int lattice_flag; // flag for mech force computation - class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups - void allocate(); }; diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 017682593a..13d744e8d4 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -29,11 +29,8 @@ #include "comm.h" #include "error.h" #include "fix.h" -#include "fix_nve_spin.h" #include "force.h" -#include "neighbor.h" #include "neigh_list.h" -#include "neigh_request.h" #include "memory.h" #include "modify.h" #include "update.h" @@ -42,16 +39,6 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairSpinNeel::PairSpinNeel(LAMMPS *lmp) : PairSpin(lmp), -lockfixnvespin(NULL) -{ - single_enable = 0; - no_virial_fdotr_compute = 1; - lattice_flag = 0; -} - -/* ---------------------------------------------------------------------- */ - PairSpinNeel::~PairSpinNeel() { if (allocated) { @@ -75,11 +62,7 @@ PairSpinNeel::~PairSpinNeel() void PairSpinNeel::settings(int narg, char **arg) { - if (narg < 1 || narg > 2) - error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); + PairSpin::settings(narg,arg); cut_spin_neel_global = force->numeric(FLERR,arg[0]); @@ -146,43 +129,6 @@ void PairSpinNeel::coeff(int narg, char **arg) } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairSpinNeel::init_style() -{ - if (!atom->sp_flag) - error->all(FLERR,"Pair spin requires atom/spin style"); - - // need a full neighbor list - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - - // checking if nve/spin is a listed fix - - int ifix = 0; - while (ifix < modify->nfix) { - if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; - if (strcmp(modify->fix[ifix]->style,"neb/spin") == 0) break; - ifix++; - } - if ((ifix == modify->nfix) && (comm->me == 0)) - error->warning(FLERR,"Using pair/spin style without nve/spin or neb/spin"); - - // get the lattice_flag from nve/spin - - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { - lockfixnvespin = (FixNVESpin *) modify->fix[i]; - lattice_flag = lockfixnvespin->lattice_flag; - } - } - -} - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index f60d7d2dca..796d8b53f0 100644 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -26,11 +26,10 @@ namespace LAMMPS_NS { class PairSpinNeel : public PairSpin { public: - PairSpinNeel(class LAMMPS *); + PairSpinNeel(LAMMPS *lmp) : PairSpin(lmp) {} virtual ~PairSpinNeel(); void settings(int, char **); void coeff(int, char **); - void init_style(); double init_one(int, int); void *extract(const char *, int &); @@ -57,10 +56,6 @@ class PairSpinNeel : public PairSpin { double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang double **cut_spin_neel; // cutoff distance exchange - int lattice_flag; // flag for mech force computation - class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups - - void allocate(); }; -- GitLab From f0a3628a00a8f56572e32a91502bcaec7e181366 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Oct 2019 07:14:16 -0400 Subject: [PATCH 410/487] reduce compiler warnings --- src/USER-OMP/pair_reaxc_omp.cpp | 13 +++++-------- src/USER-OMP/reaxc_forces_omp.cpp | 22 +++++++++++----------- 2 files changed, 16 insertions(+), 19 deletions(-) diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp index fa6e8f54e5..8743fb8e4a 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/USER-OMP/pair_reaxc_omp.cpp @@ -285,14 +285,13 @@ void PairReaxCOMP::compute(int eflag, int vflag) if (vflag_fdotr) virial_fdotr_compute(); -// Set internal timestep counter to that of LAMMPS + // Set internal timestep counter to that of LAMMPS data->step = update->ntimestep; Output_Results( system, control, data, &lists, out_control, mpi_data ); // populate tmpid and tmpbo arrays for fix reax/c/species - int i, j; if(fixspecies_flag) { if (system->N > nmax) { @@ -306,8 +305,8 @@ void PairReaxCOMP::compute(int eflag, int vflag) #if defined(_OPENMP) #pragma omp parallel for collapse(2) schedule(static) default(shared) #endif - for (i = 0; i < system->N; i ++) - for (j = 0; j < MAXSPECBOND; j ++) { + for (int i = 0; i < system->N; i++) + for (int j = 0; j < MAXSPECBOND; j++) { tmpbo[i][j] = 0.0; tmpid[i][j] = 0; } @@ -613,13 +612,11 @@ void PairReaxCOMP::read_reax_forces(int /* vflag */) void PairReaxCOMP::FindBond() { const double bo_cut = 0.10; - int i; #if defined(_OPENMP) -#pragma omp parallel for schedule(static) default(shared) \ - private(i) +#pragma omp parallel for schedule(static) default(shared) #endif - for (i = 0; i < system->n; i++) { + for (int i = 0; i < system->n; i++) { int j, pj, nj; double bo_tmp; bond_data *bo_ij; diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp index 971667cc2d..1bde0fb970 100644 --- a/src/USER-OMP/reaxc_forces_omp.cpp +++ b/src/USER-OMP/reaxc_forces_omp.cpp @@ -265,12 +265,12 @@ void Compute_Total_ForceOMP( reax_system *system, control_params *control, void Validate_ListsOMP(reax_system *system, storage * /*workspace*/, reax_list **lists, int step, int n, int N, int numH, MPI_Comm /*comm*/) { - int i, comp, Hindex; + int comp, Hindex; reax_list *bonds, *hbonds; double saferzone = system->saferzone; #if defined(_OPENMP) -#pragma omp parallel default(shared) private(i, comp, Hindex) +#pragma omp parallel default(shared) private(comp,Hindex) #endif { @@ -281,7 +281,7 @@ void Validate_ListsOMP(reax_system *system, storage * /*workspace*/, reax_list * #if defined(_OPENMP) #pragma omp for schedule(guided) #endif - for( i = 0; i < N; ++i ) { + for(int i = 0; i < N; ++i ) { system->my_atoms[i].num_bonds = MAX(Num_Entries(i,bonds)*2, MIN_BONDS); if (i < N-1) @@ -305,7 +305,7 @@ void Validate_ListsOMP(reax_system *system, storage * /*workspace*/, reax_list * #if defined(_OPENMP) #pragma omp for schedule(guided) #endif - for( i = 0; i < n; ++i ) { + for(int i = 0; i < n; ++i ) { Hindex = system->my_atoms[i].Hindex; if (Hindex > -1) { system->my_atoms[i].num_hbonds = @@ -338,7 +338,7 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, startTimeBase = MPI_Wtime(); #endif - int i, j, pj; + int j, pj; int start_i, end_i; int type_i, type_j; int ihb, jhb, ihb_top, jhb_top; @@ -367,7 +367,7 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, #if defined(_OPENMP) #pragma omp parallel default(shared) \ - private(i, atom_i, type_i, start_i, end_i, sbp_i, btop_i, ihb, ihb_top, \ + private(atom_i, type_i, start_i, end_i, sbp_i, btop_i, ihb, ihb_top, \ j, atom_j, type_j, pj, sbp_j, nbr_pj, jhb, twbp) #endif { @@ -382,9 +382,9 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, long totalReductionSize = system->N * nthreads; #if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) reduction(+ : num_bonds) +#pragma omp for schedule(dynamic,50) reduction(+:num_bonds) #endif - for (i = 0; i < system->N; ++i) { + for (int i = 0; i < system->N; ++i) { atom_i = &(system->my_atoms[i]); type_i = atom_i->type; sbp_i = &(system->reax_param.sbp[type_i]); @@ -490,7 +490,7 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, #if defined(_OPENMP) #pragma omp for schedule(dynamic,50) #endif - for(i=0; iN; i++) + for(int i=0; iN; i++) for(int t=0; tN + i; workspace->dDeltap_self[i][0] += tmp_ddelta[indx][0]; @@ -506,7 +506,7 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, #if defined(_OPENMP) #pragma omp for schedule(dynamic,50) reduction(+ : num_hbonds) #endif - for (i = 0; i < system->n; ++i) { + for (int i = 0; i < system->n; ++i) { atom_i = &(system->my_atoms[i]); type_i = atom_i->type; sbp_i = &(system->reax_param.sbp[type_i]); @@ -572,7 +572,7 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, #if defined(_OPENMP) #pragma omp for schedule(guided) #endif - for(i=0; i Date: Fri, 18 Oct 2019 07:14:35 -0400 Subject: [PATCH 411/487] formatting and reduce compiler warnings --- src/GRANULAR/fix_wall_gran.cpp | 14 +++++--------- 1 file changed, 5 insertions(+), 9 deletions(-) diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index a6e67e06ff..c8eec53a1d 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -1143,8 +1143,7 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, a2 = a*a; knfac = normal_coeffs[0]*a; Fne = knfac*a2/Reff - TWOPI*a2*sqrt(4*coh*E/(M_PI*a)); - } - else{ + } else { knfac = E; //Hooke a = sqrt(dR); Fne = knfac*delta; @@ -1158,16 +1157,13 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz, if (damping_model == VELOCITY) { damp_normal = 1; - } - else if (damping_model == MASS_VELOCITY) { + } else if (damping_model == MASS_VELOCITY) { damp_normal = meff; - } - else if (damping_model == VISCOELASTIC) { + } else if (damping_model == VISCOELASTIC) { damp_normal = a*meff; - } - else if (damping_model == TSUJI) { + } else if (damping_model == TSUJI) { damp_normal = sqrt(meff*knfac); - } + } else damp_normal = 0.0; damp_normal_prefactor = normal_coeffs[1]*damp_normal; Fdamp = -damp_normal_prefactor*vnnr; -- GitLab From d684b705555c948f9d0d3d464ff3c119b2cefcf7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Oct 2019 15:45:25 +0200 Subject: [PATCH 412/487] reduce compiler warnings in USER-AWPMD --- lib/awpmd/ivutils/include/logexc.h | 15 ++++++--------- lib/awpmd/ivutils/include/pairhash.h | 2 +- lib/awpmd/ivutils/include/wavepacket.h | 4 ++-- lib/awpmd/systems/interact/TCP/wpmd.h | 2 +- lib/awpmd/systems/interact/TCP/wpmd_split.cpp | 11 ++++------- src/USER-AWPMD/fix_nve_awpmd.cpp | 6 +++--- src/USER-AWPMD/pair_awpmd_cut.cpp | 6 +++--- 7 files changed, 20 insertions(+), 26 deletions(-) diff --git a/lib/awpmd/ivutils/include/logexc.h b/lib/awpmd/ivutils/include/logexc.h index 400b3fb7d2..4c8364671a 100644 --- a/lib/awpmd/ivutils/include/logexc.h +++ b/lib/awpmd/ivutils/include/logexc.h @@ -43,12 +43,12 @@ enum vbLEVELS{ template struct log_exception_traits{ /// exeption level according to the vbLEVELS - static int level(const exc_t &signal){ return vblFATAL; } + static int level(const exc_t & /* signal */){ return vblFATAL; } /// the string name of exception category - static string name(const exc_t &signal){ return typeid(exc_t).name();} + static string name(const exc_t & /* signal */){ return typeid(exc_t).name();} /// adds some more explanations to the description /// default behaviour: nothing done - static exc_t add_words(const exc_t &orig, const char *words){ + static exc_t add_words(const exc_t &orig, const char * /* words */){ return orig; } }; @@ -80,7 +80,7 @@ struct log_exception_traits{ return "integer exception";*/ } /// default behaviour: nothing done - static int add_words(const int &orig, const char *words){ + static int add_words(const int &orig, const char * /* words */){ return orig; } }; @@ -90,14 +90,11 @@ template<> struct log_exception_traits{ static int level(const enum vbLEVELS &signal){ return log_exception_traits::level(signal); } static string name(const enum vbLEVELS &signal){ return log_exception_traits::name(signal); } - static enum vbLEVELS add_words(const enum vbLEVELS &orig, const char *words){ + static enum vbLEVELS add_words(const enum vbLEVELS &orig, const char * /* words */){ return orig; } }; - - - /// Logger class to control (computational) function behaviour when something requiring user attention has happened. /// message(signal,errcode, text) is used to either throw an exception or return errorcode /// At first, the the level of error is determined via log_exception_traits<>::level(signal) @@ -205,7 +202,7 @@ public: return errcode; } - virtual void log_text(int level, const char *messtype, const char *messtext){ + virtual void log_text(int /* level */, const char *messtype, const char *messtext){ if(descriptor!="") // descriptor is used as header printf("%s:\n",descriptor.c_str()); if(string(messtype)!=string("")) diff --git a/lib/awpmd/ivutils/include/pairhash.h b/lib/awpmd/ivutils/include/pairhash.h index a4eed54385..1fbc1b8b64 100644 --- a/lib/awpmd/ivutils/include/pairhash.h +++ b/lib/awpmd/ivutils/include/pairhash.h @@ -324,7 +324,7 @@ public: } //e initializes by unmanaged pointer - sqmatrix(size_t n, T *ptr):size(n){ + sqmatrix(size_t n, T * /* ptr */):size(n){ init(n); } diff --git a/lib/awpmd/ivutils/include/wavepacket.h b/lib/awpmd/ivutils/include/wavepacket.h index e24ac4e237..c4f3837022 100644 --- a/lib/awpmd/ivutils/include/wavepacket.h +++ b/lib/awpmd/ivutils/include/wavepacket.h @@ -24,7 +24,7 @@ class WavePacket; ///\en Template for v=der operation in \ref Wavepacket::int2phys_der() template struct eq_second : public binary_function { - Type operator()(const Type& _Left, const Type& _Right) const{ + Type operator()(const Type& /* _Left */, const Type& _Right) const{ return _Right; } }; @@ -32,7 +32,7 @@ struct eq_second : public binary_function { ///\en Template for v=-der operation in \ref Wavepacket::int2phys_der() template struct eq_minus_second : public binary_function { - Type operator()(const Type& _Left, const Type& _Right) const{ + Type operator()(const Type& /* _Left */, const Type& _Right) const{ return -_Right; } }; diff --git a/lib/awpmd/systems/interact/TCP/wpmd.h b/lib/awpmd/systems/interact/TCP/wpmd.h index c0132bd6e3..bcb99e2092 100644 --- a/lib/awpmd/systems/interact/TCP/wpmd.h +++ b/lib/awpmd/systems/interact/TCP/wpmd.h @@ -425,7 +425,7 @@ public: /// calculated only once based on particle tags) /// If force multiplier is zero, then the term may be omitted (energy will also be zero). /// NOW ASSIGNS BASED ON THE FIRST PAIR ONLY - pair check_part1(int s1,int icj1,int ick2, int s2=-1,int icj3=-1,int ick4=-1){ + pair check_part1(int s1,int icj1,int ick2){ int res=check_ee(s1,icj1,ick2); if(res==1){ // my term //printf(" *\n"); diff --git a/lib/awpmd/systems/interact/TCP/wpmd_split.cpp b/lib/awpmd/systems/interact/TCP/wpmd_split.cpp index 361fae1f34..691dbac91b 100644 --- a/lib/awpmd/systems/interact/TCP/wpmd_split.cpp +++ b/lib/awpmd/systems/interact/TCP/wpmd_split.cpp @@ -331,7 +331,7 @@ void AWPMD_split::get_el_forces(int flag, Vector_3P fe_x, fe_pw[ic1+k1]+=E_der[s1][indw1+8*k1+1]/(2*w*h_plank); for(int i=0;i<3;i++){ fe_x[ic1+k1][i]+= -2*real(wk.a)*E_der[s1][indw1+8*k1+2+2*i]-2*imag(wk.a)*E_der[s1][indw1+8*k1+2+2*i+1]; - fe_p[ic1+k1][i]+= (-E_der[s1][indw1+8*k1+2+2*i+1])*(m_electron/h_plank); //*(h_plank/m_electron); + fe_p[ic1+k1][i]+= (-E_der[s1][indw1+8*k1+2+2*i+1])*(m_electron/h_plank); // *(h_plank/m_electron); fe_pw[ic1+k1]+=(r[i]*E_der[s1][indw1+8*k1+2+2*i+1]/w)/h_plank; fe_w[ic1+k1]+=2*r[i]*(t*E_der[s1][indw1+8*k1+2+2*i]+imag(wk.a)*E_der[s1][indw1+8*k1+2+2*i+1]/w); }*/ @@ -368,7 +368,6 @@ int AWPMD_split::interaction_hartree(int flag, Vector_3P fi, Vector_3P fe_x, for(int c1=0;c1ftm2v; @@ -131,7 +131,7 @@ void FixNVEAwpmd::initial_integrate_respa(int vflag, int ilevel, int iloop) /* ---------------------------------------------------------------------- */ -void FixNVEAwpmd::final_integrate_respa(int ilevel, int iloop) +void FixNVEAwpmd::final_integrate_respa(int ilevel, int /* iloop */) { dtf = 0.5 * step_respa[ilevel] * force->ftm2v; final_integrate(); diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp index 75ebb0e251..fb5db83286 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.cpp +++ b/src/USER-AWPMD/pair_awpmd_cut.cpp @@ -642,7 +642,7 @@ void PairAWPMDCut::read_restart_settings(FILE *fp) these arrays are stored locally by pair style ------------------------------------------------------------------------- */ -void PairAWPMDCut::min_xf_pointers(int ignore, double **xextra, double **fextra) +void PairAWPMDCut::min_xf_pointers(int /* ignore */, double **xextra, double **fextra) { // grow arrays if necessary // need to be atom->nmax in length @@ -665,7 +665,7 @@ void PairAWPMDCut::min_xf_pointers(int ignore, double **xextra, double **fextra) calculate and store in min_eradius and min_erforce ------------------------------------------------------------------------- */ -void PairAWPMDCut::min_xf_get(int ignore) +void PairAWPMDCut::min_xf_get(int /* ignore */) { double *eradius = atom->eradius; double *erforce = atom->erforce; @@ -704,7 +704,7 @@ void PairAWPMDCut::min_xf_get(int ignore) propagate the minimizer values to the atom values ------------------------------------------------------------------------- */ -void PairAWPMDCut::min_x_set(int ignore) +void PairAWPMDCut::min_x_set(int /* ignore */) { double *eradius = atom->eradius; double **v=atom->v; -- GitLab From a3f7d0419995c53fa82e4dfe6881d0ac59ebe410 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Oct 2019 16:05:14 +0200 Subject: [PATCH 413/487] no need to overload Pair::init_style() when doing exactly the same in USER-CGDNA styles --- src/USER-CGDNA/pair_oxdna2_coaxstk.cpp | 14 -------------- src/USER-CGDNA/pair_oxdna2_coaxstk.h | 1 - src/USER-CGDNA/pair_oxdna2_dh.cpp | 13 ------------- src/USER-CGDNA/pair_oxdna2_dh.h | 1 - src/USER-CGDNA/pair_oxdna_coaxstk.cpp | 14 -------------- src/USER-CGDNA/pair_oxdna_coaxstk.h | 1 - src/USER-CGDNA/pair_oxdna_excv.cpp | 14 -------------- src/USER-CGDNA/pair_oxdna_excv.h | 1 - src/USER-CGDNA/pair_oxdna_hbond.cpp | 14 -------------- src/USER-CGDNA/pair_oxdna_hbond.h | 1 - src/USER-CGDNA/pair_oxdna_stk.cpp | 14 -------------- src/USER-CGDNA/pair_oxdna_stk.h | 1 - src/USER-CGDNA/pair_oxdna_xstk.cpp | 14 -------------- src/USER-CGDNA/pair_oxdna_xstk.h | 1 - 14 files changed, 104 deletions(-) diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp index 609b63e27f..f7efda1878 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp @@ -676,20 +676,6 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg) } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairOxdna2Coaxstk::init_style() -{ - int irequest; - - // request regular neighbor lists - - irequest = neighbor->request(this,instance_me); - -} - /* ---------------------------------------------------------------------- neighbor callback to inform pair style of neighbor list to use regular ------------------------------------------------------------------------- */ diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.h b/src/USER-CGDNA/pair_oxdna2_coaxstk.h index be8d6d6b37..e20d1b3fdc 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.h @@ -31,7 +31,6 @@ class PairOxdna2Coaxstk : public Pair { virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); - void init_style(); void init_list(int, class NeighList *); double init_one(int, int); void write_restart(FILE *); diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp index 630dd7a559..eaca860f08 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.cpp +++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp @@ -358,19 +358,6 @@ void PairOxdna2Dh::coeff(int narg, char **arg) if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/dh"); } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairOxdna2Dh::init_style() -{ - int irequest; - - // request regular neighbor lists - - irequest = neighbor->request(this,instance_me); -} - /* ---------------------------------------------------------------------- neighbor callback to inform pair style of neighbor list to use regular ------------------------------------------------------------------------- */ diff --git a/src/USER-CGDNA/pair_oxdna2_dh.h b/src/USER-CGDNA/pair_oxdna2_dh.h index b40346e1cf..7c907168e3 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.h +++ b/src/USER-CGDNA/pair_oxdna2_dh.h @@ -32,7 +32,6 @@ class PairOxdna2Dh : public Pair { virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); - void init_style(); void init_list(int, class NeighList *); double init_one(int, int); void write_restart(FILE *); diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp index d71acc2029..3933d0693f 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp @@ -822,20 +822,6 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg) } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairOxdnaCoaxstk::init_style() -{ - int irequest; - - // request regular neighbor lists - - irequest = neighbor->request(this,instance_me); - -} - /* ---------------------------------------------------------------------- neighbor callback to inform pair style of neighbor list to use regular ------------------------------------------------------------------------- */ diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.h b/src/USER-CGDNA/pair_oxdna_coaxstk.h index f9228c94a2..e89e9bdbaa 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.h @@ -31,7 +31,6 @@ class PairOxdnaCoaxstk : public Pair { virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); - void init_style(); void init_list(int, class NeighList *); double init_one(int, int); void write_restart(FILE *); diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp index f187fc7403..30cef1ad7c 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna_excv.cpp @@ -562,20 +562,6 @@ void PairOxdnaExcv::coeff(int narg, char **arg) } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairOxdnaExcv::init_style() -{ - int irequest; - - // request regular neighbor lists - - irequest = neighbor->request(this,instance_me); - -} - /* ---------------------------------------------------------------------- neighbor callback to inform pair style of neighbor list to use regular ------------------------------------------------------------------------- */ diff --git a/src/USER-CGDNA/pair_oxdna_excv.h b/src/USER-CGDNA/pair_oxdna_excv.h index c80a112fec..34fd323ec1 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.h +++ b/src/USER-CGDNA/pair_oxdna_excv.h @@ -33,7 +33,6 @@ class PairOxdnaExcv : public Pair { virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); - void init_style(); void init_list(int, class NeighList *); double init_one(int, int); void write_restart(FILE *); diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp index e9852d0e38..d8c024330f 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.cpp +++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp @@ -788,20 +788,6 @@ void PairOxdnaHbond::coeff(int narg, char **arg) } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairOxdnaHbond::init_style() -{ - int irequest; - - // request regular neighbor lists - - irequest = neighbor->request(this,instance_me); - -} - /* ---------------------------------------------------------------------- neighbor callback to inform pair style of neighbor list to use regular ------------------------------------------------------------------------- */ diff --git a/src/USER-CGDNA/pair_oxdna_hbond.h b/src/USER-CGDNA/pair_oxdna_hbond.h index 028853a087..780ce961e5 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.h +++ b/src/USER-CGDNA/pair_oxdna_hbond.h @@ -32,7 +32,6 @@ class PairOxdnaHbond : public Pair { virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); - void init_style(); void init_list(int, class NeighList *); double init_one(int, int); void write_restart(FILE *); diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp index 3d0c4e9136..12c5bd06a9 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.cpp +++ b/src/USER-CGDNA/pair_oxdna_stk.cpp @@ -911,20 +911,6 @@ void PairOxdnaStk::coeff(int narg, char **arg) } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairOxdnaStk::init_style() -{ - int irequest; - - // request regular neighbor lists - - irequest = neighbor->request(this,instance_me); - -} - /* ---------------------------------------------------------------------- neighbor callback to inform pair style of neighbor list to use regular ------------------------------------------------------------------------- */ diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h index 581e87f4b2..6504249bf3 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.h +++ b/src/USER-CGDNA/pair_oxdna_stk.h @@ -32,7 +32,6 @@ class PairOxdnaStk : public Pair { virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); - void init_style(); void init_list(int, class NeighList *); double init_one(int, int); void write_restart(FILE *); diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp index 95f5694818..0318f5e676 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp @@ -776,20 +776,6 @@ void PairOxdnaXstk::coeff(int narg, char **arg) } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairOxdnaXstk::init_style() -{ - int irequest; - - // request regular neighbor lists - - irequest = neighbor->request(this,instance_me); - -} - /* ---------------------------------------------------------------------- neighbor callback to inform pair style of neighbor list to use regular ------------------------------------------------------------------------- */ diff --git a/src/USER-CGDNA/pair_oxdna_xstk.h b/src/USER-CGDNA/pair_oxdna_xstk.h index 5c443a4dac..d2fc7fde89 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.h +++ b/src/USER-CGDNA/pair_oxdna_xstk.h @@ -32,7 +32,6 @@ class PairOxdnaXstk : public Pair { virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); - void init_style(); void init_list(int, class NeighList *); double init_one(int, int); void write_restart(FILE *); -- GitLab From 4e5520ced67e34aad46052feec8646a355b4d431 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Oct 2019 16:05:39 +0200 Subject: [PATCH 414/487] remove some dead code and reduce compiler warnings in SNAP package --- src/SNAP/pair_snap.cpp | 6 +++--- src/SNAP/sna.cpp | 14 -------------- 2 files changed, 3 insertions(+), 17 deletions(-) diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 59b333fa31..133f0e414b 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -273,7 +273,7 @@ void PairSNAP::compute_bispectrum() { int i,j,jnum,ninside; double delx,dely,delz,rsq; - int *jlist,*numneigh,**firstneigh; + int *jlist; double **x = atom->x; int *type = atom->type; @@ -350,9 +350,9 @@ void PairSNAP::allocate() global settings ------------------------------------------------------------------------- */ -void PairSNAP::settings(int narg, char **arg) +void PairSNAP::settings(int narg, char ** /* arg */) { - for (int i=0; i < narg; i++) + if (narg > 0) error->all(FLERR,"Illegal pair_style command"); } diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp index 1ba99c1caf..9e8768c477 100644 --- a/src/SNAP/sna.cpp +++ b/src/SNAP/sna.cpp @@ -350,7 +350,6 @@ void SNA::compute_ui(int jnum) void SNA::compute_zi() { - int ma2, mb2; for(int jjz = 0; jjz < idxz_max; jjz++) { const int j1 = idxz[jjz].j1; const int j2 = idxz[jjz].j2; @@ -407,8 +406,6 @@ void SNA::compute_zi() void SNA::compute_yi(const double* beta) { - int j; - int jjz; int jju; double betaj; @@ -422,7 +419,6 @@ void SNA::compute_yi(const double* beta) } // end loop over ma, mb } // end loop over j - int ma2, mb2; for(int jjz = 0; jjz < idxz_max; jjz++) { const int j1 = idxz[jjz].j1; const int j2 = idxz[jjz].j2; @@ -435,8 +431,6 @@ void SNA::compute_yi(const double* beta) const int nb = idxz[jjz].nb; const double* cgblock = cglist + idxcg_block[j1][j2][j]; - int mb = (2 * (mb1min+mb2max) - j1 - j2 + j) / 2; - int ma = (2 * (ma1min+ma2max) - j1 - j2 + j) / 2; double ztmp_r = 0.0; double ztmp_i = 0.0; @@ -549,7 +543,6 @@ void SNA::compute_deidrj(double* dedr) jju++; } - int ma = mb; double* dudr_r = dulist_r[jju]; double* dudr_i = dulist_i[jju]; double jjjmambyarray_r = ylist_r[jju]; @@ -658,10 +651,6 @@ void SNA::compute_dbidrj() double* dbdr; double* dudr_r, *dudr_i; double sumzdu_r[3]; - double** jjjzarray_r; - double** jjjzarray_i; - double jjjmambzarray_r; - double jjjmambzarray_i; int jjz, jju; for(int jjb = 0; jjb < idxb_max; jjb++) { @@ -708,7 +697,6 @@ void SNA::compute_dbidrj() jjz++; jju++; } - int ma = mb; dudr_r = dulist_r[jju]; dudr_i = dulist_i[jju]; for(int k = 0; k < 3; k++) @@ -758,7 +746,6 @@ void SNA::compute_dbidrj() jjz++; jju++; } - int ma = mb; dudr_r = dulist_r[jju]; dudr_i = dulist_i[jju]; for(int k = 0; k < 3; k++) @@ -808,7 +795,6 @@ void SNA::compute_dbidrj() jjz++; jju++; } - int ma = mb; dudr_r = dulist_r[jju]; dudr_i = dulist_i[jju]; for(int k = 0; k < 3; k++) -- GitLab From ed208fa4cf8c0b2fc0ca3637d1dc8d3d3b045de3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Oct 2019 16:16:43 +0200 Subject: [PATCH 415/487] reduce some more compiler warnings --- src/USER-DPD/pair_dpd_fdt.cpp | 2 +- src/USER-DPD/pair_dpd_fdt_energy.cpp | 2 +- src/USER-DRUDE/pair_lj_cut_thole_long.cpp | 2 +- src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 3 +-- 4 files changed, 4 insertions(+), 5 deletions(-) diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index 1cb9d68d06..055a82df17 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -313,7 +313,7 @@ void PairDPDfdt::init_style() error->all(FLERR,"Pair dpd/fdt requires ghost atoms store velocity"); splitFDT_flag = false; - int irequest = neighbor->request(this,instance_me); + 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; diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 22741a055d..6890118635 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -406,7 +406,7 @@ void PairDPDfdtEnergy::init_style() error->all(FLERR,"Pair dpd/fdt/energy requires ghost atoms store velocity"); splitFDT_flag = false; - int irequest = neighbor->request(this,instance_me); + 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; diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp index 851effd89c..1aca4afb6c 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp @@ -357,7 +357,7 @@ void PairLJCutTholeLong::init_style() error->all(FLERR, "Pair style lj/cut/thole/long requires fix drude"); fix_drude = (FixDrude *) modify->fix[ifix]; - int irequest = neighbor->request(this,instance_me); + neighbor->request(this,instance_me); cut_coulsq = cut_coul * cut_coul; diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index 88ab66e372..f2e74666d9 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -549,7 +549,7 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */) int i,j,ii,jj,inum,jnum,itype,jtype,k,kk; double prodnorm1,fkcx,fkcy,fkcz; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1; - double rsq,r,rhosq1,exp0,exp1,r2inv,r6inv,Tap,dTap,Vkc; + double rsq,r,rhosq1,exp0,exp1,r2inv,Tap,dTap,Vkc; double frho_ij,sumC1,sumC11,sumCff,fsum,rho_ij; int *ilist,*jlist,*numneigh,**firstneigh; int *KC_neighs_i; @@ -607,7 +607,6 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */) r = sqrt(rsq); r2inv = 1.0/rsq; - r6inv = r2inv*r2inv*r2inv; // turn on/off taper function if (tap_flag) { -- GitLab From d1bf4d579322ac0b3923adb58f9f2f1241b53ea1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Oct 2019 16:52:16 +0200 Subject: [PATCH 416/487] reduce warnings related to OpenMP with clang --- src/USER-OMP/fix_nh_asphere_omp.cpp | 19 +++--- src/USER-OMP/fix_nh_omp.cpp | 42 ++++++------ src/USER-OMP/fix_nh_sphere_omp.cpp | 14 ++-- src/USER-OMP/fix_qeq_reax_omp.cpp | 96 ++++++++++++++-------------- src/USER-OMP/fix_rigid_nh_omp.cpp | 20 +++--- src/USER-OMP/pppm_disp_omp.cpp | 6 +- src/USER-OMP/pppm_disp_tip4p_omp.cpp | 12 ++-- src/USER-OMP/pppm_tip4p_omp.cpp | 6 +- src/USER-OMP/reaxc_init_md_omp.cpp | 6 +- 9 files changed, 103 insertions(+), 118 deletions(-) diff --git a/src/USER-OMP/fix_nh_asphere_omp.cpp b/src/USER-OMP/fix_nh_asphere_omp.cpp index b0967bf7f7..185eab5f47 100644 --- a/src/USER-OMP/fix_nh_asphere_omp.cpp +++ b/src/USER-OMP/fix_nh_asphere_omp.cpp @@ -77,15 +77,14 @@ void FixNHAsphereOMP::nve_v() const double * _noalias const rmass = atom->rmass; const int * _noalias const mask = atom->mask; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; // standard nve_v velocity update. for efficiency the loop is // merged with FixNHOMP instead of calling it for the COM update. #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { const double dtfm = dtf / rmass[i]; v[i].x += dtfm*f[i].x; @@ -112,7 +111,6 @@ void FixNHAsphereOMP::nve_x() AtomVecEllipsoid::Bonus * _noalias const bonus = avec->bonus; const int * _noalias const ellipsoid = atom->ellipsoid; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; // set timestep here since dt may have changed or come via rRESPA @@ -124,9 +122,9 @@ void FixNHAsphereOMP::nve_x() // principal moments of inertia #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { double omega[3], inertia[3]; @@ -162,13 +160,12 @@ void FixNHAsphereOMP::nh_v_temp() dbl3_t * _noalias const angmom = (dbl3_t *) atom->angmom[0]; const int * _noalias const mask = atom->mask; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; if (which == NOBIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { v[i].x *= factor_eta; v[i].y *= factor_eta; @@ -180,9 +177,9 @@ void FixNHAsphereOMP::nh_v_temp() } } else if (which == BIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { double buf[3]; if (mask[i] & groupbit) { temperature->remove_bias_thr(i,&v[i].x,buf); diff --git a/src/USER-OMP/fix_nh_omp.cpp b/src/USER-OMP/fix_nh_omp.cpp index 2abd739f71..d584bcd11f 100644 --- a/src/USER-OMP/fix_nh_omp.cpp +++ b/src/USER-OMP/fix_nh_omp.cpp @@ -56,11 +56,10 @@ void FixNHOMP::remap() if (allremap) domain->x2lamda(nlocal); else { - int i; #if defined (_OPENMP) -#pragma omp parallel for private(i) default(none) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & dilate_group_bit) domain->x2lamda(x[i],x[i]); } @@ -207,11 +206,10 @@ void FixNHOMP::remap() if (allremap) domain->lamda2x(nlocal); else { - int i; #if defined (_OPENMP) -#pragma omp parallel for private(i) default(none) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & dilate_group_bit) domain->lamda2x(x[i],x[i]); } @@ -234,13 +232,12 @@ void FixNHOMP::nh_v_press() dbl3_t * _noalias const v = (dbl3_t *) atom->v[0]; const int * _noalias const mask = atom->mask; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; if (which == NOBIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { v[i].x *= factor0; v[i].y *= factor1; @@ -256,9 +253,9 @@ void FixNHOMP::nh_v_press() } } else if (which == BIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { double buf[3]; if (mask[i] & groupbit) { temperature->remove_bias_thr(i,&v[i].x,buf); @@ -288,14 +285,13 @@ void FixNHOMP::nve_v() const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0]; const int * _noalias const mask = atom->mask; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; if (atom->rmass) { const double * _noalias const rmass = atom->rmass; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { const double dtfm = dtf / rmass[i]; v[i].x += dtfm*f[i].x; @@ -307,9 +303,9 @@ void FixNHOMP::nve_v() const double *_noalias const mass = atom->mass; const int * _noalias const type = atom->type; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { const double dtfm = dtf / mass[type[i]]; v[i].x += dtfm*f[i].x; @@ -330,14 +326,13 @@ void FixNHOMP::nve_x() const dbl3_t * _noalias const v = (dbl3_t *) atom->v[0]; const int * _noalias const mask = atom->mask; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; // x update by full step only for atoms in group #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { x[i].x += dtv * v[i].x; x[i].y += dtv * v[i].y; @@ -354,13 +349,12 @@ void FixNHOMP::nh_v_temp() dbl3_t * _noalias const v = (dbl3_t *) atom->v[0]; const int * _noalias const mask = atom->mask; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; if (which == NOBIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { v[i].x *= factor_eta; v[i].y *= factor_eta; @@ -369,9 +363,9 @@ void FixNHOMP::nh_v_temp() } } else if (which == BIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { double buf[3]; if (mask[i] & groupbit) { temperature->remove_bias_thr(i,&v[i].x,buf); diff --git a/src/USER-OMP/fix_nh_sphere_omp.cpp b/src/USER-OMP/fix_nh_sphere_omp.cpp index 64bc536bb0..0048ae7ff7 100644 --- a/src/USER-OMP/fix_nh_sphere_omp.cpp +++ b/src/USER-OMP/fix_nh_sphere_omp.cpp @@ -76,7 +76,6 @@ void FixNHSphereOMP::nve_v() const double dtfrotate = dtf / INERTIA; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; // standard nve_v velocity update. for efficiency the loop is // merged with FixNHOMP instead of calling it for the COM update. @@ -86,9 +85,9 @@ void FixNHSphereOMP::nve_v() // 4 cases depending on radius vs shape and rmass vs mass #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { const double dtfm = dtf / rmass[i]; v[i].x += dtfm*f[i].x; @@ -113,13 +112,12 @@ void FixNHSphereOMP::nh_v_temp() dbl3_t * _noalias const omega = (dbl3_t *) atom->omega[0]; const int * _noalias const mask = atom->mask; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; if (which == NOBIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { v[i].x *= factor_eta; v[i].y *= factor_eta; @@ -131,9 +129,9 @@ void FixNHSphereOMP::nh_v_temp() } } else if (which == BIAS) { #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { double buf[3]; if (mask[i] & groupbit) { temperature->remove_bias_thr(i,&v[i].x,buf); diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp index f7945b5579..a10d3127a9 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.cpp +++ b/src/USER-OMP/fix_qeq_reax_omp.cpp @@ -188,7 +188,7 @@ void FixQEqReaxOMP::compute_H() #pragma omp parallel default(shared) #endif { - int i, j, ii, jj, mfill, jnum, flag; + int mfill, jnum, flag; int *jlist; double dx, dy, dz, r_sqr; @@ -197,15 +197,15 @@ void FixQEqReaxOMP::compute_H() #if defined(_OPENMP) #pragma omp for schedule(guided) #endif - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; + for (int ii = 0; ii < inum; ii++) { + int i = ilist[ii]; if (mask[i] & groupbit) { jlist = firstneigh[i]; jnum = numneigh[i]; mfill = H.firstnbr[i]; - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; dx = x[j][0] - x[i][0]; dy = x[j][1] - x[i][1]; @@ -450,13 +450,13 @@ void FixQEqReaxOMP::init_matvec() int FixQEqReaxOMP::CG( double *b, double *x) { - int i, ii, imax; + int i, imax; double alpha, beta, b_norm; double sig_old, sig_new; double my_buf[2], buf[2]; - int nn, jj; + int nn; int *ilist; if (reaxc) { nn = reaxc->list->inum; @@ -476,16 +476,16 @@ int FixQEqReaxOMP::CG( double *b, double *x) tmp1 = tmp2 = 0.0; #if defined(_OPENMP) -#pragma omp parallel for schedule(dynamic,50) private(i) reduction(+:tmp1,tmp2) +#pragma omp parallel for schedule(dynamic,50) reduction(+:tmp1,tmp2) #endif - for (jj = 0; jj < nn; ++jj) { - i = ilist[jj]; - if (atom->mask[i] & groupbit) { - r[i] = b[i] - q[i]; - d[i] = r[i] * Hdia_inv[i]; //pre-condition - - tmp1 += b[i] * b[i]; - tmp2 += r[i] * d[i]; + for (int jj = 0; jj < nn; ++jj) { + int ii = ilist[jj]; + if (atom->mask[ii] & groupbit) { + r[ii] = b[ii] - q[ii]; + d[ii] = r[ii] * Hdia_inv[ii]; //pre-condition + + tmp1 += b[ii] * b[ii]; + tmp2 += r[ii] * d[ii]; } } @@ -509,10 +509,10 @@ int FixQEqReaxOMP::CG( double *b, double *x) { #if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1) +#pragma omp for schedule(dynamic,50) reduction(+:tmp1) #endif - for (jj = 0; jj < nn; jj++) { - ii = ilist[jj]; + for (int jj = 0; jj < nn; jj++) { + int ii = ilist[jj]; if (atom->mask[ii] & groupbit) tmp1 += d[ii] * q[ii]; } @@ -529,10 +529,10 @@ int FixQEqReaxOMP::CG( double *b, double *x) #if defined(_OPENMP) #pragma omp barrier -#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1) +#pragma omp for schedule(dynamic,50) reduction(+:tmp1) #endif - for (jj = 0; jj < nn; jj++) { - ii = ilist[jj]; + for (int jj = 0; jj < nn; jj++) { + int ii = ilist[jj]; if (atom->mask[ii] & groupbit) { x[ii] += alpha * d[ii]; r[ii] -= alpha * q[ii]; @@ -552,10 +552,10 @@ int FixQEqReaxOMP::CG( double *b, double *x) beta = sig_new / sig_old; #if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) private(ii) +#pragma omp for schedule(dynamic,50) #endif - for (jj = 0; jj < nn; jj++) { - ii = ilist[jj]; + for (int jj = 0; jj < nn; jj++) { + int ii = ilist[jj]; if (atom->mask[ii] & groupbit) d[ii] = p[ii] + beta * d[ii]; } } @@ -765,13 +765,13 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2) startTimeBase = MPI_Wtime(); #endif - int i, imax; + int i, imax; double alpha_s, alpha_t, beta_s, beta_t, b_norm_s, b_norm_t; double sig_old_s, sig_old_t, sig_new_s, sig_new_t; double my_buf[4], buf[4]; - int nn, ii, jj; + int nn; int *ilist; if (reaxc) { nn = reaxc->list->inum; @@ -785,26 +785,26 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2) pack_flag = 5; // forward 2x d and reverse 2x q dual_sparse_matvec( &H, x1, x2, q ); - comm->reverse_comm_fix( this); //Coll_Vector( q ); + comm->reverse_comm_fix(this); //Coll_Vector( q ); double tmp1, tmp2, tmp3, tmp4; tmp1 = tmp2 = tmp3 = tmp4 = 0.0; #if defined(_OPENMP) -#pragma omp parallel for schedule(dynamic,50) private(i) reduction(+:tmp1,tmp2,tmp3,tmp4) +#pragma omp parallel for schedule(dynamic,50) reduction(+:tmp1,tmp2,tmp3,tmp4) #endif - for (jj = 0; jj < nn; ++jj) { - i = ilist[jj]; - if (atom->mask[i] & groupbit) { - int indxI = 2 * i; - r[indxI ] = b1[i] - q[indxI ]; - r[indxI+1] = b2[i] - q[indxI+1]; + for (int jj = 0; jj < nn; ++jj) { + int ii = ilist[jj]; + if (atom->mask[ii] & groupbit) { + int indxI = 2 * ii; + r[indxI ] = b1[ii] - q[indxI ]; + r[indxI+1] = b2[ii] - q[indxI+1]; - d[indxI ] = r[indxI ] * Hdia_inv[i]; //pre-condition - d[indxI+1] = r[indxI+1] * Hdia_inv[i]; + d[indxI ] = r[indxI ] * Hdia_inv[ii]; //pre-condition + d[indxI+1] = r[indxI+1] * Hdia_inv[ii]; - tmp1 += b1[i] * b1[i]; - tmp2 += b2[i] * b2[i]; + tmp1 += b1[ii] * b1[ii]; + tmp2 += b2[ii] * b2[ii]; tmp3 += r[indxI ] * d[indxI ]; tmp4 += r[indxI+1] * d[indxI+1]; @@ -836,10 +836,10 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2) { #if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1,tmp2) +#pragma omp for schedule(dynamic,50) reduction(+:tmp1,tmp2) #endif - for (jj = 0; jj < nn; jj++) { - ii = ilist[jj]; + for (int jj = 0; jj < nn; jj++) { + int ii = ilist[jj]; if (atom->mask[ii] & groupbit) { int indxI = 2 * ii; tmp1 += d[indxI ] * q[indxI ]; @@ -865,10 +865,10 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2) #if defined(_OPENMP) #pragma omp barrier -#pragma omp for schedule(dynamic,50) private(ii) reduction(+:tmp1,tmp2) +#pragma omp for schedule(dynamic,50) reduction(+:tmp1,tmp2) #endif - for (jj = 0; jj < nn; jj++) { - ii = ilist[jj]; + for (int jj = 0; jj < nn; jj++) { + int ii = ilist[jj]; if (atom->mask[ii] & groupbit) { int indxI = 2 * ii; x1[ii] += alpha_s * d[indxI ]; @@ -905,10 +905,10 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2) beta_t = sig_new_t / sig_old_t; #if defined(_OPENMP) -#pragma omp for schedule(dynamic,50) private(ii) +#pragma omp for schedule(dynamic,50) #endif - for (jj = 0; jj < nn; jj++) { - ii = ilist[jj]; + for (int jj = 0; jj < nn; jj++) { + int ii = ilist[jj]; if (atom->mask[ii] & groupbit) { int indxI = 2 * ii; diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp index 866021b3f4..d92a82a6bf 100644 --- a/src/USER-OMP/fix_rigid_nh_omp.cpp +++ b/src/USER-OMP/fix_rigid_nh_omp.cpp @@ -87,12 +87,11 @@ void FixRigidNHOMP::initial_integrate(int vflag) // update xcm, vcm, quat, conjqm and angmom double akt=0.0, akr=0.0; - int ibody; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(ibody) shared(scale_r,scale_t,scale_v) schedule(static) reduction(+:akt,akr) +#pragma omp parallel for default(none) shared(scale_r,scale_t,scale_v) schedule(static) reduction(+:akt,akr) #endif - for (ibody = 0; ibody < nbody; ibody++) { + for (int ibody = 0; ibody < nbody; ibody++) { double mbody[3],tbody[3],fquat[4]; const double dtf2 = dtf * 2.0; @@ -390,7 +389,6 @@ void FixRigidNHOMP::compute_forces_and_torques() void FixRigidNHOMP::final_integrate() { - int ibody; double scale_t[3],scale_r; // compute scale variables @@ -422,9 +420,9 @@ void FixRigidNHOMP::final_integrate() const double dtf2 = dtf * 2.0; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(ibody) shared(scale_t,scale_r) schedule(static) reduction(+:akt,akr) +#pragma omp parallel for default(none) shared(scale_t,scale_r) schedule(static) reduction(+:akt,akr) #endif - for (ibody = 0; ibody < nbody; ibody++) { + for (int ibody = 0; ibody < nbody; ibody++) { double mbody[3],tbody[3],fquat[4]; // update vcm by 1/2 step @@ -542,11 +540,10 @@ void FixRigidNHOMP::remap() if (allremap) domain->x2lamda(nlocal); else { - int i; #if defined (_OPENMP) -#pragma omp parallel for private(i) default(none) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & dilate_group_bit) domain->x2lamda(x[i],x[i]); } @@ -575,11 +572,10 @@ void FixRigidNHOMP::remap() if (allremap) domain->lamda2x(nlocal); else { - int i; #if defined (_OPENMP) -#pragma omp parallel for private(i) default(none) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & dilate_group_bit) domain->lamda2x(x[i],x[i]); } diff --git a/src/USER-OMP/pppm_disp_omp.cpp b/src/USER-OMP/pppm_disp_omp.cpp index de902b1a57..6b2c180a3f 100644 --- a/src/USER-OMP/pppm_disp_omp.cpp +++ b/src/USER-OMP/pppm_disp_omp.cpp @@ -364,11 +364,11 @@ void PPPMDispOMP::particle_map(double dxinv, double dyinv, if (!std::isfinite(boxlo[0]) || !std::isfinite(boxlo[1]) || !std::isfinite(boxlo[2])) error->one(FLERR,"Non-numeric box dimensions. Simulation unstable."); - int i, flag = 0; + int flag = 0; #if defined(_OPENMP) -#pragma omp parallel for private(i) default(none) reduction(+:flag) schedule(static) +#pragma omp parallel for default(none) reduction(+:flag) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { // (nx,ny,nz) = global coords of grid pt to "lower left" of charge // current particle coord can be outside global and local box diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.cpp b/src/USER-OMP/pppm_disp_tip4p_omp.cpp index fc9466e395..bdd8f23ee4 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_disp_tip4p_omp.cpp @@ -356,11 +356,11 @@ void PPPMDispTIP4POMP::particle_map_c(double dxinv, double dyinv, if (!std::isfinite(boxlo[0]) || !std::isfinite(boxlo[1]) || !std::isfinite(boxlo[2])) error->one(FLERR,"Non-numeric box dimensions - simulation unstable"); - int i, flag = 0; + int flag = 0; #if defined(_OPENMP) -#pragma omp parallel for private(i) default(none) reduction(+:flag) schedule(static) +#pragma omp parallel for default(none) reduction(+:flag) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { dbl3_t xM; int iH1,iH2; @@ -432,11 +432,11 @@ void PPPMDispTIP4POMP::particle_map(double dxinv, double dyinv, const int nyhi_out = nyhi_o; const int nzhi_out = nzhi_o; - int i, flag = 0; + int flag = 0; #if defined(_OPENMP) -#pragma omp parallel for private(i) default(none) reduction(+:flag) schedule(static) +#pragma omp parallel for default(none) reduction(+:flag) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { // (nx,ny,nz) = global coords of grid pt to "lower left" of charge // current particle coord can be outside global and local box diff --git a/src/USER-OMP/pppm_tip4p_omp.cpp b/src/USER-OMP/pppm_tip4p_omp.cpp index 1a2bcfc0a3..322730b573 100644 --- a/src/USER-OMP/pppm_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_tip4p_omp.cpp @@ -353,11 +353,11 @@ void PPPMTIP4POMP::particle_map() if (!std::isfinite(boxlo[0]) || !std::isfinite(boxlo[1]) || !std::isfinite(boxlo[2])) error->one(FLERR,"Non-numeric box dimensions - simulation unstable"); - int i, flag = 0; + int flag = 0; #if defined(_OPENMP) -#pragma omp parallel for private(i) default(none) reduction(+:flag) schedule(static) +#pragma omp parallel for default(none) reduction(+:flag) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { dbl3_t xM; int iH1,iH2; diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp index 3a79c414fd..fce23c645f 100644 --- a/src/USER-OMP/reaxc_init_md_omp.cpp +++ b/src/USER-OMP/reaxc_init_md_omp.cpp @@ -45,9 +45,9 @@ extern int Init_Workspace(reax_system*, control_params*, storage*, char*); /* ---------------------------------------------------------------------- */ -int Init_ListsOMP( reax_system *system, control_params *control, - simulation_data * /* data */, storage * /* workspace */, - reax_list **lists, mpi_datatypes *mpi_data, char * /* msg */) +int Init_ListsOMP(reax_system *system, control_params *control, + simulation_data * /* data */, storage * /* workspace */, + reax_list **lists, mpi_datatypes * /* mpi_data */, char * /* msg */) { int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop; int *hb_top, *bond_top; -- GitLab From 34899ad8b63d063ae60c406122589bf6a392a012 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Oct 2019 17:17:04 +0200 Subject: [PATCH 417/487] some more OpenMP related warnings squashed and code simplified --- src/QEQ/fix_qeq.cpp | 1 + src/USER-OMP/domain_omp.cpp | 15 +++++------ src/USER-OMP/fix_gravity_omp.cpp | 14 +++++------ src/USER-OMP/fix_nve_omp.cpp | 18 ++++++-------- src/USER-OMP/fix_nve_sphere_omp.cpp | 18 ++++++-------- src/USER-OMP/fix_nvt_sllod_omp.cpp | 5 ++-- src/USER-OMP/fix_rigid_omp.cpp | 37 +++++++++++----------------- src/USER-OMP/fix_rigid_small_omp.cpp | 36 +++++++++++---------------- 8 files changed, 60 insertions(+), 84 deletions(-) diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 7768c01a41..84ba33e28a 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -476,6 +476,7 @@ int FixQEq::pack_forward_comm(int n, int *list, double *buf, for(m = 0; m < n; m++) buf[m] = t[list[m]]; else if( pack_flag == 4 ) for(m = 0; m < n; m++) buf[m] = atom->q[list[m]]; + else m = 0; return m; } diff --git a/src/USER-OMP/domain_omp.cpp b/src/USER-OMP/domain_omp.cpp index a18931c551..18d2a587ca 100644 --- a/src/USER-OMP/domain_omp.cpp +++ b/src/USER-OMP/domain_omp.cpp @@ -44,11 +44,10 @@ void DomainOMP::pbc() imageint * _noalias const image = atom->image; const int nlocal = atom->nlocal; - int i; #if defined(_OPENMP) -#pragma omp parallel for private(i) default(none) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { imageint idim,otherdims; if (xperiodic) { @@ -142,12 +141,11 @@ void DomainOMP::lamda2x(int n) { dbl3_t * _noalias const x = (dbl3_t *)&atom->x[0][0]; const int num = n; - int i; #if defined(_OPENMP) -#pragma omp parallel for private(i) default(none) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < num; i++) { + for (int i = 0; i < num; i++) { x[i].x = h[0]*x[i].x + h[5]*x[i].y + h[4]*x[i].z + boxlo[0]; x[i].y = h[1]*x[i].y + h[3]*x[i].z + boxlo[1]; x[i].z = h[2]*x[i].z + boxlo[2]; @@ -163,12 +161,11 @@ void DomainOMP::x2lamda(int n) { dbl3_t * _noalias const x = (dbl3_t *)&atom->x[0][0]; const int num = n; - int i; #if defined(_OPENMP) -#pragma omp parallel for private(i) default(none) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < num; i++) { + for (int i = 0; i < num; i++) { double delta0 = x[i].x - boxlo[0]; double delta1 = x[i].y - boxlo[1]; double delta2 = x[i].z - boxlo[2]; diff --git a/src/USER-OMP/fix_gravity_omp.cpp b/src/USER-OMP/fix_gravity_omp.cpp index fa6b698821..5bc1085f34 100644 --- a/src/USER-OMP/fix_gravity_omp.cpp +++ b/src/USER-OMP/fix_gravity_omp.cpp @@ -63,19 +63,17 @@ void FixGravityOMP::post_force(int /* vflag */) const double xacc_thr = xacc; const double yacc_thr = yacc; const double zacc_thr = zacc; - double massone; - int i; eflag = 0; double grav = 0.0; if (rmass) { #if defined(_OPENMP) -#pragma omp parallel for private(i,massone) default(none) reduction(-:grav) +#pragma omp parallel for default(none) reduction(-:grav) #endif - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - massone = rmass[i]; + const double massone = rmass[i]; f[i][0] += massone*xacc_thr; f[i][1] += massone*yacc_thr; f[i][2] += massone*zacc_thr; @@ -83,11 +81,11 @@ void FixGravityOMP::post_force(int /* vflag */) } } else { #if defined(_OPENMP) -#pragma omp parallel for private(i,massone) default(none) reduction(-:grav) +#pragma omp parallel for default(none) reduction(-:grav) #endif - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - massone = mass[type[i]]; + const double massone = mass[type[i]]; f[i][0] += massone*xacc_thr; f[i][1] += massone*yacc_thr; f[i][2] += massone*zacc_thr; diff --git a/src/USER-OMP/fix_nve_omp.cpp b/src/USER-OMP/fix_nve_omp.cpp index 61ed82b16f..f693c2fa20 100644 --- a/src/USER-OMP/fix_nve_omp.cpp +++ b/src/USER-OMP/fix_nve_omp.cpp @@ -37,14 +37,13 @@ void FixNVEOMP::initial_integrate(int /* vflag */) const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0]; const int * const mask = atom->mask; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; if (atom->rmass) { const double * const rmass = atom->rmass; #if defined (_OPENMP) -#pragma omp parallel for private(i) default(none) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { const double dtfm = dtf / rmass[i]; v[i].x += dtfm * f[i].x; @@ -59,9 +58,9 @@ void FixNVEOMP::initial_integrate(int /* vflag */) const double * const mass = atom->mass; const int * const type = atom->type; #if defined (_OPENMP) -#pragma omp parallel for private(i) default(none) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { const double dtfm = dtf / mass[type[i]]; v[i].x += dtfm * f[i].x; @@ -84,14 +83,13 @@ void FixNVEOMP::final_integrate() const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0]; const int * const mask = atom->mask; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; if (atom->rmass) { const double * const rmass = atom->rmass; #if defined (_OPENMP) -#pragma omp parallel for private(i) default(none) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { const double dtfm = dtf / rmass[i]; v[i].x += dtfm * f[i].x; @@ -103,9 +101,9 @@ void FixNVEOMP::final_integrate() const double * const mass = atom->mass; const int * const type = atom->type; #if defined (_OPENMP) -#pragma omp parallel for private(i) default(none) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { const double dtfm = dtf / mass[type[i]]; v[i].x += dtfm * f[i].x; diff --git a/src/USER-OMP/fix_nve_sphere_omp.cpp b/src/USER-OMP/fix_nve_sphere_omp.cpp index ccdd654874..bc7be4019c 100644 --- a/src/USER-OMP/fix_nve_sphere_omp.cpp +++ b/src/USER-OMP/fix_nve_sphere_omp.cpp @@ -42,7 +42,6 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */) const double * const rmass = atom->rmass; const int * const mask = atom->mask; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; // set timestep here since dt may have changed or come via rRESPA const double dtfrotate = dtf / INERTIA; @@ -50,9 +49,9 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */) // update v,x,omega for all particles // d_omega/dt = torque / inertia #if defined(_OPENMP) -#pragma omp parallel for private(i) default(none) +#pragma omp parallel for default(none) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { const double dtfm = dtf / rmass[i]; v[i][0] += dtfm * f[i][0]; @@ -77,9 +76,9 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */) double * const * const mu = atom->mu; if (dlm == NODLM) { #if defined(_OPENMP) -#pragma omp parallel for private(i) default(none) +#pragma omp parallel for default(none) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { double g0,g1,g2,msq,scale; if (mask[i] & groupbit) { if (mu[i][3] > 0.0) { @@ -96,10 +95,10 @@ void FixNVESphereOMP::initial_integrate(int /* vflag */) } } else { #if defined(_OPENMP) -#pragma omp parallel for private(i) default(none) +#pragma omp parallel for default(none) #endif // Integrate orientation following Dullweber-Leimkuhler-Maclachlan scheme - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { vector w, w_temp, a; matrix Q, Q_temp, R; @@ -215,7 +214,6 @@ void FixNVESphereOMP::final_integrate() const double * const radius = atom->radius; const int * const mask = atom->mask; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; // set timestep here since dt may have changed or come via rRESPA @@ -225,9 +223,9 @@ void FixNVESphereOMP::final_integrate() // d_omega/dt = torque / inertia #if defined(_OPENMP) -#pragma omp parallel for private(i) default(none) +#pragma omp parallel for default(none) #endif - for (i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { const double dtfm = dtf / rmass[i]; v[i][0] += dtfm * f[i][0]; diff --git a/src/USER-OMP/fix_nvt_sllod_omp.cpp b/src/USER-OMP/fix_nvt_sllod_omp.cpp index 208dfb9432..9b3b515415 100644 --- a/src/USER-OMP/fix_nvt_sllod_omp.cpp +++ b/src/USER-OMP/fix_nvt_sllod_omp.cpp @@ -107,7 +107,6 @@ void FixNVTSllodOMP::nh_v_temp() dbl3_t * _noalias const v = (dbl3_t *) atom->v[0]; const int * _noalias const mask = atom->mask; const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst : atom->nlocal; - int i; if (nondeformbias) temperature->compute_scalar(); @@ -115,9 +114,9 @@ void FixNVTSllodOMP::nh_v_temp() MathExtra::multiply_shape_shape(domain->h_rate,domain->h_inv,h_two); #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) shared(h_two) schedule(static) +#pragma omp parallel for default(none) shared(h_two) schedule(static) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { double vdelu0,vdelu1,vdelu2,buf[3]; if (mask[i] & groupbit) { vdelu0 = h_two[0]*v[i].x + h_two[5]*v[i].y + h_two[4]*v[i].z; diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp index 3baa9de20a..20d3009d40 100644 --- a/src/USER-OMP/fix_rigid_omp.cpp +++ b/src/USER-OMP/fix_rigid_omp.cpp @@ -46,12 +46,10 @@ typedef struct { double x,y,z; } dbl3_t; void FixRigidOMP::initial_integrate(int vflag) { - int ibody; - #if defined(_OPENMP) -#pragma omp parallel for default(none) private(ibody) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (ibody = 0; ibody < nbody; ibody++) { + for (int ibody = 0; ibody < nbody; ibody++) { // update vcm by 1/2 step @@ -120,12 +118,11 @@ void FixRigidOMP::compute_forces_and_torques() if (rstyle == SINGLE) { // we have just one rigid body. use OpenMP reduction to get sum[] double s0=0.0,s1=0.0,s2=0.0,s3=0.0,s4=0.0,s5=0.0; - int i; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) reduction(+:s0,s1,s2,s3,s4,s5) +#pragma omp parallel for default(none) reduction(+:s0,s1,s2,s3,s4,s5) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { const int ibody = body[i]; if (ibody < 0) continue; @@ -159,12 +156,11 @@ void FixRigidOMP::compute_forces_and_torques() for (int ib = 0; ib < nbody; ++ib) { double s0=0.0,s1=0.0,s2=0.0,s3=0.0,s4=0.0,s5=0.0; - int i; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) shared(ib) reduction(+:s0,s1,s2,s3,s4,s5) +#pragma omp parallel for default(none) shared(ib) reduction(+:s0,s1,s2,s3,s4,s5) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { const int ibody = body[i]; if (ibody != ib) continue; @@ -248,12 +244,11 @@ void FixRigidOMP::compute_forces_and_torques() // update vcm and angmom // include Langevin thermostat forces // fflag,tflag = 0 for some dimensions in 2d - int ibody; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(ibody) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (ibody = 0; ibody < nbody; ibody++) { + for (int ibody = 0; ibody < nbody; ibody++) { fcm[ibody][0] = all[ibody][0] + langextra[ibody][0]; fcm[ibody][1] = all[ibody][1] + langextra[ibody][1]; fcm[ibody][2] = all[ibody][2] + langextra[ibody][2]; @@ -267,16 +262,14 @@ void FixRigidOMP::compute_forces_and_torques() void FixRigidOMP::final_integrate() { - int ibody; - if (!earlyflag) compute_forces_and_torques(); // update vcm and angmom #if defined(_OPENMP) -#pragma omp parallel for default(none) private(ibody) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (ibody = 0; ibody < nbody; ibody++) { + for (int ibody = 0; ibody < nbody; ibody++) { // update vcm by 1/2 step @@ -338,12 +331,11 @@ void FixRigidOMP::set_xv_thr() // set x and v of each atom const int nlocal = atom->nlocal; - int i; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) reduction(+:v0,v1,v2,v3,v4,v5) +#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { const int ibody = body[i]; if (ibody < 0) continue; @@ -539,12 +531,11 @@ void FixRigidOMP::set_v_thr() // set v of each atom const int nlocal = atom->nlocal; - int i; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) reduction(+:v0,v1,v2,v3,v4,v5) +#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { const int ibody = body[i]; if (ibody < 0) continue; diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp index 523bd4df07..705f0e6bd0 100644 --- a/src/USER-OMP/fix_rigid_small_omp.cpp +++ b/src/USER-OMP/fix_rigid_small_omp.cpp @@ -44,12 +44,11 @@ typedef struct { double x,y,z; } dbl3_t; void FixRigidSmallOMP::initial_integrate(int vflag) { - int ibody; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(ibody) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (ibody = 0; ibody < nlocal_body; ibody++) { + for (int ibody = 0; ibody < nlocal_body; ibody++) { Body &b = body[ibody]; @@ -116,12 +115,11 @@ void FixRigidSmallOMP::compute_forces_and_torques() const double * const * const torque_one = atom->torque; const int nlocal = atom->nlocal; const int nthreads=comm->nthreads; - int i, ibody; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(ibody) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (ibody = 0; ibody < nlocal_body+nghost_body; ibody++) { + for (int ibody = 0; ibody < nlocal_body+nghost_body; ibody++) { double * _noalias const fcm = body[ibody].fcm; fcm[0] = fcm[1] = fcm[2] = 0.0; double * _noalias const tcm = body[ibody].torque; @@ -134,7 +132,7 @@ void FixRigidSmallOMP::compute_forces_and_torques() // and then each thread only processes some bodies. #if defined(_OPENMP) -#pragma omp parallel default(none) private(i,ibody) +#pragma omp parallel default(none) #endif { #if defined(_OPENMP) @@ -143,8 +141,8 @@ void FixRigidSmallOMP::compute_forces_and_torques() const int tid = 0; #endif - for (i = 0; i < nlocal; i++) { - ibody = atom2body[i]; + for (int i = 0; i < nlocal; i++) { + int ibody = atom2body[i]; if ((ibody < 0) || (ibody % nthreads != tid)) continue; Body &b = body[ibody]; @@ -185,9 +183,9 @@ void FixRigidSmallOMP::compute_forces_and_torques() if (langflag) { #if defined(_OPENMP) -#pragma omp parallel for default(none) private(ibody) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (ibody = 0; ibody < nlocal_body; ibody++) { + for (int ibody = 0; ibody < nlocal_body; ibody++) { double * _noalias const fcm = body[ibody].fcm; fcm[0] += langextra[ibody][0]; fcm[1] += langextra[ibody][1]; @@ -204,16 +202,14 @@ void FixRigidSmallOMP::compute_forces_and_torques() void FixRigidSmallOMP::final_integrate() { - int ibody; - if (!earlyflag) compute_forces_and_torques(); // update vcm and angmom, recompute omega #if defined(_OPENMP) -#pragma omp parallel for default(none) private(ibody) schedule(static) +#pragma omp parallel for default(none) schedule(static) #endif - for (ibody = 0; ibody < nlocal_body; ibody++) { + for (int ibody = 0; ibody < nlocal_body; ibody++) { Body &b = body[ibody]; // update vcm by 1/2 step @@ -281,12 +277,11 @@ void FixRigidSmallOMP::set_xv_thr() // set x and v of each atom const int nlocal = atom->nlocal; - int i; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) reduction(+:v0,v1,v2,v3,v4,v5) +#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { const int ibody = atom2body[i]; if (ibody < 0) continue; @@ -477,12 +472,11 @@ void FixRigidSmallOMP::set_v_thr() // set v of each atom const int nlocal = atom->nlocal; - int i; #if defined(_OPENMP) -#pragma omp parallel for default(none) private(i) reduction(+:v0,v1,v2,v3,v4,v5) +#pragma omp parallel for default(none) reduction(+:v0,v1,v2,v3,v4,v5) #endif - for (i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { const int ibody = atom2body[i]; if (ibody < 0) continue; -- GitLab From e2988c5c20be066cc886a9031f25e6aabb2ab8bf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Oct 2019 17:55:28 +0200 Subject: [PATCH 418/487] refactor sfgets() and sfread() to both allow NULL filenames and guess from /proc if needed and possible --- src/pair_lj96_cut.cpp | 2 +- src/utils.cpp | 49 ++++++++++++++++++++++++++++--------------- src/utils.h | 2 +- 3 files changed, 34 insertions(+), 19 deletions(-) diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp index d0e625fad4..f554872965 100644 --- a/src/pair_lj96_cut.cpp +++ b/src/pair_lj96_cut.cpp @@ -606,7 +606,7 @@ void PairLJ96Cut::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { diff --git a/src/utils.cpp b/src/utils.cpp index 8f1dadad0b..f6556a3ac8 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -107,14 +107,43 @@ int utils::cfvarg(std::string mode, const char *arg, char *&cfv_id) return rv; } +/** \brief try to detect pathname from FILE pointer. Currently only supported on Linux, otherwise will report "(unknown)". + * + * \param buf storage buffer for pathname. output will be truncated if not large enough + * \param len size of storage buffer. output will be truncated to this length - 1 + * \param fp FILE pointer structe from STDIO library for which we want to detect the name + * \return pointer to the storage buffer, i.e. buf + */ +static const char *guesspath(char *buf, int len, FILE *fp) +{ + memset(buf,0,len); + +#if defined(__linux) + char procpath[32]; + int fd = fileno(fp); + snprintf(procpath,32,"/proc/self/fd/%d",fd); + // get pathname from /proc or copy (unknown) + if (readlink(procpath,buf,len-1) <= 0) strcpy(buf,"(unknown)"); +#else + strcpy(buf,"(unknown)"); +#endif + return buf; +} + +#define MAXPATHLENBUF 1024 /* like fgets() but aborts with an error or EOF is encountered */ void utils::sfgets(const char *srcname, int srcline, char *s, int size, FILE *fp, const char *filename, Error *error) { char *rv = fgets(s,size,fp); if (rv == NULL) { // something went wrong + char buf[MAXPATHLENBUF]; std::string errmsg; + // try to figure out the file name from the file pointer + if (!filename) + filename = guesspath(buf,MAXPATHLENBUF,fp); + if (feof(fp)) { errmsg = "Unexpected end of file while reading file '"; } else if (ferror(fp)) { @@ -131,32 +160,18 @@ void utils::sfgets(const char *srcname, int srcline, char *s, int size, return; } -#define MAXFILEBUF 1024 /* like fread() but aborts with an error or EOF is encountered */ void utils::sfread(const char *srcname, int srcline, void *s, size_t size, size_t num, FILE *fp, const char *filename, Error *error) { - char inferred_name[MAXFILEBUF]; size_t rv = fread(s,size,num,fp); if (rv != num) { // something went wrong + char buf[MAXPATHLENBUF]; std::string errmsg; // try to figure out the file name from the file pointer - if (!filename) { - // on Linux we can infer the name of the open file from /proc - // otherwise we set it to "(unknown)" -#if defined(__linux) - char procpath[32]; - int fd = fileno(fp); - snprintf(procpath,32,"/proc/self/fd/%d",fd); - memset(inferred_name,0,MAXFILEBUF); - if (readlink(procpath,inferred_name,MAXFILEBUF) <= 0) - strcpy(inferred_name,"(unknown)"); -#else - strcpy(inferred_name,"(unknown)"); -#endif - filename = inferred_name; - } + if (!filename) + filename = guesspath(buf,MAXPATHLENBUF,fp); if (feof(fp)) { errmsg = "Unexpected end of file while reading file '"; diff --git a/src/utils.h b/src/utils.h index 8b18f95c77..e87aa4bb91 100644 --- a/src/utils.h +++ b/src/utils.h @@ -63,7 +63,7 @@ namespace LAMMPS_NS { * \param s buffer for storing the result of fgets() * \param size size of buffer s (max number of bytes read by fgets()) * \param fp file pointer used by fgets() - * \param filename file name associated with fp (for error message) + * \param filename file name associated with fp (may be NULL; then LAMMPS will try to detect) * \param error pointer to Error class instance (for abort) */ void sfgets(const char *srcname, int srcline, char *s, int size, -- GitLab From e057ae186fb163500fe8a2c3bd4c635dc584d02b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Oct 2019 17:41:19 -0400 Subject: [PATCH 419/487] fix off-by-one errors in ndx_group --- src/USER-COLVARS/ndx_group.cpp | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/USER-COLVARS/ndx_group.cpp b/src/USER-COLVARS/ndx_group.cpp index a1369df2fb..3756208212 100644 --- a/src/USER-COLVARS/ndx_group.cpp +++ b/src/USER-COLVARS/ndx_group.cpp @@ -126,7 +126,7 @@ void Ndx2Group::command(int narg, char **arg) } name = find_section(fp,NULL); if (name != NULL) { - len=strlen(name); + len=strlen(name)+1; // skip over group "all", which is called "System" in gromacs if (strcmp(name,"System") == 0) continue; @@ -152,8 +152,8 @@ void Ndx2Group::command(int narg, char **arg) MPI_Bcast(&len,1,MPI_INT,0,world); if (len > 0) { delete[] name; - name = new char[len+1]; - MPI_Bcast(name,len+1,MPI_CHAR,0,world); + name = new char[len]; + MPI_Bcast(name,len,MPI_CHAR,0,world); MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); tags = (tagint *)malloc(sizeof(tagint)*(num ? num : 1)); @@ -174,7 +174,7 @@ void Ndx2Group::command(int narg, char **arg) if (name != NULL) delete[] name; rewind(fp); name = find_section(fp,arg[idx]); - if (name != NULL) len=strlen(name); + if (name != NULL) len=strlen(name)+1; if (screen) fprintf(screen," %s group '%s'\n", @@ -185,7 +185,7 @@ void Ndx2Group::command(int narg, char **arg) MPI_Bcast(&len,1,MPI_INT,0,world); if (len > 0) { - MPI_Bcast(name,len+1,MPI_CHAR,0,world); + MPI_Bcast(name,len,MPI_CHAR,0,world); // read tags for atoms in group and broadcast num = 0; tags = read_section(fp,num); @@ -199,8 +199,8 @@ void Ndx2Group::command(int narg, char **arg) MPI_Bcast(&len,1,MPI_INT,0,world); if (len > 0) { delete[] name; - name = new char[len+1]; - MPI_Bcast(name,len+1,MPI_CHAR,0,world); + name = new char[len]; + MPI_Bcast(name,len,MPI_CHAR,0,world); MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world); tags = (tagint *)malloc(sizeof(tagint)*(num ? num : 1)); -- GitLab From 7358a3ce06223419c7ca7778ed71440f53ce6d33 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 18 Oct 2019 18:34:39 -0400 Subject: [PATCH 420/487] mirror changes to conventional build to forcibly enable c++11 for intel compilers --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index af782d28ae..a9644bf4db 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -53,7 +53,7 @@ include(CheckCCompilerFlag) include(CheckIncludeFileCXX) if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") - set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict") + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict -std=c++11") endif() option(DISABLE_CXX11_REQUIREMENT "Disable check that requires C++11 for compiling LAMMPS" OFF) -- GitLab From 73892711a5dfc41288ae16b0ad83ae3748452b32 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 19 Oct 2019 08:26:31 -0400 Subject: [PATCH 421/487] mass replace calls to fread() with utils::sfread() --- src/MANYBODY/pair_atm.cpp | 9 +- src/MC/pair_dsmc.cpp | 17 +-- src/MISC/pair_nm_cut.cpp | 21 ++-- src/MISC/pair_nm_cut_coul_cut.cpp | 25 +++-- src/MISC/pair_nm_cut_coul_long.cpp | 27 ++--- src/MOLECULE/angle_charmm.cpp | 9 +- src/MOLECULE/angle_cosine.cpp | 3 +- src/MOLECULE/angle_cosine_periodic.cpp | 7 +- src/MOLECULE/angle_cosine_squared.cpp | 5 +- src/MOLECULE/angle_harmonic.cpp | 5 +- src/MOLECULE/angle_table.cpp | 5 +- src/MOLECULE/bond_fene.cpp | 9 +- src/MOLECULE/bond_fene_expand.cpp | 11 +- src/MOLECULE/bond_gromos.cpp | 5 +- src/MOLECULE/bond_harmonic.cpp | 5 +- src/MOLECULE/bond_morse.cpp | 7 +- src/MOLECULE/bond_nonlinear.cpp | 7 +- src/MOLECULE/bond_quartic.cpp | 11 +- src/MOLECULE/bond_table.cpp | 4 +- src/MOLECULE/dihedral_charmm.cpp | 11 +- src/MOLECULE/dihedral_charmmfsw.cpp | 11 +- src/MOLECULE/dihedral_harmonic.cpp | 7 +- src/MOLECULE/dihedral_helix.cpp | 7 +- src/MOLECULE/dihedral_multi_harmonic.cpp | 11 +- src/MOLECULE/dihedral_opls.cpp | 9 +- src/MOLECULE/improper_cvff.cpp | 7 +- src/MOLECULE/improper_harmonic.cpp | 5 +- src/MOLECULE/improper_umbrella.cpp | 7 +- src/MOLECULE/pair_lj_charmm_coul_charmm.cpp | 23 ++-- .../pair_lj_charmmfsw_coul_charmmfsh.cpp | 21 ++-- src/MOLECULE/pair_lj_cut_tip4p_cut.cpp | 31 +++--- src/MOLECULE/pair_tip4p_cut.cpp | 15 +-- src/PERI/pair_peri_eps.cpp | 15 +-- src/PERI/pair_peri_lps.cpp | 13 ++- src/PERI/pair_peri_pmb.cpp | 11 +- src/PERI/pair_peri_ves.cpp | 17 +-- src/SPIN/pair_spin_dipole_cut.cpp | 10 +- src/SPIN/pair_spin_dipole_long.cpp | 10 +- src/SPIN/pair_spin_dmi.cpp | 25 +++-- src/SPIN/pair_spin_exchange.cpp | 19 ++-- src/SPIN/pair_spin_magelec.cpp | 19 ++-- src/SPIN/pair_spin_neel.cpp | 27 ++--- src/USER-AWPMD/pair_awpmd_cut.cpp | 11 +- src/USER-CGDNA/bond_oxdna_fene.cpp | 7 +- src/USER-CGDNA/pair_oxdna2_coaxstk.cpp | 81 +++++++------- src/USER-CGDNA/pair_oxdna2_dh.cpp | 19 ++-- src/USER-CGDNA/pair_oxdna_coaxstk.cpp | 93 ++++++++-------- src/USER-CGDNA/pair_oxdna_excv.cpp | 39 +++---- src/USER-CGDNA/pair_oxdna_hbond.cpp | 103 +++++++++--------- src/USER-CGDNA/pair_oxdna_stk.cpp | 85 ++++++++------- src/USER-CGDNA/pair_oxdna_xstk.cpp | 99 ++++++++--------- src/USER-CGSDK/angle_sdk.cpp | 7 +- src/USER-CGSDK/pair_lj_sdk.cpp | 19 ++-- src/USER-CGSDK/pair_lj_sdk_coul_long.cpp | 25 +++-- src/USER-DPD/pair_dpd_fdt.cpp | 17 +-- src/USER-DPD/pair_dpd_fdt_energy.cpp | 17 +-- src/USER-DPD/pair_exp6_rx.cpp | 13 ++- src/USER-DPD/pair_multi_lucy.cpp | 5 +- src/USER-DPD/pair_multi_lucy_rx.cpp | 5 +- src/USER-DRUDE/pair_lj_cut_thole_long.cpp | 31 +++--- src/USER-DRUDE/pair_thole.cpp | 17 +-- src/USER-EFF/pair_eff_cut.cpp | 11 +- src/USER-FEP/pair_coul_cut_soft.cpp | 17 +-- src/USER-FEP/pair_coul_long_soft.cpp | 15 +-- .../pair_lj_charmm_coul_long_soft.cpp | 31 +++--- src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp | 31 +++--- .../pair_lj_class2_coul_long_soft.cpp | 29 ++--- src/USER-FEP/pair_lj_class2_soft.cpp | 23 ++-- src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp | 31 +++--- src/USER-FEP/pair_lj_cut_coul_long_soft.cpp | 29 ++--- src/USER-FEP/pair_lj_cut_soft.cpp | 23 ++-- src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp | 23 ++-- src/USER-FEP/pair_morse_soft.cpp | 13 ++- src/USER-FEP/pair_tip4p_long_soft.cpp | 11 +- src/USER-MESO/pair_edpd.cpp | 27 ++--- src/USER-MESO/pair_mdpd.cpp | 21 ++-- src/USER-MESO/pair_tdpd.cpp | 27 ++--- src/USER-MISC/angle_cosine_shift.cpp | 9 +- src/USER-MISC/angle_cosine_shift_exp.cpp | 11 +- src/USER-MISC/angle_dipole.cpp | 5 +- src/USER-MISC/angle_fourier.cpp | 9 +- src/USER-MISC/angle_fourier_simple.cpp | 7 +- src/USER-MISC/angle_quartic.cpp | 9 +- src/USER-MISC/bond_harmonic_shift.cpp | 7 +- src/USER-MISC/bond_harmonic_shift_cut.cpp | 7 +- src/USER-MISC/dihedral_cosine_shift_exp.cpp | 11 +- src/USER-MISC/dihedral_fourier.cpp | 9 +- src/USER-MISC/dihedral_nharmonic.cpp | 5 +- src/USER-MISC/dihedral_quadratic.cpp | 5 +- src/USER-MISC/dihedral_spherical.cpp | 23 ++-- src/USER-MISC/dihedral_table.cpp | 5 +- src/USER-MISC/dihedral_table_cut.cpp | 4 +- src/USER-MISC/improper_cossq.cpp | 5 +- src/USER-MISC/improper_distance.cpp | 5 +- src/USER-MISC/improper_fourier.cpp | 11 +- src/USER-MISC/improper_ring.cpp | 5 +- src/USER-MISC/pair_buck_mdf.cpp | 19 ++-- src/USER-MISC/pair_cosine_squared.cpp | 13 ++- src/USER-MISC/pair_coul_diel.cpp | 13 ++- src/USER-MISC/pair_coul_shield.cpp | 11 +- src/USER-MISC/pair_gauss_cut.cpp | 17 +-- src/USER-MISC/pair_lennard_mdf.cpp | 13 ++- src/USER-MISC/pair_lj_expand_coul_long.cpp | 25 +++-- src/USER-MISC/pair_lj_mdf.cpp | 13 ++- src/USER-MISC/pair_lj_sf_dipole_sf.cpp | 19 ++-- src/USER-MISC/pair_momb.cpp | 25 +++-- src/USER-MISC/pair_morse_smooth_linear.cpp | 15 +-- src/USER-MISC/pair_srp.cpp | 20 ++-- src/USER-MOFFF/angle_class2_p6.cpp | 31 +++--- src/USER-MOFFF/angle_cosine_buck6d.cpp | 7 +- .../improper_inversion_harmonic.cpp | 5 +- src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp | 27 ++--- .../pair_buck6d_coul_gauss_long.cpp | 29 ++--- src/USER-YAFF/angle_cross.cpp | 13 ++- src/USER-YAFF/angle_mm3.cpp | 5 +- src/USER-YAFF/bond_mm3.cpp | 5 +- src/USER-YAFF/improper_distharm.cpp | 5 +- src/USER-YAFF/improper_sqdistharm.cpp | 5 +- .../pair_lj_switch3_coulgauss_long.cpp | 27 ++--- .../pair_mm3_switch3_coulgauss_long.cpp | 28 ++--- 120 files changed, 1117 insertions(+), 1003 deletions(-) diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp index e604f44003..e943b6bfdd 100644 --- a/src/MANYBODY/pair_atm.cpp +++ b/src/MANYBODY/pair_atm.cpp @@ -27,6 +27,7 @@ #include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -310,10 +311,10 @@ void PairATM::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) for (k = j; k <= atom->ntypes; k++) { - if (me == 0) fread(&nu[i][j][k],sizeof(double),1,fp); + if (me == 0) utils::sfread(FLERR,&nu[i][j][k],sizeof(double),1,fp,NULL,error); MPI_Bcast(&nu[i][j][k],1,MPI_DOUBLE,0,world); } } @@ -338,8 +339,8 @@ void PairATM::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&cut_triple,sizeof(double),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_triple,sizeof(double),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_triple,1,MPI_DOUBLE,0,world); diff --git a/src/MC/pair_dsmc.cpp b/src/MC/pair_dsmc.cpp index 43bffa7e8d..dbb68b56f7 100644 --- a/src/MC/pair_dsmc.cpp +++ b/src/MC/pair_dsmc.cpp @@ -27,6 +27,7 @@ #include "domain.h" #include "update.h" #include "random_mars.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -345,12 +346,12 @@ void PairDSMC::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); @@ -378,11 +379,11 @@ void PairDSMC::write_restart_settings(FILE *fp) void PairDSMC::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&max_cell_size,sizeof(double),1,fp); - fread(&seed,sizeof(int),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&max_cell_size,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&seed,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); diff --git a/src/MISC/pair_nm_cut.cpp b/src/MISC/pair_nm_cut.cpp index a084491a78..07731fe93b 100644 --- a/src/MISC/pair_nm_cut.cpp +++ b/src/MISC/pair_nm_cut.cpp @@ -26,6 +26,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -318,15 +319,15 @@ void PairNMCut::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&e0[i][j],sizeof(double),1,fp); - fread(&r0[i][j],sizeof(double),1,fp); - fread(&nn[i][j],sizeof(double),1,fp); - fread(&mm[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&e0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&r0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&nn[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&mm[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&e0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&r0[i][j],1,MPI_DOUBLE,0,world); @@ -356,10 +357,10 @@ void PairNMCut::write_restart_settings(FILE *fp) void PairNMCut::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/MISC/pair_nm_cut_coul_cut.cpp b/src/MISC/pair_nm_cut_coul_cut.cpp index df8a34062a..270f4080ee 100644 --- a/src/MISC/pair_nm_cut_coul_cut.cpp +++ b/src/MISC/pair_nm_cut_coul_cut.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -369,16 +370,16 @@ void PairNMCutCoulCut::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&e0[i][j],sizeof(double),1,fp); - fread(&r0[i][j],sizeof(double),1,fp); - fread(&nn[i][j],sizeof(double),1,fp); - fread(&mm[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); - fread(&cut_coul[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&e0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&r0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&nn[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&mm[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&e0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&r0[i][j],1,MPI_DOUBLE,0,world); @@ -410,11 +411,11 @@ void PairNMCutCoulCut::write_restart_settings(FILE *fp) void PairNMCutCoulCut::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_coul_global,1,MPI_DOUBLE,0,world); diff --git a/src/MISC/pair_nm_cut_coul_long.cpp b/src/MISC/pair_nm_cut_coul_long.cpp index 4109fb0d9e..b63ede2b63 100644 --- a/src/MISC/pair_nm_cut_coul_long.cpp +++ b/src/MISC/pair_nm_cut_coul_long.cpp @@ -28,6 +28,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -413,15 +414,15 @@ void PairNMCutCoulLong::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&e0[i][j],sizeof(double),1,fp); - fread(&r0[i][j],sizeof(double),1,fp); - fread(&nn[i][j],sizeof(double),1,fp); - fread(&mm[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&e0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&r0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&nn[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&mm[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&e0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&r0[i][j],1,MPI_DOUBLE,0,world); @@ -454,13 +455,13 @@ void PairNMCutCoulLong::write_restart_settings(FILE *fp) void PairNMCutCoulLong::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); - fread(&ncoultablebits,sizeof(int),1,fp); - fread(&tabinner,sizeof(double),1,fp); + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error); } MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp index 8a45f29368..161ad90ea3 100644 --- a/src/MOLECULE/angle_charmm.cpp +++ b/src/MOLECULE/angle_charmm.cpp @@ -26,6 +26,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -245,10 +246,10 @@ void AngleCharmm::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nangletypes,fp); - fread(&theta0[1],sizeof(double),atom->nangletypes,fp); - fread(&k_ub[1],sizeof(double),atom->nangletypes,fp); - fread(&r_ub[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&k_ub[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&r_ub[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp index 645cf66ff2..59593d2448 100644 --- a/src/MOLECULE/angle_cosine.cpp +++ b/src/MOLECULE/angle_cosine.cpp @@ -22,6 +22,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -193,7 +194,7 @@ void AngleCosine::read_restart(FILE *fp) { allocate(); - if (comm->me == 0) fread(&k[1],sizeof(double),atom->nangletypes,fp); + if (comm->me == 0) utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,NULL,error); MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; diff --git a/src/MOLECULE/angle_cosine_periodic.cpp b/src/MOLECULE/angle_cosine_periodic.cpp index 22c2f7ce8b..95f299683e 100644 --- a/src/MOLECULE/angle_cosine_periodic.cpp +++ b/src/MOLECULE/angle_cosine_periodic.cpp @@ -27,6 +27,7 @@ #include "math_special.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -246,9 +247,9 @@ void AngleCosinePeriodic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nangletypes,fp); - fread(&b[1],sizeof(int),atom->nangletypes,fp); - fread(&multiplicity[1],sizeof(int),atom->nangletypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&b[1],sizeof(int),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&multiplicity[1],sizeof(int),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp index 56b3ee58cf..9056600c3f 100644 --- a/src/MOLECULE/angle_cosine_squared.cpp +++ b/src/MOLECULE/angle_cosine_squared.cpp @@ -26,6 +26,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -215,8 +216,8 @@ void AngleCosineSquared::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nangletypes,fp); - fread(&theta0[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index 2e96884c9d..baeb9a8ed8 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -22,6 +22,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -215,8 +216,8 @@ void AngleHarmonic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nangletypes,fp); - fread(&theta0[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 54046c2ba8..b6439084a6 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -29,6 +29,7 @@ #include "memory.h" #include "error.h" #include "utils.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -309,8 +310,8 @@ void AngleTable::write_restart_settings(FILE *fp) void AngleTable::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&tabstyle,sizeof(int),1,fp); - fread(&tablength,sizeof(int),1,fp); + utils::sfread(FLERR,&tabstyle,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tablength,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&tabstyle,1,MPI_INT,0,world); MPI_Bcast(&tablength,1,MPI_INT,0,world); diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index 776291701b..b8e197a344 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -21,6 +21,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -215,10 +216,10 @@ void BondFENE::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nbondtypes,fp); - fread(&r0[1],sizeof(double),atom->nbondtypes,fp); - fread(&epsilon[1],sizeof(double),atom->nbondtypes,fp); - fread(&sigma[1],sizeof(double),atom->nbondtypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&epsilon[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&sigma[1],sizeof(double),atom->nbondtypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp index d03dfd9125..9cdc2639a5 100644 --- a/src/MOLECULE/bond_fene_expand.cpp +++ b/src/MOLECULE/bond_fene_expand.cpp @@ -21,6 +21,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -224,11 +225,11 @@ void BondFENEExpand::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nbondtypes,fp); - fread(&r0[1],sizeof(double),atom->nbondtypes,fp); - fread(&epsilon[1],sizeof(double),atom->nbondtypes,fp); - fread(&sigma[1],sizeof(double),atom->nbondtypes,fp); - fread(&shift[1],sizeof(double),atom->nbondtypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&epsilon[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&sigma[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&shift[1],sizeof(double),atom->nbondtypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp index 284c9202fd..6732cc4457 100644 --- a/src/MOLECULE/bond_gromos.cpp +++ b/src/MOLECULE/bond_gromos.cpp @@ -24,6 +24,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -166,8 +167,8 @@ void BondGromos::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nbondtypes,fp); - fread(&r0[1],sizeof(double),atom->nbondtypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp index 7b19034629..569c92f99d 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -21,6 +21,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -167,8 +168,8 @@ void BondHarmonic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nbondtypes,fp); - fread(&r0[1],sizeof(double),atom->nbondtypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp index 6e16070cae..249f92928f 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -24,6 +24,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -171,9 +172,9 @@ void BondMorse::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&d0[1],sizeof(double),atom->nbondtypes,fp); - fread(&alpha[1],sizeof(double),atom->nbondtypes,fp); - fread(&r0[1],sizeof(double),atom->nbondtypes,fp); + utils::sfread(FLERR,&d0[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&alpha[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,NULL,error); } MPI_Bcast(&d0[1],atom->nbondtypes,MPI_DOUBLE,0,world); MPI_Bcast(&alpha[1],atom->nbondtypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/bond_nonlinear.cpp b/src/MOLECULE/bond_nonlinear.cpp index e06b1b9aac..ee943ad28f 100644 --- a/src/MOLECULE/bond_nonlinear.cpp +++ b/src/MOLECULE/bond_nonlinear.cpp @@ -20,6 +20,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -166,9 +167,9 @@ void BondNonlinear::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&epsilon[1],sizeof(double),atom->nbondtypes,fp); - fread(&r0[1],sizeof(double),atom->nbondtypes,fp); - fread(&lamda[1],sizeof(double),atom->nbondtypes,fp); + utils::sfread(FLERR,&epsilon[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&lamda[1],sizeof(double),atom->nbondtypes,fp,NULL,error); } MPI_Bcast(&epsilon[1],atom->nbondtypes,MPI_DOUBLE,0,world); MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index 352b642bbe..813e322473 100644 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -25,6 +25,7 @@ #include "pair.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -275,11 +276,11 @@ void BondQuartic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nbondtypes,fp); - fread(&b1[1],sizeof(double),atom->nbondtypes,fp); - fread(&b2[1],sizeof(double),atom->nbondtypes,fp); - fread(&rc[1],sizeof(double),atom->nbondtypes,fp); - fread(&u0[1],sizeof(double),atom->nbondtypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&b1[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&b2[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&rc[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&u0[1],sizeof(double),atom->nbondtypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); MPI_Bcast(&b1[1],atom->nbondtypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index ce41303a7d..20e4e311c8 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -252,8 +252,8 @@ void BondTable::write_restart_settings(FILE *fp) void BondTable::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&tabstyle,sizeof(int),1,fp); - fread(&tablength,sizeof(int),1,fp); + utils::sfread(FLERR,&tabstyle,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tablength,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&tabstyle,1,MPI_INT,0,world); MPI_Bcast(&tablength,1,MPI_INT,0,world); diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index 8cc0713024..e66165efd7 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -29,6 +29,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -423,11 +424,11 @@ void DihedralCharmm::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp); - fread(&shift[1],sizeof(int),atom->ndihedraltypes,fp); - fread(&weight[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&weightflag,sizeof(int),1,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&shift[1],sizeof(int),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&weight[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&weightflag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&k[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); MPI_Bcast(&multiplicity[1],atom->ndihedraltypes,MPI_INT,0,world); diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp index f384c4cd36..efff35d9c5 100644 --- a/src/MOLECULE/dihedral_charmmfsw.cpp +++ b/src/MOLECULE/dihedral_charmmfsw.cpp @@ -32,6 +32,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -466,11 +467,11 @@ void DihedralCharmmfsw::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp); - fread(&shift[1],sizeof(int),atom->ndihedraltypes,fp); - fread(&weight[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&weightflag,sizeof(int),1,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&shift[1],sizeof(int),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&weight[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&weightflag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&k[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); MPI_Bcast(&multiplicity[1],atom->ndihedraltypes,MPI_INT,0,world); diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp index 4f6a88eca5..48adf07903 100644 --- a/src/MOLECULE/dihedral_harmonic.cpp +++ b/src/MOLECULE/dihedral_harmonic.cpp @@ -25,6 +25,7 @@ #include "update.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -327,9 +328,9 @@ void DihedralHarmonic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&sign[1],sizeof(int),atom->ndihedraltypes,fp); - fread(&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&sign[1],sizeof(int),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); MPI_Bcast(&sign[1],atom->ndihedraltypes,MPI_INT,0,world); diff --git a/src/MOLECULE/dihedral_helix.cpp b/src/MOLECULE/dihedral_helix.cpp index 56f7a3b5e8..26461883c6 100644 --- a/src/MOLECULE/dihedral_helix.cpp +++ b/src/MOLECULE/dihedral_helix.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -322,9 +323,9 @@ void DihedralHelix::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&aphi[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&bphi[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&cphi[1],sizeof(double),atom->ndihedraltypes,fp); + utils::sfread(FLERR,&aphi[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&bphi[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&cphi[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); } MPI_Bcast(&aphi[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); MPI_Bcast(&bphi[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp index eda7cede3e..b5db685247 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -25,6 +25,7 @@ #include "update.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -318,11 +319,11 @@ void DihedralMultiHarmonic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&a1[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&a2[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&a3[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&a4[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&a5[1],sizeof(double),atom->ndihedraltypes,fp); + utils::sfread(FLERR,&a1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&a2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&a3[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&a4[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&a5[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); } MPI_Bcast(&a1[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); MPI_Bcast(&a2[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp index 556efd850a..5dd268b39f 100644 --- a/src/MOLECULE/dihedral_opls.cpp +++ b/src/MOLECULE/dihedral_opls.cpp @@ -25,6 +25,7 @@ #include "update.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -330,10 +331,10 @@ void DihedralOPLS::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k1[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&k2[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&k3[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&k4[1],sizeof(double),atom->ndihedraltypes,fp); + utils::sfread(FLERR,&k1[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&k2[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&k3[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&k4[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); } MPI_Bcast(&k1[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); MPI_Bcast(&k2[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp index abd2d4e11e..0ffb3f3c31 100644 --- a/src/MOLECULE/improper_cvff.cpp +++ b/src/MOLECULE/improper_cvff.cpp @@ -21,6 +21,7 @@ #include "update.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -333,9 +334,9 @@ void ImproperCvff::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nimpropertypes,fp); - fread(&sign[1],sizeof(int),atom->nimpropertypes,fp); - fread(&multiplicity[1],sizeof(int),atom->nimpropertypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&sign[1],sizeof(int),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&multiplicity[1],sizeof(int),atom->nimpropertypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world); MPI_Bcast(&sign[1],atom->nimpropertypes,MPI_INT,0,world); diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp index 778fe646e1..e90bc04c90 100644 --- a/src/MOLECULE/improper_harmonic.cpp +++ b/src/MOLECULE/improper_harmonic.cpp @@ -22,6 +22,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -274,8 +275,8 @@ void ImproperHarmonic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nimpropertypes,fp); - fread(&chi[1],sizeof(double),atom->nimpropertypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&chi[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world); MPI_Bcast(&chi[1],atom->nimpropertypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp index d3adf19993..5259b6baf4 100644 --- a/src/MOLECULE/improper_umbrella.cpp +++ b/src/MOLECULE/improper_umbrella.cpp @@ -26,6 +26,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -315,9 +316,9 @@ void ImproperUmbrella::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&kw[1],sizeof(double),atom->nimpropertypes,fp); - fread(&w0[1],sizeof(double),atom->nimpropertypes,fp); - fread(&C[1],sizeof(double),atom->nimpropertypes,fp); + utils::sfread(FLERR,&kw[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&w0[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&C[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); } MPI_Bcast(&kw[1],atom->nimpropertypes,MPI_DOUBLE,0,world); MPI_Bcast(&w0[1],atom->nimpropertypes,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index 5ebfe0a110..0712f6be73 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -26,6 +26,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -374,14 +375,14 @@ void PairLJCharmmCoulCharmm::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&eps14[i][j],sizeof(double),1,fp); - fread(&sigma14[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&eps14[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma14[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -435,12 +436,12 @@ void PairLJCharmmCoulCharmm::write_restart_settings(FILE *fp) void PairLJCharmmCoulCharmm::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_lj_inner,sizeof(double),1,fp); - fread(&cut_lj,sizeof(double),1,fp); - fread(&cut_coul_inner,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_lj_inner,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul_inner,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_lj_inner,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_lj,1,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp index 4fb7cc5229..026b96c00c 100644 --- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp +++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp @@ -31,6 +31,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -432,14 +433,14 @@ void PairLJCharmmfswCoulCharmmfsh::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&eps14[i][j],sizeof(double),1,fp); - fread(&sigma14[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&eps14[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma14[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -469,11 +470,11 @@ void PairLJCharmmfswCoulCharmmfsh::write_restart_settings(FILE *fp) void PairLJCharmmfswCoulCharmmfsh::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_lj_inner,sizeof(double),1,fp); - fread(&cut_lj,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_lj_inner,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_lj_inner,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_lj,1,MPI_DOUBLE,0,world); diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index e5f25a511b..673fb83066 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -30,6 +30,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -617,13 +618,13 @@ void PairLJCutTIP4PCut::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -659,17 +660,17 @@ void PairLJCutTIP4PCut::write_restart_settings(FILE *fp) void PairLJCutTIP4PCut::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&typeO,sizeof(int),1,fp); - fread(&typeH,sizeof(int),1,fp); - fread(&typeB,sizeof(int),1,fp); - fread(&typeA,sizeof(int),1,fp); - fread(&qdist,sizeof(double),1,fp); - - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&typeO,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&typeH,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&typeB,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&typeA,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&qdist,sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&typeO,1,MPI_INT,0,world); diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp index 3a6702c9b2..334dbf89c8 100644 --- a/src/MOLECULE/pair_tip4p_cut.cpp +++ b/src/MOLECULE/pair_tip4p_cut.cpp @@ -28,6 +28,7 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -474,7 +475,7 @@ void PairTIP4PCut::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); } } @@ -501,13 +502,13 @@ void PairTIP4PCut::write_restart_settings(FILE *fp) void PairTIP4PCut::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&typeO,sizeof(int),1,fp); - fread(&typeH,sizeof(int),1,fp); - fread(&typeB,sizeof(int),1,fp); - fread(&typeA,sizeof(int),1,fp); - fread(&qdist,sizeof(double),1,fp); + utils::sfread(FLERR,&typeO,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&typeH,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&typeB,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&typeA,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&qdist,sizeof(double),1,fp,NULL,error); - fread(&cut_coul,sizeof(double),1,fp); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); } MPI_Bcast(&typeO,1,MPI_INT,0,world); diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp index 2579a9b75a..595070265c 100644 --- a/src/PERI/pair_peri_eps.cpp +++ b/src/PERI/pair_peri_eps.cpp @@ -31,6 +31,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -564,16 +565,16 @@ void PairPeriEPS::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&bulkmodulus[i][j],sizeof(double),1,fp); - fread(&shearmodulus[i][j],sizeof(double),1,fp); - fread(&s00[i][j],sizeof(double),1,fp); - fread(&alpha[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); - fread(&m_yieldstress[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&bulkmodulus[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&shearmodulus[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&s00[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alpha[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&m_yieldstress[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&bulkmodulus[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&shearmodulus[i][j],1,MPI_DOUBLE,0,world); diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp index f32ce5fb1c..18fee8eeb8 100644 --- a/src/PERI/pair_peri_lps.cpp +++ b/src/PERI/pair_peri_lps.cpp @@ -31,6 +31,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "math_const.h" using namespace LAMMPS_NS; @@ -489,15 +490,15 @@ void PairPeriLPS::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&bulkmodulus[i][j],sizeof(double),1,fp); - fread(&shearmodulus[i][j],sizeof(double),1,fp); - fread(&s00[i][j],sizeof(double),1,fp); - fread(&alpha[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&bulkmodulus[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&shearmodulus[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&s00[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alpha[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&bulkmodulus[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&shearmodulus[i][j],1,MPI_DOUBLE,0,world); diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp index ceab40d88d..c268bec6ed 100644 --- a/src/PERI/pair_peri_pmb.cpp +++ b/src/PERI/pair_peri_pmb.cpp @@ -32,6 +32,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -418,14 +419,14 @@ void PairPeriPMB::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&kspring[i][j],sizeof(double),1,fp); - fread(&s00[i][j],sizeof(double),1,fp); - fread(&alpha[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&kspring[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&s00[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alpha[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&kspring[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&s00[i][j],1,MPI_DOUBLE,0,world); diff --git a/src/PERI/pair_peri_ves.cpp b/src/PERI/pair_peri_ves.cpp index bd1eaa5fd2..a0b33def16 100644 --- a/src/PERI/pair_peri_ves.cpp +++ b/src/PERI/pair_peri_ves.cpp @@ -31,6 +31,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "update.h" using namespace LAMMPS_NS; @@ -547,17 +548,17 @@ void PairPeriVES::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&bulkmodulus[i][j],sizeof(double),1,fp); - fread(&shearmodulus[i][j],sizeof(double),1,fp); - fread(&s00[i][j],sizeof(double),1,fp); - fread(&alpha[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); - fread(&m_lambdai[i][j],sizeof(double),1,fp); - fread(&m_taubi[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&bulkmodulus[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&shearmodulus[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&s00[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alpha[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&m_lambdai[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&m_taubi[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&bulkmodulus[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&shearmodulus[i][j],1,MPI_DOUBLE,0,world); diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index ebcc59d499..e0a9405a3a 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -38,7 +38,7 @@ #include "modify.h" #include "error.h" #include "update.h" - +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -500,11 +500,11 @@ void PairSpinDipoleCut::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&cut_spin_long[i][j],sizeof(int),1,fp); + utils::sfread(FLERR,&cut_spin_long[i][j],sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world); } @@ -529,8 +529,8 @@ void PairSpinDipoleCut::write_restart_settings(FILE *fp) void PairSpinDipoleCut::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_spin_long_global,sizeof(double),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_spin_long_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_spin_long_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index bb42fb70b4..878325a90f 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -34,7 +34,7 @@ #include "modify.h" #include "error.h" #include "update.h" - +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -566,11 +566,11 @@ void PairSpinDipoleLong::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&cut_spin_long[i][j],sizeof(int),1,fp); + utils::sfread(FLERR,&cut_spin_long[i][j],sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world); } @@ -595,8 +595,8 @@ void PairSpinDipoleLong::write_restart_settings(FILE *fp) void PairSpinDipoleLong::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_spin_long_global,sizeof(double),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_spin_long_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_spin_long_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 3fee84d5fc..403b2a3801 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -37,6 +37,7 @@ #include "memory.h" #include "modify.h" #include "update.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -532,18 +533,18 @@ void PairSpinDmi::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&DM[i][j],sizeof(double),1,fp); - fread(&v_dmx[i][j],sizeof(double),1,fp); - fread(&v_dmy[i][j],sizeof(double),1,fp); - fread(&v_dmz[i][j],sizeof(double),1,fp); - fread(&vmech_dmx[i][j],sizeof(double),1,fp); - fread(&vmech_dmy[i][j],sizeof(double),1,fp); - fread(&vmech_dmz[i][j],sizeof(double),1,fp); - fread(&cut_spin_dmi[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&DM[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&v_dmx[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&v_dmy[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&v_dmz[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&vmech_dmx[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&vmech_dmy[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&vmech_dmz[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_spin_dmi[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&DM[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&v_dmx[i][j],1,MPI_DOUBLE,0,world); @@ -577,9 +578,9 @@ void PairSpinDmi::write_restart_settings(FILE *fp) void PairSpinDmi::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_spin_dmi_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_spin_dmi_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_spin_dmi_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 7a54eba9d7..7124037664 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -37,6 +37,7 @@ #include "memory.h" #include "modify.h" #include "update.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -497,15 +498,15 @@ void PairSpinExchange::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&J1_mag[i][j],sizeof(double),1,fp); - fread(&J1_mech[i][j],sizeof(double),1,fp); - fread(&J2[i][j],sizeof(double),1,fp); - fread(&J3[i][j],sizeof(double),1,fp); - fread(&cut_spin_exchange[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&J1_mag[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&J1_mech[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&J2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&J3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_spin_exchange[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&J1_mag[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&J1_mech[i][j],1,MPI_DOUBLE,0,world); @@ -536,9 +537,9 @@ void PairSpinExchange::write_restart_settings(FILE *fp) void PairSpinExchange::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_spin_exchange_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_spin_exchange_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_spin_exchange_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index 6756ebc3cc..8c0980c0b5 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -37,6 +37,7 @@ #include "memory.h" #include "modify.h" #include "update.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -516,15 +517,15 @@ void PairSpinMagelec::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&ME[i][j],sizeof(double),1,fp); - fread(&v_mex[i][j],sizeof(double),1,fp); - fread(&v_mey[i][j],sizeof(double),1,fp); - fread(&v_mez[i][j],sizeof(double),1,fp); - fread(&cut_spin_magelec[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&ME[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&v_mex[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&v_mey[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&v_mez[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_spin_magelec[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&ME[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&v_mex[i][j],1,MPI_DOUBLE,0,world); @@ -554,9 +555,9 @@ void PairSpinMagelec::write_restart_settings(FILE *fp) void PairSpinMagelec::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_spin_magelec_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_spin_magelec_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_spin_magelec_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 017682593a..1dd898a9cb 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -37,6 +37,7 @@ #include "memory.h" #include "modify.h" #include "update.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -685,19 +686,19 @@ void PairSpinNeel::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&g1[i][j],sizeof(double),1,fp); - fread(&g1_mech[i][j],sizeof(double),1,fp); - fread(&g2[i][j],sizeof(double),1,fp); - fread(&g3[i][j],sizeof(double),1,fp); - fread(&q1[i][j],sizeof(double),1,fp); - fread(&q1_mech[i][j],sizeof(double),1,fp); - fread(&q2[i][j],sizeof(double),1,fp); - fread(&q3[i][j],sizeof(double),1,fp); - fread(&cut_spin_neel[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&g1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&g1_mech[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&g2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&g3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&q1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&q1_mech[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&q2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&q3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_spin_neel[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&g1[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&g1_mech[i][j],1,MPI_DOUBLE,0,world); @@ -731,9 +732,9 @@ void PairSpinNeel::write_restart_settings(FILE *fp) void PairSpinNeel::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_spin_neel_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_spin_neel_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_spin_neel_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp index 75ebb0e251..c1cd804ce5 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.cpp +++ b/src/USER-AWPMD/pair_awpmd_cut.cpp @@ -32,6 +32,7 @@ #include "neigh_request.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "logexc.h" #include "vector_3.h" @@ -600,10 +601,10 @@ void PairAWPMDCut::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { - if (me == 0) fread(&cut[i][j],sizeof(double),1,fp); + if (me == 0) utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); } } @@ -627,9 +628,9 @@ void PairAWPMDCut::write_restart_settings(FILE *fp) void PairAWPMDCut::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index f549fc423d..1cb332df8f 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -24,6 +24,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "atom_vec_ellipsoid.h" #include "math_extra.h" @@ -379,9 +380,9 @@ void BondOxdnaFene::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nbondtypes,fp); - fread(&Delta[1],sizeof(double),atom->nbondtypes,fp); - fread(&r0[1],sizeof(double),atom->nbondtypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&Delta[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); MPI_Bcast(&Delta[1],atom->nbondtypes,MPI_DOUBLE,0,world); diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp index 609b63e27f..3687c27b31 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "atom_vec_ellipsoid.h" #include "math_extra.h" @@ -829,47 +830,47 @@ void PairOxdna2Coaxstk::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&k_cxst[i][j],sizeof(double),1,fp); - fread(&cut_cxst_0[i][j],sizeof(double),1,fp); - fread(&cut_cxst_c[i][j],sizeof(double),1,fp); - fread(&cut_cxst_lo[i][j],sizeof(double),1,fp); - fread(&cut_cxst_hi[i][j],sizeof(double),1,fp); - fread(&cut_cxst_lc[i][j],sizeof(double),1,fp); - fread(&cut_cxst_hc[i][j],sizeof(double),1,fp); - fread(&b_cxst_lo[i][j],sizeof(double),1,fp); - fread(&b_cxst_hi[i][j],sizeof(double),1,fp); - - fread(&a_cxst1[i][j],sizeof(double),1,fp); - fread(&theta_cxst1_0[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst1_ast[i][j],sizeof(double),1,fp); - fread(&b_cxst1[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst1_c[i][j],sizeof(double),1,fp); - - fread(&a_cxst4[i][j],sizeof(double),1,fp); - fread(&theta_cxst4_0[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst4_ast[i][j],sizeof(double),1,fp); - fread(&b_cxst4[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst4_c[i][j],sizeof(double),1,fp); - - fread(&a_cxst5[i][j],sizeof(double),1,fp); - fread(&theta_cxst5_0[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst5_ast[i][j],sizeof(double),1,fp); - fread(&b_cxst5[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst5_c[i][j],sizeof(double),1,fp); - - fread(&a_cxst6[i][j],sizeof(double),1,fp); - fread(&theta_cxst6_0[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst6_ast[i][j],sizeof(double),1,fp); - fread(&b_cxst6[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst6_c[i][j],sizeof(double),1,fp); - - fread(&AA_cxst1[i][j],sizeof(double),1,fp); - fread(&BB_cxst1[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&k_cxst[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_cxst_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_cxst_c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_cxst_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_cxst_hi[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_cxst_lc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_cxst_hc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst_hi[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_cxst1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_cxst1_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst1_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst1_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_cxst4[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_cxst4_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst4_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst4[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst4_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_cxst5[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_cxst5_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst5_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst5[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst5_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_cxst6[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_cxst6_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst6_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst6[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst6_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&AA_cxst1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&BB_cxst1[i][j],sizeof(double),1,fp,NULL,error); } @@ -933,9 +934,9 @@ void PairOxdna2Coaxstk::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp index 630dd7a559..5f2d1d24c8 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.cpp +++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp @@ -25,6 +25,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "atom_vec_ellipsoid.h" #include "math_extra.h" @@ -450,16 +451,16 @@ void PairOxdna2Dh::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&kappa_dh[i][j],sizeof(double),1,fp); - fread(&qeff_dh_pf[i][j],sizeof(double),1,fp); - fread(&b_dh[i][j],sizeof(double),1,fp); - fread(&cut_dh_ast[i][j],sizeof(double),1,fp); - fread(&cut_dh_c[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&kappa_dh[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&qeff_dh_pf[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_dh[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_dh_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_dh_c[i][j],sizeof(double),1,fp,NULL,error); } @@ -492,9 +493,9 @@ void PairOxdna2Dh::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp index d71acc2029..61efb5522c 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "atom_vec_ellipsoid.h" #include "math_extra.h" @@ -988,53 +989,53 @@ void PairOxdnaCoaxstk::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&k_cxst[i][j],sizeof(double),1,fp); - fread(&cut_cxst_0[i][j],sizeof(double),1,fp); - fread(&cut_cxst_c[i][j],sizeof(double),1,fp); - fread(&cut_cxst_lo[i][j],sizeof(double),1,fp); - fread(&cut_cxst_hi[i][j],sizeof(double),1,fp); - fread(&cut_cxst_lc[i][j],sizeof(double),1,fp); - fread(&cut_cxst_hc[i][j],sizeof(double),1,fp); - fread(&b_cxst_lo[i][j],sizeof(double),1,fp); - fread(&b_cxst_hi[i][j],sizeof(double),1,fp); - - fread(&a_cxst1[i][j],sizeof(double),1,fp); - fread(&theta_cxst1_0[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst1_ast[i][j],sizeof(double),1,fp); - fread(&b_cxst1[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst1_c[i][j],sizeof(double),1,fp); - - fread(&a_cxst4[i][j],sizeof(double),1,fp); - fread(&theta_cxst4_0[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst4_ast[i][j],sizeof(double),1,fp); - fread(&b_cxst4[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst4_c[i][j],sizeof(double),1,fp); - - fread(&a_cxst5[i][j],sizeof(double),1,fp); - fread(&theta_cxst5_0[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst5_ast[i][j],sizeof(double),1,fp); - fread(&b_cxst5[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst5_c[i][j],sizeof(double),1,fp); - - fread(&a_cxst6[i][j],sizeof(double),1,fp); - fread(&theta_cxst6_0[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst6_ast[i][j],sizeof(double),1,fp); - fread(&b_cxst6[i][j],sizeof(double),1,fp); - fread(&dtheta_cxst6_c[i][j],sizeof(double),1,fp); - - fread(&a_cxst3p[i][j],sizeof(double),1,fp); - fread(&cosphi_cxst3p_ast[i][j],sizeof(double),1,fp); - fread(&b_cxst3p[i][j],sizeof(double),1,fp); - fread(&cosphi_cxst3p_c[i][j],sizeof(double),1,fp); - fread(&a_cxst4p[i][j],sizeof(double),1,fp); - fread(&cosphi_cxst4p_ast[i][j],sizeof(double),1,fp); - fread(&b_cxst4p[i][j],sizeof(double),1,fp); - fread(&cosphi_cxst4p_c[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&k_cxst[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_cxst_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_cxst_c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_cxst_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_cxst_hi[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_cxst_lc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_cxst_hc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst_hi[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_cxst1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_cxst1_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst1_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst1_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_cxst4[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_cxst4_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst4_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst4[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst4_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_cxst5[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_cxst5_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst5_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst5[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst5_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_cxst6[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_cxst6_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst6_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst6[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_cxst6_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_cxst3p[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cosphi_cxst3p_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst3p[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cosphi_cxst3p_c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&a_cxst4p[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cosphi_cxst4p_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_cxst4p[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cosphi_cxst4p_c[i][j],sizeof(double),1,fp,NULL,error); } @@ -1104,9 +1105,9 @@ void PairOxdnaCoaxstk::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp index f187fc7403..08d0d8b132 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna_excv.cpp @@ -26,6 +26,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "atom_vec_ellipsoid.h" #include "math_extra.h" @@ -710,26 +711,26 @@ void PairOxdnaExcv::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon_ss[i][j],sizeof(double),1,fp); - fread(&sigma_ss[i][j],sizeof(double),1,fp); - fread(&cut_ss_ast[i][j],sizeof(double),1,fp); - fread(&b_ss[i][j],sizeof(double),1,fp); - fread(&cut_ss_c[i][j],sizeof(double),1,fp); - fread(&epsilon_sb[i][j],sizeof(double),1,fp); - fread(&sigma_sb[i][j],sizeof(double),1,fp); - fread(&cut_sb_ast[i][j],sizeof(double),1,fp); - fread(&b_sb[i][j],sizeof(double),1,fp); - fread(&cut_sb_c[i][j],sizeof(double),1,fp); - fread(&epsilon_bb[i][j],sizeof(double),1,fp); - fread(&sigma_bb[i][j],sizeof(double),1,fp); - fread(&cut_bb_ast[i][j],sizeof(double),1,fp); - fread(&b_bb[i][j],sizeof(double),1,fp); - fread(&cut_bb_c[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon_ss[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma_ss[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_ss_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_ss[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_ss_c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&epsilon_sb[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma_sb[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_sb_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_sb[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_sb_c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&epsilon_bb[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma_bb[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_bb_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_bb[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_bb_c[i][j],sizeof(double),1,fp,NULL,error); } @@ -772,9 +773,9 @@ void PairOxdnaExcv::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp index e9852d0e38..01339cda4d 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.cpp +++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp @@ -26,6 +26,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "atom_vec_ellipsoid.h" #include "math_extra.h" @@ -973,58 +974,58 @@ void PairOxdnaHbond::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon_hb[i][j],sizeof(double),1,fp); - fread(&a_hb[i][j],sizeof(double),1,fp); - fread(&cut_hb_0[i][j],sizeof(double),1,fp); - fread(&cut_hb_c[i][j],sizeof(double),1,fp); - fread(&cut_hb_lo[i][j],sizeof(double),1,fp); - fread(&cut_hb_hi[i][j],sizeof(double),1,fp); - fread(&cut_hb_lc[i][j],sizeof(double),1,fp); - fread(&cut_hb_hc[i][j],sizeof(double),1,fp); - fread(&b_hb_lo[i][j],sizeof(double),1,fp); - fread(&b_hb_hi[i][j],sizeof(double),1,fp); - fread(&shift_hb[i][j],sizeof(double),1,fp); - - fread(&a_hb1[i][j],sizeof(double),1,fp); - fread(&theta_hb1_0[i][j],sizeof(double),1,fp); - fread(&dtheta_hb1_ast[i][j],sizeof(double),1,fp); - fread(&b_hb1[i][j],sizeof(double),1,fp); - fread(&dtheta_hb1_c[i][j],sizeof(double),1,fp); - - fread(&a_hb2[i][j],sizeof(double),1,fp); - fread(&theta_hb2_0[i][j],sizeof(double),1,fp); - fread(&dtheta_hb2_ast[i][j],sizeof(double),1,fp); - fread(&b_hb2[i][j],sizeof(double),1,fp); - fread(&dtheta_hb2_c[i][j],sizeof(double),1,fp); - - fread(&a_hb3[i][j],sizeof(double),1,fp); - fread(&theta_hb3_0[i][j],sizeof(double),1,fp); - fread(&dtheta_hb3_ast[i][j],sizeof(double),1,fp); - fread(&b_hb3[i][j],sizeof(double),1,fp); - fread(&dtheta_hb3_c[i][j],sizeof(double),1,fp); - - fread(&a_hb4[i][j],sizeof(double),1,fp); - fread(&theta_hb4_0[i][j],sizeof(double),1,fp); - fread(&dtheta_hb4_ast[i][j],sizeof(double),1,fp); - fread(&b_hb4[i][j],sizeof(double),1,fp); - fread(&dtheta_hb4_c[i][j],sizeof(double),1,fp); - - fread(&a_hb7[i][j],sizeof(double),1,fp); - fread(&theta_hb7_0[i][j],sizeof(double),1,fp); - fread(&dtheta_hb7_ast[i][j],sizeof(double),1,fp); - fread(&b_hb7[i][j],sizeof(double),1,fp); - fread(&dtheta_hb7_c[i][j],sizeof(double),1,fp); - - fread(&a_hb8[i][j],sizeof(double),1,fp); - fread(&theta_hb8_0[i][j],sizeof(double),1,fp); - fread(&dtheta_hb8_ast[i][j],sizeof(double),1,fp); - fread(&b_hb8[i][j],sizeof(double),1,fp); - fread(&dtheta_hb8_c[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon_hb[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&a_hb[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_hb_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_hb_c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_hb_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_hb_hi[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_hb_lc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_hb_hc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_hb_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_hb_hi[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&shift_hb[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_hb1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_hb1_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_hb1_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_hb1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_hb1_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_hb2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_hb2_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_hb2_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_hb2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_hb2_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_hb3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_hb3_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_hb3_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_hb3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_hb3_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_hb4[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_hb4_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_hb4_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_hb4[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_hb4_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_hb7[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_hb7_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_hb7_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_hb7[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_hb7_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_hb8[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_hb8_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_hb8_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_hb8[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_hb8_c[i][j],sizeof(double),1,fp,NULL,error); } @@ -1099,9 +1100,9 @@ void PairOxdnaHbond::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp index 3d0c4e9136..3e4421835a 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.cpp +++ b/src/USER-CGDNA/pair_oxdna_stk.cpp @@ -26,6 +26,7 @@ #include "neighbor.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "atom_vec_ellipsoid.h" #include "math_extra.h" @@ -1079,49 +1080,49 @@ void PairOxdnaStk::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon_st[i][j],sizeof(double),1,fp); - fread(&a_st[i][j],sizeof(double),1,fp); - fread(&cut_st_0[i][j],sizeof(double),1,fp); - fread(&cut_st_c[i][j],sizeof(double),1,fp); - fread(&cut_st_lo[i][j],sizeof(double),1,fp); - fread(&cut_st_hi[i][j],sizeof(double),1,fp); - fread(&cut_st_lc[i][j],sizeof(double),1,fp); - fread(&cut_st_hc[i][j],sizeof(double),1,fp); - fread(&b_st_lo[i][j],sizeof(double),1,fp); - fread(&b_st_hi[i][j],sizeof(double),1,fp); - fread(&shift_st[i][j],sizeof(double),1,fp); - - fread(&a_st4[i][j],sizeof(double),1,fp); - fread(&theta_st4_0[i][j],sizeof(double),1,fp); - fread(&dtheta_st4_ast[i][j],sizeof(double),1,fp); - fread(&b_st4[i][j],sizeof(double),1,fp); - fread(&dtheta_st4_c[i][j],sizeof(double),1,fp); - - fread(&a_st5[i][j],sizeof(double),1,fp); - fread(&theta_st5_0[i][j],sizeof(double),1,fp); - fread(&dtheta_st5_ast[i][j],sizeof(double),1,fp); - fread(&b_st5[i][j],sizeof(double),1,fp); - fread(&dtheta_st5_c[i][j],sizeof(double),1,fp); - - fread(&a_st6[i][j],sizeof(double),1,fp); - fread(&theta_st6_0[i][j],sizeof(double),1,fp); - fread(&dtheta_st6_ast[i][j],sizeof(double),1,fp); - fread(&b_st6[i][j],sizeof(double),1,fp); - fread(&dtheta_st6_c[i][j],sizeof(double),1,fp); - - fread(&a_st1[i][j],sizeof(double),1,fp); - fread(&cosphi_st1_ast[i][j],sizeof(double),1,fp); - fread(&b_st1[i][j],sizeof(double),1,fp); - fread(&cosphi_st1_c[i][j],sizeof(double),1,fp); - fread(&a_st2[i][j],sizeof(double),1,fp); - fread(&cosphi_st2_ast[i][j],sizeof(double),1,fp); - fread(&b_st2[i][j],sizeof(double),1,fp); - fread(&cosphi_st2_c[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon_st[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&a_st[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_st_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_st_c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_st_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_st_hi[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_st_lc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_st_hc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st_hi[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&shift_st[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_st4[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_st4_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st4_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st4[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st4_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_st5[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_st5_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st5_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st5[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st5_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_st6[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_st6_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st6_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st6[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st6_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_st1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cosphi_st1_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cosphi_st1_c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&a_st2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cosphi_st2_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cosphi_st2_c[i][j],sizeof(double),1,fp,NULL,error); } @@ -1187,9 +1188,9 @@ void PairOxdnaStk::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp index 95f5694818..a6b8d386c7 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "atom_vec_ellipsoid.h" #include "math_extra.h" @@ -947,56 +948,56 @@ void PairOxdnaXstk::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&k_xst[i][j],sizeof(double),1,fp); - fread(&cut_xst_0[i][j],sizeof(double),1,fp); - fread(&cut_xst_c[i][j],sizeof(double),1,fp); - fread(&cut_xst_lo[i][j],sizeof(double),1,fp); - fread(&cut_xst_hi[i][j],sizeof(double),1,fp); - fread(&cut_xst_lc[i][j],sizeof(double),1,fp); - fread(&cut_xst_hc[i][j],sizeof(double),1,fp); - fread(&b_xst_lo[i][j],sizeof(double),1,fp); - fread(&b_xst_hi[i][j],sizeof(double),1,fp); - - fread(&a_xst1[i][j],sizeof(double),1,fp); - fread(&theta_xst1_0[i][j],sizeof(double),1,fp); - fread(&dtheta_xst1_ast[i][j],sizeof(double),1,fp); - fread(&b_xst1[i][j],sizeof(double),1,fp); - fread(&dtheta_xst1_c[i][j],sizeof(double),1,fp); - - fread(&a_xst2[i][j],sizeof(double),1,fp); - fread(&theta_xst2_0[i][j],sizeof(double),1,fp); - fread(&dtheta_xst2_ast[i][j],sizeof(double),1,fp); - fread(&b_xst2[i][j],sizeof(double),1,fp); - fread(&dtheta_xst2_c[i][j],sizeof(double),1,fp); - - fread(&a_xst3[i][j],sizeof(double),1,fp); - fread(&theta_xst3_0[i][j],sizeof(double),1,fp); - fread(&dtheta_xst3_ast[i][j],sizeof(double),1,fp); - fread(&b_xst3[i][j],sizeof(double),1,fp); - fread(&dtheta_xst3_c[i][j],sizeof(double),1,fp); - - fread(&a_xst4[i][j],sizeof(double),1,fp); - fread(&theta_xst4_0[i][j],sizeof(double),1,fp); - fread(&dtheta_xst4_ast[i][j],sizeof(double),1,fp); - fread(&b_xst4[i][j],sizeof(double),1,fp); - fread(&dtheta_xst4_c[i][j],sizeof(double),1,fp); - - fread(&a_xst7[i][j],sizeof(double),1,fp); - fread(&theta_xst7_0[i][j],sizeof(double),1,fp); - fread(&dtheta_xst7_ast[i][j],sizeof(double),1,fp); - fread(&b_xst7[i][j],sizeof(double),1,fp); - fread(&dtheta_xst7_c[i][j],sizeof(double),1,fp); - - fread(&a_xst8[i][j],sizeof(double),1,fp); - fread(&theta_xst8_0[i][j],sizeof(double),1,fp); - fread(&dtheta_xst8_ast[i][j],sizeof(double),1,fp); - fread(&b_xst8[i][j],sizeof(double),1,fp); - fread(&dtheta_xst8_c[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&k_xst[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_xst_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_xst_c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_xst_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_xst_hi[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_xst_lc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_xst_hc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst_hi[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_xst1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_xst1_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst1_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst1_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_xst2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_xst2_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst2_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst2_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_xst3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_xst3_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst3_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst3_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_xst4[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_xst4_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst4_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst4[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst4_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_xst7[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_xst7_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst7_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst7[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst7_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_xst8[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_xst8_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst8_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst8[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst8_c[i][j],sizeof(double),1,fp,NULL,error); } @@ -1069,9 +1070,9 @@ void PairOxdnaXstk::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); diff --git a/src/USER-CGSDK/angle_sdk.cpp b/src/USER-CGSDK/angle_sdk.cpp index 862c165bbd..11b3a8308c 100644 --- a/src/USER-CGSDK/angle_sdk.cpp +++ b/src/USER-CGSDK/angle_sdk.cpp @@ -30,6 +30,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "lj_sdk_common.h" @@ -332,9 +333,9 @@ void AngleSDK::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nangletypes,fp); - fread(&theta0[1],sizeof(double),atom->nangletypes,fp); - fread(&repscale[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&repscale[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/USER-CGSDK/pair_lj_sdk.cpp b/src/USER-CGSDK/pair_lj_sdk.cpp index 1301dc4155..3e4f8deee8 100644 --- a/src/USER-CGSDK/pair_lj_sdk.cpp +++ b/src/USER-CGSDK/pair_lj_sdk.cpp @@ -26,6 +26,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #define LMP_NEED_SDK_FIND_LJ_TYPE 1 #include "lj_sdk_common.h" @@ -373,14 +374,14 @@ void PairLJSDK::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&lj_type[i][j],sizeof(int),1,fp); - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&lj_type[i][j],sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&lj_type[i][j],1,MPI_INT,0,world); MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); @@ -410,10 +411,10 @@ void PairLJSDK::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp index 62acf00d27..5721e72d08 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp +++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp @@ -28,6 +28,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #define LMP_NEED_SDK_FIND_LJ_TYPE 1 #include "lj_sdk_common.h" @@ -465,14 +466,14 @@ void PairLJSDKCoulLong::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&lj_type[i][j],sizeof(int),1,fp); - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&lj_type[i][j],sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&lj_type[i][j],1,MPI_INT,0,world); MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); @@ -504,13 +505,13 @@ void PairLJSDKCoulLong::write_restart_settings(FILE *fp) void PairLJSDKCoulLong::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); - fread(&ncoultablebits,sizeof(int),1,fp); - fread(&tabinner,sizeof(double),1,fp); + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error); } MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index 1cb9d68d06..a073fae83f 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -30,6 +30,7 @@ #include "memory.h" #include "modify.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -375,13 +376,13 @@ void PairDPDfdt::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); 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(&sigma[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&a0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -410,10 +411,10 @@ void PairDPDfdt::write_restart_settings(FILE *fp) void PairDPDfdt::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); + utils::sfread(FLERR,&temperature,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&seed,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 22741a055d..e48410cb73 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -30,6 +30,7 @@ #include "memory.h" #include "modify.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -476,14 +477,14 @@ void PairDPDfdtEnergy::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); 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(&sigma[i][j],sizeof(double),1,fp); - fread(&kappa[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&a0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&kappa[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -513,9 +514,9 @@ void PairDPDfdtEnergy::write_restart_settings(FILE *fp) void PairDPDfdtEnergy::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); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&seed,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&seed,1,MPI_INT,0,world); diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 5cf2859ae3..5e23113feb 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -24,6 +24,7 @@ #include "math_special.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "modify.h" #include "fix.h" @@ -968,11 +969,11 @@ void PairExp6rx::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); } @@ -998,10 +999,10 @@ void PairExp6rx::write_restart_settings(FILE *fp) void PairExp6rx::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/USER-DPD/pair_multi_lucy.cpp b/src/USER-DPD/pair_multi_lucy.cpp index ffc1562f88..ea09d94535 100644 --- a/src/USER-DPD/pair_multi_lucy.cpp +++ b/src/USER-DPD/pair_multi_lucy.cpp @@ -33,6 +33,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "citeme.h" using namespace LAMMPS_NS; @@ -705,8 +706,8 @@ void PairMultiLucy::write_restart_settings(FILE *fp) void PairMultiLucy::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&tabstyle,sizeof(int),1,fp); - fread(&tablength,sizeof(int),1,fp); + utils::sfread(FLERR,&tabstyle,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tablength,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&tabstyle,1,MPI_INT,0,world); MPI_Bcast(&tablength,1,MPI_INT,0,world); diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index 801e8ff039..f08a49546e 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -33,6 +33,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "citeme.h" #include "modify.h" #include "fix.h" @@ -850,8 +851,8 @@ void PairMultiLucyRX::write_restart_settings(FILE *fp) void PairMultiLucyRX::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&tabstyle,sizeof(int),1,fp); - fread(&tablength,sizeof(int),1,fp); + utils::sfread(FLERR,&tabstyle,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tablength,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&tabstyle,1,MPI_INT,0,world); MPI_Bcast(&tablength,1,MPI_INT,0,world); diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp index 851effd89c..2b1c929769 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp @@ -29,6 +29,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "modify.h" #include "domain.h" @@ -488,16 +489,16 @@ void PairLJCutTholeLong::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&polar[i][j],sizeof(double),1,fp); - fread(&thole[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&polar[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&thole[i][j],sizeof(double),1,fp,NULL,error); ascreen[i][j] = thole[i][j] / pow(polar[i][j], 1./3.); - fread(&cut_lj[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -533,15 +534,15 @@ void PairLJCutTholeLong::write_restart_settings(FILE *fp) void PairLJCutTholeLong::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&thole_global,sizeof(double),1,fp); - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); - fread(&ncoultablebits,sizeof(int),1,fp); - fread(&tabinner,sizeof(double),1,fp); + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&thole_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error); } MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp index 1f81263e95..6eadfa8bf6 100644 --- a/src/USER-DRUDE/pair_thole.cpp +++ b/src/USER-DRUDE/pair_thole.cpp @@ -22,6 +22,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "fix.h" #include "fix_drude.h" #include "domain.h" @@ -311,13 +312,13 @@ void PairThole::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&polar[i][j],sizeof(double),1,fp); - fread(&thole[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&polar[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&thole[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); ascreen[i][j] = thole[i][j] / pow(polar[i][j], 1./3.); } MPI_Bcast(&polar[i][j],1,MPI_DOUBLE,0,world); @@ -347,10 +348,10 @@ void PairThole::write_restart_settings(FILE *fp) void PairThole::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&thole_global,sizeof(double),1,fp); - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&thole_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&thole_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp index a4c0557620..e7aed14030 100644 --- a/src/USER-EFF/pair_eff_cut.cpp +++ b/src/USER-EFF/pair_eff_cut.cpp @@ -31,6 +31,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -965,10 +966,10 @@ void PairEffCut::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { - if (me == 0) fread(&cut[i][j],sizeof(double),1,fp); + if (me == 0) utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); } } @@ -992,9 +993,9 @@ void PairEffCut::write_restart_settings(FILE *fp) void PairEffCut::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/USER-FEP/pair_coul_cut_soft.cpp b/src/USER-FEP/pair_coul_cut_soft.cpp index a4ff3ca846..5a87a2f740 100644 --- a/src/USER-FEP/pair_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_coul_cut_soft.cpp @@ -26,6 +26,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -272,12 +273,12 @@ void PairCoulCutSoft::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&lambda[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&lambda[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); @@ -306,12 +307,12 @@ void PairCoulCutSoft::write_restart_settings(FILE *fp) void PairCoulCutSoft::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&nlambda,sizeof(double),1,fp); - fread(&alphac,sizeof(double),1,fp); + utils::sfread(FLERR,&nlambda,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphac,sizeof(double),1,fp,NULL,error); - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world); diff --git a/src/USER-FEP/pair_coul_long_soft.cpp b/src/USER-FEP/pair_coul_long_soft.cpp index c0030f8935..a631dca1b7 100644 --- a/src/USER-FEP/pair_coul_long_soft.cpp +++ b/src/USER-FEP/pair_coul_long_soft.cpp @@ -28,6 +28,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -294,11 +295,11 @@ void PairCoulLongSoft::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) - fread(&lambda[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&lambda[i][j],sizeof(double),1,fp,NULL,error); MPI_Bcast(&lambda[i][j],1,MPI_DOUBLE,0,world); } } @@ -325,12 +326,12 @@ void PairCoulLongSoft::write_restart_settings(FILE *fp) void PairCoulLongSoft::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&nlambda,sizeof(double),1,fp); - fread(&alphac,sizeof(double),1,fp); + utils::sfread(FLERR,&nlambda,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphac,sizeof(double),1,fp,NULL,error); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); MPI_Bcast(&alphac,1,MPI_DOUBLE,0,world); diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp index 4c3be6addb..f20d351d1c 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp @@ -31,6 +31,7 @@ #include "neigh_request.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -836,15 +837,15 @@ void PairLJCharmmCoulLongSoft::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&lambda[i][j],sizeof(double),1,fp); - fread(&eps14[i][j],sizeof(double),1,fp); - fread(&sigma14[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&lambda[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&eps14[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma14[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -879,15 +880,15 @@ void PairLJCharmmCoulLongSoft::write_restart_settings(FILE *fp) void PairLJCharmmCoulLongSoft::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&nlambda,sizeof(double),1,fp); - fread(&alphalj,sizeof(double),1,fp); - fread(&alphac,sizeof(double),1,fp); - - fread(&cut_lj_inner,sizeof(double),1,fp); - fread(&cut_lj,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&nlambda,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphalj,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphac,sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&cut_lj_inner,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp index bbe67e4ff3..4913cf1271 100644 --- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp @@ -23,6 +23,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -380,15 +381,15 @@ void PairLJClass2CoulCutSoft::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&lambda[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); - fread(&cut_coul[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&lambda[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -423,15 +424,15 @@ void PairLJClass2CoulCutSoft::write_restart_settings(FILE *fp) void PairLJClass2CoulCutSoft::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&nlambda,sizeof(double),1,fp); - fread(&alphalj,sizeof(double),1,fp); - fread(&alphac,sizeof(double),1,fp); - - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&nlambda,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphalj,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphac,sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world); diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp index a3e0f732a2..dda10ed9e0 100644 --- a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp @@ -24,6 +24,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -396,14 +397,14 @@ void PairLJClass2CoulLongSoft::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&lambda[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&lambda[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -437,15 +438,15 @@ void PairLJClass2CoulLongSoft::write_restart_settings(FILE *fp) void PairLJClass2CoulLongSoft::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&nlambda,sizeof(double),1,fp); - fread(&alphalj,sizeof(double),1,fp); - fread(&alphac,sizeof(double),1,fp); - - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&nlambda,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphalj,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphac,sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world); diff --git a/src/USER-FEP/pair_lj_class2_soft.cpp b/src/USER-FEP/pair_lj_class2_soft.cpp index d98a5db5f3..eccc07f7c1 100644 --- a/src/USER-FEP/pair_lj_class2_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_soft.cpp @@ -22,6 +22,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -319,14 +320,14 @@ void PairLJClass2Soft::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&lambda[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&lambda[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -358,12 +359,12 @@ void PairLJClass2Soft::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&nlambda,sizeof(double),1,fp); - fread(&alphalj,sizeof(double),1,fp); - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&nlambda,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphalj,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world); diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp index 38fcb6fc07..6e5e746879 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -376,15 +377,15 @@ void PairLJCutCoulCutSoft::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&lambda[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); - fread(&cut_coul[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&lambda[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -419,15 +420,15 @@ void PairLJCutCoulCutSoft::write_restart_settings(FILE *fp) void PairLJCutCoulCutSoft::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&nlambda,sizeof(double),1,fp); - fread(&alphalj,sizeof(double),1,fp); - fread(&alphac,sizeof(double),1,fp); - - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&nlambda,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphalj,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphac,sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp index 740daabf62..cf80a3e405 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp @@ -32,6 +32,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -792,14 +793,14 @@ void PairLJCutCoulLongSoft::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&lambda[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&lambda[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -833,15 +834,15 @@ void PairLJCutCoulLongSoft::write_restart_settings(FILE *fp) void PairLJCutCoulLongSoft::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&nlambda,sizeof(double),1,fp); - fread(&alphalj,sizeof(double),1,fp); - fread(&alphac,sizeof(double),1,fp); - - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&nlambda,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphalj,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphac,sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp index 5e9a77877e..62b7e76977 100644 --- a/src/USER-FEP/pair_lj_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_soft.cpp @@ -31,6 +31,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -653,14 +654,14 @@ void PairLJCutSoft::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&lambda[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&lambda[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -693,13 +694,13 @@ void PairLJCutSoft::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&nlambda,sizeof(double),1,fp); - fread(&alphalj,sizeof(double),1,fp); + utils::sfread(FLERR,&nlambda,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alphalj,sizeof(double),1,fp,NULL,error); - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); MPI_Bcast(&alphalj,1,MPI_DOUBLE,0,world); diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp index d4f6dcb910..0601a641ac 100644 --- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -31,6 +31,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -516,17 +517,17 @@ void PairLJCutTIP4PLongSoft::read_restart_settings(FILE *fp) PairLJCutCoulLongSoft::read_restart_settings(fp); if (comm->me == 0) { - fread(&typeO,sizeof(int),1,fp); - fread(&typeH,sizeof(int),1,fp); - fread(&typeB,sizeof(int),1,fp); - fread(&typeA,sizeof(int),1,fp); - fread(&qdist,sizeof(double),1,fp); - - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&typeO,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&typeH,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&typeB,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&typeA,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&qdist,sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&typeO,1,MPI_INT,0,world); diff --git a/src/USER-FEP/pair_morse_soft.cpp b/src/USER-FEP/pair_morse_soft.cpp index 2803e7df49..54123bf3cd 100644 --- a/src/USER-FEP/pair_morse_soft.cpp +++ b/src/USER-FEP/pair_morse_soft.cpp @@ -22,6 +22,7 @@ #include "memory.h" #include "math_special.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathSpecial; @@ -312,15 +313,15 @@ void PairMorseSoft::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&d0[i][j],sizeof(double),1,fp); - fread(&alpha[i][j],sizeof(double),1,fp); - fread(&r0[i][j],sizeof(double),1,fp); - fread(&lambda[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&d0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alpha[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&r0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&lambda[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&d0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&alpha[i][j],1,MPI_DOUBLE,0,world); diff --git a/src/USER-FEP/pair_tip4p_long_soft.cpp b/src/USER-FEP/pair_tip4p_long_soft.cpp index 9cea5b54c5..d5e1ae116c 100644 --- a/src/USER-FEP/pair_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_tip4p_long_soft.cpp @@ -31,6 +31,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -453,11 +454,11 @@ void PairTIP4PLongSoft::read_restart_settings(FILE *fp) PairCoulLongSoft::read_restart_settings(fp); if (comm->me == 0) { - fread(&typeO,sizeof(int),1,fp); - fread(&typeH,sizeof(int),1,fp); - fread(&typeB,sizeof(int),1,fp); - fread(&typeA,sizeof(int),1,fp); - fread(&qdist,sizeof(double),1,fp); + utils::sfread(FLERR,&typeO,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&typeH,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&typeB,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&typeA,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&qdist,sizeof(double),1,fp,NULL,error); } MPI_Bcast(&typeO,1,MPI_INT,0,world); MPI_Bcast(&typeH,1,MPI_INT,0,world); diff --git a/src/USER-MESO/pair_edpd.cpp b/src/USER-MESO/pair_edpd.cpp index f72b6d6b93..c32477513d 100644 --- a/src/USER-MESO/pair_edpd.cpp +++ b/src/USER-MESO/pair_edpd.cpp @@ -31,6 +31,7 @@ #include "citeme.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -452,24 +453,24 @@ void PairEDPD::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); 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); + utils::sfread(FLERR,&a0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&gamma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&power[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&kappa[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&powerT[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cutT[i][j],sizeof(double),1,fp,NULL,error); if(power_flag) for (int k = 0; k < 4; k++) - fread(&sc[i][j][k],sizeof(double),1,fp); + utils::sfread(FLERR,&sc[i][j][k],sizeof(double),1,fp,NULL,error); if(kappa_flag) for (int k = 0; k < 4; k++) - fread(&kc[i][j][k],sizeof(double),1,fp); + utils::sfread(FLERR,&kc[i][j][k],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world); @@ -507,9 +508,9 @@ void PairEDPD::write_restart_settings(FILE *fp) 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); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&seed,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&seed,1,MPI_INT,0,world); diff --git a/src/USER-MESO/pair_mdpd.cpp b/src/USER-MESO/pair_mdpd.cpp index 56adad26ce..7f98e6da79 100644 --- a/src/USER-MESO/pair_mdpd.cpp +++ b/src/USER-MESO/pair_mdpd.cpp @@ -30,6 +30,7 @@ #include "citeme.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -347,15 +348,15 @@ void PairMDPD::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); 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); + utils::sfread(FLERR,&A_att[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&B_rep[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&gamma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_r[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&A_att[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&B_rep[i][j],1,MPI_DOUBLE,0,world); @@ -385,10 +386,10 @@ void PairMDPD::write_restart_settings(FILE *fp) 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); + utils::sfread(FLERR,&temperature,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&seed,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); diff --git a/src/USER-MESO/pair_tdpd.cpp b/src/USER-MESO/pair_tdpd.cpp index 346401b1ba..f5350de53d 100644 --- a/src/USER-MESO/pair_tdpd.cpp +++ b/src/USER-MESO/pair_tdpd.cpp @@ -29,6 +29,7 @@ #include "citeme.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -394,19 +395,19 @@ void PairTDPD::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); 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); + utils::sfread(FLERR,&a0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&gamma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&power[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cutcc[i][j],sizeof(double),1,fp,NULL,error); 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); + utils::sfread(FLERR,&temperature,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&seed,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/angle_cosine_shift.cpp b/src/USER-MISC/angle_cosine_shift.cpp index b18ddc79d3..d403b61c42 100644 --- a/src/USER-MISC/angle_cosine_shift.cpp +++ b/src/USER-MISC/angle_cosine_shift.cpp @@ -26,6 +26,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -224,10 +225,10 @@ void AngleCosineShift::read_restart(FILE *fp) if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nangletypes,fp); - fread(&kcost[1],sizeof(double),atom->nangletypes,fp); - fread(&ksint[1],sizeof(double),atom->nangletypes,fp); - fread(&theta[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&kcost[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&ksint[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&theta[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); MPI_Bcast(&kcost[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/angle_cosine_shift_exp.cpp b/src/USER-MISC/angle_cosine_shift_exp.cpp index 79cb0fea7c..ef5a2824b9 100644 --- a/src/USER-MISC/angle_cosine_shift_exp.cpp +++ b/src/USER-MISC/angle_cosine_shift_exp.cpp @@ -26,6 +26,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -256,11 +257,11 @@ void AngleCosineShiftExp::read_restart(FILE *fp) if (comm->me == 0) { - fread(&umin[1],sizeof(double),atom->nangletypes,fp); - fread(&a[1],sizeof(double),atom->nangletypes,fp); - fread(&cost[1],sizeof(double),atom->nangletypes,fp); - fread(&sint[1],sizeof(double),atom->nangletypes,fp); - fread(&theta0[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&umin[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&a[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&cost[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&sint[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&umin[1],atom->nangletypes,MPI_DOUBLE,0,world); MPI_Bcast(&a[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/angle_dipole.cpp b/src/USER-MISC/angle_dipole.cpp index 0956ba3b8f..e2fd7e618f 100644 --- a/src/USER-MISC/angle_dipole.cpp +++ b/src/USER-MISC/angle_dipole.cpp @@ -26,6 +26,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -205,8 +206,8 @@ void AngleDipole::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nangletypes,fp); - fread(&gamma0[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&gamma0[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); MPI_Bcast(&gamma0[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/angle_fourier.cpp b/src/USER-MISC/angle_fourier.cpp index dcf5080431..f83c9c4f88 100644 --- a/src/USER-MISC/angle_fourier.cpp +++ b/src/USER-MISC/angle_fourier.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -231,10 +232,10 @@ void AngleFourier::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nangletypes,fp); - fread(&C0[1],sizeof(double),atom->nangletypes,fp); - fread(&C1[1],sizeof(double),atom->nangletypes,fp); - fread(&C2[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&C0[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&C1[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&C2[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); MPI_Bcast(&C0[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/angle_fourier_simple.cpp b/src/USER-MISC/angle_fourier_simple.cpp index bbe3f8520b..baf4953760 100644 --- a/src/USER-MISC/angle_fourier_simple.cpp +++ b/src/USER-MISC/angle_fourier_simple.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -237,9 +238,9 @@ void AngleFourierSimple::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nangletypes,fp); - fread(&C[1],sizeof(double),atom->nangletypes,fp); - fread(&N[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&C[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&N[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); MPI_Bcast(&C[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/angle_quartic.cpp b/src/USER-MISC/angle_quartic.cpp index 5c5f3411e4..097e774f17 100644 --- a/src/USER-MISC/angle_quartic.cpp +++ b/src/USER-MISC/angle_quartic.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -232,10 +233,10 @@ void AngleQuartic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k2[1],sizeof(double),atom->nangletypes,fp); - fread(&k3[1],sizeof(double),atom->nangletypes,fp); - fread(&k4[1],sizeof(double),atom->nangletypes,fp); - fread(&theta0[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&k2[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&k3[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&k4[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&k2[1],atom->nangletypes,MPI_DOUBLE,0,world); MPI_Bcast(&k3[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/bond_harmonic_shift.cpp b/src/USER-MISC/bond_harmonic_shift.cpp index fdd3111783..79e401eddb 100644 --- a/src/USER-MISC/bond_harmonic_shift.cpp +++ b/src/USER-MISC/bond_harmonic_shift.cpp @@ -24,6 +24,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -176,9 +177,9 @@ void BondHarmonicShift::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nbondtypes,fp); - fread(&r0[1],sizeof(double),atom->nbondtypes,fp); - fread(&r1[1],sizeof(double),atom->nbondtypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&r1[1],sizeof(double),atom->nbondtypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/bond_harmonic_shift_cut.cpp b/src/USER-MISC/bond_harmonic_shift_cut.cpp index 0688cb428a..aa051f4bec 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.cpp +++ b/src/USER-MISC/bond_harmonic_shift_cut.cpp @@ -24,6 +24,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -178,9 +179,9 @@ void BondHarmonicShiftCut::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nbondtypes,fp); - fread(&r0[1],sizeof(double),atom->nbondtypes,fp); - fread(&r1[1],sizeof(double),atom->nbondtypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&r1[1],sizeof(double),atom->nbondtypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.cpp b/src/USER-MISC/dihedral_cosine_shift_exp.cpp index 820dfabdeb..0537e555a2 100644 --- a/src/USER-MISC/dihedral_cosine_shift_exp.cpp +++ b/src/USER-MISC/dihedral_cosine_shift_exp.cpp @@ -26,6 +26,7 @@ #include "memory.h" #include "math_const.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -321,11 +322,11 @@ void DihedralCosineShiftExp::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&umin[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&a[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&cost[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&sint[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&theta[1],sizeof(double),atom->ndihedraltypes,fp); + utils::sfread(FLERR,&umin[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&a[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&cost[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&sint[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&theta[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); } MPI_Bcast(&umin[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); MPI_Bcast(&a[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/dihedral_fourier.cpp b/src/USER-MISC/dihedral_fourier.cpp index 7cc250b1a8..f30a5e1eab 100644 --- a/src/USER-MISC/dihedral_fourier.cpp +++ b/src/USER-MISC/dihedral_fourier.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -364,7 +365,7 @@ void DihedralFourier::read_restart(FILE *fp) allocate(); if (comm->me == 0) - fread(&nterms[1],sizeof(int),atom->ndihedraltypes,fp); + utils::sfread(FLERR,&nterms[1],sizeof(int),atom->ndihedraltypes,fp,NULL,error); MPI_Bcast(&nterms[1],atom->ndihedraltypes,MPI_INT,0,world); @@ -379,9 +380,9 @@ void DihedralFourier::read_restart(FILE *fp) if (comm->me == 0) { for (int i=1; i<=atom->ndihedraltypes; i++) { - fread(k[i],sizeof(double),nterms[i],fp); - fread(multiplicity[i],sizeof(int),nterms[i],fp); - fread(shift[i],sizeof(double),nterms[i],fp); + utils::sfread(FLERR,k[i],sizeof(double),nterms[i],fp,NULL,error); + utils::sfread(FLERR,multiplicity[i],sizeof(int),nterms[i],fp,NULL,error); + utils::sfread(FLERR,shift[i],sizeof(double),nterms[i],fp,NULL,error); } } diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp index f1e0018689..56254a5c03 100644 --- a/src/USER-MISC/dihedral_nharmonic.cpp +++ b/src/USER-MISC/dihedral_nharmonic.cpp @@ -26,6 +26,7 @@ #include "update.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -318,7 +319,7 @@ void DihedralNHarmonic::read_restart(FILE *fp) allocate(); if (comm->me == 0) - fread(&nterms[1],sizeof(int),atom->ndihedraltypes,fp); + utils::sfread(FLERR,&nterms[1],sizeof(int),atom->ndihedraltypes,fp,NULL,error); MPI_Bcast(&nterms[1],atom->ndihedraltypes,MPI_INT,0,world); @@ -328,7 +329,7 @@ void DihedralNHarmonic::read_restart(FILE *fp) if (comm->me == 0) { for(int i = 1; i <= atom->ndihedraltypes; i++) - fread(a[i],sizeof(double),nterms[i],fp); + utils::sfread(FLERR,a[i],sizeof(double),nterms[i],fp,NULL,error); } for (int i = 1; i <= atom->ndihedraltypes; i++ ) diff --git a/src/USER-MISC/dihedral_quadratic.cpp b/src/USER-MISC/dihedral_quadratic.cpp index 02effc2f4f..28efad65b7 100644 --- a/src/USER-MISC/dihedral_quadratic.cpp +++ b/src/USER-MISC/dihedral_quadratic.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -325,8 +326,8 @@ void DihedralQuadratic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->ndihedraltypes,fp); - fread(&phi0[1],sizeof(double),atom->ndihedraltypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); + utils::sfread(FLERR,&phi0[1],sizeof(double),atom->ndihedraltypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); MPI_Bcast(&phi0[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/dihedral_spherical.cpp b/src/USER-MISC/dihedral_spherical.cpp index 78d45f923d..c72570c494 100644 --- a/src/USER-MISC/dihedral_spherical.cpp +++ b/src/USER-MISC/dihedral_spherical.cpp @@ -30,6 +30,7 @@ #include "math_extra.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace std; using namespace LAMMPS_NS; @@ -755,7 +756,7 @@ void DihedralSpherical::read_restart(FILE *fp) allocate(); if (comm->me == 0) - fread(&nterms[1],sizeof(int),atom->ndihedraltypes,fp); + utils::sfread(FLERR,&nterms[1],sizeof(int),atom->ndihedraltypes,fp,NULL,error); MPI_Bcast(&nterms[1],atom->ndihedraltypes,MPI_INT,0,world); @@ -775,16 +776,16 @@ void DihedralSpherical::read_restart(FILE *fp) if (comm->me == 0) { for (int i=1; i<=atom->ndihedraltypes; i++) { - fread(Ccoeff[i],sizeof(double),nterms[i],fp); - fread(phi_mult[i],sizeof(double),nterms[i],fp); - fread(phi_shift[i],sizeof(double),nterms[i],fp); - fread(phi_offset[i],sizeof(double),nterms[i],fp); - fread(theta1_mult[i],sizeof(double),nterms[i],fp); - fread(theta1_shift[i],sizeof(double),nterms[i],fp); - fread(theta1_offset[i],sizeof(double),nterms[i],fp); - fread(theta2_mult[i],sizeof(double),nterms[i],fp); - fread(theta2_shift[i],sizeof(double),nterms[i],fp); - fread(theta2_offset[i],sizeof(double),nterms[i],fp); + utils::sfread(FLERR,Ccoeff[i],sizeof(double),nterms[i],fp,NULL,error); + utils::sfread(FLERR,phi_mult[i],sizeof(double),nterms[i],fp,NULL,error); + utils::sfread(FLERR,phi_shift[i],sizeof(double),nterms[i],fp,NULL,error); + utils::sfread(FLERR,phi_offset[i],sizeof(double),nterms[i],fp,NULL,error); + utils::sfread(FLERR,theta1_mult[i],sizeof(double),nterms[i],fp,NULL,error); + utils::sfread(FLERR,theta1_shift[i],sizeof(double),nterms[i],fp,NULL,error); + utils::sfread(FLERR,theta1_offset[i],sizeof(double),nterms[i],fp,NULL,error); + utils::sfread(FLERR,theta2_mult[i],sizeof(double),nterms[i],fp,NULL,error); + utils::sfread(FLERR,theta2_shift[i],sizeof(double),nterms[i],fp,NULL,error); + utils::sfread(FLERR,theta2_offset[i],sizeof(double),nterms[i],fp,NULL,error); } } diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp index 59a16f376f..a14c3d9d79 100644 --- a/src/USER-MISC/dihedral_table.cpp +++ b/src/USER-MISC/dihedral_table.cpp @@ -33,6 +33,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "dihedral_table.h" #include "utils.h" @@ -1042,8 +1043,8 @@ void DihedralTable::write_restart_settings(FILE *fp) void DihedralTable::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&tabstyle,sizeof(int),1,fp); - fread(&tablength,sizeof(int),1,fp); + utils::sfread(FLERR,&tabstyle,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tablength,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&tabstyle,1,MPI_INT,0,world); diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp index 87f0c9bf66..8d530253c2 100644 --- a/src/USER-MISC/dihedral_table_cut.cpp +++ b/src/USER-MISC/dihedral_table_cut.cpp @@ -1029,8 +1029,8 @@ void DihedralTableCut::write_restart_settings(FILE *fp) void DihedralTableCut::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&tabstyle,sizeof(int),1,fp); - fread(&tablength,sizeof(int),1,fp); + utils::sfread(FLERR,&tabstyle,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tablength,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&tabstyle,1,MPI_INT,0,world); diff --git a/src/USER-MISC/improper_cossq.cpp b/src/USER-MISC/improper_cossq.cpp index 2ea804b95d..c5556b746d 100644 --- a/src/USER-MISC/improper_cossq.cpp +++ b/src/USER-MISC/improper_cossq.cpp @@ -26,6 +26,7 @@ #include "update.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "math_const.h" using namespace LAMMPS_NS; @@ -301,8 +302,8 @@ void ImproperCossq::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nimpropertypes,fp); - fread(&chi[1],sizeof(double),atom->nimpropertypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&chi[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world); MPI_Bcast(&chi[1],atom->nimpropertypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/improper_distance.cpp b/src/USER-MISC/improper_distance.cpp index 2efab8b5f8..146bd344f1 100644 --- a/src/USER-MISC/improper_distance.cpp +++ b/src/USER-MISC/improper_distance.cpp @@ -25,6 +25,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -247,8 +248,8 @@ void ImproperDistance::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nimpropertypes,fp); - fread(&chi[1],sizeof(double),atom->nimpropertypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&chi[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world); MPI_Bcast(&chi[1],atom->nimpropertypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/improper_fourier.cpp b/src/USER-MISC/improper_fourier.cpp index a0ef3a2058..beb473d78c 100644 --- a/src/USER-MISC/improper_fourier.cpp +++ b/src/USER-MISC/improper_fourier.cpp @@ -26,6 +26,7 @@ #include "update.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -325,11 +326,11 @@ void ImproperFourier::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nimpropertypes,fp); - fread(&C0[1],sizeof(double),atom->nimpropertypes,fp); - fread(&C1[1],sizeof(double),atom->nimpropertypes,fp); - fread(&C2[1],sizeof(double),atom->nimpropertypes,fp); - fread(&all[1],sizeof(int),atom->nimpropertypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&C0[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&C1[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&C2[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&all[1],sizeof(int),atom->nimpropertypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world); MPI_Bcast(&C0[1],atom->nimpropertypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/improper_ring.cpp b/src/USER-MISC/improper_ring.cpp index 48db5a41e9..7f818595a2 100644 --- a/src/USER-MISC/improper_ring.cpp +++ b/src/USER-MISC/improper_ring.cpp @@ -47,6 +47,7 @@ #include "math_special.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -325,8 +326,8 @@ void ImproperRing::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nimpropertypes,fp); - fread(&chi[1],sizeof(double),atom->nimpropertypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&chi[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world); MPI_Bcast(&chi[1],atom->nimpropertypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/pair_buck_mdf.cpp b/src/USER-MISC/pair_buck_mdf.cpp index e977197522..6339f7d135 100644 --- a/src/USER-MISC/pair_buck_mdf.cpp +++ b/src/USER-MISC/pair_buck_mdf.cpp @@ -25,6 +25,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -302,14 +303,14 @@ void PairBuckMDF::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&a[i][j],sizeof(double),1,fp); - fread(&rho[i][j],sizeof(double),1,fp); - fread(&c[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&a[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&rho[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&a[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&rho[i][j],1,MPI_DOUBLE,0,world); @@ -338,10 +339,10 @@ void PairBuckMDF::write_restart_settings(FILE *fp) void PairBuckMDF::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index 4544a6db43..ffa8a6603c 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -30,6 +30,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -275,14 +276,14 @@ void PairCosineSquared::read_restart(FILE *fp) 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); + utils::sfread(FLERR,&setflag[i][j], sizeof(int), 1, fp,NULL,error); MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j], sizeof(double), 1, fp); - fread(&sigma[i][j], sizeof(double), 1, fp); - fread(&cut[i][j], sizeof(double), 1, fp); - fread(&wcaflag[i][j], sizeof(int), 1, fp); + utils::sfread(FLERR,&epsilon[i][j], sizeof(double), 1, fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j], sizeof(double), 1, fp,NULL,error); + utils::sfread(FLERR,&cut[i][j], sizeof(double), 1, fp,NULL,error); + utils::sfread(FLERR,&wcaflag[i][j], sizeof(int), 1, fp,NULL,error); } MPI_Bcast(&epsilon[i][j], 1, MPI_DOUBLE, 0, world); MPI_Bcast(&sigma[i][j], 1, MPI_DOUBLE, 0, world); @@ -310,7 +311,7 @@ void PairCosineSquared::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&cut_global, sizeof(double), 1, fp); + utils::sfread(FLERR,&cut_global, sizeof(double), 1, fp,NULL,error); } MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); } diff --git a/src/USER-MISC/pair_coul_diel.cpp b/src/USER-MISC/pair_coul_diel.cpp index a375901ecd..bdb605f547 100644 --- a/src/USER-MISC/pair_coul_diel.cpp +++ b/src/USER-MISC/pair_coul_diel.cpp @@ -24,6 +24,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -282,9 +283,9 @@ void PairCoulDiel::read_restart(FILE *fp) for (j = i; j <= atom->ntypes; j++) { if (setflag[i][j]) { if (me == 0) { - fread(&rme[i][j],sizeof(double),1,fp); - fread(&sigmae[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&rme[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigmae[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&rme[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigmae[i][j],1,MPI_DOUBLE,0,world); @@ -311,9 +312,9 @@ void PairCoulDiel::write_restart_settings(FILE *fp) void PairCoulDiel::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/USER-MISC/pair_coul_shield.cpp b/src/USER-MISC/pair_coul_shield.cpp index 9264e51287..980b4a71d5 100644 --- a/src/USER-MISC/pair_coul_shield.cpp +++ b/src/USER-MISC/pair_coul_shield.cpp @@ -28,6 +28,7 @@ #include "memory.h" #include "math_special.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -298,8 +299,8 @@ void PairCoulShield::read_restart(FILE *fp) for (j = i; j <= atom->ntypes; j++) { if (setflag[i][j]) { if (me == 0) { - fread(&sigmae[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&sigmae[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&sigmae[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); @@ -325,9 +326,9 @@ void PairCoulShield::write_restart_settings(FILE *fp) void PairCoulShield::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/USER-MISC/pair_gauss_cut.cpp b/src/USER-MISC/pair_gauss_cut.cpp index e6cfc02f63..2a4f61cce3 100644 --- a/src/USER-MISC/pair_gauss_cut.cpp +++ b/src/USER-MISC/pair_gauss_cut.cpp @@ -24,6 +24,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "math_const.h" using namespace LAMMPS_NS; @@ -300,14 +301,14 @@ void PairGaussCut::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&hgauss[i][j],sizeof(double),1,fp); - fread(&rmh[i][j],sizeof(double),1,fp); - fread(&sigmah[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&hgauss[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&rmh[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigmah[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&hgauss[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&rmh[i][j],1,MPI_DOUBLE,0,world); @@ -336,9 +337,9 @@ void PairGaussCut::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp index 50f59107a0..c539bb30e2 100644 --- a/src/USER-MISC/pair_lennard_mdf.cpp +++ b/src/USER-MISC/pair_lennard_mdf.cpp @@ -26,6 +26,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -302,14 +303,14 @@ void PairLJ_AB_MDF::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&aparm[i][j],sizeof(double),1,fp); - fread(&bparm[i][j],sizeof(double),1,fp); - fread(&cut_inner[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&aparm[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&bparm[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_inner[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&aparm[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&bparm[i][j],1,MPI_DOUBLE,0,world); @@ -336,7 +337,7 @@ void PairLJ_AB_MDF::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } diff --git a/src/USER-MISC/pair_lj_expand_coul_long.cpp b/src/USER-MISC/pair_lj_expand_coul_long.cpp index ffa828826f..957173bf7f 100644 --- a/src/USER-MISC/pair_lj_expand_coul_long.cpp +++ b/src/USER-MISC/pair_lj_expand_coul_long.cpp @@ -31,6 +31,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -828,14 +829,14 @@ void PairLJExpandCoulLong::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&shift[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&shift[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -867,13 +868,13 @@ void PairLJExpandCoulLong::write_restart_settings(FILE *fp) void PairLJExpandCoulLong::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); - fread(&ncoultablebits,sizeof(int),1,fp); - fread(&tabinner,sizeof(double),1,fp); + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error); } MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/pair_lj_mdf.cpp b/src/USER-MISC/pair_lj_mdf.cpp index 3fe0fa6bf9..51e24639b9 100644 --- a/src/USER-MISC/pair_lj_mdf.cpp +++ b/src/USER-MISC/pair_lj_mdf.cpp @@ -26,6 +26,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -310,14 +311,14 @@ void PairLJMDF::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&cut_inner[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_inner[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -344,7 +345,7 @@ void PairLJMDF::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp index 758962ce29..19bc66bdcb 100644 --- a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp +++ b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp @@ -27,6 +27,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "update.h" using namespace LAMMPS_NS; @@ -486,15 +487,15 @@ void PairLJSFDipoleSF::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); - fread(&cut_coul[i][j],sizeof(double),1,fp); - fread(&scale[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&scale[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -523,9 +524,9 @@ void PairLJSFDipoleSF::write_restart_settings(FILE *fp) void PairLJSFDipoleSF::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul_global,sizeof(double),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_coul_global,1,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/pair_momb.cpp b/src/USER-MISC/pair_momb.cpp index 29d5715302..8786394221 100644 --- a/src/USER-MISC/pair_momb.cpp +++ b/src/USER-MISC/pair_momb.cpp @@ -25,6 +25,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "citeme.h" using namespace LAMMPS_NS; @@ -307,16 +308,16 @@ void PairMomb::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&d0[i][j],sizeof(double),1,fp); - fread(&alpha[i][j],sizeof(double),1,fp); - fread(&r0[i][j],sizeof(double),1,fp); - fread(&c[i][j],sizeof(double),1,fp); - fread(&rr[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&d0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alpha[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&r0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&rr[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&d0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&alpha[i][j],1,MPI_DOUBLE,0,world); @@ -348,11 +349,11 @@ void PairMomb::write_restart_settings(FILE *fp) void PairMomb::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&sscale,sizeof(double),1,fp); - fread(&dscale,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sscale,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dscale,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&sscale,1,MPI_DOUBLE,0,world); diff --git a/src/USER-MISC/pair_morse_smooth_linear.cpp b/src/USER-MISC/pair_morse_smooth_linear.cpp index c3cbe39db7..bbdae231f8 100644 --- a/src/USER-MISC/pair_morse_smooth_linear.cpp +++ b/src/USER-MISC/pair_morse_smooth_linear.cpp @@ -21,6 +21,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -273,14 +274,14 @@ void PairMorseSmoothLinear::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&d0[i][j],sizeof(double),1,fp); - fread(&alpha[i][j],sizeof(double),1,fp); - fread(&r0[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&d0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alpha[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&r0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&d0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&alpha[i][j],1,MPI_DOUBLE,0,world); @@ -307,8 +308,8 @@ void PairMorseSmoothLinear::write_restart_settings(FILE *fp) void PairMorseSmoothLinear::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); diff --git a/src/USER-MISC/pair_srp.cpp b/src/USER-MISC/pair_srp.cpp index 416ace8132..606fdc9fc5 100644 --- a/src/USER-MISC/pair_srp.cpp +++ b/src/USER-MISC/pair_srp.cpp @@ -44,6 +44,7 @@ Please contact Timothy Sirk for questions (tim.sirk@us.army.mil). #include "thermo.h" #include "output.h" #include "citeme.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -698,13 +699,12 @@ void PairSRP::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - printf(" i %d j %d \n",i,j); - fread(&a0[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&a0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); @@ -732,12 +732,12 @@ void PairSRP::write_restart_settings(FILE *fp) void PairSRP::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_global,sizeof(double),1,fp); - fread(&bptype,sizeof(int),1,fp); - fread(&btype,sizeof(int),1,fp); - fread(&min,sizeof(int),1,fp); - fread(&midpoint,sizeof(int),1,fp); - fread(&exclude,sizeof(int),1,fp); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&bptype,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&btype,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&min,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&midpoint,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&exclude,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); } diff --git a/src/USER-MOFFF/angle_class2_p6.cpp b/src/USER-MOFFF/angle_class2_p6.cpp index bb0a01d546..839148bc13 100644 --- a/src/USER-MOFFF/angle_class2_p6.cpp +++ b/src/USER-MOFFF/angle_class2_p6.cpp @@ -28,6 +28,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -385,21 +386,21 @@ void AngleClass2P6::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&theta0[1],sizeof(double),atom->nangletypes,fp); - fread(&k2[1],sizeof(double),atom->nangletypes,fp); - fread(&k3[1],sizeof(double),atom->nangletypes,fp); - fread(&k4[1],sizeof(double),atom->nangletypes,fp); - fread(&k5[1],sizeof(double),atom->nangletypes,fp); - fread(&k6[1],sizeof(double),atom->nangletypes,fp); - - fread(&bb_k[1],sizeof(double),atom->nangletypes,fp); - fread(&bb_r1[1],sizeof(double),atom->nangletypes,fp); - fread(&bb_r2[1],sizeof(double),atom->nangletypes,fp); - - fread(&ba_k1[1],sizeof(double),atom->nangletypes,fp); - fread(&ba_k2[1],sizeof(double),atom->nangletypes,fp); - fread(&ba_r1[1],sizeof(double),atom->nangletypes,fp); - fread(&ba_r2[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&k2[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&k3[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&k4[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&k5[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&k6[1],sizeof(double),atom->nangletypes,fp,NULL,error); + + utils::sfread(FLERR,&bb_k[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&bb_r1[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&bb_r2[1],sizeof(double),atom->nangletypes,fp,NULL,error); + + utils::sfread(FLERR,&ba_k1[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&ba_k2[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&ba_r1[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&ba_r2[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MOFFF/angle_cosine_buck6d.cpp b/src/USER-MOFFF/angle_cosine_buck6d.cpp index c17b2a1dba..a6643601c1 100644 --- a/src/USER-MOFFF/angle_cosine_buck6d.cpp +++ b/src/USER-MOFFF/angle_cosine_buck6d.cpp @@ -28,6 +28,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -331,9 +332,9 @@ void AngleCosineBuck6d::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nangletypes,fp); - fread(&multiplicity[1],sizeof(int),atom->nangletypes,fp); - fread(&th0[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&multiplicity[1],sizeof(int),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&th0[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MOFFF/improper_inversion_harmonic.cpp b/src/USER-MOFFF/improper_inversion_harmonic.cpp index 12f7062ccc..e38b82067d 100644 --- a/src/USER-MOFFF/improper_inversion_harmonic.cpp +++ b/src/USER-MOFFF/improper_inversion_harmonic.cpp @@ -29,6 +29,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -312,8 +313,8 @@ void ImproperInversionHarmonic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&kw[1],sizeof(double),atom->nimpropertypes,fp); - fread(&w0[1],sizeof(double),atom->nimpropertypes,fp); + utils::sfread(FLERR,&kw[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&w0[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); } MPI_Bcast(&kw[1],atom->nimpropertypes,MPI_DOUBLE,0,world); MPI_Bcast(&w0[1],atom->nimpropertypes,MPI_DOUBLE,0,world); diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp index 9c917d1c19..57a935a0b3 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp @@ -29,6 +29,7 @@ #include "memory.h" #include "math_const.h" #include "error.h" +#include "utils.h" #include "math_special.h" using namespace LAMMPS_NS; @@ -414,16 +415,16 @@ void PairBuck6dCoulGaussDSF::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&buck6d1[i][j],sizeof(double),1,fp); - fread(&buck6d2[i][j],sizeof(double),1,fp); - fread(&buck6d3[i][j],sizeof(double),1,fp); - fread(&buck6d4[i][j],sizeof(double),1,fp); - fread(&alpha_ij[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&buck6d1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&buck6d2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&buck6d3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&buck6d4[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alpha_ij[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&buck6d1[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&buck6d2[i][j],1,MPI_DOUBLE,0,world); @@ -456,12 +457,12 @@ void PairBuck6dCoulGaussDSF::write_restart_settings(FILE *fp) void PairBuck6dCoulGaussDSF::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&vdwl_smooth,sizeof(double),1,fp); - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&vdwl_smooth,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&vdwl_smooth,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp index 953507ce21..d3ccec3a55 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp @@ -29,6 +29,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" #include "math_special.h" using namespace LAMMPS_NS; @@ -446,16 +447,16 @@ void PairBuck6dCoulGaussLong::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&buck6d1[i][j],sizeof(double),1,fp); - fread(&buck6d2[i][j],sizeof(double),1,fp); - fread(&buck6d3[i][j],sizeof(double),1,fp); - fread(&buck6d4[i][j],sizeof(double),1,fp); - fread(&alpha_ij[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&buck6d1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&buck6d2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&buck6d3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&buck6d4[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&alpha_ij[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&buck6d1[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&buck6d2[i][j],1,MPI_DOUBLE,0,world); @@ -489,13 +490,13 @@ void PairBuck6dCoulGaussLong::write_restart_settings(FILE *fp) void PairBuck6dCoulGaussLong::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&vdwl_smooth,sizeof(double),1,fp); - fread(&coul_smooth,sizeof(double),1,fp); - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&vdwl_smooth,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&coul_smooth,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&vdwl_smooth,1,MPI_DOUBLE,0,world); MPI_Bcast(&coul_smooth,1,MPI_DOUBLE,0,world); diff --git a/src/USER-YAFF/angle_cross.cpp b/src/USER-YAFF/angle_cross.cpp index 0f8861cdf5..3d5715c23e 100644 --- a/src/USER-YAFF/angle_cross.cpp +++ b/src/USER-YAFF/angle_cross.cpp @@ -26,6 +26,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -278,12 +279,12 @@ void AngleCross::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&kss[1],sizeof(double),atom->nangletypes,fp); - fread(&kbs0[1],sizeof(double),atom->nangletypes,fp); - fread(&kbs1[1],sizeof(double),atom->nangletypes,fp); - fread(&r00[1],sizeof(double),atom->nangletypes,fp); - fread(&r01[1],sizeof(double),atom->nangletypes,fp); - fread(&theta0[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&kss[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&kbs0[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&kbs1[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&r00[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&r01[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&kss[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/USER-YAFF/angle_mm3.cpp b/src/USER-YAFF/angle_mm3.cpp index b90db37afa..cb3010e97c 100644 --- a/src/USER-YAFF/angle_mm3.cpp +++ b/src/USER-YAFF/angle_mm3.cpp @@ -26,6 +26,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -225,8 +226,8 @@ void AngleMM3::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k2[1],sizeof(double),atom->nangletypes,fp); - fread(&theta0[1],sizeof(double),atom->nangletypes,fp); + utils::sfread(FLERR,&k2[1],sizeof(double),atom->nangletypes,fp,NULL,error); + utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,NULL,error); } MPI_Bcast(&k2[1],atom->nangletypes,MPI_DOUBLE,0,world); diff --git a/src/USER-YAFF/bond_mm3.cpp b/src/USER-YAFF/bond_mm3.cpp index 2a7d5d1843..8001e35d74 100644 --- a/src/USER-YAFF/bond_mm3.cpp +++ b/src/USER-YAFF/bond_mm3.cpp @@ -24,6 +24,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -178,8 +179,8 @@ void BondMM3::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k2[1],sizeof(double),atom->nbondtypes,fp); - fread(&r0[1],sizeof(double),atom->nbondtypes,fp); + utils::sfread(FLERR,&k2[1],sizeof(double),atom->nbondtypes,fp,NULL,error); + utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,NULL,error); } MPI_Bcast(&k2[1],atom->nbondtypes,MPI_DOUBLE,0,world); MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); diff --git a/src/USER-YAFF/improper_distharm.cpp b/src/USER-YAFF/improper_distharm.cpp index 2b62f827e7..751e6e19c2 100644 --- a/src/USER-YAFF/improper_distharm.cpp +++ b/src/USER-YAFF/improper_distharm.cpp @@ -26,6 +26,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -256,8 +257,8 @@ void ImproperDistHarm::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nimpropertypes,fp); - fread(&chi[1],sizeof(double),atom->nimpropertypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&chi[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world); MPI_Bcast(&chi[1],atom->nimpropertypes,MPI_DOUBLE,0,world); diff --git a/src/USER-YAFF/improper_sqdistharm.cpp b/src/USER-YAFF/improper_sqdistharm.cpp index bcc0549f7e..82bf4a1755 100644 --- a/src/USER-YAFF/improper_sqdistharm.cpp +++ b/src/USER-YAFF/improper_sqdistharm.cpp @@ -26,6 +26,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -256,8 +257,8 @@ void ImproperSQDistHarm::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - fread(&k[1],sizeof(double),atom->nimpropertypes,fp); - fread(&chi[1],sizeof(double),atom->nimpropertypes,fp); + utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); + utils::sfread(FLERR,&chi[1],sizeof(double),atom->nimpropertypes,fp,NULL,error); } MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world); MPI_Bcast(&chi[1],atom->nimpropertypes,MPI_DOUBLE,0,world); diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp index ab983a78bc..77a25db7cc 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp @@ -31,6 +31,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -520,14 +521,14 @@ void PairLJSwitch3CoulGaussLong::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&gamma[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&gamma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -560,14 +561,14 @@ void PairLJSwitch3CoulGaussLong::write_restart_settings(FILE *fp) void PairLJSwitch3CoulGaussLong::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&truncw,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); - fread(&ncoultablebits,sizeof(int),1,fp); - fread(&tabinner,sizeof(double),1,fp); + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&truncw,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error); } MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp index 4175ef915d..3a4a49c880 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp @@ -31,6 +31,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -520,14 +521,14 @@ void PairMM3Switch3CoulGaussLong::read_restart(FILE *fp) 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); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&gamma[i][j],sizeof(double),1,fp); - fread(&cut_lj[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&gamma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_lj[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -560,16 +561,15 @@ void PairMM3Switch3CoulGaussLong::write_restart_settings(FILE *fp) void PairMM3Switch3CoulGaussLong::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_lj_global,sizeof(double),1,fp); - fread(&cut_coul,sizeof(double),1,fp); - fread(&truncw,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - fread(&tail_flag,sizeof(int),1,fp); - fread(&ncoultablebits,sizeof(int),1,fp); - fread(&tabinner,sizeof(double),1,fp); + utils::sfread(FLERR,&cut_lj_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_coul,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&truncw,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error); } - printf("Reading from restart, trunc = %f\n",truncw); MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); MPI_Bcast(&truncw,1,MPI_DOUBLE,0,world); -- GitLab From f4fcd2a911501a3c06980354ba6ec6041f38d69b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 19 Oct 2019 09:50:07 -0400 Subject: [PATCH 422/487] flag that MESSAGE package is not compatible with -DLAMMPS_BIGBIG --- cmake/Modules/Packages/MESSAGE.cmake | 3 +++ lib/message/cslib/src/cslib.h | 4 ++++ 2 files changed, 7 insertions(+) diff --git a/cmake/Modules/Packages/MESSAGE.cmake b/cmake/Modules/Packages/MESSAGE.cmake index 3c1bdde855..aff9c2964a 100644 --- a/cmake/Modules/Packages/MESSAGE.cmake +++ b/cmake/Modules/Packages/MESSAGE.cmake @@ -1,4 +1,7 @@ if(PKG_MESSAGE) + if(LAMMPS_SIZES STREQUAL BIGBIG) + message(FATAL_ERROR "The MESSAGE Package is not compatible with -DLAMMPS_BIGBIG") + endif() option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF) file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c diff --git a/lib/message/cslib/src/cslib.h b/lib/message/cslib/src/cslib.h index b4da968026..f2bf006881 100644 --- a/lib/message/cslib/src/cslib.h +++ b/lib/message/cslib/src/cslib.h @@ -17,6 +17,10 @@ #include +#if defined(LAMMPS_BIGBIG) +#error CSlib is not compatible with -DLAMMPS_BIGBIG +#endif + namespace CSLIB_NS { class CSlib { -- GitLab From bf537dedf5f7d5990c51a84017111a1ed2bb614a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 19 Oct 2019 10:49:05 -0400 Subject: [PATCH 423/487] check status of ftruncate() in ave/* fixes --- src/USER-MISC/fix_ave_correlate_long.cpp | 3 ++- src/fix_ave_chunk.cpp | 3 ++- src/fix_ave_correlate.cpp | 3 ++- src/fix_ave_histo.cpp | 3 ++- src/fix_ave_histo_weight.cpp | 3 ++- src/fix_ave_time.cpp | 3 ++- 6 files changed, 12 insertions(+), 6 deletions(-) diff --git a/src/USER-MISC/fix_ave_correlate_long.cpp b/src/USER-MISC/fix_ave_correlate_long.cpp index b1bcc07fa7..3a28e47cda 100644 --- a/src/USER-MISC/fix_ave_correlate_long.cpp +++ b/src/USER-MISC/fix_ave_correlate_long.cpp @@ -504,7 +504,8 @@ void FixAveCorrelateLong::end_of_step() fflush(fp); if (overwrite) { long fileend = ftell(fp); - if (fileend > 0) ftruncate(fileno(fp),fileend); + if ((fileend > 0) && (ftruncate(fileno(fp),fileend))) + perror("Error while tuncating output"); } } diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index 45eb38f5c2..0ebdddb9df 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -1055,7 +1055,8 @@ void FixAveChunk::end_of_step() if (overwrite) { long fileend = ftell(fp); - if (fileend > 0) ftruncate(fileno(fp),fileend); + if ((fileend > 0) && (ftruncate(fileno(fp),fileend))) + perror("Error while tuncating output"); } } } diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp index f65b53efc8..0a8a4cd17f 100644 --- a/src/fix_ave_correlate.cpp +++ b/src/fix_ave_correlate.cpp @@ -535,7 +535,8 @@ void FixAveCorrelate::end_of_step() if (overwrite) { long fileend = ftell(fp); - if (fileend > 0) ftruncate(fileno(fp),fileend); + if ((fileend > 0) && (ftruncate(fileno(fp),fileend))) + perror("Error while tuncating output"); } } diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index 5a5de6d0b6..1a292bf8d2 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -851,7 +851,8 @@ void FixAveHisto::end_of_step() fflush(fp); if (overwrite) { long fileend = ftell(fp); - if (fileend > 0) ftruncate(fileno(fp),fileend); + if ((fileend > 0) && (ftruncate(fileno(fp),fileend))) + perror("Error while tuncating output"); } } } diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp index f4ff0ae55f..4b86681153 100644 --- a/src/fix_ave_histo_weight.cpp +++ b/src/fix_ave_histo_weight.cpp @@ -493,7 +493,8 @@ void FixAveHistoWeight::end_of_step() fflush(fp); if (overwrite) { long fileend = ftell(fp); - if (fileend > 0) ftruncate(fileno(fp),fileend); + if ((fileend > 0) && (ftruncate(fileno(fp),fileend))) + perror("Error while tuncating output"); } } } diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 05d556d0c8..90bef7dc65 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -698,7 +698,8 @@ void FixAveTime::invoke_scalar(bigint ntimestep) if (overwrite) { long fileend = ftell(fp); - if (fileend > 0) ftruncate(fileno(fp),fileend); + if ((fileend > 0) && (ftruncate(fileno(fp),fileend))) + perror("Error while tuncating output"); } } } -- GitLab From 95c515420aea7129d4d4e74375202b9096164a16 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 19 Oct 2019 11:44:56 -0400 Subject: [PATCH 424/487] remove dead code --- src/BODY/pair_body_rounded_polygon.cpp | 37 +++---------------- src/BODY/pair_body_rounded_polyhedron.cpp | 18 ++++----- src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 3 +- 3 files changed, 15 insertions(+), 43 deletions(-) diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp index f5e18e9d89..8e51f3ac5f 100644 --- a/src/BODY/pair_body_rounded_polygon.cpp +++ b/src/BODY/pair_body_rounded_polygon.cpp @@ -105,7 +105,7 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag) int ni,nj,npi,npj,ifirst,jfirst; int nei,nej,iefirst,jefirst; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl; - double rsq,rsqinv,r,radi,radj,eradi,eradj,rradi,rradj,k_nij,k_naij; + double rsq,r,radi,radj,k_nij,k_naij; double facc[3]; int *ilist,*jlist,*numneigh,**firstneigh; @@ -170,8 +170,6 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag) ifirst = dfirst[i]; nei = ednum[i]; iefirst = edfirst[i]; - eradi = enclosing_radius[i]; - rradi = rounded_radius[i]; } for (jj = 0; jj < jnum; jj++) { @@ -197,8 +195,6 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag) jfirst = dfirst[j]; nej = ednum[j]; jefirst = edfirst[j]; - eradj = enclosing_radius[j]; - rradj = rounded_radius[j]; k_nij = k_n[itype][jtype]; k_naij = k_na[itype][jtype]; @@ -207,7 +203,6 @@ void PairBodyRoundedPolygon::compute(int eflag, int vflag) r = sqrt(rsq); if (r > radi + radj + cut_inner) continue; - rsqinv = 1.0 / rsq; if (npi == 1 && npj == 1) { sphere_against_sphere(i, j, delx, dely, delz, rsq, @@ -598,16 +593,13 @@ void PairBodyRoundedPolygon::sphere_against_sphere(int i, int j, double k_n, double k_na, double** /*x*/, double** v, double** f, int evflag) { - double eradi,eradj,rradi,rradj; + double rradi,rradj; double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3; - double rij,rsqinv,R,fx,fy,fz,fn[3],ft[3],fpair,shift,energy; + double rij,rsqinv,R,fx,fy,fz,fpair,shift,energy; int nlocal = atom->nlocal; int newton_pair = force->newton_pair; - eradi = enclosing_radius[i]; rradi = rounded_radius[i]; - - eradj = enclosing_radius[j]; rradj = rounded_radius[j]; rsqinv = 1.0/rsq; @@ -649,19 +641,6 @@ void PairBodyRoundedPolygon::sphere_against_sphere(int i, int j, vt1 = vr1 - vn1; vt2 = vr2 - vn2; vt3 = vr3 - vn3; - - // normal friction term at contact - - fn[0] = -c_n * vn1; - fn[1] = -c_n * vn2; - fn[2] = -c_n * vn3; - - // tangential friction term at contact - // excluding the tangential deformation term - - ft[0] = -c_t * vt1; - ft[1] = -c_t * vt2; - ft[2] = -c_t * vt3; } f[i][0] += fx; @@ -703,20 +682,16 @@ int PairBodyRoundedPolygon::vertex_against_edge(int i, int j, int &num_contacts, double &evdwl, double* facc) { - int ni, npi, ifirst, nei, iefirst; - int nj, npj, jfirst, nej, jefirst; - double xpi[3], xpj[3], dist, eradi, eradj, rradi, rradj; + int ni, npi, ifirst; + int nj, jfirst, nej, jefirst; + double xpi[3], xpj[3], dist, eradj, rradi, rradj; double fx, fy, fz, energy; int interact; npi = dnum[i]; ifirst = dfirst[i]; - nei = ednum[i]; - iefirst = edfirst[i]; - eradi = enclosing_radius[i]; rradi = rounded_radius[i]; - npj = dnum[j]; jfirst = dfirst[j]; nej = ednum[j]; jefirst = edfirst[j]; diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp index 2df58d45cd..ff7e7fc25e 100644 --- a/src/BODY/pair_body_rounded_polyhedron.cpp +++ b/src/BODY/pair_body_rounded_polyhedron.cpp @@ -271,7 +271,7 @@ void PairBodyRoundedPolyhedron::compute(int eflag, int vflag) continue; } - int interact, num_contacts; + int num_contacts; Contact contact_list[MAX_CONTACTS]; num_contacts = 0; @@ -280,22 +280,22 @@ void PairBodyRoundedPolyhedron::compute(int eflag, int vflag) #ifdef _POLYHEDRON_DEBUG printf("INTERACTION between edges of %d vs. faces of %d:\n", i, j); #endif - interact = edge_against_face(i, j, itype, jtype, x, contact_list, - num_contacts, evdwl, facc); + edge_against_face(i, j, itype, jtype, x, contact_list, + num_contacts, evdwl, facc); // check interaction between j's edges and i' faces #ifdef _POLYHEDRON_DEBUG printf("\nINTERACTION between edges of %d vs. faces of %d:\n", j, i); #endif - interact = edge_against_face(j, i, jtype, itype, x, contact_list, - num_contacts, evdwl, facc); + edge_against_face(j, i, jtype, itype, x, contact_list, + num_contacts, evdwl, facc); // check interaction between i's edges and j' edges #ifdef _POLYHEDRON_DEBUG printf("INTERACTION between edges of %d vs. edges of %d:\n", i, j); #endif - interact = edge_against_edge(i, j, itype, jtype, x, contact_list, - num_contacts, evdwl, facc); + edge_against_edge(i, j, itype, jtype, x, contact_list, + num_contacts, evdwl, facc); // estimate the contact area // also consider point contacts and line contacts @@ -2341,13 +2341,11 @@ void PairBodyRoundedPolyhedron::find_unique_contacts(Contact* contact_list, void PairBodyRoundedPolyhedron::sanity_check() { - double x1[3],x2[3],x3[3],x4[3],h_a[3],h_b[3],d_a,d_b; + double x1[3],x2[3],h_a[3],h_b[3],d_a,d_b; double a[3],b[3],t_a,t_b; x1[0] = 0; x1[1] = 3; x1[2] = 0; x2[0] = 3; x2[1] = 0; x2[2] = 0; - x3[0] = 4; x3[1] = 3; x3[2] = 0; - x4[0] = 5; x4[1] = 3; x4[2] = 0; a[0] = 0; a[1] = 0; a[2] = 0; b[0] = 4; b[1] = 0; b[2] = 0; diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index f2e74666d9..8ba3dc9db3 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -549,7 +549,7 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */) int i,j,ii,jj,inum,jnum,itype,jtype,k,kk; double prodnorm1,fkcx,fkcy,fkcz; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1; - double rsq,r,rhosq1,exp0,exp1,r2inv,Tap,dTap,Vkc; + double rsq,r,rhosq1,exp0,exp1,Tap,dTap,Vkc; double frho_ij,sumC1,sumC11,sumCff,fsum,rho_ij; int *ilist,*jlist,*numneigh,**firstneigh; int *KC_neighs_i; @@ -606,7 +606,6 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */) Param& p = params[iparam_ij]; r = sqrt(rsq); - r2inv = 1.0/rsq; // turn on/off taper function if (tap_flag) { -- GitLab From 0c433d5773a8331df81c6632696ddea404c6100a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 19 Oct 2019 11:45:26 -0400 Subject: [PATCH 425/487] update formatting to not be misleading --- src/USER-PTM/ptm_voronoi_cell.cpp | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/USER-PTM/ptm_voronoi_cell.cpp b/src/USER-PTM/ptm_voronoi_cell.cpp index dc4ce4e747..60ef4cf87b 100644 --- a/src/USER-PTM/ptm_voronoi_cell.cpp +++ b/src/USER-PTM/ptm_voronoi_cell.cpp @@ -210,13 +210,15 @@ void voronoicell_base::add_memory_vorder(vc_class &vc) { fprintf(stderr,"Vertex order memory scaled up to %d\n",i); #endif p1=new int[i]; - for(j=0;j Date: Sat, 19 Oct 2019 11:45:45 -0400 Subject: [PATCH 426/487] reorder initialization to match definition --- src/KSPACE/pppm_dipole.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index 0d1f53be59..deae3598cd 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -59,11 +59,11 @@ enum{FORWARD_MU,FORWARD_MU_PERATOM}; PPPMDipole::PPPMDipole(LAMMPS *lmp) : PPPM(lmp), densityx_brick_dipole(NULL), densityy_brick_dipole(NULL), - densityz_brick_dipole(NULL), ux_brick_dipole(NULL), - uy_brick_dipole(NULL), uz_brick_dipole(NULL), vdxx_brick_dipole(NULL), - vdxy_brick_dipole(NULL), vdyy_brick_dipole(NULL), - vdxz_brick_dipole(NULL), vdyz_brick_dipole(NULL), - vdzz_brick_dipole(NULL), v0x_brick_dipole(NULL), v1x_brick_dipole(NULL), + densityz_brick_dipole(NULL), + vdxx_brick_dipole(NULL), vdyy_brick_dipole(NULL), vdzz_brick_dipole(NULL), + vdxy_brick_dipole(NULL), vdxz_brick_dipole(NULL), vdyz_brick_dipole(NULL), + ux_brick_dipole(NULL), uy_brick_dipole(NULL), uz_brick_dipole(NULL), + v0x_brick_dipole(NULL), v1x_brick_dipole(NULL), v2x_brick_dipole(NULL), v3x_brick_dipole(NULL), v4x_brick_dipole(NULL), v5x_brick_dipole(NULL), v0y_brick_dipole(NULL), v1y_brick_dipole(NULL), v2y_brick_dipole(NULL), v3y_brick_dipole(NULL), v4y_brick_dipole(NULL), -- GitLab From d8c86d9abc1be1c4bebd5ed66498a1a4aaf7cd1d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 19 Oct 2019 11:46:00 -0400 Subject: [PATCH 427/487] avoid buffer overflow --- src/USER-MISC/fix_bond_react.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index e4acbf1700..5e4f5eacdb 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -1857,7 +1857,7 @@ void FixBondReact::dedup_mega_gloves(int dedup_mode) if (dedup_mode == 1) ghostly_rxn_count[i] = 0; } - int dedup_size; + int dedup_size = 0; if (dedup_mode == 0) { dedup_size = local_num_mega; } else if (dedup_mode == 1) { @@ -3177,8 +3177,8 @@ void FixBondReact::write_restart(FILE *fp) set[0].nreacts = nreacts; for (int i = 0; i < nreacts; i++) { set[i].reaction_count_total = reaction_count_total[i]; - int n = strlen(rxn_name[i]) + 1; - strncpy(set[i].rxn_name,rxn_name[i],n); + strncpy(set[i].rxn_name,rxn_name[i],MAXLINE); + set[i].rxn_name[MAXLINE-1] = '\0'; } if (me == 0) { -- GitLab From fd9da6f934b59ec9c0bd06371472caed1066128e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 19 Oct 2019 13:26:55 -0400 Subject: [PATCH 428/487] make use of utils::sfgets() in a few more places --- src/MANYBODY/pair_bop.cpp | 73 +++++++++++---------- src/MANYBODY/pair_comb3.cpp | 40 ++++++------ src/MANYBODY/pair_eam.cpp | 9 +-- src/MANYBODY/pair_eam_alloy.cpp | 13 ++-- src/MANYBODY/pair_eam_fs.cpp | 13 ++-- src/MANYBODY/pair_eim.cpp | 5 +- src/MANYBODY/pair_lcbop.cpp | 69 ++++++++++---------- src/MANYBODY/pair_polymorphic.cpp | 13 ++-- src/MESSAGE/message.cpp | 2 +- src/USER-DPD/fix_eos_table.cpp | 13 ++-- src/USER-DPD/fix_eos_table_rx.cpp | 13 ++-- src/USER-DPD/pair_multi_lucy.cpp | 13 ++-- src/USER-DPD/pair_multi_lucy_rx.cpp | 13 ++-- src/USER-MISC/fix_ttm_mod.cpp | 94 ++++++++++++++------------- src/USER-MISC/pair_local_density.cpp | 25 +++---- src/USER-MISC/pair_meam_spline.cpp | 17 ++--- src/USER-MISC/pair_meam_sw_spline.cpp | 11 ++-- src/USER-OMP/pair_eam_alloy_omp.cpp | 13 ++-- src/USER-OMP/pair_eam_fs_omp.cpp | 13 ++-- src/USER-OMP/reaxc_forces_omp.cpp | 4 +- src/USER-PTM/compute_ptm_atom.cpp | 4 ++ 21 files changed, 247 insertions(+), 223 deletions(-) diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 05ec27a9b4..1b08e4b88d 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -45,6 +45,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -4982,13 +4983,13 @@ void PairBOP::read_table(char *filename) snprintf(str,128,"Cannot open BOP potential file %s",filename); error->one(FLERR,str); } - fgets(s,MAXLINE,fp); // skip first comment line - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); // skip first comment line + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%d",&bop_types); elements = new char*[bop_types]; for(i=0;ione(FLERR,str); } - fgets(s,MAXLINE,fp); // skip first comment line + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); // skip first comment line for(i=0;icutmax) cutmax=rcut[i]; - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lf%lf%lf%lf",&sigma_c[i],&sigma_a[i],&pi_c[i],&pi_a[i]); - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lf%lf",&sigma_delta[i],&pi_delta[i]); - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lf%lf%lf",&sigma_f[i],&sigma_k[i],&small3[i]); } if(nws==3) { @@ -5115,56 +5116,56 @@ void PairBOP::read_table(char *filename) for(k=j;kme == 0) { - FILE *fp = force->open_potential("lib.comb3"); + const char filename[] = "lib.comb3"; + FILE *fp = force->open_potential(filename); if (fp == NULL) error->one(FLERR,"Cannot open COMB3 lib.comb3 file"); // read and store at the same time - fgets(s,MAXLIB,fp); - fgets(s,MAXLIB,fp); + utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); + utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); nwords = 0; words[nwords++] = strtok(s," \t\n\r\f"); while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; @@ -335,7 +337,7 @@ void PairComb3::read_lib() ccutoff[4] = atof(words[4]); ccutoff[5] = atof(words[5]); - fgets(s,MAXLIB,fp); + utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); nwords = 0; words[nwords++] = strtok(s," \t\n\r\f"); while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; @@ -347,7 +349,7 @@ void PairComb3::read_lib() ch_a[5] = atof(words[5]); ch_a[6] = atof(words[6]); - fgets(s,MAXLIB,fp); + utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); nwords = 0; words[nwords++] = strtok(s," \t\n\r\f"); while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; @@ -355,7 +357,7 @@ void PairComb3::read_lib() nsplrad = atoi(words[1]); nspltor = atoi(words[2]); - fgets(s,MAXLIB,fp); + utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); nwords = 0; words[nwords++] = strtok(s," \t\n\r\f"); while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; @@ -363,7 +365,7 @@ void PairComb3::read_lib() maxy = atoi(words[1]); maxz = atoi(words[2]); - fgets(s,MAXLIB,fp); + utils::sfgets(FLERR,s,MAXLIB,fp,filename,error); nwords = 0; words[nwords++] = strtok(s," \t\n\r\f"); while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue; @@ -372,7 +374,7 @@ void PairComb3::read_lib() maxconj = atoi(words[2]); for (l=0; lmass); - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); nwords = sscanf(line,"%d %lg %d %lg %lg", &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); } @@ -784,7 +785,7 @@ void PairEAM::grab(FILE *fptr, int n, double *list) int i = 0; while (i < n) { - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,NULL,error); ptr = strtok(line," \t\n\r\f"); list[i++] = atof(ptr); while ((ptr = strtok(NULL," \t\n\r\f"))) list[i++] = atof(ptr); diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index 5b7f9877d7..a9622f9e07 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -23,6 +23,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -136,10 +137,10 @@ void PairEAMAlloy::read_file(char *filename) int n; if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); n = strlen(line) + 1; } MPI_Bcast(&n,1,MPI_INT,0,world); @@ -164,7 +165,7 @@ void PairEAMAlloy::read_file(char *filename) delete [] words; if (me == 0) { - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); nwords = sscanf(line,"%d %lg %d %lg %lg", &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); } @@ -188,7 +189,7 @@ void PairEAMAlloy::read_file(char *filename) int i,j,tmp; for (i = 0; i < file->nelements; i++) { if (me == 0) { - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); sscanf(line,"%d %lg",&tmp,&file->mass[i]); } MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 7e00783922..c91e7b5298 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -23,6 +23,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -136,10 +137,10 @@ void PairEAMFS::read_file(char *filename) int n; if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); n = strlen(line) + 1; } MPI_Bcast(&n,1,MPI_INT,0,world); @@ -164,7 +165,7 @@ void PairEAMFS::read_file(char *filename) delete [] words; if (me == 0) { - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); nwords = sscanf(line,"%d %lg %d %lg %lg", &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); } @@ -190,7 +191,7 @@ void PairEAMFS::read_file(char *filename) int i,j,tmp; for (i = 0; i < file->nelements; i++) { if (me == 0) { - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); sscanf(line,"%d %lg",&tmp,&file->mass[i]); } MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index dd65d92cdd..dc1c7fa019 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -26,6 +26,7 @@ #include "neigh_list.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -966,11 +967,11 @@ int PairEIM::grabpair(FILE *fptr, int i, int j) sscanf(data,"%lg %lg %lg %lg %lg", &setfl->rcutphiA[ij],&setfl->rcutphiR[ij], &setfl->Eb[ij],&setfl->r0[ij],&setfl->alpha[ij]); - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,NULL,error); sscanf(line,"%lg %lg %lg %lg %lg", &setfl->beta[ij],&setfl->rcutq[ij],&setfl->Asigma[ij], &setfl->rq[ij],&setfl->rcutsigma[ij]); - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,NULL,error); sscanf(line,"%lg %lg %lg %d", &setfl->Ac[ij],&setfl->zeta[ij],&setfl->rs[ij], &setfl->tp[ij]); diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp index 873a675cd9..cc97fd9e9b 100644 --- a/src/MANYBODY/pair_lcbop.cpp +++ b/src/MANYBODY/pair_lcbop.cpp @@ -29,6 +29,7 @@ #include "my_page.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -978,43 +979,43 @@ void PairLCBOP::read_file(char *filename) // skip initial comment lines while (1) { - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); if (s[0] != '#') break; } // read parameters - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&r_1); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&r_2); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&gamma_1); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&A); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&B_1); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&B_2); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&alpha); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&beta_1); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&beta_2); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&d); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&C_1); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&C_4); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&C_6); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&L); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&kappa); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&R_0); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&R_1); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&r_0); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&r_1_LR); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&r_2_LR); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&v_1); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&v_2); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&eps_1); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&eps_2); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&lambda_1); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&lambda_2); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&eps); - fgets(s,MAXLINE,fp); sscanf(s,"%lg",&delta); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&r_1); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&r_2); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&gamma_1); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&A); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&B_1); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&B_2); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&alpha); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&beta_1); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&beta_2); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&d); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&C_1); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&C_4); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&C_6); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&L); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&kappa); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&R_0); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&R_1); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&r_0); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&r_1_LR); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&r_2_LR); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&v_1); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&v_2); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&eps_1); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&eps_2); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&lambda_1); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&lambda_2); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&eps); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg",&delta); while (1) { - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); if (s[0] != '#') break; } @@ -1023,27 +1024,27 @@ void PairLCBOP::read_file(char *filename) for (k = 0; k < 2; k++) { // 2 values of N_ij_conj for (l = 0; l < 3; l++) { // 3 types of data: f, dfdx, dfdy for (i = 0; i < 4; i++) { // 4x4 matrix - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf(s,"%lg %lg %lg %lg", &F_conj_data[i][0][k][l], &F_conj_data[i][1][k][l], &F_conj_data[i][2][k][l], &F_conj_data[i][3][k][l]); } - while (1) { fgets(s,MAXLINE,fp); if (s[0] != '#') break; } + while (1) { utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); if (s[0] != '#') break; } } } // G spline // x coordinates of mesh points - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf( s,"%lg %lg %lg %lg %lg %lg", &gX[0], &gX[1], &gX[2], &gX[3], &gX[4], &gX[5] ); for (i = 0; i < 6; i++) { // for each power in polynomial - fgets(s,MAXLINE,fp); + utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); sscanf( s,"%lg %lg %lg %lg %lg", &gC[i][0], &gC[i][1], &gC[i][2], &gC[i][3], &gC[i][4] ); diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index d3964b292c..8db4d63d4c 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -29,6 +29,7 @@ #include "comm.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -573,8 +574,8 @@ void PairPolymorphic::read_file(char *file) error->one(FLERR,str); } // move past comments to first data line - fgets(line,MAXLINE,fp); - while (line == strchr(line,'#')) fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + while (line == strchr(line,'#')) utils::sfgets(FLERR,line,MAXLINE,fp,file,error); n = strlen(line) + 1; } MPI_Bcast(&n,1,MPI_INT,0,world); @@ -590,7 +591,7 @@ void PairPolymorphic::read_file(char *file) // map the elements in the potential file to LAMMPS atom types for (int i = 0; i < nelements; i++) { if (comm->me == 0) { - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); n = strlen(line) + 1; } MPI_Bcast(&n,1,MPI_INT,0,world); @@ -608,7 +609,7 @@ void PairPolymorphic::read_file(char *file) } // sizes if (comm->me == 0) { - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); n = strlen(line) + 1; } @@ -644,7 +645,7 @@ void PairPolymorphic::read_file(char *file) for (int i = 0; i < npair; i++) { PairParameters & p = pairParameters[i]; if (comm->me == 0) { - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); n = strlen(line) + 1; } MPI_Bcast(&n,1,MPI_INT,0,world); @@ -875,7 +876,7 @@ void PairPolymorphic::grab(FILE *fp, int n, double *list) int i = 0; while (i < n) { - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,NULL,error); ptr = strtok(line," \t\n\r\f"); list[i++] = atof(ptr); while ((ptr = strtok(NULL," \t\n\r\f"))) diff --git a/src/MESSAGE/message.cpp b/src/MESSAGE/message.cpp index f8fc349746..214025be63 100644 --- a/src/MESSAGE/message.cpp +++ b/src/MESSAGE/message.cpp @@ -28,7 +28,7 @@ void Message::command(int narg, char **arg) { if (narg < 3) error->all(FLERR,"Illegal message command"); - int clientserver; + int clientserver=0; if (strcmp(arg[0],"client") == 0) clientserver = 1; else if (strcmp(arg[0],"server") == 0) clientserver = 2; else error->all(FLERR,"Illegal message command"); diff --git a/src/USER-DPD/fix_eos_table.cpp b/src/USER-DPD/fix_eos_table.cpp index ff9a186c47..dc6310ae42 100644 --- a/src/USER-DPD/fix_eos_table.cpp +++ b/src/USER-DPD/fix_eos_table.cpp @@ -23,6 +23,7 @@ #include "error.h" #include "force.h" #include "memory.h" +#include "utils.h" #define MAXLINE 1024 @@ -214,16 +215,16 @@ void FixEOStable::read_table(Table *tb, Table *tb2, char *file, char *keyword) 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 + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section param_extract(tb,tb2,line); - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + for (int i = 0; i < tb->ninput; i++) utils::sfgets(FLERR,line,MAXLINE,fp,file,error); } // read args on 2nd line of section // allocate table arrays for file values - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); param_extract(tb,tb2,line); memory->create(tb->rfile,tb->ninput,"eos:rfile"); memory->create(tb->efile,tb->ninput,"eos:efile"); @@ -233,9 +234,9 @@ void FixEOStable::read_table(Table *tb, Table *tb2, char *file, char *keyword) // read r,e table values from file int itmp; - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); for (int i = 0; i < tb->ninput; i++) { - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); sscanf(line,"%d %lg %lg",&itmp,&tb->rfile[i],&tb->efile[i]); sscanf(line,"%d %lg %lg",&itmp,&tb2->efile[i],&tb2->rfile[i]); } diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp index 9f1bd6a3bb..152b58dbb7 100644 --- a/src/USER-DPD/fix_eos_table_rx.cpp +++ b/src/USER-DPD/fix_eos_table_rx.cpp @@ -26,6 +26,7 @@ #include "memory.h" #include "comm.h" #include "modify.h" +#include "utils.h" #define MAXLINE 1024 @@ -433,16 +434,16 @@ void FixEOStableRX::read_table(Table *tb, Table *tb2, char *file, char *keyword) 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 + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section param_extract(tb,line); - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + for (int i = 0; i < tb->ninput; i++) utils::sfgets(FLERR,line,MAXLINE,fp,file,error); } // read args on 2nd line of section // allocate table arrays for file values - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); param_extract(tb,line); tb2->ninput = tb->ninput; memory->create(tb->rfile,tb->ninput,"eos:rfile"); @@ -470,9 +471,9 @@ void FixEOStableRX::read_table(Table *tb, Table *tb2, char *file, char *keyword) int ispecies; int ninputs = tb->ninput; - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); for (int i = 0; i < ninputs; i++) { - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); nwords = atom->count_words(line); if(nwords != nspecies+2){ diff --git a/src/USER-DPD/pair_multi_lucy.cpp b/src/USER-DPD/pair_multi_lucy.cpp index ffc1562f88..d82216d5b2 100644 --- a/src/USER-DPD/pair_multi_lucy.cpp +++ b/src/USER-DPD/pair_multi_lucy.cpp @@ -34,6 +34,7 @@ #include "memory.h" #include "error.h" #include "citeme.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -362,16 +363,16 @@ void PairMultiLucy::read_table(Table *tb, char *file, char *keyword) 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 + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section param_extract(tb,line); - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); 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 + // allocate table arrays for file valuesutils::s - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); param_extract(tb,line); memory->create(tb->rfile,tb->ninput,"pair:rfile"); memory->create(tb->efile,tb->ninput,"pair:efile"); @@ -384,9 +385,9 @@ void PairMultiLucy::read_table(Table *tb, char *file, char *keyword) int itmp; double rtmp; - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); for (int i = 0; i < tb->ninput; i++) { - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); sscanf(line,"%d %lg %lg %lg",&itmp,&rtmp,&tb->efile[i],&tb->ffile[i]); if (tb->rflag == RLINEAR) diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index 801e8ff039..4b08261474 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -36,6 +36,7 @@ #include "citeme.h" #include "modify.h" #include "fix.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -507,16 +508,16 @@ void PairMultiLucyRX::read_table(Table *tb, char *file, char *keyword) 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 + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); // no match, skip section param_extract(tb,line); - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); + for (int i = 0; i < tb->ninput; i++) utils::sfgets(FLERR,line,MAXLINE,fp,file,error); } // read args on 2nd line of section // allocate table arrays for file values - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); param_extract(tb,line); memory->create(tb->rfile,tb->ninput,"pair:rfile"); memory->create(tb->efile,tb->ninput,"pair:efile"); @@ -529,9 +530,9 @@ void PairMultiLucyRX::read_table(Table *tb, char *file, char *keyword) int itmp; double rtmp; - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); for (int i = 0; i < tb->ninput; i++) { - fgets(line,MAXLINE,fp); + utils::sfgets(FLERR,line,MAXLINE,fp,file,error); sscanf(line,"%d %lg %lg %lg",&itmp,&rtmp,&tb->efile[i],&tb->ffile[i]); if (tb->rflag == RLINEAR) diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp index 55526a9149..49e9cc02a6 100644 --- a/src/USER-MISC/fix_ttm_mod.cpp +++ b/src/USER-MISC/fix_ttm_mod.cpp @@ -32,6 +32,7 @@ #include "error.h" #include "citeme.h" #include "math_const.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -93,10 +94,11 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) : if (nxnodes <= 0 || nynodes <= 0 || nznodes <= 0) error->all(FLERR,"Fix ttm/mod number of nodes must be > 0"); - FILE *fpr = force->open_potential(arg[8]); + const char *filename = arg[8]; + FILE *fpr = force->open_potential(filename); if (fpr == NULL) { char str[128]; - snprintf(str,128,"Cannot open file %s",arg[8]); + snprintf(str,128,"Cannot open file %s",filename); error->all(FLERR,str); } @@ -117,113 +119,113 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) : double tresh_d; int tresh_i; // C0 (metal) - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); esheat_0 = tresh_d; // C1 (metal*10^3) - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); esheat_1 = tresh_d; // C2 (metal*10^6) - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); esheat_2 = tresh_d; // C3 (metal*10^9) - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); esheat_3 = tresh_d; // C4 (metal*10^12) - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); esheat_4 = tresh_d; // C_limit - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); C_limit = tresh_d; //Temperature damping factor - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); T_damp = tresh_d; // rho_e - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); electronic_density = tresh_d; //thermal_diffusion - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); el_th_diff = tresh_d; // gamma_p - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); gamma_p = tresh_d; // gamma_s - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); gamma_s = tresh_d; // v0 - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); v_0 = tresh_d; // average intensity of pulse (source of energy) (metal units) - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); intensity = tresh_d; // coordinate of 1st surface in x-direction (in box units) - constant - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%d",&tresh_i); surface_l = tresh_i; // coordinate of 2nd surface in x-direction (in box units) - constant - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%d",&tresh_i); surface_r = tresh_i; // skin_layer = intensity is reduced (I=I0*exp[-x/skin_layer]) - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%d",&tresh_i); skin_layer = tresh_i; // width of pulse (picoseconds) - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); width = tresh_d; // factor of electronic pressure (PF) Pe = PF*Ce*Te - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); pres_factor = tresh_d; // effective free path of electrons (angstrom) - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); free_path = tresh_d; // ionic density (ions*angstrom^{-3}) - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); ionic_density = tresh_d; // if movsur = 0: surface is freezed - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%d",&tresh_i); movsur = tresh_i; // electron_temperature_min - fgets(linee,MAXLINE,fpr_2); - fgets(linee,MAXLINE,fpr_2); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); + utils::sfgets(FLERR,linee,MAXLINE,fpr_2,filename,error); sscanf(linee,"%lg",&tresh_d); electron_temperature_min = tresh_d; fclose(fpr_2); diff --git a/src/USER-MISC/pair_local_density.cpp b/src/USER-MISC/pair_local_density.cpp index 950b07945d..97aa3dcaca 100644 --- a/src/USER-MISC/pair_local_density.cpp +++ b/src/USER-MISC/pair_local_density.cpp @@ -33,6 +33,7 @@ #include "error.h" #include "domain.h" #include "citeme.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -683,14 +684,14 @@ void PairLocalDensity::parse_file(char *filename) { // broadcast number of LD potentials and number of (rho,frho) pairs if (me == 0) { - // first 2 comment lines ignored - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); + // first 2 comment lines ignored + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - // extract number of potentials and number of (frho, rho) points - fgets(line,MAXLINE,fptr); - sscanf(line, "%d %d", &nLD, &nrho); - fgets(line,MAXLINE,fptr); + // extract number of potentials and number of (frho, rho) points + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + sscanf(line, "%d %d", &nLD, &nrho); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); } MPI_Bcast(&nLD,1,MPI_INT,0,world); @@ -732,7 +733,7 @@ void PairLocalDensity::parse_file(char *filename) { sscanf(line, "%lf %lf", &lowercut[k], &uppercut[k]); // parse and broadcast central atom filter - fgets(line, MAXLINE, fptr); + utils::sfgets(FLERR,line, MAXLINE, fptr,filename,error); char *tmp = strtok(line, " /t/n/r/f"); while (tmp != NULL) { a[k][atoi(tmp)] = 1; @@ -740,7 +741,7 @@ void PairLocalDensity::parse_file(char *filename) { } // parse neighbor atom filter - fgets(line, MAXLINE, fptr); + utils::sfgets(FLERR,line, MAXLINE, fptr,filename,error); tmp = strtok(line, " /t/n/r/f"); while (tmp != NULL) { b[k][atoi(tmp)] = 1; @@ -748,19 +749,19 @@ void PairLocalDensity::parse_file(char *filename) { } // parse min, max and delta rho values - fgets(line, MAXLINE, fptr); + utils::sfgets(FLERR,line, MAXLINE, fptr,filename,error); sscanf(line, "%lf %lf %lf", &rho_min[k], &rho_max[k], &delta_rho[k]); // recompute delta_rho from scratch for precision delta_rho[k] = (rho_max[k] - rho_min[k]) / (nrho - 1); // parse tabulated frho values from each line into temporary array for (n = 0; n < nrho; n++) { - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); sscanf(line, "%lf", &ftmp[k*nrho + n]); } // ignore blank line at the end of every block - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); // set coefficients for local density indicator function uc2 = uppercut[k] * uppercut[k]; diff --git a/src/USER-MISC/pair_meam_spline.cpp b/src/USER-MISC/pair_meam_spline.cpp index 79e7ac7e09..27deff9a6e 100644 --- a/src/USER-MISC/pair_meam_spline.cpp +++ b/src/USER-MISC/pair_meam_spline.cpp @@ -43,6 +43,7 @@ #include "neigh_request.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -439,13 +440,13 @@ void PairMEAMSpline::read_file(const char* filename) // Skip first line of file. It's a comment. char line[MAXLINE]; char *ptr; - fgets(line, MAXLINE, fp); + utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); // Second line holds potential type ("meam/spline") // in new potential format. bool isNewFormat = false; - fgets(line, MAXLINE, fp); + utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); ptr = strtok(line, " \t\n\r\f"); if (strcmp(ptr, "meam/spline") == 0) { @@ -475,7 +476,7 @@ void PairMEAMSpline::read_file(const char* filename) elements[0] = new char[1]; strcpy(elements[0], ""); rewind(fp); - fgets(line, MAXLINE, fp); + utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); } nmultichoose2 = ((nelements+1)*nelements)/2; @@ -639,27 +640,27 @@ void PairMEAMSpline::SplineFunction::parse(FILE* fp, Error* error, // If new format, read the spline format. Should always be "spline3eq" for now. if (isNewFormat) - fgets(line, MAXLINE, fp); + utils::sfgets(FLERR,line,MAXLINE,fp,NULL,error); // Parse number of spline knots. - fgets(line, MAXLINE, fp); + utils::sfgets(FLERR,line,MAXLINE,fp,NULL,error); int n = atoi(line); if(n < 2) error->one(FLERR,"Invalid number of spline knots in MEAM potential file"); // Parse first derivatives at beginning and end of spline. - fgets(line, MAXLINE, fp); + utils::sfgets(FLERR,line,MAXLINE,fp,NULL,error); double d0 = atof(strtok(line, " \t\n\r\f")); double dN = atof(strtok(NULL, " \t\n\r\f")); init(n, d0, dN); // Skip line in old format if (!isNewFormat) - fgets(line, MAXLINE, fp); + utils::sfgets(FLERR,line,MAXLINE,fp,NULL,error); // Parse knot coordinates. for(int i=0; ione(FLERR,"Invalid knot line in MEAM potential file"); diff --git a/src/USER-MISC/pair_meam_sw_spline.cpp b/src/USER-MISC/pair_meam_sw_spline.cpp index eeadacf33a..73d6c81004 100644 --- a/src/USER-MISC/pair_meam_sw_spline.cpp +++ b/src/USER-MISC/pair_meam_sw_spline.cpp @@ -35,6 +35,7 @@ #include "neigh_request.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -468,7 +469,7 @@ void PairMEAMSWSpline::read_file(const char* filename) // Skip first line of file. char line[MAXLINE]; - fgets(line, MAXLINE, fp); + utils::sfgets(FLERR,line,MAXLINE,fp,filename,error); // Parse spline functions. phi.parse(fp, error); @@ -600,23 +601,23 @@ void PairMEAMSWSpline::SplineFunction::parse(FILE* fp, Error* error) char line[MAXLINE]; // Parse number of spline knots. - fgets(line, MAXLINE, fp); + utils::sfgets(FLERR,line,MAXLINE,fp,NULL,error); int n = atoi(line); if(n < 2) error->one(FLERR,"Invalid number of spline knots in MEAM potential file"); // Parse first derivatives at beginning and end of spline. - fgets(line, MAXLINE, fp); + utils::sfgets(FLERR,line,MAXLINE,fp,NULL,error); double d0 = atof(strtok(line, " \t\n\r\f")); double dN = atof(strtok(NULL, " \t\n\r\f")); init(n, d0, dN); // Skip line. - fgets(line, MAXLINE, fp); + utils::sfgets(FLERR,line,MAXLINE,fp,NULL,error); // Parse knot coordinates. for(int i=0; ione(FLERR,"Invalid knot line in MEAM potential file"); diff --git a/src/USER-OMP/pair_eam_alloy_omp.cpp b/src/USER-OMP/pair_eam_alloy_omp.cpp index 78b4735863..d36574713f 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.cpp +++ b/src/USER-OMP/pair_eam_alloy_omp.cpp @@ -24,6 +24,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -136,10 +137,10 @@ void PairEAMAlloyOMP::read_file(char *filename) int n; if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); n = strlen(line) + 1; } MPI_Bcast(&n,1,MPI_INT,0,world); @@ -164,7 +165,7 @@ void PairEAMAlloyOMP::read_file(char *filename) delete [] words; if (me == 0) { - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); sscanf(line,"%d %lg %d %lg %lg", &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); } @@ -184,7 +185,7 @@ void PairEAMAlloyOMP::read_file(char *filename) int i,j,tmp; for (i = 0; i < file->nelements; i++) { if (me == 0) { - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); sscanf(line,"%d %lg",&tmp,&file->mass[i]); } MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); diff --git a/src/USER-OMP/pair_eam_fs_omp.cpp b/src/USER-OMP/pair_eam_fs_omp.cpp index 17fecf9b4f..d1014c5a14 100644 --- a/src/USER-OMP/pair_eam_fs_omp.cpp +++ b/src/USER-OMP/pair_eam_fs_omp.cpp @@ -24,6 +24,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -136,10 +137,10 @@ void PairEAMFSOMP::read_file(char *filename) int n; if (me == 0) { - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); n = strlen(line) + 1; } MPI_Bcast(&n,1,MPI_INT,0,world); @@ -164,7 +165,7 @@ void PairEAMFSOMP::read_file(char *filename) delete [] words; if (me == 0) { - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); sscanf(line,"%d %lg %d %lg %lg", &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut); } @@ -186,7 +187,7 @@ void PairEAMFSOMP::read_file(char *filename) int i,j,tmp; for (i = 0; i < file->nelements; i++) { if (me == 0) { - fgets(line,MAXLINE,fptr); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); sscanf(line,"%d %lg",&tmp,&file->mass[i]); } MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world); diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp index 1bde0fb970..2ebfcea1e0 100644 --- a/src/USER-OMP/reaxc_forces_omp.cpp +++ b/src/USER-OMP/reaxc_forces_omp.cpp @@ -368,7 +368,7 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, #if defined(_OPENMP) #pragma omp parallel default(shared) \ private(atom_i, type_i, start_i, end_i, sbp_i, btop_i, ihb, ihb_top, \ - j, atom_j, type_j, pj, sbp_j, nbr_pj, jhb, twbp) + atom_j, type_j, pj, sbp_j, nbr_pj, jhb, twbp) #endif { @@ -395,7 +395,7 @@ void Init_Forces_noQEq_OMP( reax_system *system, control_params *control, for( pj = start_i; pj < end_i; ++pj ) { nbr_pj = &( far_nbrs->select.far_nbr_list[pj] ); if (nbr_pj->d <= cutoff) { - j = nbr_pj->nbr; + int j = nbr_pj->nbr; atom_j = &(system->my_atoms[j]); type_j = atom_j->type; sbp_j = &(system->reax_param.sbp[type_j]); diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp index ad3d3facdb..3a2c8daac4 100644 --- a/src/USER-PTM/compute_ptm_atom.cpp +++ b/src/USER-PTM/compute_ptm_atom.cpp @@ -23,6 +23,7 @@ under #include #include "atom.h" +#include "citeme.h" #include "comm.h" #include "error.h" #include "force.h" @@ -82,6 +83,9 @@ ComputePTMAtom::ComputePTMAtom(LAMMPS *lmp, int narg, char **arg) PTM_CHECK_ALL, PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_BCC | PTM_CHECK_ICO}; + if (lmp->citeme) + lmp->citeme->add(cite_user_ptm_package); + input_flags = 0; while (*ptr != '\0') { -- GitLab From 118c2e5be351919101e166cd3a6d3b17461ee64c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 19 Oct 2019 16:36:13 -0400 Subject: [PATCH 429/487] missed one unchecked call to ftruncate() --- src/fix_ave_time.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 90bef7dc65..9b8dd13f05 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -910,7 +910,8 @@ void FixAveTime::invoke_vector(bigint ntimestep) fflush(fp); if (overwrite) { long fileend = ftell(fp); - if (fileend > 0) ftruncate(fileno(fp),fileend); + if ((fileend > 0) && (ftruncate(fileno(fp),fileend))) + perror("Error while tuncating output"); } } } -- GitLab From d429143589a3fd14fb42470ceb04db27ef3efb30 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 19 Oct 2019 22:15:52 -0600 Subject: [PATCH 430/487] bond/react: Arrhenius constraint --- doc/src/Eqs/fix_bond_react.jpg | Bin 0 -> 2427 bytes doc/src/Eqs/fix_bond_react.tex | 9 +++++ doc/src/fix_bond_react.txt | 23 ++++++++++- src/USER-MISC/fix_bond_react.cpp | 67 +++++++++++++++++++++++++++++-- src/USER-MISC/fix_bond_react.h | 5 ++- 5 files changed, 99 insertions(+), 5 deletions(-) create mode 100644 doc/src/Eqs/fix_bond_react.jpg create mode 100644 doc/src/Eqs/fix_bond_react.tex diff --git a/doc/src/Eqs/fix_bond_react.jpg b/doc/src/Eqs/fix_bond_react.jpg new file mode 100644 index 0000000000000000000000000000000000000000..d63b983230c0c26a7bf9c50b38593bdd65196a35 GIT binary patch literal 2427 zcmex=pQIfdgcOJ;VLuhaZ0UQDZ01-+uVvC#9lGbFQ8}p`kv%^sQ98*VX5*PR+_@T_hBl z_WFFL=5e;x?Mj9p)0W#5UOJu`{&?l>?Rl1~v(EcJy}c^&EAutq<4>2W&f08{aBKde z@)&*LpcThHtXc45zVGbp@b$|~dn?Y(y5qK1JmLsz27jaE6p53fthxn%e|hOPZ#P}} z-8go$xPOw>nFn`fEIFgO?wtN#adx{0Z>Pv7T#T3OOW}GX9Fn4-c>9v=CYJ?%=jMuU zKKP64k#)Rx`@&}X9+$;;YaV<0T$`F$=BRBrb>}(rwO@9pSRN3wl5r}qYPn-|V4C3~ zp3oV_Stk#C`kdBc7&)muyCh|^Q`NTRQJTMI9=d*o;ds~2Q`1vI`Jc|Ro3(Re|K$^R zEcBRfh5Hn<{vrX=+ z|D*nu)$S|)&DH&PRkP@#p12)@BDjQ-z0=3Z7x3R z+3v%?@29guP)GQJlKHNSvJ0zp-)IC+=r-09ea2?(Cfd33{_Y3XM)O@$%McLNg<_ia694l>8zh9q!>)M`&Os#MBZ_A!%r6-~x@L|8# zTDf;WUeDg1m3i{?mY-9EW21Sw&pw^bBGC7>bN2~}Z?7kFC!XBD$8Cj9fk>}Nu2aMp zv5dpFT{b)ox=k-vTo%bY`{KC6Wfbk7NA*`IgfT-O^t6AwSXO}wqIYc~IWd}Wqj zv*%T3xo`J3?yB(Tz4rO>U(KjY^#^y-acKr4{6(p*v(xgVtE)fEFT9W)AkOS* zX?6S2cBjDp)z@d0t~&VbKf@WDZ*MtY>E8G6M*L@(Gk3|$-*W#M4!=EqE+FsEw5wJ3->C2It#cOe zu=lzDc>Zgy)O|0tF8s~-#&%4e2@zTckYneTh&mO*e#j|_Ku?_p3C(JZkdUx_Brke`qo>twFvGH{? zJM*Q(S$MPB>_tjz_cg9!2{6iEk;e4OGEG?`{p$3q3#*uTyccU2HcKR(Dx31!Nnb!j zVehGspXKd479BfsQTJe=S@qYhC0CT2mTaC^Ho5NCiz?ZD9{W|@U%r2oGoOK9cHZB# zrfGNIxb2qS{4;TH#p8KfPaN!hzT?B}xt5QYt~z|abdulatCrDAqpS25EUSB9#2$Lx z_kKiD@7}DB19j)f0}LQ>k^(sEisayI=Nm>U#>W6f_ZQb!p-usoXD`VcoyGy6AFaFA2y0>!9r->6%iWgQW znyh)xekNr1w#^}XcHT_M&StRUY+$~ubLdLKw27CuFR0*gYkcXwZF@~C+DJ6|VfL)S08dH+67?N?%6)t#%vy0wI*I_w00 zMxctn)};OZy_V6w=XlT)QHtFFzOd+OQqEQ$5kB(zzk9Z!6ex8dlu;}uWmcl;`}nQ-(L zN6PHJJ%#EO3*MXdeK>x9|EIT?^uDRTm5-}@w~sA9xgs>wEbfK$-Zo(6FVL( zeR+A^s@{g(-vmx=dUAC2FQaDWtdAG}T-Okt@l@>DE;oMOtr07&dfu46yFE|XWmn{7 zwHlLx6qQCMjUW+~pr#8Kla5_&>Ug+#McdM_saztfj*DiMti0Bx^)>5ymxcC0nL<~2 zk6)#)kFWnx(`4(Fu<84ZzY;Z!P73Fm51C$O^kv_jl9=$cE&YwTyNHz@V>oucktPJv-kDhZo69S^6Q%D&h@X%IzMgR z_QGc3<^^W{_0umheke$a{kc;!@0(@5n0OxxU+OdeJD0?dGrx}QS}vddeEolhzJFIY zS=74MCOdAAx*Vmkt13KJ<*{$)$0c{e4r%YWtC;=$X7*(5EaB~ryaFl()vi`ib5aGH zR|QSt`m)+x?DfCO=>ZD2f}_JE4|63)Cr8?_wpM(2m3nY4TTJN2r_GW=PSPS=T$)Zt zyHwoc*4tWdc|L3FjMTQczt(C08D4B&lp*!*OxnD4Umh>Na^7%9?}E?^H+y$ob2HX- tJ-X6+`GJ!abG%ia#HzTkOh5E>Y4(oj@2+LjXPGT;@-+rETju}22>@RNoE!iE literal 0 HcmV?d00001 diff --git a/doc/src/Eqs/fix_bond_react.tex b/doc/src/Eqs/fix_bond_react.tex new file mode 100644 index 0000000000..9400656038 --- /dev/null +++ b/doc/src/Eqs/fix_bond_react.tex @@ -0,0 +1,9 @@ +\documentstyle[12pt]{article} +\pagestyle{empty} +\begin{document} + +\begin{eqnarray*} + k = AT^{n}e^{\frac{-E_{a}}{k_{B}T}} +\end{eqnarray*} + +\end{document} diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt index fb8ed95afb..d101a20da5 100644 --- a/doc/src/fix_bond_react.txt +++ b/doc/src/fix_bond_react.txt @@ -266,7 +266,7 @@ either 'none' or 'charges.' Further details are provided in the discussion of the 'update_edges' keyword. The fourth optional section begins with the keyword 'Constraints' and lists additional criteria that must be satisfied in order for the reaction to occur. Currently, -there are two types of constraints available, as discussed below. +there are three types of constraints available, as discussed below. A sample map file is given below: @@ -320,6 +320,27 @@ the central atom). Angles must be specified in degrees. This constraint can be used to enforce a certain orientation between reacting molecules. +The constraint of type 'arrhenius' imposes an additional reaction +probability according to the temperature-dependent Arrhenius equation: + +:c,image(Eqs/fix_bond_react.jpg) + +The Arrhenius constraint has the following syntax: + +arrhenius {A} {n} {E_a} {seed} :pre + +where 'arrhenius' is the required keyword, {A} is the pre-exponential +factor, {n} is the exponent of the temperature dependence, {E_a} is +the activation energy ("units"_units.html of energy), and {seed} is a +random number seed. The temperature is defined as the instantaneous +temperature averaged over all atoms in the reaction site, and is +calculated in the same manner as for example +"compute_temp_chunk"_compute_temp_chunk.html. Currently, there are no +options for additional temperature averaging or velocity-biased +temperature calculations. A uniform random number between 0 and 1 is +generated using {seed}; if this number is less than the result of the +Arrhenius equation above, the reaction is permitted occur. + Once a reaction site has been successfully identified, data structures within LAMMPS that store bond topology are updated to reflect the post-reacted molecule template. All force fields with fixed bonds, diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index c34a7494d9..f52227ce26 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -71,7 +71,7 @@ static const char cite_fix_bond_react[] = enum{ACCEPT,REJECT,PROCEED,CONTINUE,GUESSFAIL,RESTORE}; // types of available reaction constraints -enum{DISTANCE,ANGLE}; +enum{DISTANCE,ANGLE,ARRHENIUS}; /* ---------------------------------------------------------------------- */ @@ -100,6 +100,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : extvector = 0; rxnID = 0; nconstraints = 0; + narrhenius = 0; status = PROCEED; nxspecial = NULL; @@ -322,6 +323,16 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : find_landlocked_atoms(i); } + // initialize Marsaglia RNG with processor-unique seed (Arrhenius prob) + + rrhandom = new class RanMars*[narrhenius]; + int tmp = 0; + for (int i = 0; i < nconstraints; i++) { + if (constraints[i][1] == ARRHENIUS) { + rrhandom[tmp++] = new RanMars(lmp,(int) constraints[i][6] + me); + } + } + for (int i = 0; i < nreacts; i++) { delete [] files[i]; } @@ -348,7 +359,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : } } - // initialize Marsaglia RNG with processor-unique seed + // initialize Marsaglia RNG with processor-unique seed ('prob' keyword) random = new class RanMars*[nreacts]; for (int i = 0; i < nreacts; i++) { @@ -1640,7 +1651,7 @@ int FixBondReact::check_constraints() tagint atom1,atom2,atom3; double delx,dely,delz,rsq; double delx1,dely1,delz1,delx2,dely2,delz2; - double rsq1,rsq2,r1,r2,c; + double rsq1,rsq2,r1,r2,c,t,prrhob; double **x = atom->x; @@ -1680,12 +1691,54 @@ int FixBondReact::check_constraints() if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; if (acos(c) < constraints[i][5] || acos(c) > constraints[i][6]) return 0; + } else if (constraints[i][1] == ARRHENIUS) { + t = get_temperature(); + prrhob = constraints[i][3]*pow(t,constraints[i][4])* + exp(-constraints[i][5]/(force->boltz*t)); + if (prrhob < rrhandom[(int) constraints[i][2]]->uniform()) return 0; } } } return 1; } +/* ---------------------------------------------------------------------- +compute local temperature: average over all atoms in reaction template +------------------------------------------------------------------------- */ + +double FixBondReact::get_temperature() +{ + int i,ilocal; + double adof = domain->dimension; + + double **v = atom->v; + double *mass = atom->mass; + double *rmass = atom->rmass; + int *type = atom->type; + + double t = 0.0; + + if (rmass) { + for (i = 0; i < onemol->natoms; i++) { + ilocal = atom->map(glove[i][1]); + t += (v[ilocal][0]*v[ilocal][0] + v[ilocal][1]*v[ilocal][1] + + v[ilocal][2]*v[ilocal][2]) * rmass[ilocal]; + } + } else { + for (i = 0; i < onemol->natoms; i++) { + ilocal = atom->map(glove[i][1]); + t += (v[ilocal][0]*v[ilocal][0] + v[ilocal][1]*v[ilocal][1] + + v[ilocal][2]*v[ilocal][2]) * mass[type[ilocal]]; + } + } + + // final temperature + double dof = adof*onemol->natoms; + double tfactor = force->mvv2e / (dof * force->boltz); + t *= tfactor; + return t; +} + /* ---------------------------------------------------------------------- Get xspecials for current molecule templates ------------------------------------------------------------------------- */ @@ -2947,6 +3000,14 @@ void FixBondReact::Constraints(char *line, int myrxn) constraints[nconstraints][4] = tmp[2]; constraints[nconstraints][5] = tmp[3]/180.0 * MY_PI; constraints[nconstraints][6] = tmp[4]/180.0 * MY_PI; + } else if (strcmp(constraint_type,"arrhenius") == 0) { + constraints[nconstraints][1] = ARRHENIUS; + constraints[nconstraints][2] = narrhenius++; + sscanf(line,"%*s %lg %lg %lg %lg",&tmp[0],&tmp[1],&tmp[2],&tmp[3]); + constraints[nconstraints][3] = tmp[0]; + constraints[nconstraints][4] = tmp[1]; + constraints[nconstraints][5] = tmp[2]; + constraints[nconstraints][6] = tmp[3]; } else error->one(FLERR,"Bond/react: Illegal constraint type in 'Constraints' section of map file"); nconstraints++; diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h index eda26f129d..f59e051ed1 100644 --- a/src/USER-MISC/fix_bond_react.h +++ b/src/USER-MISC/fix_bond_react.h @@ -65,6 +65,7 @@ class FixBondReact : public Fix { int *stabilize_steps_flag; int *update_edges_flag; int nconstraints; + int narrhenius; double **constraints; int status; int *groupbits; @@ -88,7 +89,8 @@ class FixBondReact : public Fix { Fix *fix2; // properties/atom used to indicate 1) relaxing atoms // 2) to which 'react' atom belongs Fix *fix3; // property/atom used for system-wide thermostat - class RanMars **random; + class RanMars **random; // random number for 'prob' keyword + class RanMars **rrhandom; // random number for Arrhenius constraint class NeighList *list; int *reacted_mol,*unreacted_mol; @@ -156,6 +158,7 @@ class FixBondReact : public Fix { void inner_crosscheck_loop(); void ring_check(); int check_constraints(); + double get_temperature(); void open(char *); void readline(char *); -- GitLab From dfbee325757688d1fe774b94720873f454327113 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 19 Oct 2019 23:35:52 -0500 Subject: [PATCH 431/487] Fixing issues with growing memory allocation with multiple init calls --- lib/gpu/lal_base_atomic.cpp | 13 +++++-------- lib/gpu/lal_base_charge.cpp | 13 +++++-------- lib/gpu/lal_base_dipole.cpp | 13 +++++-------- lib/gpu/lal_base_dpd.cpp | 13 +++++-------- lib/gpu/lal_base_ellipsoid.cpp | 32 +++++++++++++++++--------------- lib/gpu/lal_base_three.cpp | 20 ++++++++------------ 6 files changed, 45 insertions(+), 59 deletions(-) diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp index 4aadd3754c..eb4dae636f 100644 --- a/lib/gpu/lal_base_atomic.cpp +++ b/lib/gpu/lal_base_atomic.cpp @@ -25,12 +25,16 @@ BaseAtomicT::BaseAtomic() : _compiled(false), _max_bytes(0) { device=&global_device; ans=new Answer(); nbor=new Neighbor(); + pair_program=NULL; } template BaseAtomicT::~BaseAtomic() { delete ans; delete nbor; + if (pair_program) delete pair_program; + k_pair_fast.clear(); + k_pair.clear(); } template @@ -109,19 +113,11 @@ void BaseAtomicT::clear_atomic() { device->output_times(time_pair,*ans,*nbor,avg_split,_max_bytes+_max_an_bytes, _gpu_overhead,_driver_overhead,_threads_per_atom,screen); - if (_compiled) { - k_pair_fast.clear(); - k_pair.clear(); - delete pair_program; - _compiled=false; - } - time_pair.clear(); hd_balancer.clear(); nbor->clear(); ans->clear(); - device->clear(); } // --------------------------------------------------------------------------- @@ -276,6 +272,7 @@ void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str, return; std::string s_fast=std::string(kname)+"_fast"; + if (pair_program) delete pair_program; pair_program=new UCL_Program(dev); pair_program->load_string(pair_str,device->compile_string().c_str()); k_pair_fast.set_function(*pair_program,s_fast.c_str()); diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp index 760e759201..17f30a7047 100644 --- a/lib/gpu/lal_base_charge.cpp +++ b/lib/gpu/lal_base_charge.cpp @@ -25,12 +25,16 @@ BaseChargeT::BaseCharge() : _compiled(false), _max_bytes(0) { device=&global_device; ans=new Answer(); nbor=new Neighbor(); + pair_program=NULL; } template BaseChargeT::~BaseCharge() { delete ans; delete nbor; + if (pair_program) delete pair_program; + k_pair_fast.clear(); + k_pair.clear(); } template @@ -111,19 +115,11 @@ void BaseChargeT::clear_atomic() { device->output_times(time_pair,*ans,*nbor,avg_split,_max_bytes+_max_an_bytes, _gpu_overhead,_driver_overhead,_threads_per_atom,screen); - if (_compiled) { - k_pair_fast.clear(); - k_pair.clear(); - delete pair_program; - _compiled=false; - } - time_pair.clear(); hd_balancer.clear(); nbor->clear(); ans->clear(); - device->clear(); } // --------------------------------------------------------------------------- @@ -291,6 +287,7 @@ void BaseChargeT::compile_kernels(UCL_Device &dev, const void *pair_str, return; std::string s_fast=std::string(kname)+"_fast"; + if (pair_program) delete pair_program; pair_program=new UCL_Program(dev); pair_program->load_string(pair_str,device->compile_string().c_str()); k_pair_fast.set_function(*pair_program,s_fast.c_str()); diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp index 56dcaf8e12..a4b0bf3c37 100644 --- a/lib/gpu/lal_base_dipole.cpp +++ b/lib/gpu/lal_base_dipole.cpp @@ -25,12 +25,16 @@ BaseDipoleT::BaseDipole() : _compiled(false), _max_bytes(0) { device=&global_device; ans=new Answer(); nbor=new Neighbor(); + pair_program=NULL; } template BaseDipoleT::~BaseDipole() { delete ans; delete nbor; + if (pair_program) delete pair_program; + k_pair_fast.clear(); + k_pair.clear(); } template @@ -113,19 +117,11 @@ void BaseDipoleT::clear_atomic() { device->output_times(time_pair,*ans,*nbor,avg_split,_max_bytes+_max_an_bytes, _gpu_overhead,_driver_overhead,_threads_per_atom,screen); - if (_compiled) { - k_pair_fast.clear(); - k_pair.clear(); - delete pair_program; - _compiled=false; - } - time_pair.clear(); hd_balancer.clear(); nbor->clear(); ans->clear(); - device->clear(); } // --------------------------------------------------------------------------- @@ -299,6 +295,7 @@ void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str, return; std::string s_fast=std::string(kname)+"_fast"; + if (pair_program) delete pair_program; pair_program=new UCL_Program(dev); pair_program->load_string(pair_str,device->compile_string().c_str()); k_pair_fast.set_function(*pair_program,s_fast.c_str()); diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index 66c8cf09e9..bf4533ad1a 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -25,12 +25,16 @@ BaseDPDT::BaseDPD() : _compiled(false), _max_bytes(0) { device=&global_device; ans=new Answer(); nbor=new Neighbor(); + pair_program=NULL; } template BaseDPDT::~BaseDPD() { delete ans; delete nbor; + if (pair_program) delete pair_program; + k_pair_fast.clear(); + k_pair.clear(); } template @@ -112,19 +116,11 @@ void BaseDPDT::clear_atomic() { device->output_times(time_pair,*ans,*nbor,avg_split,_max_bytes+_max_an_bytes, _gpu_overhead,_driver_overhead,_threads_per_atom,screen); - if (_compiled) { - k_pair_fast.clear(); - k_pair.clear(); - delete pair_program; - _compiled=false; - } - time_pair.clear(); hd_balancer.clear(); nbor->clear(); ans->clear(); - device->clear(); } // --------------------------------------------------------------------------- @@ -297,6 +293,7 @@ void BaseDPDT::compile_kernels(UCL_Device &dev, const void *pair_str, return; std::string s_fast=std::string(kname)+"_fast"; + if (pair_program) delete pair_program; pair_program=new UCL_Program(dev); pair_program->load_string(pair_str,device->compile_string().c_str()); k_pair_fast.set_function(*pair_program,s_fast.c_str()); diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp index b8d0b7a666..dc32383264 100644 --- a/lib/gpu/lal_base_ellipsoid.cpp +++ b/lib/gpu/lal_base_ellipsoid.cpp @@ -33,12 +33,25 @@ BaseEllipsoidT::BaseEllipsoid() : _compiled(false), _max_bytes(0) { device=&global_device; ans=new Answer(); nbor=new Neighbor(); + nbor_program=NULL; + ellipsoid_program=NULL; + lj_program=NULL; } template BaseEllipsoidT::~BaseEllipsoid() { delete ans; delete nbor; + k_nbor_fast.clear(); + k_nbor.clear(); + k_ellipsoid.clear(); + k_ellipsoid_sphere.clear(); + k_sphere_ellipsoid.clear(); + k_lj_fast.clear(); + k_lj.clear(); + if (nbor_program) delete nbor_program; + if (ellipsoid_program) delete ellipsoid_program; + if (lj_program) delete lj_program; } template @@ -146,20 +159,6 @@ void BaseEllipsoidT::clear_base() { output_times(); host_olist.clear(); - if (_compiled) { - k_nbor_fast.clear(); - k_nbor.clear(); - k_ellipsoid.clear(); - k_ellipsoid_sphere.clear(); - k_sphere_ellipsoid.clear(); - k_lj_fast.clear(); - k_lj.clear(); - delete nbor_program; - delete ellipsoid_program; - delete lj_program; - _compiled=false; - } - time_nbor1.clear(); time_ellipsoid.clear(); time_nbor2.clear(); @@ -171,7 +170,6 @@ void BaseEllipsoidT::clear_base() { nbor->clear(); ans->clear(); - device->clear(); } template @@ -437,6 +435,7 @@ int** BaseEllipsoidT::compute(const int ago, const int inum_full, const int nall ans->copy_answers(eflag,vflag,eatom,vatom); device->add_ans_object(ans); hd_balancer.stop_timer(); + return nbor->host_jlist.begin()-host_start; } @@ -462,18 +461,21 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev, std::string flags=device->compile_string(); + if (nbor_program) delete nbor_program; nbor_program=new UCL_Program(dev); nbor_program->load_string(ellipsoid_nbor,flags.c_str()); k_nbor_fast.set_function(*nbor_program,"kernel_nbor_fast"); k_nbor.set_function(*nbor_program,"kernel_nbor"); neigh_tex.get_texture(*nbor_program,"pos_tex"); + if (ellipsoid_program) delete ellipsoid_program; ellipsoid_program=new UCL_Program(dev); ellipsoid_program->load_string(ellipsoid_string,flags.c_str()); k_ellipsoid.set_function(*ellipsoid_program,kname); pos_tex.get_texture(*ellipsoid_program,"pos_tex"); quat_tex.get_texture(*ellipsoid_program,"quat_tex"); + if (lj_program) delete lj_program; lj_program=new UCL_Program(dev); lj_program->load_string(lj_string,flags.c_str()); k_sphere_ellipsoid.set_function(*lj_program,s_sphere_ellipsoid.c_str()); diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index dc5678dd24..1715fc3074 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -27,6 +27,7 @@ BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) { #ifdef THREE_CONCURRENT ans2=new Answer(); #endif + pair_program=NULL; } template @@ -36,6 +37,12 @@ BaseThreeT::~BaseThree() { #ifdef THREE_CONCURRENT delete ans2; #endif + if (pair_program) delete pair_program; + k_three_center.clear(); + k_three_end.clear(); + k_three_end_vatom.clear(); + k_pair.clear(); + k_short_nbor.clear(); } template @@ -139,16 +146,6 @@ void BaseThreeT::clear_atomic() { device->output_times(time_pair,*ans,*nbor,avg_split,_max_bytes+_max_an_bytes, _gpu_overhead,_driver_overhead,_threads_per_atom,screen); - if (_compiled) { - k_three_center.clear(); - k_three_end.clear(); - k_three_end_vatom.clear(); - k_pair.clear(); - k_short_nbor.clear(); - delete pair_program; - _compiled=false; - } - time_pair.clear(); hd_balancer.clear(); @@ -161,7 +158,6 @@ void BaseThreeT::clear_atomic() { // ucl_device will clean up the command queue in its destructor // ucl_device->pop_command_queue(); #endif - device->clear(); } // --------------------------------------------------------------------------- @@ -378,7 +374,7 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, return; std::string vatom_name=std::string(three_end)+"_vatom"; - + if (pair_program) delete pair_program; pair_program=new UCL_Program(dev); pair_program->load_string(pair_str,device->compile_string().c_str()); k_three_center.set_function(*pair_program,three_center); -- GitLab From a69bd0405ad842fe24eca399a5350427c2f2df22 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 19 Oct 2019 23:09:10 -0600 Subject: [PATCH 432/487] add lowercase 'arrhenius' keyword to spellcheck --- doc/utils/sphinx-config/false_positives.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index f145227f7a..ff1f8241e2 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -108,6 +108,7 @@ Archlinux arcsin arg args +arrhenius Arun arXiv asin -- GitLab From 86f644979cacb45ab7a3a57d31375361592bc1f3 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 20 Oct 2019 00:18:28 -0500 Subject: [PATCH 433/487] Updated pppm --- lib/gpu/lal_pppm.cpp | 15 ++++++--------- 1 file changed, 6 insertions(+), 9 deletions(-) diff --git a/lib/gpu/lal_pppm.cpp b/lib/gpu/lal_pppm.cpp index 8b5012f312..84d6c16e14 100644 --- a/lib/gpu/lal_pppm.cpp +++ b/lib/gpu/lal_pppm.cpp @@ -35,12 +35,17 @@ PPPMT::PPPM() : _allocated(false), _compiled(false), _max_bytes(0) { device=&global_device; ans=new Answer(); + pppm_program=NULL; } template PPPMT::~PPPM() { clear(0.0); delete ans; + k_particle_map.clear(); + k_make_rho.clear(); + k_interp.clear(); + if (pppm_program) delete pppm_program; } template @@ -192,14 +197,6 @@ void PPPMT::clear(const double cpu_time) { *ans,_max_bytes+_max_an_bytes,cpu_time, _cpu_idle_time,screen); - if (_compiled) { - k_particle_map.clear(); - k_make_rho.clear(); - k_interp.clear(); - delete pppm_program; - _compiled=false; - } - time_in.clear(); time_out.clear(); time_map.clear(); @@ -207,7 +204,6 @@ void PPPMT::clear(const double cpu_time) { time_interp.clear(); ans->clear(); - device->clear(); } // --------------------------------------------------------------------------- @@ -380,6 +376,7 @@ void PPPMT::compile_kernels(UCL_Device &dev) { ucl_template_name()+"4"; #endif + if (pppm_program) delete pppm_program; pppm_program=new UCL_Program(dev); #ifdef USE_OPENCL -- GitLab From b70552573499d98d96307ac7e76b5684f766ca47 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Oct 2019 11:24:13 -0400 Subject: [PATCH 434/487] resolve unused parameter warnings in USER-ATC package --- lib/atc/ATC_Coupling.cpp | 2 +- lib/atc/ATC_Coupling.h | 2 +- lib/atc/ATC_CouplingMomentumEnergy.cpp | 2 +- lib/atc/ATC_Method.h | 8 +- lib/atc/ATC_Transfer.cpp | 2 +- lib/atc/ATC_TransferPartitionOfUnity.cpp | 2 +- lib/atc/AtomicRegulator.cpp | 2 +- lib/atc/AtomicRegulator.h | 35 ++--- lib/atc/BodyForce.h | 6 +- lib/atc/CbPotential.h | 8 +- lib/atc/ChargeRegulator.cpp | 10 +- lib/atc/ChargeRegulator.h | 6 +- lib/atc/CloneVector.h | 6 +- lib/atc/ConcentrationRegulator.cpp | 8 +- lib/atc/ConcentrationRegulator.h | 20 +-- lib/atc/DenseVector.h | 8 +- lib/atc/DiagonalMatrix.h | 13 +- lib/atc/ElasticTimeIntegrator.cpp | 6 +- lib/atc/ElectronChargeDensity.cpp | 2 +- lib/atc/ElectronChargeDensity.h | 22 +-- lib/atc/ElectronDragPower.cpp | 2 +- lib/atc/ElectronDragPower.h | 6 +- lib/atc/ElectronFlux.cpp | 2 +- lib/atc/ElectronFlux.h | 4 +- lib/atc/ElectronHeatCapacity.h | 4 +- lib/atc/ElectronHeatFlux.h | 4 +- lib/atc/ElectronPhononExchange.h | 4 +- lib/atc/ExtrinsicModel.cpp | 4 +- lib/atc/ExtrinsicModel.h | 10 +- lib/atc/ExtrinsicModelElectrostatic.cpp | 2 +- lib/atc/FE_Engine.cpp | 6 +- lib/atc/FE_Engine.h | 5 +- lib/atc/FE_Mesh.cpp | 7 +- lib/atc/FE_Mesh.h | 2 +- lib/atc/FieldEulerIntegrator.cpp | 10 +- lib/atc/FieldEulerIntegrator.h | 4 +- lib/atc/FieldManager.cpp | 2 +- lib/atc/FieldManager.h | 2 +- lib/atc/Function.cpp | 8 +- lib/atc/Function.h | 38 +++--- lib/atc/FundamentalAtomicQuantity.h | 38 +++--- lib/atc/KernelFunction.cpp | 18 +-- lib/atc/KernelFunction.h | 4 +- lib/atc/KinetoThermostat.cpp | 10 +- lib/atc/KinetoThermostat.h | 33 +++-- lib/atc/Kinetostat.cpp | 20 +-- lib/atc/Kinetostat.h | 10 +- lib/atc/LammpsInterface.cpp | 4 +- lib/atc/Material.cpp | 8 +- lib/atc/Matrix.h | 2 +- lib/atc/MeshReader.cpp | 2 +- lib/atc/MoleculeSet.cpp | 2 +- lib/atc/NonLinearSolver.h | 2 +- lib/atc/OutputManager.cpp | 2 +- lib/atc/PerAtomQuantity-inl.h | 12 +- lib/atc/PerAtomQuantity.h | 144 ++++++++++---------- lib/atc/PerAtomQuantityLibrary.cpp | 2 +- lib/atc/PerAtomQuantityLibrary.h | 14 +- lib/atc/PerPairQuantity.cpp | 2 - lib/atc/PhysicsModel.h | 2 +- lib/atc/PoissonSolver.cpp | 2 +- lib/atc/PolynomialSolver.cpp | 2 +- lib/atc/SchrodingerSolver.cpp | 10 +- lib/atc/SchrodingerSolver.h | 4 +- lib/atc/SparseMatrix-inl.h | 4 +- lib/atc/SparseVector-inl.h | 14 +- lib/atc/SpeciesTimeIntegrator.cpp | 6 +- lib/atc/Stress.cpp | 8 +- lib/atc/Stress.h | 6 +- lib/atc/ThermalTimeIntegrator.cpp | 4 +- lib/atc/Thermostat.cpp | 12 +- lib/atc/Thermostat.h | 8 +- lib/atc/TimeFilter.cpp | 4 +- lib/atc/TimeFilter.h | 99 ++++++++------ lib/atc/TimeIntegrator.h | 30 ++-- lib/atc/TransferLibrary.cpp | 8 +- lib/atc/TransferOperator.cpp | 2 +- lib/atc/TransferOperator.h | 60 ++++---- lib/atc/Utility.h | 4 +- lib/atc/Vector.h | 2 +- lib/atc/ViscousStress.cpp | 2 +- lib/atc/ViscousStress.h | 8 +- lib/atc/WeakEquation.h | 58 ++++---- lib/atc/WeakEquationChargeDiffusion.cpp | 2 +- lib/atc/WeakEquationDiffusion.cpp | 10 +- lib/atc/WeakEquationElectronContinuity.cpp | 6 +- lib/atc/WeakEquationElectronMomentum.cpp | 2 +- lib/atc/WeakEquationElectronMomentum.h | 8 +- lib/atc/WeakEquationElectronTemperature.cpp | 4 +- lib/atc/WeakEquationMassDiffusion.cpp | 10 +- lib/atc/WeakEquationMomentum.cpp | 6 +- lib/atc/WeakEquationPhononTemperature.cpp | 2 +- lib/atc/WeakEquationPoisson.cpp | 10 +- lib/atc/WeakEquationPoisson.h | 8 +- lib/atc/WeakEquationSchrodinger.cpp | 4 +- lib/message/cslib/src/cslib.cpp | 1 + src/USER-ATC/fix_atc.cpp | 24 ++-- 97 files changed, 550 insertions(+), 531 deletions(-) diff --git a/lib/atc/ATC_Coupling.cpp b/lib/atc/ATC_Coupling.cpp index b021584186..9468064f8d 100644 --- a/lib/atc/ATC_Coupling.cpp +++ b/lib/atc/ATC_Coupling.cpp @@ -1693,7 +1693,7 @@ namespace ATC { extrinsicModelManager_.construct_transfers(); } //-------------------------------------------------- - void ATC_Coupling::delete_mass_mat_time_filter(FieldName thisField) + void ATC_Coupling::delete_mass_mat_time_filter(FieldName /* thisField */) { } //-------------------------------------------------- diff --git a/lib/atc/ATC_Coupling.h b/lib/atc/ATC_Coupling.h index 002041b536..3816a82798 100644 --- a/lib/atc/ATC_Coupling.h +++ b/lib/atc/ATC_Coupling.h @@ -131,7 +131,7 @@ namespace ATC { virtual void initialize_mesh_data(void); // public for FieldIntegrator - bool source_atomic_quadrature(FieldName field) + bool source_atomic_quadrature(FieldName /* field */) { return (sourceIntegration_ == FULL_DOMAIN_ATOMIC_QUADRATURE_SOURCE); } ATC::IntegrationDomainType source_integration() { return sourceIntegration_; } diff --git a/lib/atc/ATC_CouplingMomentumEnergy.cpp b/lib/atc/ATC_CouplingMomentumEnergy.cpp index c4f7829c60..bf0edc71fb 100644 --- a/lib/atc/ATC_CouplingMomentumEnergy.cpp +++ b/lib/atc/ATC_CouplingMomentumEnergy.cpp @@ -319,7 +319,7 @@ namespace ATC { // modify // parses inputs and modifies state of the filter //-------------------------------------------------------- - bool ATC_CouplingMomentumEnergy::modify(int narg, char **arg) + bool ATC_CouplingMomentumEnergy::modify(int /* narg */, char ** /* arg */) { return false; } diff --git a/lib/atc/ATC_Method.h b/lib/atc/ATC_Method.h index aa8f238721..e356243e03 100644 --- a/lib/atc/ATC_Method.h +++ b/lib/atc/ATC_Method.h @@ -140,9 +140,9 @@ namespace ATC { /** compute scalar for output */ virtual double compute_scalar() {return 0.;} /** compute vector for output */ - virtual double compute_vector(int n) {return 0.;} + virtual double compute_vector(int /* n */) {return 0.;} /** compute vector for output */ - virtual double compute_array(int irow, int icol) {return 0.;}; + virtual double compute_array(int /* irow */, int /* icol */) {return 0.;}; int scalar_flag() const {return scalarFlag_;} int vector_flag() const {return vectorFlag_;} int size_vector() const {return sizeVector_;} @@ -398,8 +398,8 @@ namespace ATC { // /** determine weighting method for atomic integration */ // void compute_consistent_md_mass_matrix(const SPAR_MAT & shapeFunctionMatrix, // SPAR_MAT & mdMassMatrix); - virtual void compute_md_mass_matrix(FieldName thisField, - DIAG_MAT & massMat) {}; + virtual void compute_md_mass_matrix(FieldName /* thisField */, + DIAG_MAT & /* massMat */) {}; /** access to md mass matrices */ DIAG_MAN &mass_mat_md_inv(FieldName thisField) diff --git a/lib/atc/ATC_Transfer.cpp b/lib/atc/ATC_Transfer.cpp index 968dcbbea7..c876f46634 100644 --- a/lib/atc/ATC_Transfer.cpp +++ b/lib/atc/ATC_Transfer.cpp @@ -1658,7 +1658,7 @@ namespace ATC { } //-------------------------------------------------------------------- void ATC_Transfer::compute_vacancy_concentration(DENS_MAT & Cv, - const DENS_MAT & H, const DENS_MAT & rhoN) + const DENS_MAT & H, const DENS_MAT & /* rhoN */) { int * type = lammpsInterface_->atom_type(); DENS_MAT new_rho(nNodes_,1); diff --git a/lib/atc/ATC_TransferPartitionOfUnity.cpp b/lib/atc/ATC_TransferPartitionOfUnity.cpp index a847a8ee3b..5d83fd8fd7 100644 --- a/lib/atc/ATC_TransferPartitionOfUnity.cpp +++ b/lib/atc/ATC_TransferPartitionOfUnity.cpp @@ -54,7 +54,7 @@ namespace ATC { //------------------------------------------------------------------- void ATC_TransferPartitionOfUnity::compute_projection( - const DENS_MAT & atomData, DENS_MAT & nodeData) + const DENS_MAT & /* atomData */, DENS_MAT & /* nodeData */) { throw ATC_Error("unimplemented function"); } diff --git a/lib/atc/AtomicRegulator.cpp b/lib/atc/AtomicRegulator.cpp index 9d329852af..9c7e758816 100644 --- a/lib/atc/AtomicRegulator.cpp +++ b/lib/atc/AtomicRegulator.cpp @@ -158,7 +158,7 @@ namespace ATC { // parses and adjusts controller state based on // user input, in the style of LAMMPS user input //-------------------------------------------------------- - bool AtomicRegulator::modify(int narg, char **arg) + bool AtomicRegulator::modify(int /* narg */, char **arg) { bool foundMatch = false; diff --git a/lib/atc/AtomicRegulator.h b/lib/atc/AtomicRegulator.h index 454f54989d..8fb7de1006 100644 --- a/lib/atc/AtomicRegulator.h +++ b/lib/atc/AtomicRegulator.h @@ -90,7 +90,7 @@ namespace ATC { /** add output information */ virtual void output(OUTPUT_LIST & outputData) const; - virtual double compute_vector(int n) const {return 0;} + virtual double compute_vector(int /* n */) const {return 0;} /** final work at the end of a run */ virtual void finish(); @@ -123,14 +123,15 @@ namespace ATC { virtual void pack_fields(RESTART_LIST & data); /** thermo output */ - virtual int size_vector(int s) const {return 0;}; + virtual int size_vector(int /* s */) const {return 0;}; // coupling to FE state /** FE state variable regulator is applied to */ virtual RegulatorTargetType regulator_target() const {return regulatorTarget_;}; /** type of boundary coupling */ //TEMP_JAT field variable should be removed - virtual RegulatorCouplingType coupling_mode(const FieldName field=NUM_TOTAL_FIELDS) const {return couplingMode_;}; + virtual RegulatorCouplingType coupling_mode(const FieldName /* field */) const {return couplingMode_;}; + virtual RegulatorCouplingType coupling_mode() const {return couplingMode_;}; /** compute the thermal boundary flux, must be consistent with regulator */ virtual void compute_boundary_flux(FIELDS & fields); /** add contributions (if any) to the finite element right-hand side */ @@ -140,7 +141,7 @@ namespace ATC { /** returns a pointer to the DENS_MAN associated with the tag, creates a new data member if necessary */ DENS_MAN * regulator_data(const std::string tag, int nCols); /** can externally set regulator dynamic contributions */ - virtual void reset_lambda_contribution(const DENS_MAT & target, const FieldName field) {}; + virtual void reset_lambda_contribution(const DENS_MAT & /* target */, const FieldName /* field */) {}; virtual void reset_lambda_contribution(const DENS_MAT & target) { reset_lambda_contribution(target,NUM_TOTAL_FIELDS); } /** returns a const pointer to the DENS_MAN associated with the tag, or NULL */ const DENS_MAN * regulator_data(const std::string tag) const; @@ -291,29 +292,29 @@ namespace ATC { virtual void reset_nlocal(){}; /** set up atom to material identification */ - virtual void reset_atom_materials(const Array & elementToMaterialMap, - const MatrixDependencyManager * atomElement){}; + virtual void reset_atom_materials(const Array & /* elementToMaterialMap */, + const MatrixDependencyManager * /* atomElement */){}; /** applies regulator to atoms in the pre-predictor phase */ - virtual void apply_pre_predictor(double dt){}; + virtual void apply_pre_predictor(double /* dt */){}; /** applies regulator to atoms in the mid-predictor phase */ - virtual void apply_mid_predictor(double dt){}; + virtual void apply_mid_predictor(double /* dt */){}; /** applies regulator to atoms in the post-predictor phase */ - virtual void apply_post_predictor(double dt){}; + virtual void apply_post_predictor(double /* dt */){}; /** applies regulator to atoms in the pre-corrector phase */ - virtual void apply_pre_corrector(double dt){}; + virtual void apply_pre_corrector(double /* dt */){}; /** applies regulator to atoms in the post-corrector phase */ - virtual void apply_post_corrector(double dt){}; + virtual void apply_post_corrector(double /* dt */){}; /** applies regulator to atoms in the pre-corrector phase */ - virtual void apply_pre_force(double dt){}; + virtual void apply_pre_force(double /* dt */){}; /** applies regulator to atoms in the post-corrector phase */ - virtual void apply_post_force(double dt){}; + virtual void apply_post_force(double /* dt */){}; /** applies regulator in pre-force phase */ virtual void pre_force(){}; @@ -328,17 +329,17 @@ namespace ATC { virtual void compute_boundary_flux(FIELDS & fields); /** add contributions (if any) to the finite element right-hand side */ - virtual void add_to_rhs(FIELDS & rhs){}; + virtual void add_to_rhs(FIELDS & /* rhs */){}; /** get data for output */ - virtual void output(OUTPUT_LIST & outputData){}; - virtual double compute_vector(int n) const {return 0;} + virtual void output(OUTPUT_LIST & /* outputData */){}; + virtual double compute_vector(int /* n */) const {return 0;} /** final work at the end of a run */ virtual void finish(){}; /** pack fields for restart */ - virtual void pack_fields(RESTART_LIST & data){}; + virtual void pack_fields(RESTART_LIST & /* data */){}; protected: diff --git a/lib/atc/BodyForce.h b/lib/atc/BodyForce.h index eef5df03be..10d7cf66c1 100644 --- a/lib/atc/BodyForce.h +++ b/lib/atc/BodyForce.h @@ -18,8 +18,8 @@ namespace ATC { public: BodyForce() {}; virtual ~BodyForce() {}; - virtual bool body_force(const FIELD_MATS &fields, - DENS_MAT &flux) const { return false; }; + virtual bool body_force(const FIELD_MATS & /* fields */, + DENS_MAT & /* flux */) const { return false; }; }; /** @@ -49,7 +49,7 @@ namespace ATC { class BodyForceElectricField : public BodyForce { public: - BodyForceElectricField(std::fstream &matfile,std::map & parameters) + BodyForceElectricField(std::fstream & /* matfile */,std::map & /* parameters */) { throw ATC_Error("unimplemented due to issues with accessing electric field"); } virtual ~BodyForceElectricField() {}; virtual bool body_force(const FIELD_MATS &fields, diff --git a/lib/atc/CbPotential.h b/lib/atc/CbPotential.h index 44b9b7c1de..e218ae2254 100644 --- a/lib/atc/CbPotential.h +++ b/lib/atc/CbPotential.h @@ -40,7 +40,7 @@ namespace ATC //! @name Pairwise interaction term and derivatives. //@{ - virtual double phi (const double &r) const { return 0.0; } + virtual double phi (const double & /* r */) const { return 0.0; } virtual double phi_r (const double &r) const; virtual double phi_rr (const double &r) const; virtual double phi_rrr(const double &r) const; @@ -48,11 +48,11 @@ namespace ATC //! @name Embedding terms. Electron cloud density and embedding functions //@{ - virtual double rho (const double &r) const { return 0.0; } + virtual double rho (const double & /* r */) const { return 0.0; } virtual double rho_r (const double &r) const; virtual double rho_rr(const double &r) const; virtual double rho_rrr(const double &r) const; - virtual double F (const double &p) const { return 0.0; } + virtual double F (const double & /* p */) const { return 0.0; } virtual double F_p (const double &p) const; virtual double F_pp(const double &p) const; virtual double F_ppp(const double &p) const; @@ -60,7 +60,7 @@ namespace ATC //! @name Three-body terms and derivatives //@{ - virtual double phi3 (const double &q) const {return 0.0; } + virtual double phi3 (const double & /* q */) const {return 0.0; } virtual double phi3_q (const double &q) const; virtual double phi3_qq(const double &q) const; //@} diff --git a/lib/atc/ChargeRegulator.cpp b/lib/atc/ChargeRegulator.cpp index 2e899fcc8e..cbfda69480 100644 --- a/lib/atc/ChargeRegulator.cpp +++ b/lib/atc/ChargeRegulator.cpp @@ -53,7 +53,7 @@ namespace ATC { // parses and adjusts charge regulator state based on // user input, in the style of LAMMPS user input //-------------------------------------------------------- - bool ChargeRegulator::modify(int narg, char **arg) + bool ChargeRegulator::modify(int /* narg */, char ** /* arg */) { bool foundMatch = false; return foundMatch; @@ -241,7 +241,7 @@ namespace ATC { //-------------------------------------------------------- // output //-------------------------------------------------------- - void ChargeRegulatorMethod::output(OUTPUT_LIST & outputData) + void ChargeRegulatorMethod::output(OUTPUT_LIST & /* outputData */) { //vector localSum(sum_.size()); //lammpsInteface_->allsum(localSum.pointer,sum_.pointer,sum_.size()); @@ -383,7 +383,7 @@ namespace ATC { //-------------------------------------------------------- // change potential/charge pre-force calculation //-------------------------------------------------------- - void ChargeRegulatorMethodFeedback::apply_pre_force(double dt) + void ChargeRegulatorMethodFeedback::apply_pre_force(double /* dt */) { sum_ = 0; @@ -455,7 +455,7 @@ namespace ATC { //-------------------------------------------------------- // change potential/charge post-force calculation //-------------------------------------------------------- - void ChargeRegulatorMethodImageCharge::apply_post_force(double dt) + void ChargeRegulatorMethodImageCharge::apply_post_force(double /* dt */) { sum_ = 0; apply_local_forces(); @@ -644,7 +644,7 @@ namespace ATC { //-------------------------------------------------------- // add effective forces post LAMMPS force call //-------------------------------------------------------- - void ChargeRegulatorMethodEffectiveCharge::apply_post_force(double dt) + void ChargeRegulatorMethodEffectiveCharge::apply_post_force(double /* dt */) { apply_local_forces(); } diff --git a/lib/atc/ChargeRegulator.h b/lib/atc/ChargeRegulator.h index b51707b9cd..f250a955e8 100644 --- a/lib/atc/ChargeRegulator.h +++ b/lib/atc/ChargeRegulator.h @@ -65,7 +65,7 @@ namespace ATC { virtual void apply_pre_force(double dt); virtual void apply_post_force(double dt); virtual void output(OUTPUT_LIST & outputData) const; - virtual double compute_vector(int n) const {return 0;} // TODO + virtual double compute_vector(int /* n */) const {return 0;} // TODO void assign_poisson_solver(PoissonSolver * solver) { poissonSolver_ = solver;} PoissonSolver * poisson_solver(void) { return poissonSolver_;} @@ -97,8 +97,8 @@ namespace ATC { ~ChargeRegulatorMethod(){}; virtual void initialize(void); void set_greens_functions(); - virtual void apply_pre_force(double dt){}; - virtual void apply_post_force(double dt){}; + virtual void apply_pre_force(double /* dt */){}; + virtual void apply_post_force(double /* dt */){}; virtual void set_weights() {}; const DENS_VEC & total_influence() const { return sum_;} virtual void output(OUTPUT_LIST & outputData); diff --git a/lib/atc/CloneVector.h b/lib/atc/CloneVector.h index 0c3bef8c59..02db700f27 100644 --- a/lib/atc/CloneVector.h +++ b/lib/atc/CloneVector.h @@ -72,7 +72,7 @@ CloneVector::CloneVector(const Matrix &c, int dim, INDEX idx) // Construct from a DiagonalMatrix //----------------------------------------------------------------------------- template -CloneVector::CloneVector(const DiagonalMatrix &c, INDEX idx) +CloneVector::CloneVector(const DiagonalMatrix &c, INDEX /* idx */) : Vector(), _baseV(NULL), _baseM(const_cast*>(&c)) , _clone_type(CLONE_DIAG), _idx(0) {} @@ -80,7 +80,7 @@ CloneVector::CloneVector(const DiagonalMatrix &c, INDEX idx) // value (const) indexing operator //----------------------------------------------------------------------------- template -T CloneVector::operator()(INDEX i, INDEX j) const + T CloneVector::operator()(INDEX i, INDEX /* j */) const { return (*this)[i]; } @@ -88,7 +88,7 @@ T CloneVector::operator()(INDEX i, INDEX j) const // reference index operator //----------------------------------------------------------------------------- template -T& CloneVector::operator()(INDEX i, INDEX j) +T& CloneVector::operator()(INDEX i, INDEX /* j */) { return (*this)[i]; } diff --git a/lib/atc/ConcentrationRegulator.cpp b/lib/atc/ConcentrationRegulator.cpp index c734a5d98d..8055433f5d 100644 --- a/lib/atc/ConcentrationRegulator.cpp +++ b/lib/atc/ConcentrationRegulator.cpp @@ -47,7 +47,7 @@ const double kMinScale_ = 10000.; // parses and adjusts charge regulator state based on // user input, in the style of LAMMPS user input //-------------------------------------------------------- - bool ConcentrationRegulator::modify(int narg, char **arg) + bool ConcentrationRegulator::modify(int /* narg */, char ** /* arg */) { bool foundMatch = false; return foundMatch; @@ -166,7 +166,7 @@ const double kMinScale_ = 10000.; //-------------------------------------------------------- // size vector //-------------------------------------------------------- - int ConcentrationRegulator::size_vector(int i) const + int ConcentrationRegulator::size_vector(int /* i */) const { int n = (regulators_.size())*5; if (n==0) n = 20; @@ -319,7 +319,7 @@ const double kMinScale_ = 10000.; //-------------------------------------------------------- // accept //-------------------------------------------------------- - bool ConcentrationRegulatorMethodTransition::accept(double energy, double T) const + bool ConcentrationRegulatorMethodTransition::accept(double energy, double /* T */) const { #ifdef ATC_VERBOSE2 if (energy < maxEnergy_) lammpsInterface_->print_msg(" energy "+to_string(energy)+" "+to_string(rngCounter_)); @@ -423,7 +423,7 @@ const double kMinScale_ = 10000.; int * tag = lammpsInterface_->atom_tag(); for (itr = list.begin(); itr != list.end(); itr++) { int atag = tag[itr->second]; - double d = abs(atag-r); + double d = fabs(atag-r); if (d < min) { min = d; idx = i; diff --git a/lib/atc/ConcentrationRegulator.h b/lib/atc/ConcentrationRegulator.h index 3645880cc5..952cf88339 100644 --- a/lib/atc/ConcentrationRegulator.h +++ b/lib/atc/ConcentrationRegulator.h @@ -60,19 +60,19 @@ namespace ATC { //WIP_JAT need a nicer way to consistently handle sets of regulators, not sure how yet // application steps /** apply the regulator in the pre-predictor phase */ - virtual void apply_pre_predictor(double dt, int timeStep){}; + virtual void apply_pre_predictor(double /* dt */, int /* timeStep */){}; /** apply the regulator in the mid-predictor phase */ - virtual void apply_mid_predictor(double dt, int timeStep){}; + virtual void apply_mid_predictor(double /* dt */, int /* timeStep */){}; /** apply the regulator in the post-predictor phase */ - virtual void apply_post_predictor(double dt, int timeStep){}; + virtual void apply_post_predictor(double /* dt */, int /* timeStep */){}; /** apply the regulator in the pre-correction phase */ - virtual void apply_pre_corrector(double dt, int timeStep){}; + virtual void apply_pre_corrector(double /* dt */, int /* timeStep */){}; /** apply the regulator in the post-correction phase */ - virtual void apply_post_corrector(double dt, int timeStep){}; + virtual void apply_post_corrector(double /* dt */, int /* timeStep */){}; /** compute the thermal boundary flux, must be consistent with regulator */ - virtual void compute_boundary_flux(FIELDS & fields){}; + virtual void compute_boundary_flux(FIELDS & /* fields */){}; /** add contributions (if any) to the finite element right-hand side */ - virtual void add_to_rhs(FIELDS & rhs){}; + virtual void add_to_rhs(FIELDS & /* rhs */){}; /** prior to exchanges */ virtual void pre_force(); @@ -113,8 +113,8 @@ namespace ATC { virtual void pre_exchange() {}; virtual void finish() {}; virtual void set_weights() {}; - virtual double compute_vector(int n) const { return 0;} - virtual void output(OUTPUT_LIST & outputData){}; + virtual double compute_vector(int /* n */) const { return 0;} + virtual void output(OUTPUT_LIST & /* outputData */){}; private: ConcentrationRegulatorMethod(); // DO NOT define this }; @@ -144,7 +144,7 @@ namespace ATC { virtual double compute_vector(int n) const; protected: /** set transition state: epsilon and charge */ - int mask(int type, int groupbit) {return 0;} + int mask(int /* type */, int /* groupbit */) {return 0;} int count(void) const; int excess(void) const; double energy(int id) const; diff --git a/lib/atc/DenseVector.h b/lib/atc/DenseVector.h index 70e223d988..38ed68f937 100644 --- a/lib/atc/DenseVector.h +++ b/lib/atc/DenseVector.h @@ -31,8 +31,10 @@ public: // overloaded inline virtual functions T operator[](INDEX i) const { VICK(i) return _data[i]; } T& operator[](INDEX i) { VICK(i) return _data[i]; } - T operator()(INDEX i, INDEX j=0) const { VICK(i) return _data[i]; } - T& operator()(INDEX i, INDEX j=0) { VICK(i) return _data[i]; } + T operator()(INDEX i, INDEX /* j */) const { VICK(i) return _data[i]; } + T& operator()(INDEX i, INDEX /* j */) { VICK(i) return _data[i]; } + T operator()(INDEX i) const { VICK(i) return _data[i]; } + T& operator()(INDEX i) { VICK(i) return _data[i]; } void set_all_elements_to(const T &v) { int sz = this->size(); for (INDEX i = 0; i < sz; i++) _data[i] = v; @@ -62,7 +64,7 @@ private: // resizes the matrix and optionally copies over what still fits, ignores cols //----------------------------------------------------------------------------- template -void DenseVector::resize(INDEX rows, INDEX cols, bool copy) + void DenseVector::resize(INDEX rows, INDEX /* cols */, bool copy) { if (_size==rows) return; // if is correct size, done if (!copy) diff --git a/lib/atc/DiagonalMatrix.h b/lib/atc/DiagonalMatrix.h index 516fb47878..986593056c 100644 --- a/lib/atc/DiagonalMatrix.h +++ b/lib/atc/DiagonalMatrix.h @@ -49,7 +49,8 @@ class DiagonalMatrix : public Matrix void write_restart(FILE *f) const; // Dump matrix contents to screen (not defined for all datatypes) - std::string to_string(int p=myPrecision) const { return _data->to_string(); } + std::string to_string(int /* p */) const { return _data->to_string(); } + std::string to_string() const { return _data->to_string(); } using Matrix::matlab; void matlab(std::ostream &o, const std::string &s="D") const; @@ -78,8 +79,8 @@ class DiagonalMatrix : public Matrix protected: void _set_equal(const Matrix &r); - DiagonalMatrix& operator=(const Vector &c) {} - DiagonalMatrix& operator=(const Matrix &c) {} + DiagonalMatrix& operator=(const Vector /* &c */) {} + DiagonalMatrix& operator=(const Matrix /* &c */) {} private: void _delete(); @@ -246,7 +247,7 @@ void DiagonalMatrix::_delete() // resizes the matrix, ignores nCols, optionally zeros //----------------------------------------------------------------------------- template -void DiagonalMatrix::reset(INDEX rows, INDEX cols, bool zero) +void DiagonalMatrix::reset(INDEX rows, INDEX /* cols */, bool zero) { _delete(); _data = new DenseVector(rows, zero); @@ -255,7 +256,7 @@ void DiagonalMatrix::reset(INDEX rows, INDEX cols, bool zero) // resizes the matrix, ignores nCols, optionally copies what fits //----------------------------------------------------------------------------- template -void DiagonalMatrix::resize(INDEX rows, INDEX cols, bool copy) +void DiagonalMatrix::resize(INDEX rows, INDEX /* cols */, bool copy) { _data->resize(rows, copy); } @@ -327,7 +328,7 @@ void DiagonalMatrix::shallowreset(const DenseMatrix &c) // reference indexing operator - must throw an error if i!=j //----------------------------------------------------------------------------- template -T& DiagonalMatrix::operator()(INDEX i, INDEX j) +T& DiagonalMatrix::operator()(INDEX i, INDEX /* j */) { GCK(*this,*this,i!=j,"DiagonalMatrix: tried to index off diagonal"); return (*this)[i]; diff --git a/lib/atc/ElasticTimeIntegrator.cpp b/lib/atc/ElasticTimeIntegrator.cpp index c2a592d46c..9793f6a58e 100644 --- a/lib/atc/ElasticTimeIntegrator.cpp +++ b/lib/atc/ElasticTimeIntegrator.cpp @@ -27,7 +27,7 @@ namespace ATC { // modify // parses inputs and modifies state of the integrator //-------------------------------------------------------- - bool MomentumTimeIntegrator::modify(int narg, char **arg) + bool MomentumTimeIntegrator::modify(int /* narg */, char **arg) { bool foundMatch = false; int argIndex = 0; @@ -611,7 +611,7 @@ namespace ATC { // compute_velocity_delta //-------------------------------------------------------- void ElasticTimeIntegratorFractionalStep::compute_velocity_delta(const DENS_MAT & atomicMomentumDelta, - double dt) + double /* dt */) { DENS_MAT & myAtomicVelocityDelta(atomicVelocityDelta_.set_quantity()); myAtomicVelocityDelta = nodalAtomicMomentumOld_ + atomicMomentumDelta; @@ -832,7 +832,7 @@ namespace ATC { // compute_velocity_delta //-------------------------------------------------------- void FluidsTimeIntegratorGear::compute_velocity_delta(const DENS_MAT & atomicMomentumDelta, - double dt) + double /* dt */) { DENS_MAT & myAtomicVelocityDelta(atomicVelocityDelta_.set_quantity()); myAtomicVelocityDelta = nodalAtomicMomentumOld_ + atomicMomentumDelta; diff --git a/lib/atc/ElectronChargeDensity.cpp b/lib/atc/ElectronChargeDensity.cpp index 69127a9335..14c764e46e 100644 --- a/lib/atc/ElectronChargeDensity.cpp +++ b/lib/atc/ElectronChargeDensity.cpp @@ -14,7 +14,7 @@ using std::vector; namespace ATC { ElectronChargeDensityInterpolation::ElectronChargeDensityInterpolation( - fstream &fileId, map & parameters) + fstream &fileId, map & /* parameters */) : ElectronChargeDensity(), n_() { if (!fileId.is_open()) throw ATC_Error("cannot open material file"); diff --git a/lib/atc/ElectronChargeDensity.h b/lib/atc/ElectronChargeDensity.h index a5288c0b19..ac6052a9ef 100644 --- a/lib/atc/ElectronChargeDensity.h +++ b/lib/atc/ElectronChargeDensity.h @@ -21,17 +21,17 @@ namespace ATC { public: ElectronChargeDensity() {}; virtual ~ElectronChargeDensity() {}; - virtual bool electron_charge_density(const FIELD_MATS &fields, - DENS_MAT &flux) const { return false; }; + virtual bool electron_charge_density(const FIELD_MATS & /* fields */, + DENS_MAT & /* flux */) const { return false; }; - virtual void D_electron_charge_density(const FieldName fieldName, - const FIELD_MATS &fields, - DENS_MAT &flux) const + virtual void D_electron_charge_density(const FieldName /* fieldName */, + const FIELD_MATS & /* fields */, + DENS_MAT & /* flux */) const { throw ATC_Error("Charge density D_electron_charge_density unimplemented function");} - virtual void band_edge_potential(const FIELD_MATS &fields, - DENS_MAT &density) const + virtual void band_edge_potential(const FIELD_MATS & /* fields */, + DENS_MAT & /* density */) const { throw ATC_Error("Charge density band_edge_potential unimplemented function");} }; //----------------------------------------------------------------------- @@ -58,7 +58,7 @@ namespace ATC { flux *= -1.; return true; }; - virtual void D_electron_charge_density(const FieldName field, + virtual void D_electron_charge_density(const FieldName /* field */, const FIELD_MATS &fields, DENS_MAT &coef) const { @@ -94,7 +94,7 @@ namespace ATC { flux *= -C_; return true; }; - virtual void D_electron_charge_density(const FieldName field, + virtual void D_electron_charge_density(const FieldName /* field */, const FIELD_MATS &fields, DENS_MAT &coef) const { @@ -150,7 +150,7 @@ namespace ATC { density *= -1.; return true; }; - virtual void D_electron_charge_density(const FieldName field, + virtual void D_electron_charge_density(const FieldName /* field */, const FIELD_MATS &fields, DENS_MAT &coef) const { @@ -235,7 +235,7 @@ namespace ATC { } return true; }; - virtual void D_electron_charge_density(const FieldName fieldName, + virtual void D_electron_charge_density(const FieldName /* fieldName */, const FIELD_MATS &fields, DENS_MAT &coef) const { diff --git a/lib/atc/ElectronDragPower.cpp b/lib/atc/ElectronDragPower.cpp index aff6be6106..7fe31f0120 100644 --- a/lib/atc/ElectronDragPower.cpp +++ b/lib/atc/ElectronDragPower.cpp @@ -39,7 +39,7 @@ ElectronDragPowerLinear::ElectronDragPowerLinear(fstream &fileId, } bool ElectronDragPowerLinear::electron_drag_power(const FIELD_MATS &fields, - const GRAD_FIELD_MATS &gradFields, + const GRAD_FIELD_MATS & /* gradFields */, DENS_MAT & flux) { diff --git a/lib/atc/ElectronDragPower.h b/lib/atc/ElectronDragPower.h index 92103fe3e8..12c1472e37 100644 --- a/lib/atc/ElectronDragPower.h +++ b/lib/atc/ElectronDragPower.h @@ -21,9 +21,9 @@ namespace ATC { ElectronDragPower() {}; virtual ~ElectronDragPower() {}; /** computes drag power */ - virtual bool electron_drag_power(const FIELD_MATS &fields, - const GRAD_FIELD_MATS &gradFields, - DENS_MAT & flux) + virtual bool electron_drag_power(const FIELD_MATS & /* fields */, + const GRAD_FIELD_MATS & /* gradFields */, + DENS_MAT & /* flux */) { return false; }; diff --git a/lib/atc/ElectronFlux.cpp b/lib/atc/ElectronFlux.cpp index 8ae8503a31..4894a32dae 100644 --- a/lib/atc/ElectronFlux.cpp +++ b/lib/atc/ElectronFlux.cpp @@ -79,7 +79,7 @@ ElectronFluxThermopower::ElectronFluxThermopower( } ElectronFluxConvection::ElectronFluxConvection( - fstream &fileId, map & parameters) + fstream &fileId, map & /* parameters */) : ElectronFlux() { if (!fileId.is_open()) throw ATC_Error("cannot open material file"); diff --git a/lib/atc/ElectronFlux.h b/lib/atc/ElectronFlux.h index 013f9aac42..b9cfd2305c 100644 --- a/lib/atc/ElectronFlux.h +++ b/lib/atc/ElectronFlux.h @@ -19,7 +19,7 @@ namespace ATC { virtual ~ElectronFlux() {}; /** computes flux */ virtual void electron_flux(const FIELD_MATS &fields, - const GRAD_FIELD_MATS &gradFields, + const GRAD_FIELD_MATS & /* gradFields */, DENS_MAT_VEC &flux) { @@ -211,7 +211,7 @@ namespace ATC { ElectronFluxConvection(std::fstream &matfile,std::map & parameters); virtual ~ElectronFluxConvection() {}; virtual void electron_flux(const FIELD_MATS &fields, - const GRAD_FIELD_MATS &gradFields, + const GRAD_FIELD_MATS & /* gradFields */, DENS_MAT_VEC &flux) { // flux = n v diff --git a/lib/atc/ElectronHeatCapacity.h b/lib/atc/ElectronHeatCapacity.h index aefc3d681c..f27d8193a0 100644 --- a/lib/atc/ElectronHeatCapacity.h +++ b/lib/atc/ElectronHeatCapacity.h @@ -51,7 +51,7 @@ namespace ATC { capacity = electronHeatCapacity_; }; virtual void D_electron_heat_capacity(const FIELD_MATS &fields, - const GRAD_FIELD_MATS &gradFields, + const GRAD_FIELD_MATS & /* gradFields */, DENS_MAT_VEC & Dcapacity) { FIELD_MATS::const_iterator etField = fields.find(ELECTRON_TEMPERATURE); @@ -91,7 +91,7 @@ namespace ATC { const DENS_MAT & T = etField->second; capacity = electronHeatCapacity_*T; }; - virtual void D_electron_heat_capacity(const FIELD_MATS &fields, + virtual void D_electron_heat_capacity(const FIELD_MATS & /* fields */, const GRAD_FIELD_MATS &gradFields, DENS_MAT_VEC &Dcapacity) { diff --git a/lib/atc/ElectronHeatFlux.h b/lib/atc/ElectronHeatFlux.h index 12a68fed70..41c89d6c6d 100644 --- a/lib/atc/ElectronHeatFlux.h +++ b/lib/atc/ElectronHeatFlux.h @@ -21,7 +21,7 @@ namespace ATC { virtual ~ElectronHeatFlux() {}; /** computes heat flux */ virtual void electron_heat_flux(const FIELD_MATS &fields, - const GRAD_FIELD_MATS &gradFields, + const GRAD_FIELD_MATS & /* gradFields */, DENS_MAT_VEC &flux) { @@ -70,7 +70,7 @@ namespace ATC { ElectronHeatFluxLinear(std::fstream &matfile,std::map & parameters, /*const*/ ElectronHeatCapacity * electronHeatCapacity = NULL); virtual ~ElectronHeatFluxLinear() {}; - virtual void electron_heat_flux(const FIELD_MATS &fields, + virtual void electron_heat_flux(const FIELD_MATS & /* fields */, const GRAD_FIELD_MATS &gradFields, DENS_MAT_VEC &flux) { diff --git a/lib/atc/ElectronPhononExchange.h b/lib/atc/ElectronPhononExchange.h index 59cc61b4d2..3037451513 100644 --- a/lib/atc/ElectronPhononExchange.h +++ b/lib/atc/ElectronPhononExchange.h @@ -21,8 +21,8 @@ namespace ATC { ElectronPhononExchange() {}; virtual ~ElectronPhononExchange() {}; /** computes heat capacity */ - virtual bool electron_phonon_exchange(const FIELD_MATS &fields, - DENS_MAT &flux) { return false; } + virtual bool electron_phonon_exchange(const FIELD_MATS & /* fields */, + DENS_MAT & /* flux */) { return false; } }; //------------------------------------------------------------------- diff --git a/lib/atc/ExtrinsicModel.cpp b/lib/atc/ExtrinsicModel.cpp index cdf556f4c1..b20b2a26d1 100644 --- a/lib/atc/ExtrinsicModel.cpp +++ b/lib/atc/ExtrinsicModel.cpp @@ -114,7 +114,7 @@ namespace ATC { ATC::LammpsInterface::instance()->print_msg_once(ss.str()); myModel = new ExtrinsicModelElectrostatic (this,modelType,matFileName); - } + } else myModel = NULL; extrinsicModels_.push_back(myModel); // add new fields to fields data @@ -339,7 +339,7 @@ namespace ATC { //-------------------------------------------------------- ExtrinsicModel::ExtrinsicModel(ExtrinsicModelManager * modelManager, ExtrinsicModelType modelType, - string matFileName) : + string /* matFileName */) : atc_(modelManager->atc()), modelManager_(modelManager), modelType_(modelType), diff --git a/lib/atc/ExtrinsicModel.h b/lib/atc/ExtrinsicModel.h index 99acf59ef2..66282fb505 100644 --- a/lib/atc/ExtrinsicModel.h +++ b/lib/atc/ExtrinsicModel.h @@ -221,7 +221,7 @@ namespace ATC { virtual ~ExtrinsicModel(); /** parser/modifier */ - virtual bool modify(int narg, char **arg) {return false;}; + virtual bool modify(int /* narg */, char ** /* arg */) {return false;}; /** construct transfers needed by the model */ virtual void construct_transfers(){}; @@ -230,11 +230,11 @@ namespace ATC { virtual void initialize(); /** set up LAMMPS display variables */ - virtual int size_vector(int externalSize) {return 0;}; + virtual int size_vector(int /* externalSize */) {return 0;}; /** get LAMMPS display variables */ virtual double compute_scalar(void) { return 0.0; } - virtual bool compute_vector(int n, double & value) {return false;}; + virtual bool compute_vector(int /* n */, double & /* value */) {return false;}; /** post integration run */ // is this called at end of run or simulation @@ -259,10 +259,10 @@ namespace ATC { virtual void post_final_integrate(){}; /** Set sources to AtC equation */ - virtual void set_sources(FIELDS & fields, FIELDS & sources){}; + virtual void set_sources(FIELDS & /* fields */, FIELDS & /* sources */){}; /** Add model-specific output data */ - virtual void output(OUTPUT_LIST & outputData){}; + virtual void output(OUTPUT_LIST & /* outputData */){}; /** get the fields and their sizes */ void num_fields(std::map & fieldSizes); diff --git a/lib/atc/ExtrinsicModelElectrostatic.cpp b/lib/atc/ExtrinsicModelElectrostatic.cpp index 03766920e3..b10e77a306 100644 --- a/lib/atc/ExtrinsicModelElectrostatic.cpp +++ b/lib/atc/ExtrinsicModelElectrostatic.cpp @@ -827,7 +827,7 @@ namespace ATC { // apply_charged_surfaces //-------------------------------------------------------- void ExtrinsicModelElectrostatic::apply_charged_surfaces - (MATRIX & potential) + (MATRIX & /* potential */) { //double qE2f = LammpsInterface::instance()->qe2f(); double qV2e = LammpsInterface::instance()->qv2e(); diff --git a/lib/atc/FE_Engine.cpp b/lib/atc/FE_Engine.cpp index efcde66d78..bef135a5f2 100644 --- a/lib/atc/FE_Engine.cpp +++ b/lib/atc/FE_Engine.cpp @@ -721,7 +721,7 @@ namespace ATC{ const SPAR_MAT &N, const SPAR_MAT_VEC &dN, SPAR_MAT &tangent, - const DenseMatrix *elementMask ) const + const DenseMatrix * /* elementMask */ ) const { int nn = nNodesUnique_; FieldName rowField = row_col.first; @@ -1298,7 +1298,7 @@ namespace ATC{ const PhysicsModel * physicsModel, const Array & elementMaterials, FIELDS &rhs, - bool freeOnly, + bool /* freeOnly */, const DenseMatrix *elementMask) const { vector usedFields; @@ -2503,7 +2503,7 @@ namespace ATC{ // previously computed nodal sources //----------------------------------------------------------------- void FE_Engine::add_sources(const Array &fieldMask, - const double time, + const double /* time */, const FIELDS &sources, FIELDS &nodalSources) const { diff --git a/lib/atc/FE_Engine.h b/lib/atc/FE_Engine.h index bc3fb0e4a5..18dae0e6b4 100644 --- a/lib/atc/FE_Engine.h +++ b/lib/atc/FE_Engine.h @@ -345,7 +345,7 @@ namespace ATC { /** integrate a nodal field over an face set */ - DENS_VEC integrate(const DENS_MAT &field, const FSET & fset) const + DENS_VEC integrate(const DENS_MAT & /* field */, const FSET & /* fset */) const { throw ATC_Error(FILELINE,"unimplemented function"); } /*@}*/ @@ -496,7 +496,8 @@ namespace ATC { /** set kernel */ void set_kernel(KernelFunction* ptr); - KernelFunction *kernel(int i=0) { return kernelFunction_; } + KernelFunction *kernel(int /* i */) { return kernelFunction_; } + KernelFunction *kernel() { return kernelFunction_; } private: //---------------------------------------------------------------- diff --git a/lib/atc/FE_Mesh.cpp b/lib/atc/FE_Mesh.cpp index b090bf2881..0ff4b0b3b5 100644 --- a/lib/atc/FE_Mesh.cpp +++ b/lib/atc/FE_Mesh.cpp @@ -797,7 +797,7 @@ namespace ATC { { int node = element_connectivity_unique(ielem, inode); nodeSet.insert(node); - inode++; + inode++; // XXX: is this correct? } } } @@ -832,7 +832,7 @@ namespace ATC { { int node = element_connectivity_unique(ielem, inode); nodeSet.erase(node); - inode++; + inode++; // XXX: is this correct? } } } @@ -1788,7 +1788,7 @@ namespace ATC { // ------------------------------------------------------------- // setup_periodicity // ------------------------------------------------------------- - void FE_3DMesh::setup_periodicity(double tol) + void FE_3DMesh::setup_periodicity(double /* tol */) { // unique <-> global id maps globalToUniqueMap_.reset(nNodes_); @@ -2119,7 +2119,6 @@ namespace ATC { // divide between all processors, we get the next-highest // power of 2. vector > procEltLists = tree_->getElemIDs(depth); - int numEltLists = procEltLists.size(); // Make sure the KD tree is behaving as expected. assert(numEltLists >= nProcs); diff --git a/lib/atc/FE_Mesh.h b/lib/atc/FE_Mesh.h index be40d7cb28..0b2df7b656 100644 --- a/lib/atc/FE_Mesh.h +++ b/lib/atc/FE_Mesh.h @@ -691,7 +691,7 @@ namespace ATC { void departition_mesh(void); - virtual void element_size(const int ielem, + virtual void element_size(const int /* ielem */, double &hx, double &hy, double &hz) { hx = L_[0]/n_[0]; hy = L_[1]/n_[1]; hz = L_[2]/n_[2]; } diff --git a/lib/atc/FieldEulerIntegrator.cpp b/lib/atc/FieldEulerIntegrator.cpp index eeea0cd4eb..0abc71cbab 100644 --- a/lib/atc/FieldEulerIntegrator.cpp +++ b/lib/atc/FieldEulerIntegrator.cpp @@ -46,7 +46,7 @@ FieldExplicitEulerIntegrator::FieldExplicitEulerIntegrator( // -------------------------------------------------------------------- // update // -------------------------------------------------------------------- -void FieldExplicitEulerIntegrator::update(const double dt, double time, + void FieldExplicitEulerIntegrator::update(const double dt, double /* time */, FIELDS & fields, FIELDS & rhs) { // write and add update mass matrix to handled time variation @@ -81,7 +81,7 @@ FieldImplicitEulerIntegrator::FieldImplicitEulerIntegrator( // update // -------------------------------------------------------------------- void FieldImplicitEulerIntegrator::update(const double dt, double time, - FIELDS & fields, FIELDS & rhs) + FIELDS & fields, FIELDS & /* rhs */) { // solver handles bcs FieldImplicitSolveOperator solver(atc_, fields, fieldName_, rhsMask_, physicsModel_, @@ -127,8 +127,8 @@ FieldImplicitDirectEulerIntegrator::~FieldImplicitDirectEulerIntegrator() // -------------------------------------------------------------------- // initialize // -------------------------------------------------------------------- -void FieldImplicitDirectEulerIntegrator::initialize(const double dt, double time, - FIELDS & fields) + void FieldImplicitDirectEulerIntegrator::initialize(const double dt, double /* time */, + FIELDS & /* fields */) { std::pair p(fieldName_,fieldName_); Array2D rmask = atc_->rhs_mask(); @@ -140,7 +140,7 @@ void FieldImplicitDirectEulerIntegrator::initialize(const double dt, double time // -------------------------------------------------------------------- // update // -------------------------------------------------------------------- -void FieldImplicitDirectEulerIntegrator::update(const double dt, double time, + void FieldImplicitDirectEulerIntegrator::update(const double /* dt */, double /* time */, FIELDS & fields, FIELDS & rhs) { atc_->compute_rhs_vector(rhsMask_, fields, rhs, diff --git a/lib/atc/FieldEulerIntegrator.h b/lib/atc/FieldEulerIntegrator.h index f349ada5d4..c7b79f85d9 100644 --- a/lib/atc/FieldEulerIntegrator.h +++ b/lib/atc/FieldEulerIntegrator.h @@ -41,8 +41,8 @@ class FieldEulerIntegrator { virtual ~FieldEulerIntegrator() {}; /** initialize */ - virtual void initialize(const double dt, const double time, - FIELDS & fields) {}; + virtual void initialize(const double /* dt */, const double /* time */, + FIELDS & /* fields */) {}; /** update */ virtual void update(const double dt, const double time, diff --git a/lib/atc/FieldManager.cpp b/lib/atc/FieldManager.cpp index ce9f859533..338f06acad 100644 --- a/lib/atc/FieldManager.cpp +++ b/lib/atc/FieldManager.cpp @@ -298,7 +298,7 @@ typedef PerAtomQuantity PAQ; //----------------------------------------------------------------------------- //* REFERENCE_POTENTIAL_ENERGY //----------------------------------------------------------------------------- - DENS_MAN * FieldManager::reference_potential_energy(string name) + DENS_MAN * FieldManager::reference_potential_energy(string /* name */) { DENS_MAN * rpe = interscaleManager_.dense_matrix(field_to_string(REFERENCE_POTENTIAL_ENERGY)); if (! rpe ) { diff --git a/lib/atc/FieldManager.h b/lib/atc/FieldManager.h index d3db3f268a..9a98676417 100644 --- a/lib/atc/FieldManager.h +++ b/lib/atc/FieldManager.h @@ -123,7 +123,7 @@ namespace ATC { DENS_MAN * projected_atom_quantity(FieldName field,std::string name, PAQ * atomic, DIAG_MAN * normalization = NULL); DENS_MAN * scaled_projected_atom_quantity(FieldName field,std::string name, PAQ * atomic, double scale, DIAG_MAN * normalization = NULL); DENS_MAN * referenced_projected_atom_quantity(FieldName field, std::string name, PAQ * atomic, DENS_MAN * reference, DIAG_MAN * normalization = NULL); - DENS_MAN * inferred_atom_quantity(FieldName field, std::string name, PAQ * atomic){return NULL;}; + DENS_MAN * inferred_atom_quantity(FieldName /* field */, std::string /* name */, PAQ * /* atomic */){return NULL;}; PAQ * prolonged_field(FieldName field); private: FieldManager(void); diff --git a/lib/atc/Function.cpp b/lib/atc/Function.cpp index 12396937bd..70f8bbfa41 100644 --- a/lib/atc/Function.cpp +++ b/lib/atc/Function.cpp @@ -16,7 +16,7 @@ namespace ATC { //==================================================================== // UXT_Function //=================================================================== - UXT_Function::UXT_Function(int narg, double* args) { } + UXT_Function::UXT_Function(int /* narg */, double* /* args */) { } //==================================================================== // UXT_Function_Mgr //==================================================================== @@ -312,7 +312,7 @@ XT_Function_Mgr * XT_Function_Mgr::myInstance_ = NULL; } ATC::LammpsInterface::instance()->print_msg_once(ss.str()); } - double PiecewiseLinearFunction::f(double * x, double t) + double PiecewiseLinearFunction::f(double * x, double /* t */) { double s = mask[0]*(x[0]-x0[0])+mask[1]*(x[1]-x0[1])+mask[2]*(x[2]-x0[2]); @@ -355,7 +355,7 @@ XT_Function_Mgr * XT_Function_Mgr::myInstance_ = NULL; return slope[0]*(x[0]-x0[0])+slope[1]*(x[1]-x0[1])+slope[2]*(x[2]-x0[2]) + C0; } - double LinearTemporalRamp::dfdt(double* x, double t) { + double LinearTemporalRamp::dfdt(double* x, double /* t */) { return mask_slope[0]*(x[0]-x0[0])+mask_slope[1]*(x[1]-x0[1])+mask_slope[2]*(x[2]-x0[2]) + C0_slope; } @@ -499,7 +499,7 @@ XT_Function_Mgr * XT_Function_Mgr::myInstance_ = NULL; if (i == 0) { dx = xs_(1)-xs_(0); } else if (i+1 == npts_) { dx = xs_(npts_-1)-xs_(npts_-2); } else { dx= 0.5*(xs_(i+1)-xs_(i-1)); } - if (abs(dx-dx0) > 1.e-8) throw ATC_Error("InterpolationFunction::initialize non-uniform data spacing not handled currently"); + if (fabs(dx-dx0) > 1.e-8) throw ATC_Error("InterpolationFunction::initialize non-uniform data spacing not handled currently"); fps_(i) *= dx; } // options: calculate / adjust tangents for monotonicity diff --git a/lib/atc/Function.h b/lib/atc/Function.h index 4572009f92..0c654fa47c 100644 --- a/lib/atc/Function.h +++ b/lib/atc/Function.h @@ -29,8 +29,8 @@ namespace ATC { virtual inline ARG_NAMES args(void) {ARG_NAMES names; return names;}; /** (1st) derivative of function wrt to a field */ - virtual inline double dfd(FieldName field, ARGS& args ) {return 0.0;}; - virtual inline void dfd(FieldName field, ARGS& args, DENS_MAT vals ) {}; + virtual inline double dfd(FieldName /* field */, ARGS& /* args */) {return 0.0;}; + virtual inline void dfd(FieldName /* field */, ARGS& /* args */, DENS_MAT /* vals */ ) {}; // addl: d2fd2(field1, field2, args), linearization(), grad_args @@ -70,8 +70,8 @@ namespace ATC { LinearFieldFunction(int nargs, char** args); virtual ~LinearFieldFunction(void) {}; - inline double f(double* u, double* x, double t) {return c1_*u[0]-c0_;} - inline double dfd(FieldName field, ARGS& args) {return c1_;} + inline double f(double* u, double* /* x */, double /* t */) {return c1_*u[0]-c0_;} + inline double dfd(FieldName /* field */, ARGS& /* args */) {return c1_;} private : double c0_,c1_; @@ -90,9 +90,9 @@ namespace ATC { const std::string & tag() { return tag_;} /** function value */ - virtual inline double f(double * u, double* x, double t) {return 0.0;}; + virtual inline double f(double * /* u */, double* /* x */, double /* t */) {return 0.0;}; /** derivative of function wrt to field */ - virtual inline double dfdu(double * u, double* x, double t) {return 0.0;}; + virtual inline double dfdu(double * /* u */, double* /* x */, double /* t */) {return 0.0;}; protected: /** tag : name of function */ @@ -136,8 +136,8 @@ namespace ATC { //inline double f(double* u, double* x, double t) {return c1_*(u[0]-c0_);} - inline double f(double* u, double* x, double t) {return c1_*u[0]+c0_;} - inline double dfdu(double* u, double* x, double t) {return c1_;} + inline double f(double* u, double* /* x */, double /* t */) {return c1_*u[0]+c0_;} + inline double dfdu(double* /* u */, double* /* x */, double /* t */) {return c1_;} private : double c0_,c1_; @@ -156,13 +156,13 @@ namespace ATC { const std::string & tag() { return tag_;} /** function value */ - virtual inline double f(double* x, double t) {return 0.0;}; + virtual inline double f(double* /* x */, double /* t */) {return 0.0;}; /** time derivative of function */ - virtual inline double dfdt(double* x, double t) {return 0.0;}; + virtual inline double dfdt(double* /* x */, double /* t */) {return 0.0;}; /** 2nd time derivative of function */ - virtual inline double ddfdt(double* x, double t) {return 0.0;}; + virtual inline double ddfdt(double* /* x */, double /* t */) {return 0.0;}; /** 3rd time derivative of function */ - virtual inline double dddfdt(double* x, double t) {return 0.0;}; + virtual inline double dddfdt(double* /* x */, double /* t */) {return 0.0;}; protected: /** mask : masks x,y,z dependence, x0 : origin */ @@ -210,7 +210,7 @@ namespace ATC { ConstantFunction(double arg); virtual ~ConstantFunction(void) {}; - inline double f(double* x, double t) + inline double f(double* /* x */, double /* t */) {return C0;}; private : @@ -227,7 +227,7 @@ namespace ATC { LinearFunction(int nargs, double* args); virtual ~LinearFunction(void) {}; - double f(double* x, double t) + double f(double* x, double /* t */) {return mask[0]*(x[0]-x0[0])+mask[1]*(x[1]-x0[1])+mask[2]*(x[2]-x0[2]) + C0;}; private : @@ -280,7 +280,7 @@ namespace ATC { QuadraticFunction(int nargs, double* args); virtual ~QuadraticFunction(void) {}; - inline double f(double* x, double t) + inline double f(double* x, double /* t */) {return C2[0]*(x[0]-x0[0])*(x[0]-x0[0])+ C2[1]*(x[1]-x0[1])*(x[1]-x0[1])+ @@ -324,7 +324,7 @@ namespace ATC { virtual ~GaussianFunction(void){}; // 1/(2 pi \sigma)^(n/2) exp(-1/2 x.x/\sigma^2 ) for n = dimension - inline double f(double* x, double t) + inline double f(double* x, double /* t */) {return C*exp(-(mask[0]*(x[0]-x0[0])*(x[0]-x0[0]) +mask[1]*(x[1]-x0[1])*(x[1]-x0[1]) +mask[2]*(x[2]-x0[2])*(x[2]-x0[2]))/tau/tau) + C0;}; @@ -362,10 +362,10 @@ namespace ATC { TemporalRamp(int nargs, double* args); virtual ~TemporalRamp(void) {}; - inline double f(double* x, double t) + inline double f(double* /* x */, double t) {return f_initial + slope*t;}; - inline double dfdt(double* x, double t) + inline double dfdt(double* /* x */, double /* t */) {return slope;}; private : @@ -382,7 +382,7 @@ namespace ATC { RadialPower(int nargs, double* args); virtual ~RadialPower(void) {}; - inline double f(double* x, double t) + inline double f(double* x, double /* t */) { double dx = x[0]-x0[0]; double dy = x[1]-x0[1]; double dz = x[2]-x0[2]; double r = mask[0]*dx*dx+mask[1]*dy*dy+mask[2]*dz*dz; r = sqrt(r); diff --git a/lib/atc/FundamentalAtomicQuantity.h b/lib/atc/FundamentalAtomicQuantity.h index 63c4747552..6561b8112d 100644 --- a/lib/atc/FundamentalAtomicQuantity.h +++ b/lib/atc/FundamentalAtomicQuantity.h @@ -82,43 +82,43 @@ namespace ATC { virtual ~AtomMass() {}; /** sets the quantity to a given value */ - virtual void operator=(const DENS_MAT & target) + virtual void operator=(const DENS_MAT & /* target */) {throw ATC_Error("Cannot modify type-based atom mass");}; /** sets the quantity to a given constant value */ - virtual void operator=(const double & target) + virtual void operator=(const double & /* target */) {throw ATC_Error("Cannot modify type-based atom mass");}; /** adds the given data to the Lammps quantity */ - virtual void operator+=(const DENS_MAT & addition) + virtual void operator+=(const DENS_MAT & /* addition */) {throw ATC_Error("Cannot modify type-based atom mass");}; /** adds the scalar data to the Lammps quantity for AtC atoms */ - virtual void operator+=(double addition) + virtual void operator+=(double /* addition */) {throw ATC_Error("Cannot modify type-based atom mass");}; /** subtracts the given data from the Lammps quantity */ - virtual void operator-=(const DENS_MAT & subtraction) + virtual void operator-=(const DENS_MAT & /* subtraction */) {throw ATC_Error("Cannot modify type-based atom mass");}; /** subtracts the scalar data from the Lammps quantity for AtC atoms */ - virtual void operator-=(double subtracts) + virtual void operator-=(double /* subtracts */) {throw ATC_Error("Cannot modify type-based atom mass");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(const DENS_MAT & multiplier) + virtual void operator*=(const DENS_MAT & /* multiplier */) {throw ATC_Error("Cannot modify type-based atom mass");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(double multiplier) + virtual void operator*=(double /* multiplier */) {throw ATC_Error("Cannot modify type-based atom mass");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(const DENS_MAT & divisor) + virtual void operator/=(const DENS_MAT & /* divisor */) {throw ATC_Error("Cannot modify type-based atom mass");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(double divisor) + virtual void operator/=(double /* divisor */) {throw ATC_Error("Cannot modify type-based atom mass");}; protected: @@ -182,39 +182,39 @@ namespace ATC { {throw ATC_Error("ComputedAtomQuantity::set_quantity - Cannot modify computed per atom quantities"); return quantity_;}; /** sets the quantity to a given constant value */ - virtual void operator=(const DENS_MAT & target) + virtual void operator=(const DENS_MAT & /* target */) {throw ATC_Error("ComputedAtomQuantity::operator= - Cannot modify computed per atom quantities");}; /** adds the given data to the Lammps quantity */ - virtual void operator+=(const DENS_MAT & addition) + virtual void operator+=(const DENS_MAT & /* addition */) {throw ATC_Error("ComputedAtomQuantity::operator+= - Cannot modify computed per atom quantities");}; /** adds the scalar data to the Lammps quantity for AtC atoms */ - virtual void operator+=(double addition) + virtual void operator+=(double /* addition */) {throw ATC_Error("ComputedAtomQuantity::operator+= - Cannot modify computed per atom quantities");}; /** subtracts the given data from the Lammps quantity */ - virtual void operator-=(const DENS_MAT & subtraction) + virtual void operator-=(const DENS_MAT & /* subtraction */) {throw ATC_Error("ComputedAtomQuantity::operator-= - Cannot modify computed per atom quantities");}; /** subtracts the scalar data from the Lammps quantity for AtC atoms */ - virtual void operator-=(double subtraction) + virtual void operator-=(double /* subtraction */) {throw ATC_Error("ComputedAtomQuantity::operator-= - Cannot modify computed per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(const DENS_MAT & multiplier) + virtual void operator*=(const DENS_MAT & /* multiplier */) {throw ATC_Error("ComputedAtomQuantity::operator*= - Cannot modify computed per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(double multiplier) + virtual void operator*=(double /* multiplier */) {throw ATC_Error("ComputedAtomQuantity::operator*= - Cannot modify computed per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(const DENS_MAT & divisor) + virtual void operator/=(const DENS_MAT & /* divisor */) {throw ATC_Error("ComputedAtomQuantity::operator/= - Cannot modify computed per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(double divisor) + virtual void operator/=(double /* divisor */) {throw ATC_Error("ComputedAtomQuantity::operator/= - Cannot modify computed per atom quantities");}; protected: diff --git a/lib/atc/KernelFunction.cpp b/lib/atc/KernelFunction.cpp index 80e41a1550..70a1616e01 100644 --- a/lib/atc/KernelFunction.cpp +++ b/lib/atc/KernelFunction.cpp @@ -123,7 +123,7 @@ namespace ATC { // KernelFunction //------------------------------------------------------------------------ // constructor - KernelFunction::KernelFunction(int nparameters, double* parameters): + KernelFunction::KernelFunction(int /* nparameters */, double* parameters): Rc_(0),invRc_(0),nsd_(3), lammpsInterface_(LammpsInterface::instance()) { @@ -286,7 +286,7 @@ namespace ATC { } // function derivative value - void KernelFunctionStep::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const + void KernelFunctionStep::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const { deriv.reset(nsd_); } @@ -378,7 +378,7 @@ namespace ATC { } // function derivative value - void KernelFunctionCell::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const + void KernelFunctionCell::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const { deriv.reset(nsd_); } @@ -518,7 +518,7 @@ namespace ATC { } // function derivative value - void KernelFunctionCubicSphere::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const + void KernelFunctionCubicSphere::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const { deriv.reset(nsd_); } @@ -548,7 +548,7 @@ namespace ATC { } // function derivative value - void KernelFunctionQuarticSphere::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const + void KernelFunctionQuarticSphere::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const { deriv.reset(nsd_); } @@ -581,7 +581,7 @@ namespace ATC { } // function derivative value - void KernelFunctionCubicCyl::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const + void KernelFunctionCubicCyl::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const { deriv.reset(nsd_); } @@ -614,7 +614,7 @@ namespace ATC { } // function derivative value - void KernelFunctionQuarticCyl::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const + void KernelFunctionQuarticCyl::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const { deriv.reset(nsd_); } @@ -646,7 +646,7 @@ namespace ATC { } // function derivative value - void KernelFunctionCubicBar::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const + void KernelFunctionCubicBar::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const { deriv.reset(nsd_); } @@ -719,7 +719,7 @@ namespace ATC { } // function derivative value - void KernelFunctionQuarticBar::derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const + void KernelFunctionQuarticBar::derivative(const DENS_VEC& /* x_atom */, DENS_VEC& deriv) const { deriv.reset(nsd_); } diff --git a/lib/atc/KernelFunction.h b/lib/atc/KernelFunction.h index 9966852537..6922ed9a7b 100644 --- a/lib/atc/KernelFunction.h +++ b/lib/atc/KernelFunction.h @@ -83,7 +83,7 @@ namespace ATC { // function derivative virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const; // bond function value - virtual double bond(DENS_VEC& xa, DENS_VEC&xb, double lam1, double lam2) const + virtual double bond(DENS_VEC& /* xa */, DENS_VEC& /* xb */, double lam1, double lam2) const { return lam2-lam1; } }; @@ -105,7 +105,7 @@ namespace ATC { // function derivative virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const; // bond function value - virtual double bond(DENS_VEC& xa, DENS_VEC&xb, double lam1, double lam2) const + virtual double bond(DENS_VEC& /* xa */, DENS_VEC& /* xb */, double lam1, double lam2) const {return lam2 -lam1;} // bond intercept values : origin is the node position void bond_intercepts(DENS_VEC& xa, DENS_VEC& xb, diff --git a/lib/atc/KinetoThermostat.cpp b/lib/atc/KinetoThermostat.cpp index bdc11238ad..c10f7eb458 100644 --- a/lib/atc/KinetoThermostat.cpp +++ b/lib/atc/KinetoThermostat.cpp @@ -32,7 +32,7 @@ namespace ATC { // parses and adjusts thermostat state based on // user input, in the style of LAMMPS user input //-------------------------------------------------------- - bool KinetoThermostat::modify(int narg, char **arg) + bool KinetoThermostat::modify(int /* narg */, char ** /* arg */) { bool foundMatch = false; return foundMatch; @@ -171,7 +171,7 @@ namespace ATC { // sets up the right-hand side of the // kinetostat equations //-------------------------------------------------------- - void VelocityRescaleCombined::set_kinetostat_rhs(DENS_MAT & rhs, double dt) + void VelocityRescaleCombined::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */) { rhs = ((atc_->mass_mat_md(VELOCITY)).quantity())*(velocity_.quantity()); rhs -= thermostatCorrection_->quantity(); @@ -682,8 +682,8 @@ namespace ATC { // sets up and solves linear system for lambda, if the // bool is true it iterators to a non-linear solution //-------------------------------------------------------- - void KinetoThermostatGlcFs::compute_lambda(double dt, - bool iterateSolution) + void KinetoThermostatGlcFs::compute_lambda(double /* dt */, + bool /* iterateSolution */) { // ITERATIVE SOLUTION } @@ -692,7 +692,7 @@ namespace ATC { // output: // adds all relevant output to outputData //-------------------------------------------------------- - void KinetoThermostatGlcFs::output(OUTPUT_LIST & outputData) + void KinetoThermostatGlcFs::output(OUTPUT_LIST & /* outputData */) { // DO NOT CALL INDIVIDUAL REGULATORS // OUTPUT TOTAL FORCE AND TOTAL POWER diff --git a/lib/atc/KinetoThermostat.h b/lib/atc/KinetoThermostat.h index 465da6b49a..6f7d113734 100644 --- a/lib/atc/KinetoThermostat.h +++ b/lib/atc/KinetoThermostat.h @@ -75,8 +75,11 @@ namespace ATC { KinetoThermostatShapeFunction(AtomicRegulator * kinetoThermostat, int couplingMaxIterations, - const std::string & regulatorPrefix = "") : RegulatorMethod(kinetoThermostat), + const std::string & /* regulatorPrefix */) : RegulatorMethod(kinetoThermostat), couplingMaxIterations_(couplingMaxIterations) {}; + KinetoThermostatShapeFunction(AtomicRegulator * kinetoThermostat, + int couplingMaxIterations) + : RegulatorMethod(kinetoThermostat), couplingMaxIterations_(couplingMaxIterations) {}; virtual ~KinetoThermostatShapeFunction() {}; @@ -120,9 +123,9 @@ namespace ATC { virtual void initialize(); /** applies kinetostat to atoms */ - virtual void apply_mid_predictor(double dt){}; + virtual void apply_mid_predictor(double /* dt */){}; /** applies kinetostat to atoms */ - virtual void apply_post_corrector(double dt){}; + virtual void apply_post_corrector(double /* dt */){}; /** local shape function matrices are incompatible with this mode */ virtual bool use_local_shape_functions() const {return false;}; @@ -142,15 +145,17 @@ namespace ATC { // disable un-needed functionality /** does initial filtering operations before main computation */ - virtual void apply_pre_filtering(double dt){}; + virtual void apply_pre_filtering(double /* dt */){}; /** applies kinetostat correction to atoms */ - virtual void apply_kinetostat(double dt) {}; + virtual void apply_kinetostat(double /* dt */) {}; /** computes the nodal FE force applied by the kinetostat */ - virtual void compute_nodal_lambda_force(double dt){}; + virtual void compute_nodal_lambda_force(double /* dt */){}; /** apply any required corrections for localized kinetostats */ - virtual void apply_localization_correction(const DENS_MAT & source, - DENS_MAT & nodalField, - double weight = 1.){}; + virtual void apply_localization_correction(const DENS_MAT & /* source */, + DENS_MAT & /* nodalField */, + double /* weight */){}; + virtual void apply_localization_correction(const DENS_MAT & /* source */, + DENS_MAT & /* nodalField */){}; private: @@ -177,7 +182,7 @@ namespace ATC { // deactivate un-needed methods /** applies thermostat to atoms in the post-corrector phase */ - virtual void apply_post_corrector(double dt){}; + virtual void apply_post_corrector(double /* dt */){}; protected: @@ -187,7 +192,7 @@ namespace ATC { // deactivate un-needed methods /** apply solution to atomic quantities */ - virtual void apply_to_atoms(PerAtomQuantity * atomVelocities){}; + virtual void apply_to_atoms(PerAtomQuantity * /* atomVelocities */){}; /** construct the RHS vector */ virtual void set_rhs(DENS_MAT & rhs); @@ -223,7 +228,7 @@ namespace ATC { virtual void apply_post_corrector(double dt); /** compute boundary flux, requires thermostat input since it is part of the coupling scheme */ - virtual void compute_boundary_flux(FIELDS & fields) + virtual void compute_boundary_flux(FIELDS & /* fields */) {boundaryFlux_[TEMPERATURE] = 0.; boundaryFlux_[VELOCITY] = 0.;}; /** get data for output */ @@ -291,7 +296,7 @@ namespace ATC { // deactivate un-needed methods /** applies thermostat to atoms in the post-corrector phase */ - virtual void apply_post_corrector(double dt){}; + virtual void apply_post_corrector(double /* dt */){}; protected: @@ -301,7 +306,7 @@ namespace ATC { // deactivate un-needed methods /** apply solution to atomic quantities */ - virtual void apply_to_atoms(PerAtomQuantity * atomVelocities){}; + virtual void apply_to_atoms(PerAtomQuantity * /* atomVelocities */){}; /** construct the RHS vector */ virtual void set_rhs(DENS_MAT & rhs); diff --git a/lib/atc/Kinetostat.cpp b/lib/atc/Kinetostat.cpp index 17c5b6caf7..8093d5925a 100644 --- a/lib/atc/Kinetostat.cpp +++ b/lib/atc/Kinetostat.cpp @@ -445,7 +445,7 @@ namespace ATC { //-------------------------------------------------------- void GlcKinetostat::apply_to_atoms(PerAtomQuantity * quantity, const DENS_MAT & lambdaAtom, - double dt) + double /* dt */) { *quantity -= lambdaAtom; } @@ -576,7 +576,7 @@ namespace ATC { // sets up the right-hand side of the // kinetostat equations //-------------------------------------------------------- - void DisplacementGlc::set_kinetostat_rhs(DENS_MAT & rhs, double dt) + void DisplacementGlc::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */) { // form rhs : sum_a (hatN_Ia * x_ai) - (Upsilon)_Ii rhs = nodalAtomicMassWeightedDisplacement_->quantity(); @@ -922,7 +922,7 @@ namespace ATC { // sets up the right-hand side of the // kinetostat equations //-------------------------------------------------------- - void VelocityGlc::set_kinetostat_rhs(DENS_MAT & rhs, double dt) + void VelocityGlc::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */) { // form rhs : sum_a (hatN_Ia * x_ai) - (\dot{Upsilon})_Ii rhs = nodalAtomicMomentum_->quantity(); @@ -1252,7 +1252,7 @@ namespace ATC { // sets up the RHS of the kinetostat equations // for the coupling parameter lambda //-------------------------------------------------------- - void StressFlux::set_kinetostat_rhs(DENS_MAT & rhs, double dt) + void StressFlux::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */) { // (a) for flux based : // form rhs : \int N_I r dV - \sum_g N_Ig^* f_g @@ -1381,7 +1381,7 @@ namespace ATC { // computes the boundary flux to be consistent with // the controller //-------------------------------------------------------- - void StressFluxGhost::compute_boundary_flux(FIELDS & fields) + void StressFluxGhost::compute_boundary_flux(FIELDS & /* fields */) { // This is only used in computation of atomic sources boundaryFlux_[VELOCITY] = 0.; @@ -1407,7 +1407,7 @@ namespace ATC { // sets up the RHS of the kinetostat equations // for the coupling parameter lambda //-------------------------------------------------------- - void StressFluxGhost::set_kinetostat_rhs(DENS_MAT & rhs, double dt) + void StressFluxGhost::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */) { // (a) for flux based : // form rhs : \int N_I r dV - \sum_g N_Ig^* f_g @@ -1985,7 +1985,7 @@ namespace ATC { // sets up the RHS of the kinetostat equations // for the coupling parameter lambda //-------------------------------------------------------- - void KinetostatFlux::set_kinetostat_rhs(DENS_MAT & rhs, double dt) + void KinetostatFlux::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */) { // (a) for flux based : // form rhs : \int N_I r dV - \sum_g N_Ig^* f_g @@ -2056,7 +2056,7 @@ namespace ATC { // computes the boundary flux to be consistent with // the controller //-------------------------------------------------------- - void KinetostatFluxGhost::compute_boundary_flux(FIELDS & fields) + void KinetostatFluxGhost::compute_boundary_flux(FIELDS & /* fields */) { // This is only used in computation of atomic sources boundaryFlux_[VELOCITY] = 0.; @@ -2086,7 +2086,7 @@ namespace ATC { // sets up the RHS of the kinetostat equations // for the coupling parameter lambda //-------------------------------------------------------- - void KinetostatFluxGhost::set_kinetostat_rhs(DENS_MAT & rhs, double dt) + void KinetostatFluxGhost::set_kinetostat_rhs(DENS_MAT & rhs, double /* dt */) { // (a) for flux based : // form rhs : \int N_I r dV - \sum_g N_Ig^* f_g @@ -2348,7 +2348,7 @@ namespace ATC { //-------------------------------------------------------- void KinetostatFixed::add_to_momentum(const DENS_MAT & nodalLambdaForce, DENS_MAT & deltaMomentum, - double dt) + double /* dt */) { deltaMomentum.resize(nNodes_,nsd_); const set & regulatedNodes(regulatedNodes_->quantity()); diff --git a/lib/atc/Kinetostat.h b/lib/atc/Kinetostat.h index 3d9b8cd5d2..691b929e9f 100644 --- a/lib/atc/Kinetostat.h +++ b/lib/atc/Kinetostat.h @@ -129,9 +129,11 @@ namespace ATC { double dt=0.); /** apply any required corrections for localized kinetostats */ - virtual void apply_localization_correction(const DENS_MAT & source, - DENS_MAT & nodalField, - double weight = 1.){}; + virtual void apply_localization_correction(const DENS_MAT & /* source */, + DENS_MAT & /* nodalField */, + double /* weight */){}; + virtual void apply_localization_correction(const DENS_MAT & /* source */, + DENS_MAT & /* nodalField */){}; // member data /** nodeset corresponding to Hoover coupling */ @@ -761,7 +763,7 @@ namespace ATC { virtual void apply_post_corrector(double dt); /** compute boundary flux, requires thermostat input since it is part of the coupling scheme */ - virtual void compute_boundary_flux(FIELDS & fields) + virtual void compute_boundary_flux(FIELDS & /* fields */) {boundaryFlux_[VELOCITY] = 0.;}; /** determine if local shape function matrices are needed */ diff --git a/lib/atc/LammpsInterface.cpp b/lib/atc/LammpsInterface.cpp index 2238d930f4..9c2223f555 100644 --- a/lib/atc/LammpsInterface.cpp +++ b/lib/atc/LammpsInterface.cpp @@ -902,7 +902,7 @@ int LammpsInterface::reset_ghosts(int deln) const //* energy for interactions within the shortrange cutoff double LammpsInterface::shortrange_energy(double *coord, - int itype, int id, double max) const + int itype, int id, double /* max */) const { LAMMPS_NS::Atom * atom = lammps_->atom; double **x = atom->x; @@ -1293,7 +1293,7 @@ int LammpsInterface::nsteps() const { return lammps_->update->nsteps; } int LammpsInterface::sbmask(int j) const {return j >> SBBITS & 3; } -void LammpsInterface::set_list(int id, LAMMPS_NS::NeighList *ptr) { list_ = ptr; } +void LammpsInterface::set_list(int /* id */, LAMMPS_NS::NeighList *ptr) { list_ = ptr; } int LammpsInterface::neighbor_list_inum() const { return list_->inum; } diff --git a/lib/atc/Material.cpp b/lib/atc/Material.cpp index 22273de2ef..676a87524f 100644 --- a/lib/atc/Material.cpp +++ b/lib/atc/Material.cpp @@ -816,7 +816,7 @@ void Material::inv_effective_mass( }; //--------------------------------------------------------------------- void Material::heat_flux( - const FIELD_MATS & fields, + const FIELD_MATS & /* fields */, const GRAD_FIELD_MATS & gradFields, DENS_MAT_VEC & flux) const { @@ -865,7 +865,7 @@ bool Material::electron_drag_power( //--------------------------------------------------------------------- bool Material::electron_recombination( const FIELD_MATS &fields, - const GRAD_FIELD_MATS &gradFields, + const GRAD_FIELD_MATS & /* gradFields */, DENS_MAT & recombination) const { // 1/tau (n - n0) @@ -937,7 +937,7 @@ void Material::electron_flux( } //--------------------------------------------------------------------- void Material::electric_field( - const FIELD_MATS &fields, + const FIELD_MATS & /* fields */, const GRAD_FIELD_MATS &gradFields, DENS_MAT_VEC &flux) const { @@ -950,7 +950,7 @@ void Material::electric_field( } //--------------------------------------------------------------------- void Material::electric_displacement( - const FIELD_MATS &fields, + const FIELD_MATS & /* fields */, const GRAD_FIELD_MATS &gradFields, DENS_MAT_VEC &flux) const { diff --git a/lib/atc/Matrix.h b/lib/atc/Matrix.h index e806ebd016..6745ea96db 100644 --- a/lib/atc/Matrix.h +++ b/lib/atc/Matrix.h @@ -248,7 +248,7 @@ DenseMatrix operator-(const Matrix &A, const Matrix &B) //* performs a matrix-matrix multiply with general type implementation template void MultAB(const Matrix &A, const Matrix &B, DenseMatrix &C, - const bool At, const bool Bt, T a, T b) + const bool At, const bool Bt, T /* a */, T b) { const INDEX sA[2] = {A.nRows(), A.nCols()}; // m is sA[At] k is sA[!At] const INDEX sB[2] = {B.nRows(), B.nCols()}; // k is sB[Bt] n is sB[!Bt] diff --git a/lib/atc/MeshReader.cpp b/lib/atc/MeshReader.cpp index 14101f1297..c4896ec727 100644 --- a/lib/atc/MeshReader.cpp +++ b/lib/atc/MeshReader.cpp @@ -20,7 +20,7 @@ namespace ATC { /** constructor, takes a filename */ MeshReader::MeshReader(string filename, Array periodicity, - double tol) + double /* tol */) : meshfile_(filename), periodicity_(periodicity), nNodes_(0), diff --git a/lib/atc/MoleculeSet.cpp b/lib/atc/MoleculeSet.cpp index 618261f186..e3b1ed30d4 100644 --- a/lib/atc/MoleculeSet.cpp +++ b/lib/atc/MoleculeSet.cpp @@ -165,7 +165,7 @@ namespace ATC { // Constructor //-------------------------------------------------------- SmallMoleculeSet::SmallMoleculeSet(ATC_Method * atc, int groupBit, - PerAtomQuantity * bondList, PerAtomQuantity * numBond) : + PerAtomQuantity * bondList, PerAtomQuantity * /* numBond */) : MoleculeSet(atc,groupBit), bondList_(bondList) { diff --git a/lib/atc/NonLinearSolver.h b/lib/atc/NonLinearSolver.h index d3d906a39a..010e3ee72e 100644 --- a/lib/atc/NonLinearSolver.h +++ b/lib/atc/NonLinearSolver.h @@ -20,7 +20,7 @@ class TangentOperator { public: TangentOperator(){}; virtual ~TangentOperator(){}; - virtual void function(const VECTOR & x, DENS_VEC & f) {}; // =0; + virtual void function(const VECTOR & /* x */, DENS_VEC & /* f */) {}; // =0; virtual void tangent(const VECTOR & x, DENS_VEC & f, MATRIX & dfdx) =0; //virtual void function(const VECTOR & x, VECTOR & f) {}; // =0; //virtual void tangent(const VECTOR & x, VECTOR & f, MATRIX & dfdx) {}; // =0; diff --git a/lib/atc/OutputManager.cpp b/lib/atc/OutputManager.cpp index 4340c8b8b0..996d212507 100644 --- a/lib/atc/OutputManager.cpp +++ b/lib/atc/OutputManager.cpp @@ -792,7 +792,7 @@ void OutputManager::write_data_vtk(OUTPUT_LIST *data) } /** write (ensight gold : ASCII "C" format) dictionary */ -void OutputManager::write_dictionary(double time, OUTPUT_LIST *data) +void OutputManager::write_dictionary(double /* time */, OUTPUT_LIST *data) { // file names string dict_file_name = outputPrefix_ + ".case"; diff --git a/lib/atc/PerAtomQuantity-inl.h b/lib/atc/PerAtomQuantity-inl.h index 037c3adeda..f95e5d306d 100644 --- a/lib/atc/PerAtomQuantity-inl.h +++ b/lib/atc/PerAtomQuantity-inl.h @@ -177,7 +177,7 @@ namespace ATC { //----------------------------------------------------------------- template int PerAtomQuantity::pack_comm(int index, double *buf, - int pbc_flag, int *pbc) + int /* pbc_flag */, int * /* pbc */) { if (this->need_reset()) this->reset(); DenseMatrix & myQuantity(this->quantity_); @@ -256,7 +256,7 @@ namespace ATC { //----------------------------------------------------------------- template int LammpsAtomQuantity::pack_comm(int index, double *buf, - int pbc_flag, int *pbc) + int /* pbc_flag */, int * /* pbc */) { if (this->need_reset()) this->reset(); int bufIdx = 0; @@ -550,7 +550,7 @@ namespace ATC { //----------------------------------------------------------------- template int PerAtomDiagonalMatrix::pack_comm(int index, double *buf, - int pbc_flag, int *pbc) + int /* pbc_flag */, int * /* pbc */) { if (this->need_reset()) this->reset(); DiagonalMatrix & myQuantity(this->quantity_); @@ -756,8 +756,8 @@ namespace ATC { // pack values in local atom-based arrays for passing to ghosts on another proc //----------------------------------------------------------------- template - int PerAtomSparseMatrix::pack_comm(int index, double *buf, - int pbc_flag, int *pbc) + int PerAtomSparseMatrix::pack_comm(int /* index */, double * /* buf */, + int /* pbc_flag */, int */* pbc */) { return 0; } @@ -766,7 +766,7 @@ namespace ATC { // unpack values in local atom-based arrays for passing to ghosts on another proc //----------------------------------------------------------------- template - int PerAtomSparseMatrix::unpack_comm(int index, double *buf) + int PerAtomSparseMatrix::unpack_comm(int /* index */, double * /* buf */) { return 0; } diff --git a/lib/atc/PerAtomQuantity.h b/lib/atc/PerAtomQuantity.h index 548918c9cc..e6cb19981a 100644 --- a/lib/atc/PerAtomQuantity.h +++ b/lib/atc/PerAtomQuantity.h @@ -274,26 +274,26 @@ namespace ATC { virtual int memory_usage() const {return 0;}; /** packs up data for parallel transfer when atoms change processors */ - virtual int pack_exchange(int i, double *buffer) {return 0;}; + virtual int pack_exchange(int /* i */, double */* buffer */) {return 0;}; /** unpacks data after parallel transfer when atoms change processors */ - virtual int unpack_exchange(int i, double *buffer) {return 0;}; + virtual int unpack_exchange(int /* i */, double * /* buffer */) {return 0;}; /** packs up data for parallel transfer to ghost atoms on other processors */ - virtual int pack_comm(int index, double *buf, - int pbc_flag, int *pbc) {return 0;}; + virtual int pack_comm(int /* index */, double * /* buf */, + int /* pbc_flag */, int * /* pbc */) {return 0;}; /** unpacks data after parallel transfer to ghost atoms on other processors */ - virtual int unpack_comm(int index, double *buf) {return 0;}; + virtual int unpack_comm(int /* index */, double * /* buf */) {return 0;}; /** returns size of per-atom communication */ virtual int size_comm() const {return 0;}; /** changes size of temperary lammps storage data if transfer is being used */ - virtual void grow_lammps_array(int nmax, const std::string & tag) {}; + virtual void grow_lammps_array(int /* nmax */, const std::string & /* tag */) {}; /** rearrange memory of temporary lammps storage data, called from copy_array */ - virtual void copy_lammps_array(int i, int j) {}; + virtual void copy_lammps_array(int /* i */, int /* j */) {}; protected: @@ -396,43 +396,43 @@ namespace ATC { {throw ATC_Error("ProtectedClonedAtomQuantity::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;}; /** sets the quantity to a given value */ - virtual void operator=(const DenseMatrix & target) + virtual void operator=(const DenseMatrix & /* target */) {throw ATC_Error("ProtectedClonedAtomQuantity::set_quantity - Cannot modify protected per atom quantities");}; /** sets the quantity to a given constant value */ - virtual void operator=(const T & target) + virtual void operator=(const T & /* target */) {throw ATC_Error("ProtectedClonedAtomQuantity::operator= - Cannot modify protected per atom quantities");}; /** adds the given data to the Lammps quantity */ - virtual void operator+=(const DenseMatrix & addition) + virtual void operator+=(const DenseMatrix & /* addition */) {throw ATC_Error("ProtectedClonedAtomQuantity::operator+= - Cannot modify protected per atom quantities");}; /** adds the scalar data to the Lammps quantity for AtC atoms */ - virtual void operator+=(T addition) + virtual void operator+=(T /* addition */) {throw ATC_Error("ProtectedClonedAtomQuantity::operator+= - Cannot modify protected per atom quantities");}; /** subtracts the given data from the Lammps quantity */ - virtual void operator-=(const DenseMatrix & subtraction) + virtual void operator-=(const DenseMatrix & /* subtraction */) {throw ATC_Error("ProtectedClonedAtomQuantity::operator-= - Cannot modify protected per atom quantities");}; /** subtracts the scalar data from the Lammps quantity for AtC atoms */ - virtual void operator-=(T subtraction) + virtual void operator-=(T /* subtraction */) {throw ATC_Error("ProtectedClonedAtomQuantity::operator-= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(const DenseMatrix & multiplier) + virtual void operator*=(const DenseMatrix & /* multiplier */) {throw ATC_Error("ProtectedClonedAtomQuantity::operator*= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(T multiplier) + virtual void operator*=(T /* multiplier */) {throw ATC_Error("ProtectedClonedAtomQuantity::operator*= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(const DenseMatrix & divisor) + virtual void operator/=(const DenseMatrix & /* divisor */) {throw ATC_Error("ProtectedClonedAtomQuantity::operator/= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(T divisor) + virtual void operator/=(T /* divisor */) {throw ATC_Error("ProtectedClonedAtomQuantity::operator/= - Cannot modify protected per atom quantities");}; protected: @@ -517,43 +517,43 @@ namespace ATC { {throw ATC_Error("ProtectedAtomQuantity::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;}; /** sets the quantity to a given value */ - virtual void operator=(const DenseMatrix & target) + virtual void operator=(const DenseMatrix & /* target */) {throw ATC_Error("ProtectedAtomQuantity::set_quantity - Cannot modify protected per atom quantities");}; /** sets the quantity to a given constant value */ - virtual void operator=(const T & target) + virtual void operator=(const T & /* target */) {throw ATC_Error("ProtectedAtomQuantity::operator= - Cannot modify protected per atom quantities");}; /** adds the given data to the Lammps quantity */ - virtual void operator+=(const DenseMatrix & addition) + virtual void operator+=(const DenseMatrix & /* addition */) {throw ATC_Error("ProtectedAtomQuantity::operator+= - Cannot modify protected per atom quantities");}; /** adds the scalar data to the Lammps quantity for AtC atoms */ - virtual void operator+=(T addition) + virtual void operator+=(T /* addition */) {throw ATC_Error("ProtectedAtomQuantity::operator+= - Cannot modify protected per atom quantities");}; /** subtracts the given data from the Lammps quantity */ - virtual void operator-=(const DenseMatrix & subtraction) + virtual void operator-=(const DenseMatrix & /* subtraction */) {throw ATC_Error("ProtectedAtomQuantity::operator-= - Cannot modify protected per atom quantities");}; /** subtracts the scalar data from the Lammps quantity for AtC atoms */ - virtual void operator-=(T subtraction) + virtual void operator-=(T /* subtraction */) {throw ATC_Error("ProtectedAtomQuantity::operator-= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(const DenseMatrix & multiplier) + virtual void operator*=(const DenseMatrix & /* multiplier */) {throw ATC_Error("ProtectedAtomQuantity::operator*= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(T multiplier) + virtual void operator*=(T /* multiplier */) {throw ATC_Error("ProtectedAtomQuantity::operator*= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(const DenseMatrix & divisor) + virtual void operator/=(const DenseMatrix & /* divisor */) {throw ATC_Error("ProtectedAtomQuantity::operator/= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(T divisor) + virtual void operator/=(T /* divisor */) {throw ATC_Error("ProtectedAtomQuantity::operator/= - Cannot modify protected per atom quantities");}; protected: @@ -646,43 +646,43 @@ namespace ATC { {throw ATC_Error("ProtectedLammpsAtomQuantity::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;}; /** sets the quantity to a given value */ - virtual void operator=(const DenseMatrix & target) + virtual void operator=(const DenseMatrix & /* target */) {throw ATC_Error("ProtectedLammpsAtomQuantity::set_quantity - Cannot modify protected per atom quantities");}; /** sets the quantity to a given constant value */ - virtual void operator=(const T & target) + virtual void operator=(const T & /* target */) {throw ATC_Error("ProtectedLammpsAtomQuantity::operator= - Cannot modify protected per atom quantities");}; /** adds the given data to the Lammps quantity */ - virtual void operator+=(const DenseMatrix & addition) + virtual void operator+=(const DenseMatrix & /* addition */) {throw ATC_Error("ProtectedLammpsAtomQuantity::operator+= - Cannot modify protected per atom quantities");}; /** adds the scalar data to the Lammps quantity for AtC atoms */ - virtual void operator+=(T addition) + virtual void operator+=(T /* addition */) {throw ATC_Error("ProtectedLammpsAtomQuantity::operator+= - Cannot modify protected per atom quantities");}; /** subtracts the given data from the Lammps quantity */ - virtual void operator-=(const DenseMatrix & subtraction) + virtual void operator-=(const DenseMatrix & /* subtraction */) {throw ATC_Error("ProtectedLammpsAtomQuantity::operator-= - Cannot modify protected per atom quantities");}; /** subtracts the scalar data from the Lammps quantity for AtC atoms */ - virtual void operator-=(T subtraction) + virtual void operator-=(T /* subtraction */) {throw ATC_Error("ProtectedLammpsAtomQuantity::operator-= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(const DenseMatrix & multiplier) + virtual void operator*=(const DenseMatrix & /* multiplier */) {throw ATC_Error("ProtectedLammpsAtomQuantity::operator*= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(T multiplier) + virtual void operator*=(T /* multiplier */) {throw ATC_Error("ProtectedLammpsAtomQuantity::operator*= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(const DenseMatrix & divisor) + virtual void operator/=(const DenseMatrix & /* divisor */) {throw ATC_Error("ProtectedLammpsAtomQuantity::operator/= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(T divisor) + virtual void operator/=(T /* divisor */) {throw ATC_Error("ProtectedLammpsAtomQuantity::operator/= - Cannot modify protected per atom quantities");}; protected: @@ -734,16 +734,16 @@ namespace ATC { virtual int memory_usage() const {return 0;}; /** packs up data for parallel transfer */ - virtual int pack_exchange(int i, double *buffer) {return 0;}; + virtual int pack_exchange(int /* i */, double * /* buffer */) {return 0;}; /** unpacks data after parallel transfer */ - virtual int unpack_exchange(int i, double *buffer) {return 0;}; + virtual int unpack_exchange(int /* i */, double * /* buffer */) {return 0;}; /** changes size of temperary lammps storage data if transfer is being used */ - virtual void grow_lammps_array(int nmax, const std::string & tag) {}; + virtual void grow_lammps_array(int /* nmax */, const std::string & /* tag */) {}; /** rearrange memory of temporary lammps storage data, called from copy_array */ - virtual void copy_lammps_array(int i, int j) {}; + virtual void copy_lammps_array(int /* i */, int /* j */) {}; protected: @@ -791,16 +791,16 @@ namespace ATC { virtual int memory_usage() const {return 0;}; /** packs up data for parallel transfer */ - virtual int pack_exchange(int i, double *buffer) {return 0;}; + virtual int pack_exchange(int /* i */, double * /* buffer */) {return 0;}; /** unpacks data after parallel transfer */ - virtual int unpack_exchange(int i, double *buffer) {return 0;}; + virtual int unpack_exchange(int /* i */, double * /* buffer */) {return 0;}; /** changes size of temperary lammps storage data if transfer is being used */ - virtual void grow_lammps_array(int nmax, const std::string & tag) {}; + virtual void grow_lammps_array(int /* nmax */, const std::string & /* tag */) {}; /** rearrange memory of temporary lammps storage data, called from copy_array */ - virtual void copy_lammps_array(int i, int j) {}; + virtual void copy_lammps_array(int /* i */, int /* j */) {}; protected: @@ -1066,43 +1066,43 @@ namespace ATC { {throw ATC_Error("ProtectedAtomDiagonalMatrix::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;}; /** sets the quantity to a given value */ - virtual void operator=(const DiagonalMatrix & target) + virtual void operator=(const DiagonalMatrix & /* target */) {throw ATC_Error("ProtectedAtomDiagonalMatrix::set_quantity - Cannot modify protected per atom quantities");}; /** sets the quantity to a given constant value */ - virtual void operator=(const T & target) + virtual void operator=(const T & /* target */) {throw ATC_Error("ProtectedAtomDiagonalMatrix::operator= - Cannot modify protected per atom quantities");}; /** adds the given data to the Lammps quantity */ - virtual void operator+=(const DiagonalMatrix & addition) + virtual void operator+=(const DiagonalMatrix & /* addition */) {throw ATC_Error("ProtectedAtomDiagonalMatrix::operator+= - Cannot modify protected per atom quantities");}; /** adds the scalar data to the Lammps quantity for AtC atoms */ - virtual void operator+=(T addition) + virtual void operator+=(T /* addition */) {throw ATC_Error("ProtectedAtomDiagonalMatrix::operator+= - Cannot modify protected per atom quantities");}; /** subtracts the given data from the Lammps quantity */ - virtual void operator-=(const DiagonalMatrix & subtraction) + virtual void operator-=(const DiagonalMatrix & /* subtraction */) {throw ATC_Error("ProtectedAtomDiagonalMatrix::operator-= - Cannot modify protected per atom quantities");}; /** subtracts the scalar data from the Lammps quantity for AtC atoms */ - virtual void operator-=(T subtraction) + virtual void operator-=(T /* subtraction */) {throw ATC_Error("ProtectedAtomDiagonalMatrix::operator-= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(const DiagonalMatrix & multiplier) + virtual void operator*=(const DiagonalMatrix & /* multiplier */) {throw ATC_Error("ProtectedAtomDiagonalMatrix::operator*= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(T multiplier) + virtual void operator*=(T /* multiplier */) {throw ATC_Error("ProtectedAtomDiagonalMatrix::operator*= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(const DiagonalMatrix & divisor) + virtual void operator/=(const DiagonalMatrix & /* divisor */) {throw ATC_Error("ProtectedAtomDiagonalMatrix::operator/= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(T divisor) + virtual void operator/=(T /* divisor */) {throw ATC_Error("ProtectedAtomDiagonalMatrix::operator/= - Cannot modify protected per atom quantities");}; protected: @@ -1331,43 +1331,43 @@ namespace ATC { {throw ATC_Error("ProtectedAtomSparseMatrix::set_quantity - Cannot modify protected per atom quantities"); return this->quantity_;}; /** sets the quantity to a given value */ - virtual void operator=(const SparseMatrix & target) + virtual void operator=(const SparseMatrix & /* target */) {throw ATC_Error("ProtectedAtomSparseMatrix::set_quantity - Cannot modify protected per atom quantities");}; /** sets the quantity to a given constant value */ - virtual void operator=(const T & target) + virtual void operator=(const T & /* target */) {throw ATC_Error("ProtectedAtomSparseMatrix::operator= - Cannot modify protected per atom quantities");}; /** adds the given data to the Lammps quantity */ - virtual void operator+=(const SparseMatrix & addition) + virtual void operator+=(const SparseMatrix & /* addition */) {throw ATC_Error("ProtectedAtomSparseMatrix::operator+= - Cannot modify protected per atom quantities");}; /** adds the scalar data to the Lammps quantity for AtC atoms */ - virtual void operator+=(T addition) + virtual void operator+=(T /* addition */) {throw ATC_Error("ProtectedAtomSparseMatrix::operator+= - Cannot modify protected per atom quantities");}; /** subtracts the given data from the Lammps quantity */ - virtual void operator-=(const SparseMatrix & subtraction) + virtual void operator-=(const SparseMatrix & /* subtraction */) {throw ATC_Error("ProtectedAtomSparseMatrix::operator-= - Cannot modify protected per atom quantities");}; /** subtracts the scalar data from the Lammps quantity for AtC atoms */ - virtual void operator-=(T subtraction) + virtual void operator-=(T /* subtraction */) {throw ATC_Error("ProtectedAtomSparseMatrix::operator-= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(const SparseMatrix & multiplier) + virtual void operator*=(const SparseMatrix & /* multiplier */) {throw ATC_Error("ProtectedAtomSparseMatrix::operator*= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(T multiplier) + virtual void operator*=(T /* multiplier */) {throw ATC_Error("ProtectedAtomSparseMatrix::operator*= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(const SparseMatrix & divisor) + virtual void operator/=(const SparseMatrix & /* divisor */) {throw ATC_Error("ProtectedAtomSparseMatrix::operator/= - Cannot modify protected per atom quantities");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(T divisor) + virtual void operator/=(T /* divisor */) {throw ATC_Error("ProtectedAtomSparseMatrix::operator/= - Cannot modify protected per atom quantities");}; protected: @@ -1420,27 +1420,27 @@ namespace ATC { virtual int memory_usage() const {return 0;}; /** packs up data for parallel transfer when atoms change processors */ - virtual int pack_exchange(int i, double *buffer) {return 0;}; + virtual int pack_exchange(int /* i */, double * /* buffer */) {return 0;}; /** unpacks data after parallel transfer when atoms change processors */ - virtual int unpack_exchange(int i, double *buffer) {return 0;}; + virtual int unpack_exchange(int /* i */, double * /* buffer */) {return 0;}; // pack/unpack_comm only valid if the quantity is over all real and processor ghost atoms /** packs up data for parallel transfer to ghost atoms on other processors */ - virtual int pack_comm(int index, double *buf, - int pbc_flag, int *pbc) {return 0;}; + virtual int pack_comm(int /* index */, double * /* buf */, + int /* pbc_flag */, int * /* pbc */) {return 0;}; /** unpacks data after parallel transfer to ghost atoms on other processors */ - virtual int unpack_comm(int index, double *buf) {return 0;}; + virtual int unpack_comm(int /* index */, double * /* buf */) {return 0;}; /** returns per-atom size of communicated data */ virtual int size_comm() const {return 0;}; /** changes size of temperary lammps storage data if transfer is being used */ - virtual void grow_lammps_array(int nmax, const std::string & tag) {}; + virtual void grow_lammps_array(int /* nmax */, const std::string & /* tag */) {}; /** rearrange memory of temporary lammps storage data, called from copy_array */ - virtual void copy_lammps_array(int i, int j) {}; + virtual void copy_lammps_array(int /* i */, int /* j */) {}; protected: diff --git a/lib/atc/PerAtomQuantityLibrary.cpp b/lib/atc/PerAtomQuantityLibrary.cpp index 36f9252451..7f8a9b879a 100644 --- a/lib/atc/PerAtomQuantityLibrary.cpp +++ b/lib/atc/PerAtomQuantityLibrary.cpp @@ -1129,7 +1129,7 @@ namespace ATC { FluctuatingKineticTensor::FluctuatingKineticTensor(ATC_Method * atc, PerAtomQuantity * atomVelocities, PerAtomQuantity * atomMasses, - PerAtomQuantity * atomMeanVelocities, + PerAtomQuantity * /* atomMeanVelocities */, AtomType atomType) : ProtectedAtomQuantity(atc,6,atomType), atomVelocities_(atomVelocities), diff --git a/lib/atc/PerAtomQuantityLibrary.h b/lib/atc/PerAtomQuantityLibrary.h index b3db140f82..0089df7855 100644 --- a/lib/atc/PerAtomQuantityLibrary.h +++ b/lib/atc/PerAtomQuantityLibrary.h @@ -1045,26 +1045,26 @@ namespace ATC { virtual int memory_usage() const {return 0;}; /** packs up data for parallel transfer when atoms change processors */ - virtual int pack_exchange(int i, double *buffer) {return 0;}; + virtual int pack_exchange(int /* i */, double * /* buffer */) {return 0;}; /** unpacks data after parallel transfer when atoms change processors */ - virtual int unpack_exchange(int i, double *buffer) {return 0;}; + virtual int unpack_exchange(int /* i */, double * /* buffer */) {return 0;}; /** packs up data for parallel transfer to ghost atoms on other processors */ - virtual int pack_comm(int index, double *buf, - int pbc_flag, int *pbc) {return 0;}; + virtual int pack_comm(int /* index */, double * /* buf */, + int /* pbc_flag */, int * /* pbc */) {return 0;}; /** unpacks data after parallel transfer to ghost atoms on other processors */ - virtual int unpack_comm(int index, double *buf) {return 0;}; + virtual int unpack_comm(int /* index */, double * /* buf */) {return 0;}; /** returns size of per-atom communication */ virtual int size_comm() const {return 0;}; /** changes size of temperary lammps storage data if transfer is being used */ - virtual void grow_lammps_array(int nmax, const std::string & tag) {}; + virtual void grow_lammps_array(int /* nmax */, const std::string & /* tag */) {}; /** rearrange memory of temporary lammps storage data, called from copy_array */ - virtual void copy_lammps_array(int i, int j) {}; + virtual void copy_lammps_array(int /* i */, int /* j */) {}; protected: diff --git a/lib/atc/PerPairQuantity.cpp b/lib/atc/PerPairQuantity.cpp index 86ad331eca..3632a87aa9 100644 --- a/lib/atc/PerPairQuantity.cpp +++ b/lib/atc/PerPairQuantity.cpp @@ -281,7 +281,6 @@ void BondMatrixKernel::reset(void) const int nNodes = feMesh_->num_nodes_unique(); quantity_.reset(nNodes,nPairs); double lam1,lam2; - std::pair< int,int > pair_jk; int heartbeatFreq = (nNodes <= 10 ? 1 : (int) nNodes / 10); HeartBeat beat("computing bond matrix ",heartbeatFreq); beat.start(); @@ -337,7 +336,6 @@ void BondMatrixPartitionOfUnity::reset(void) const int nodes_per_element = feMesh_->num_nodes_per_element(); Array node_list(nodes_per_element); DENS_VEC shp(nodes_per_element); - std::pair< int,int > pair_jk; int heartbeatFreq = (int) nPairs / 10; HeartBeat beat("computing bond matrix ",heartbeatFreq); beat.start(); diff --git a/lib/atc/PhysicsModel.h b/lib/atc/PhysicsModel.h index ce25174d90..50b327ce0b 100644 --- a/lib/atc/PhysicsModel.h +++ b/lib/atc/PhysicsModel.h @@ -47,7 +47,7 @@ namespace ATC void initialize(void); // set timescale parameters based on a given lengthscale - virtual void set_timescales(const double lengthscale) {}; + virtual void set_timescales(const double /* lengthscale */) {}; /** access number of materials */ int nMaterials(void) const { return materials_.size(); } diff --git a/lib/atc/PoissonSolver.cpp b/lib/atc/PoissonSolver.cpp index b3c077b593..86670ae218 100644 --- a/lib/atc/PoissonSolver.cpp +++ b/lib/atc/PoissonSolver.cpp @@ -71,7 +71,7 @@ PoissonSolver::~PoissonSolver() // Parser // -------------------------------------------------------------------- -bool PoissonSolver::modify(int narg, char **arg) + bool PoissonSolver::modify(int /* narg */, char **arg) { bool match = false; /*! \page man_poisson_solver fix_modify AtC poisson_solver diff --git a/lib/atc/PolynomialSolver.cpp b/lib/atc/PolynomialSolver.cpp index 9088a7eaf3..b498b3b5bb 100644 --- a/lib/atc/PolynomialSolver.cpp +++ b/lib/atc/PolynomialSolver.cpp @@ -104,7 +104,7 @@ namespace ATC { // solve ode with polynomial source : y'n + a_n-1 y'n-1 + ... = b_n x^n +... void integrate_ode(double x, - int na, double * a, double * y0, double * y, int nb, double *b ) + int na, double * a, double * y0, double * y, int nb, double * /* b */ ) { if (na == 2) { // particular diff --git a/lib/atc/SchrodingerSolver.cpp b/lib/atc/SchrodingerSolver.cpp index 92eb1a7a62..d79fa85595 100644 --- a/lib/atc/SchrodingerSolver.cpp +++ b/lib/atc/SchrodingerSolver.cpp @@ -66,7 +66,7 @@ double fermi_dirac(const double E, const double T) M_ = sparseM.dense_copy(); } //----------------------------------------------------- - bool SchrodingerSolver::solve(FIELDS & fields) + bool SchrodingerSolver::solve(FIELDS & /* fields */) { // typedef struct{float real, imag;} COMPLEX; @@ -132,7 +132,7 @@ double fermi_dirac(const double E, const double T) //-------------------------------------------------------- // compute charge density per slice //-------------------------------------------------------- - bool SliceSchrodingerSolver::solve(FIELDS & fields) + bool SliceSchrodingerSolver::solve(FIELDS & /* fields */) { // fields DENS_MAT & psi = (atc_->field(ELECTRON_WAVEFUNCTION)).set_quantity(); @@ -250,7 +250,7 @@ double fermi_dirac(const double E, const double T) { } //---------------------------------------------------------- - bool SchrodingerPoissonManager::modify(int narg, char **arg) + bool SchrodingerPoissonManager::modify(int /* narg */, char **arg) { bool match = false; int argIndx = 0; @@ -350,7 +350,7 @@ double fermi_dirac(const double E, const double T) } //---------------------------------------------------------------------- - void SchrodingerPoissonSolver::solve(FIELDS & rhs, GRAD_FIELD_MATS & fluxes) + void SchrodingerPoissonSolver::solve(FIELDS & rhs, GRAD_FIELD_MATS & /* fluxes */) { if ((atc_->prescribed_data_manager()->all_fixed(ELECTRON_WAVEFUNCTION)) && (atc_->prescribed_data_manager()->all_fixed(ELECTRIC_POTENTIAL))) { @@ -739,7 +739,7 @@ double fermi_dirac(const double E, const double T) if (solver_) delete solver_; } //-------------------------------------------------------------------------- - void GlobalSliceSchrodingerPoissonSolver::solve(FIELDS & rhs, GRAD_FIELD_MATS & fluxes) + void GlobalSliceSchrodingerPoissonSolver::solve(FIELDS & rhs, GRAD_FIELD_MATS & /* fluxes */) { const DENS_MAT & phi = (atc_->fields_[ELECTRIC_POTENTIAL]).quantity(); const DENS_MAT & n = (atc_->fields_[ELECTRON_DENSITY] ).quantity(); diff --git a/lib/atc/SchrodingerSolver.h b/lib/atc/SchrodingerSolver.h index 9b8616b458..e2addc48a3 100644 --- a/lib/atc/SchrodingerSolver.h +++ b/lib/atc/SchrodingerSolver.h @@ -41,7 +41,7 @@ class SchrodingerSolver { virtual ~SchrodingerSolver(){}; /** parser */ - bool modify(int narg, char **arg){ return false;} + bool modify(int /* narg */, char ** /* arg */){ return false;} /** initialize */ void initialize(void); @@ -103,7 +103,7 @@ class SliceSchrodingerSolver : public SchrodingerSolver { virtual ~SliceSchrodingerSolver(){}; /** parser */ - bool modify(int narg, char **arg){return false;} + bool modify(int /* narg */, char ** /* arg */){return false;} /** initialize */ void initialize(void); diff --git a/lib/atc/SparseMatrix-inl.h b/lib/atc/SparseMatrix-inl.h index f70dd0361d..36867ad8de 100644 --- a/lib/atc/SparseMatrix-inl.h +++ b/lib/atc/SparseMatrix-inl.h @@ -498,7 +498,7 @@ TRIPLET SparseMatrix::triplet(INDEX i) const // full reset - completely wipes out all SparseMatrix data, zero is ignored //----------------------------------------------------------------------------- template -void SparseMatrix::reset(INDEX rows, INDEX cols, bool zero) +void SparseMatrix::reset(INDEX rows, INDEX cols, bool /* zero */) { _delete(); _nRows = rows; @@ -545,7 +545,7 @@ void SparseMatrix::reset(const DenseMatrix& D, double TOL) // copy - dangerous: ignores rows & columns //----------------------------------------------------------------------------- template -void SparseMatrix::copy(const T * ptr, INDEX rows, INDEX cols) +void SparseMatrix::copy(const T * /* ptr */, INDEX /* rows */, INDEX /* cols */) { std::cout << "SparseMatrix::copy() has no effect.\n"; throw; diff --git a/lib/atc/SparseVector-inl.h b/lib/atc/SparseVector-inl.h index 204c412d6d..760eb66f58 100644 --- a/lib/atc/SparseVector-inl.h +++ b/lib/atc/SparseVector-inl.h @@ -106,7 +106,7 @@ std::string SparseVector::to_string() const // Indexes the ith component of the vector or returns zero if not found. template -T SparseVector::operator()(INDEX i, INDEX j) const +T SparseVector::operator()(INDEX i, INDEX /* j */) const { STORE::const_iterator it = data_.find(i); if (it == data_.end()) return 0.0; @@ -115,7 +115,7 @@ T SparseVector::operator()(INDEX i, INDEX j) const // Indexes the ith component of the vector or returns zero if not found. template -T& SparseVector::operator()(INDEX i, INDEX j) +T& SparseVector::operator()(INDEX i, INDEX /* j */) { return data_[i]; } @@ -129,7 +129,7 @@ template T SparseVector::operator[](INDEX i) const // Indexes the ith component of the vector or returns zero if not found. template T& SparseVector::operator[](INDEX i) { - return (*this)[i]; + return (*this)(i); } // Returns a pair (index, value) for a nonzero in the vector. @@ -177,7 +177,7 @@ SparseVector& SparseVector::operator=(const SparseVector &c) // Changes the size of the SparseVector template -void SparseVector::resize(INDEX nRows, INDEX nCols, bool copy) +void SparseVector::resize(INDEX nRows, INDEX /* nCols */, bool copy) { length_ = nRows; STORE::iterator it; @@ -202,16 +202,14 @@ void SparseVector::zero() template -void SparseVector::copy(const T* ptr, INDEX nRows, INDEX nCols) +void SparseVector::copy(const T* /* ptr */, INDEX /* nRows */, INDEX /* nCols */) { - } template -void SparseVector::write_restart(FILE *F) const +void SparseVector::write_restart(FILE */* F */) const { - } // writes a stream to a matlab script to recreate this variable diff --git a/lib/atc/SpeciesTimeIntegrator.cpp b/lib/atc/SpeciesTimeIntegrator.cpp index bf9f1a8888..3a196e745a 100644 --- a/lib/atc/SpeciesTimeIntegrator.cpp +++ b/lib/atc/SpeciesTimeIntegrator.cpp @@ -37,7 +37,7 @@ namespace ATC { // modify // parses inputs and modifies state of the filter //-------------------------------------------------------- - bool SpeciesTimeIntegrator::modify(int narg, char **arg) + bool SpeciesTimeIntegrator::modify(int /* narg */, char ** /* arg */) { bool match = false; @@ -185,7 +185,7 @@ namespace ATC { // first time integration computations // before FractionalStep step 2 //-------------------------------------------------------- - void SpeciesTimeIntegratorFractionalStep::pre_final_integrate1(double dt) + void SpeciesTimeIntegratorFractionalStep::pre_final_integrate1(double /* dt */) { // Compute MD contribution to FEM equation @@ -244,7 +244,7 @@ namespace ATC { //-------------------------------------------------------- // pre_initial_integrate1 //-------------------------------------------------------- - void SpeciesTimeIntegratorFractionalStepFiltered::pre_final_integrate1(double dt) + void SpeciesTimeIntegratorFractionalStepFiltered::pre_final_integrate1(double /* dt */) { } diff --git a/lib/atc/Stress.cpp b/lib/atc/Stress.cpp index df329f9faf..906b15986e 100644 --- a/lib/atc/Stress.cpp +++ b/lib/atc/Stress.cpp @@ -62,7 +62,7 @@ void deformation_gradient(const DENS_MAT_VEC &du, INDEX q, MATRIX &F) // E = 1/2 stress*strain for linear elastic models //============================================================================= -void Stress::elastic_energy(const FIELD_MATS &fields, + void Stress::elastic_energy(const FIELD_MATS & /* fields */, const GRAD_FIELD_MATS &gradFields, DENS_MAT &energy) const { @@ -103,7 +103,7 @@ StressLinearElastic::StressLinearElastic(fstream &fileId) // compute the stress at N integration points from the displacement gradient // T_{ij} = 1/2*C_{ijkl}* (u_{k,l} + u_{l,k}) //============================================================================= -void StressLinearElastic::stress(const FIELD_MATS &fields, + void StressLinearElastic::stress(const FIELD_MATS & /* fields */, const GRAD_FIELD_MATS &gradFields, DENS_MAT_VEC &sigma) { @@ -159,7 +159,7 @@ StressCubicElastic::StressCubicElastic(fstream &fileId) // compute the stress at N integration points from the displacement gradient // T_{ij} = 1/2*C_{ijkl}*(u_{k,l} + u_{l,k}) //--------------------------------------------------------------------------- -void StressCubicElastic::stress(const FIELD_MATS &fields, + void StressCubicElastic::stress(const FIELD_MATS & /* fields */, const GRAD_FIELD_MATS &gradFields, DENS_MAT_VEC &sigma) { @@ -200,7 +200,7 @@ void StressCubicElastic::stress(const FIELD_MATS &fields, // = 1/2 (4 c44 (u12^2 + u13^2 + u23^2) + 2 c12 (u11 u22 + u11 u33 + u22 u33) // + c11 (u11^2 + u22^2 + u33^2)) //--------------------------------------------------------------------------- -void StressCubicElastic::elastic_energy(const FIELD_MATS &fields, + void StressCubicElastic::elastic_energy(const FIELD_MATS & /* fields */, const GRAD_FIELD_MATS &gradFields, DENS_MAT &energy) const { diff --git a/lib/atc/Stress.h b/lib/atc/Stress.h index bf40655192..513cdb2d97 100644 --- a/lib/atc/Stress.h +++ b/lib/atc/Stress.h @@ -24,7 +24,7 @@ namespace ATC { virtual ~Stress() {}; virtual void initialize(void){}; //* Returns parameter values, (Nothing uses this). - virtual void parameters(std::map ¶meters) {} + virtual void parameters(std::map & /* parameters */) {} //* Computes stress given a displacement gradient. //* Units: mvv/L^3 (i.e. for units Real: g/(mol ps^2 A^2) ) virtual void stress(const FIELD_MATS &fields, @@ -36,7 +36,7 @@ namespace ATC { const GRAD_FIELD_MATS &gradFields, DENS_MAT &energy) const; //* Returns the material tangent at a given deformation gradient. - virtual void tangent(const MATRIX &F, MATRIX &C) const + virtual void tangent(const MATRIX & /* F */, MATRIX & /* C */) const {throw ATC_Error("Stress::tangent: unimplemented function");} }; @@ -59,7 +59,7 @@ namespace ATC { virtual void elastic_energy(const FIELD_MATS &fields, const GRAD_FIELD_MATS &gradFields, DENS_MAT &energy) const; - virtual void tangent(const MATRIX &F, MATRIX &C) const {C=C_;} + virtual void tangent(const MATRIX & /* F */, MATRIX &C) const {C=C_;} protected: double c11_, c12_, c44_; DENS_MAT C_; diff --git a/lib/atc/ThermalTimeIntegrator.cpp b/lib/atc/ThermalTimeIntegrator.cpp index 8186437bfa..f68f46b01f 100644 --- a/lib/atc/ThermalTimeIntegrator.cpp +++ b/lib/atc/ThermalTimeIntegrator.cpp @@ -28,7 +28,7 @@ namespace ATC { // modify // parses inputs and modifies state of the integrator //-------------------------------------------------------- - bool ThermalTimeIntegrator::modify(int narg, char **arg) + bool ThermalTimeIntegrator::modify(int /* narg */, char **arg) { bool foundMatch = false; int argIndex = 0; @@ -570,7 +570,7 @@ namespace ATC { // compute_temperature_delta //-------------------------------------------------------- void ThermalTimeIntegratorFractionalStep::compute_temperature_delta(const DENS_MAT & atomicEnergyDelta, - double dt) + double /* dt */) { DENS_MAT & myAtomicTemperatureDelta(atomicTemperatureDelta_.set_quantity()); myAtomicTemperatureDelta = nodalAtomicEnergyOld_.quantity() + atomicEnergyDelta; diff --git a/lib/atc/Thermostat.cpp b/lib/atc/Thermostat.cpp index 41312bd851..0ede724371 100644 --- a/lib/atc/Thermostat.cpp +++ b/lib/atc/Thermostat.cpp @@ -483,7 +483,7 @@ namespace ATC { // manages the solution of the // thermostat equations and variables //-------------------------------------------------------- - void ThermostatRescale::compute_thermostat(double dt) + void ThermostatRescale::compute_thermostat(double /* dt */) { // compute right-hand side this->set_rhs(_rhs_); @@ -738,7 +738,7 @@ namespace ATC { // Constructor //-------------------------------------------------------- ThermostatGlcFs::ThermostatGlcFs(AtomicRegulator * thermostat, - int lambdaMaxIterations, + int /* lambdaMaxIterations */, const string & regulatorPrefix) : RegulatorMethod(thermostat,regulatorPrefix), lambdaSolver_(NULL), @@ -1225,7 +1225,7 @@ namespace ATC { // fixed (uncoupled) nodes //-------------------------------------------------------- void ThermostatIntegratorFlux::set_thermostat_rhs(DENS_MAT & rhs, - double dt) + double /* dt */) { // only tested with flux != 0 + ess bc = 0 @@ -1586,7 +1586,7 @@ namespace ATC { //-------------------------------------------------------- void ThermostatIntegratorFixed::add_to_energy(const DENS_MAT & nodalLambdaPower, DENS_MAT & deltaEnergy, - double dt) + double /* dt */) { deltaEnergy.resize(nNodes_,1); @@ -2387,7 +2387,7 @@ namespace ATC { // determines the power exerted by the Hoover // thermostat at each FE node //-------------------------------------------------------- - void ThermostatHooverVerlet::add_to_lambda_power(const DENS_MAT & myLambdaForce, + void ThermostatHooverVerlet::add_to_lambda_power(const DENS_MAT & /* myLambdaForce */, double dt) { _myNodalLambdaPower_ = nodalAtomicHooverLambdaPower_->quantity(); @@ -2593,7 +2593,7 @@ namespace ATC { // determines the power exerted by the Hoover // thermostat at each FE node //-------------------------------------------------------- - void ThermostatHooverVerletFiltered::add_to_lambda_power(const DENS_MAT & myLambdaForce, + void ThermostatHooverVerletFiltered::add_to_lambda_power(const DENS_MAT & /* myLambdaForce */, double dt) { _myNodalLambdaPower_ = nodalAtomicHooverLambdaPower_->quantity(); diff --git a/lib/atc/Thermostat.h b/lib/atc/Thermostat.h index 65dbba7e15..95d2d1162d 100644 --- a/lib/atc/Thermostat.h +++ b/lib/atc/Thermostat.h @@ -128,7 +128,7 @@ namespace ATC { virtual void apply_post_corrector(double dt); /** compute boundary flux, requires thermostat input since it is part of the coupling scheme */ - virtual void compute_boundary_flux(FIELDS & fields) + virtual void compute_boundary_flux(FIELDS & /* fields */) {boundaryFlux_[TEMPERATURE] = 0.;}; /** get data for output */ @@ -540,7 +540,7 @@ namespace ATC { virtual void apply_post_corrector(double dt); /** compute boundary flux, requires thermostat input since it is part of the coupling scheme */ - virtual void compute_boundary_flux(FIELDS & fields) + virtual void compute_boundary_flux(FIELDS & /* fields */) {boundaryFlux_[TEMPERATURE] = 0.;}; /** determine if local shape function matrices are needed */ @@ -917,7 +917,7 @@ namespace ATC { virtual void finish() {}; /** compute boundary flux, requires thermostat input since it is part of the coupling scheme */ - virtual void compute_boundary_flux(FIELDS & fields) + virtual void compute_boundary_flux(FIELDS & /* fields */) {boundaryFlux_[TEMPERATURE] = 0.;}; protected: @@ -1022,7 +1022,7 @@ namespace ATC { virtual void finish() {}; /** compute boundary flux, requires thermostat input since it is part of the coupling scheme */ - virtual void compute_boundary_flux(FIELDS & fields) + virtual void compute_boundary_flux(FIELDS & /* fields */) {boundaryFlux_[TEMPERATURE] = 0.;}; protected: diff --git a/lib/atc/TimeFilter.cpp b/lib/atc/TimeFilter.cpp index cb6aff9beb..08cb64c8fe 100644 --- a/lib/atc/TimeFilter.cpp +++ b/lib/atc/TimeFilter.cpp @@ -40,7 +40,7 @@ namespace ATC { // modify // parses input commands //-------------------------------------------------------- - bool TimeFilterManager::modify(int narg, char ** arg) + bool TimeFilterManager::modify(int /* narg */, char ** arg) { bool foundMatch = false; @@ -210,7 +210,7 @@ namespace ATC { } else if (filterType_ == STEP_FILTER) { newTimeFilter = new TimeFilterStep(*this); - } + } else newTimeFilter = NULL; } else { // default to return base class newTimeFilter = new TimeFilter(*this); diff --git a/lib/atc/TimeFilter.h b/lib/atc/TimeFilter.h index 6f7d65f366..321d9bb8e6 100644 --- a/lib/atc/TimeFilter.h +++ b/lib/atc/TimeFilter.h @@ -143,62 +143,62 @@ namespace ATC { virtual void initialize(){}; /** pre time integration with a target for an initial condition */ - virtual void initialize(const MATRIX & target){initialize();}; + virtual void initialize(const MATRIX & /* target */){initialize();}; /** Step 1: apply first step in a time filter update in the pre integration phase */ - virtual void apply_pre_step1(MATRIX & filteredQuantity, + virtual void apply_pre_step1(MATRIX & /* filteredQuantity */, const MATRIX & unFilteredQuantity, - double dt) + double /* dt */) { TimeFilter::unFilteredQuantityOld_ = unFilteredQuantity;} /** Step 2: apply second step in a time filter update in pre integration phase */ - virtual void apply_pre_step2(MATRIX & filteredQuantity, - const MATRIX & unFilteredQuantity, - double dt) {}; + virtual void apply_pre_step2(MATRIX & /* filteredQuantity */, + const MATRIX & /* unFilteredQuantity */, + double /* dt */) {}; /** Step 3: apply first step in a time filter update in post integration phase */ virtual void apply_post_step1(MATRIX & filteredQuantity, const MATRIX & unFilteredQuantity, - double dt) + double /* dt */) { filteredQuantity = unFilteredQuantity;}; /** Step 4: apply second step in a time filter update in post integration phase */ virtual void apply_post_step2(MATRIX & filteredQuantity, const MATRIX & unFilteredQuantity, - double dt) + double /* dt */) { filteredQuantity = unFilteredQuantity;} /** coefficient multipling unfiltered terms in apply_pre_step1 method */ - virtual double unfiltered_coefficient_pre_s1(double dt){return 0.;}; + virtual double unfiltered_coefficient_pre_s1(double /* dt */){return 0.;}; /** coefficient multipling old filtered terms in apply_pre_step1 method */ - virtual double filtered_coefficient_pre_s1(double dt){return 0.;}; + virtual double filtered_coefficient_pre_s1(double /* dt */){return 0.;}; /** coefficient multipling unfiltered terms in apply_post_step1 method */ - virtual double unfiltered_coefficient_post_s1(double dt){return 0.;}; + virtual double unfiltered_coefficient_post_s1(double /* dt */){return 0.;}; /** coefficient multipling old filtered terms in apply_post_step1 method */ - virtual double filtered_coefficient_post_s1(double dt){return 0.;}; + virtual double filtered_coefficient_post_s1(double /* dt */){return 0.;}; /** coefficient multipling unfiltered terms in apply_pre_step2 method */ - virtual double unfiltered_coefficient_pre_s2(double dt){return 0.;}; + virtual double unfiltered_coefficient_pre_s2(double /* dt */){return 0.;}; /** coefficient multipling old filtered terms in apply_pre_step2 method */ - virtual double filtered_coefficient_pre_s2(double dt){return 0.;}; + virtual double filtered_coefficient_pre_s2(double /* dt */){return 0.;}; /** coefficient multipling unfiltered terms in apply_post_step2 method */ - virtual double unfiltered_coefficient_post_s2(double dt){return 0.;}; + virtual double unfiltered_coefficient_post_s2(double /* dt */){return 0.;}; /** coefficient multipling old filtered terms in apply_post_step2 method */ - virtual double filtered_coefficient_post_s2(double dt){return 0.;}; + virtual double filtered_coefficient_post_s2(double /* dt */){return 0.;}; /** rate of filtered quantity to be called in post integration phase */ virtual void rate(MATRIX & rate, - const MATRIX & filteredQuantity, + const MATRIX & /* filteredQuantity */, const MATRIX & unFilteredQuantity, double dt = 0.0) { rate = 1/dt*(unFilteredQuantity - TimeFilter::unFilteredQuantityOld_);}; @@ -243,30 +243,36 @@ namespace ATC { // destructor virtual ~TimeFilterExponential(){}; /** apply first step in a time filter update in the pre integration phase */ - virtual void apply_pre_step1(MATRIX & filteredQuantity, - const MATRIX & unFilteredQuantity, - double dt) {}; + virtual void apply_pre_step1(MATRIX & /* filteredQuantity */, + const MATRIX & /* unFilteredQuantity */, + double /* dt */) {}; /** apply second step in a time filter update in pre integration phase */ - virtual void apply_pre_step2(MATRIX & filteredQuantity, - const MATRIX & unFilteredQuantity, - double dt) {}; + virtual void apply_pre_step2(MATRIX & /* filteredQuantity */, + const MATRIX & /* unFilteredQuantity */, + double /* dt */) {}; /** apply first step in a time filter update in post integration phase */ - virtual void apply_post_step1(MATRIX & filteredQuantity, - const MATRIX & unFilteredQuantity, - double dt) {}; + virtual void apply_post_step1(MATRIX & /* filteredQuantity */, + const MATRIX & /* unFilteredQuantity */, + double /* dt */) {}; /** apply second step in a time filter update in post integration phase */ - virtual void apply_post_step2(MATRIX & filteredQuantity, - const MATRIX & unFilteredQuantity, - double dt) {}; + virtual void apply_post_step2(MATRIX & /* filteredQuantity */, + const MATRIX & /* unFilteredQuantity */, + double /* dt */) {}; /** time rate of filtered quantity */ virtual void rate(MATRIX & rate, - const MATRIX & filteredQuantity, - const MATRIX & unfilteredQuantity, - double dt = 0) + const MATRIX & filteredQuantity, + const MATRIX & unfilteredQuantity, + double /* dt */) + { double tau = TimeFilter::filterScale_; + rate = 1/tau*(unfilteredQuantity - filteredQuantity); }; + + virtual void rate(MATRIX & rate, + const MATRIX & filteredQuantity, + const MATRIX & unfilteredQuantity) { double tau = TimeFilter::filterScale_; rate = 1/tau*(unfilteredQuantity - filteredQuantity); }; @@ -702,19 +708,19 @@ namespace ATC { virtual void initialize(const MATRIX & target); /** apply first step in a time filter update in the pre integration phase */ - virtual void apply_pre_step1(MATRIX & filteredQuantity, - const MATRIX & unFilteredQuantity, - double dt) {}; + virtual void apply_pre_step1(MATRIX & /* filteredQuantity */, + const MATRIX & /* unFilteredQuantity */, + double /* dt */) {}; /** apply second step in a time filter update in pre integration phase */ - virtual void apply_pre_step2(MATRIX & filteredQuantity, - const MATRIX & unFilteredQuantity, - double dt) {}; + virtual void apply_pre_step2(MATRIX & /* filteredQuantity */, + const MATRIX & /* unFilteredQuantity */, + double /* dt */) {}; /** apply first step in a time filter update in post integration phase */ - virtual void apply_post_step1(MATRIX & filteredQuantity, - const MATRIX & unFilteredQuantity, - double dt) {}; + virtual void apply_post_step1(MATRIX & /* filteredQuantity */, + const MATRIX & /* unFilteredQuantity */, + double /* dt */) {}; /** apply second step in a time filter update in post integration phase */ virtual void apply_post_step2(MATRIX & filteredQuantity, @@ -726,9 +732,14 @@ namespace ATC { /** time rate of filtered quantity */ virtual void rate(MATRIX & rate, - const MATRIX & filteredQuantity, - const MATRIX & unfilteredQuantity, - double dt = 0) + const MATRIX & filteredQuantity, + const MATRIX & unfilteredQuantity, + double /* dt */) + { rate = 1/elapsedTime_*(unfilteredQuantity - filteredQuantity); } + + virtual void rate(MATRIX & rate, + const MATRIX & filteredQuantity, + const MATRIX & unfilteredQuantity) { rate = 1/elapsedTime_*(unfilteredQuantity - filteredQuantity); } protected: diff --git a/lib/atc/TimeIntegrator.h b/lib/atc/TimeIntegrator.h index 2753386d06..ceeb7610fb 100644 --- a/lib/atc/TimeIntegrator.h +++ b/lib/atc/TimeIntegrator.h @@ -31,13 +31,13 @@ namespace ATC { virtual void construct_transfers(){}; /** Predictor phase, Verlet first step for velocity */ - virtual void init_integrate_velocity(double dt){}; + virtual void init_integrate_velocity(double /* dt */){}; /** Predictor phase, Verlet first step for position */ - virtual void init_integrate_position(double dt){}; + virtual void init_integrate_position(double /* dt */){}; /** Corrector phase, Verlet second step for velocity */ - virtual void final_integrate(double dt){}; + virtual void final_integrate(double /* dt */){}; }; @@ -128,7 +128,7 @@ namespace ATC { virtual ~TimeIntegrator(); /** parser/modifier */ - virtual bool modify(int narg, char **arg){return false;}; + virtual bool modify(int /* narg */, char ** /* arg */){return false;}; /** create objects to implement requested numerical method */ virtual void construct_methods() = 0; @@ -251,26 +251,26 @@ namespace ATC { // time step methods, corresponding to ATC_Coupling and TimeIntegrator /** first part of pre_initial_integrate */ - virtual void pre_initial_integrate1(double dt){}; + virtual void pre_initial_integrate1(double /* dt */){}; /** second part of pre_initial_integrate */ - virtual void pre_initial_integrate2(double dt){}; + virtual void pre_initial_integrate2(double /* dt */){}; /** first part of post_initial_integrate */ - virtual void post_initial_integrate1(double dt){}; + virtual void post_initial_integrate1(double /* dt */){}; /** second part of post_initial_integrate */ - virtual void post_initial_integrate2(double dt){}; + virtual void post_initial_integrate2(double /* dt */){}; /** first part of pre_final_integrate */ - virtual void pre_final_integrate1(double dt){}; + virtual void pre_final_integrate1(double /* dt */){}; /** second part of pre_final_integrate */ - virtual void pre_final_integrate2(double dt){}; + virtual void pre_final_integrate2(double /* dt */){}; /** first part of post_final_integrate */ - virtual void post_final_integrate1(double dt){}; + virtual void post_final_integrate1(double /* dt */){}; /** second part of post_final_integrate */ - virtual void post_final_integrate2(double dt){}; + virtual void post_final_integrate2(double /* dt */){}; /** third part of post_final_integrate */ - virtual void post_final_integrate3(double dt){}; + virtual void post_final_integrate3(double /* dt */){}; /** checks to see if first RHS computation is needed */ virtual bool has_final_predictor() {return false;}; @@ -282,9 +282,9 @@ namespace ATC { /** post processing step */ virtual void post_process(){}; /** add output data */ - virtual void output(OUTPUT_LIST & outputData){}; + virtual void output(OUTPUT_LIST & /* outputData */){}; /** pack persistent fields */ - virtual void pack_fields(RESTART_LIST & data){}; + virtual void pack_fields(RESTART_LIST & /* data */){}; /** finalize any states */ virtual void finish(){}; diff --git a/lib/atc/TransferLibrary.cpp b/lib/atc/TransferLibrary.cpp index a6bba5ca23..d0db0076d7 100644 --- a/lib/atc/TransferLibrary.cpp +++ b/lib/atc/TransferLibrary.cpp @@ -705,7 +705,7 @@ namespace ATC { //-------------------------------------------------------- // Constructor //-------------------------------------------------------- - ReducedSparseMatrix::ReducedSparseMatrix(ATC_Method * atc, + ReducedSparseMatrix::ReducedSparseMatrix(ATC_Method * /* atc */, SPAR_MAN * source, LargeToSmallAtomMap * map) : SparseMatrixTransfer(), @@ -782,7 +782,7 @@ namespace ATC { //-------------------------------------------------------- // Constructor //-------------------------------------------------------- - RowMappedSparseMatrixVector::RowMappedSparseMatrixVector(ATC_Method * atc, + RowMappedSparseMatrixVector::RowMappedSparseMatrixVector(ATC_Method * /* atc */, VectorDependencyManager * source, LargeToSmallAtomMap * map) : VectorTransfer(), @@ -846,7 +846,7 @@ namespace ATC { //-------------------------------------------------------- // Constructor //-------------------------------------------------------- - MappedDiagonalMatrix::MappedDiagonalMatrix(ATC_Method * atc, + MappedDiagonalMatrix::MappedDiagonalMatrix(ATC_Method * /* atc */, DIAG_MAN * source, LargeToSmallAtomMap * map) : DiagonalMatrixTransfer(), @@ -892,7 +892,7 @@ namespace ATC { //-------------------------------------------------------- // Constructor //-------------------------------------------------------- - MappedQuantity::MappedQuantity(ATC_Method * atc, + MappedQuantity::MappedQuantity(ATC_Method * /* atc */, DENS_MAN * source, LargeToSmallMap * map) : DenseMatrixTransfer(), diff --git a/lib/atc/TransferOperator.cpp b/lib/atc/TransferOperator.cpp index efa4bc1da2..ab91141c6a 100644 --- a/lib/atc/TransferOperator.cpp +++ b/lib/atc/TransferOperator.cpp @@ -868,7 +868,7 @@ namespace ATC { //-------------------------------------------------------- // Constructor //-------------------------------------------------------- - MatToGradBySparse::MatToGradBySparse(ATC_Method * atc, + MatToGradBySparse::MatToGradBySparse(ATC_Method * /* atc */, DENS_MAN * source, VectorDependencyManager * gradientMatrices) : MatToMatTransfer(source), diff --git a/lib/atc/TransferOperator.h b/lib/atc/TransferOperator.h index 333e8d2a69..0ab92805be 100644 --- a/lib/atc/TransferOperator.h +++ b/lib/atc/TransferOperator.h @@ -42,43 +42,43 @@ namespace ATC { /** sets the quantity to a given value */ - virtual void operator=(const DenseMatrix & target) + virtual void operator=(const DenseMatrix & /* target */) {throw ATC_Error("DenseMatrixTransfer::set_quantity - Cannot modify transfer-based matrices");}; /** sets the quantity to a given constant value */ - virtual void operator=(const T & target) + virtual void operator=(const T & /* target */) {throw ATC_Error("DenseMatrixTransfer::operator= - Cannot modify transfer-based matrices");}; /** adds the given data to the Lammps quantity */ - virtual void operator+=(const DenseMatrix & addition) + virtual void operator+=(const DenseMatrix & /* addition */) {throw ATC_Error("DenseMatrixTransfer::operator+= - Cannot modify transfer-based matrices");}; /** adds the scalar data to the Lammps quantity for AtC atoms */ - virtual void operator+=(T addition) + virtual void operator+=(T /* addition */) {throw ATC_Error("DenseMatrixTransfer::operator+= - Cannot modify transfer-based matrices");}; /** subtracts the given data from the Lammps quantity */ - virtual void operator-=(const DenseMatrix & subtraction) + virtual void operator-=(const DenseMatrix & /* subtraction */) {throw ATC_Error("DenseMatrixTransfer::operator-= - Cannot modify transfer-based matrices");}; /** subtracts the scalar data from the Lammps quantity for AtC atoms */ - virtual void operator-=(T subtraction) + virtual void operator-=(T /* subtraction */) {throw ATC_Error("DenseMatrixTransfer::operator-= - Cannot modify transfer-based matrices");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(const DenseMatrix & multiplier) + virtual void operator*=(const DenseMatrix & /* multiplier */) {throw ATC_Error("DenseMatrixTransfer::operator*= - Cannot modify transfer-based matrices");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(T multiplier) + virtual void operator*=(T /* multiplier */) {throw ATC_Error("DenseMatrixTransfer::operator*= - Cannot modify transfer-based matrices");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(const DenseMatrix & divisor) + virtual void operator/=(const DenseMatrix & /* divisor */) {throw ATC_Error("DenseMatrixTransfer::operator/= - Cannot modify transfer-based matrices");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(T divisor) + virtual void operator/=(T /* divisor */) {throw ATC_Error("DenseMatrixTransfer::operator/= - Cannot modify transfer-based matrices");}; protected: @@ -113,43 +113,43 @@ namespace ATC { /** sets the quantity to a given value */ - virtual void operator=(const SparseMatrix & target) + virtual void operator=(const SparseMatrix & /* target */) {throw ATC_Error("SparseMatrixTransfer::set_quantity - Cannot modify transfer-based matrices");}; /** sets the quantity to a given constant value */ - virtual void operator=(const T & target) + virtual void operator=(const T & /* target */) {throw ATC_Error("SparseMatrixTransfer::operator= - Cannot modify transfer-based matrices");}; /** adds the given data to the Lammps quantity */ - virtual void operator+=(const SparseMatrix & addition) + virtual void operator+=(const SparseMatrix & /* addition */) {throw ATC_Error("SparseMatrixTransfer::operator+= - Cannot modify transfer-based matrices");}; /** adds the scalar data to the Lammps quantity for AtC atoms */ - virtual void operator+=(T addition) + virtual void operator+=(T /* addition */) {throw ATC_Error("SparseMatrixTransfer::operator+= - Cannot modify transfer-based matrices");}; /** subtracts the given data from the Lammps quantity */ - virtual void operator-=(const SparseMatrix & subtraction) + virtual void operator-=(const SparseMatrix & /* subtraction */) {throw ATC_Error("SparseMatrixTransfer::operator-= - Cannot modify transfer-based matrices");}; /** subtracts the scalar data from the Lammps quantity for AtC atoms */ - virtual void operator-=(T subtraction) + virtual void operator-=(T /* subtraction */) {throw ATC_Error("SparseMatrixTransfer::operator-= - Cannot modify transfer-based matrices");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(const SparseMatrix & multiplier) + virtual void operator*=(const SparseMatrix & /* multiplier */) {throw ATC_Error("SparseMatrixTransfer::operator*= - Cannot modify transfer-based matrices");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(T multiplier) + virtual void operator*=(T /* multiplier */) {throw ATC_Error("SparseMatrixTransfer::operator*= - Cannot modify transfer-based matrices");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(const SparseMatrix & divisor) + virtual void operator/=(const SparseMatrix & /* divisor */) {throw ATC_Error("SparseMatrixTransfer::operator/= - Cannot modify transfer-based matrices");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(T divisor) + virtual void operator/=(T /* divisor */) {throw ATC_Error("SparseMatrixTransfer::operator/= - Cannot modify transfer-based matrices");}; protected: @@ -184,43 +184,43 @@ namespace ATC { /** sets the quantity to a given value */ - virtual void operator=(const DiagonalMatrix & target) + virtual void operator=(const DiagonalMatrix & /* target */) {throw ATC_Error("DiagonalMatrixTransfer::set_quantity - Cannot modify transfer-based matrices");}; /** sets the quantity to a given constant value */ - virtual void operator=(const T & target) + virtual void operator=(const T & /* target */) {throw ATC_Error("DiagonalMatrixTransfer::operator= - Cannot modify transfer-based matrices");}; /** adds the given data to the Lammps quantity */ - virtual void operator+=(const DiagonalMatrix & addition) + virtual void operator+=(const DiagonalMatrix & /* addition */) {throw ATC_Error("DiagonalMatrixTransfer::operator+= - Cannot modify transfer-based matrices");}; /** adds the scalar data to the Lammps quantity for AtC atoms */ - virtual void operator+=(T addition) + virtual void operator+=(T /* addition */) {throw ATC_Error("DiagonalMatrixTransfer::operator+= - Cannot modify transfer-based matrices");}; /** subtracts the given data from the Lammps quantity */ - virtual void operator-=(const DiagonalMatrix & subtraction) + virtual void operator-=(const DiagonalMatrix & /* subtraction */) {throw ATC_Error("DiagonalMatrixTransfer::operator-= - Cannot modify transfer-based matrices");}; /** subtracts the scalar data from the Lammps quantity for AtC atoms */ - virtual void operator-=(T subtraction) + virtual void operator-=(T /* subtraction */) {throw ATC_Error("DiagonalMatrixTransfer::operator-= - Cannot modify transfer-based matrices");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(const DiagonalMatrix & multiplier) + virtual void operator*=(const DiagonalMatrix & /* multiplier */) {throw ATC_Error("DiagonalMatrixTransfer::operator*= - Cannot modify transfer-based matrices");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator*=(T multiplier) + virtual void operator*=(T /* multiplier */) {throw ATC_Error("DiagonalMatrixTransfer::operator*= - Cannot modify transfer-based matrices");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(const DiagonalMatrix & divisor) + virtual void operator/=(const DiagonalMatrix & /* divisor */) {throw ATC_Error("DiagonalMatrixTransfer::operator/= - Cannot modify transfer-based matrices");}; /** multiples the Lammps quantity by the given data, input is indexed in AtC atom counts */ - virtual void operator/=(T divisor) + virtual void operator/=(T /* divisor */) {throw ATC_Error("DiagonalMatrixTransfer::operator/= - Cannot modify transfer-based matrices");}; protected: diff --git a/lib/atc/Utility.h b/lib/atc/Utility.h index d975d4804a..2c0ea7270f 100644 --- a/lib/atc/Utility.h +++ b/lib/atc/Utility.h @@ -59,10 +59,10 @@ namespace ATC_Utility return ( (dblL > dblR) || ((dblL <= (dblR + \ std::numeric_limits::epsilon() * \ - tolMult * std::max(abs(dblL), abs(dblR)))) && + tolMult * std::max(fabs(dblL), fabs(dblR)))) && (dblR <= (dblL + \ std::numeric_limits::epsilon() * \ - tolMult * std::max(abs(dblL), abs(dblR)))))); + tolMult * std::max(fabs(dblL), fabs(dblR)))))); } inline double tolerance(double x, double tol = parsetol_) { diff --git a/lib/atc/Vector.h b/lib/atc/Vector.h index ff04b0720d..884a080d7d 100644 --- a/lib/atc/Vector.h +++ b/lib/atc/Vector.h @@ -61,7 +61,7 @@ public: //* performs a matrix-vector multiply with default naive implementation template void MultMv(const Matrix &A, const Vector &v, DenseVector &c, - const bool At, T a, T b) + const bool At, T /* a */, T b) { const INDEX sA[2] = {A.nRows(), A.nCols()}; // m is sA[At] k is sA[!At] const INDEX M=sA[At], K=sA[!At]; diff --git a/lib/atc/ViscousStress.cpp b/lib/atc/ViscousStress.cpp index 4053cf6cb7..305769af68 100644 --- a/lib/atc/ViscousStress.cpp +++ b/lib/atc/ViscousStress.cpp @@ -34,7 +34,7 @@ ViscousStressConstant::ViscousStressConstant(fstream &fileId) // compute the stress at N integration points from the velocity gradients // T_{ij} = viscosity * du_i/dx_j //============================================================================= -void ViscousStressConstant::viscous_stress(const FIELD_MATS &fields, + void ViscousStressConstant::viscous_stress(const FIELD_MATS & /* fields */, const GRAD_FIELD_MATS &gradFields, DENS_MAT_VEC &sigma) { diff --git a/lib/atc/ViscousStress.h b/lib/atc/ViscousStress.h index d9da270452..1636aa5bc3 100644 --- a/lib/atc/ViscousStress.h +++ b/lib/atc/ViscousStress.h @@ -22,17 +22,17 @@ namespace ATC { virtual ~ViscousStress() {}; virtual void initialize(void){}; //* Returns parameter values, (Nothing uses this). - virtual void parameters(std::map ¶meters) {} + virtual void parameters(std::map & /* parameters */) {} //* Computes viscous stress given a strain rate tensor. //* Units: mvv/L^3 (i.e. for units Real: g/(mol ps^2 A^2) ) virtual void viscous_stress(const FIELD_MATS &fields, const GRAD_FIELD_MATS &gradFields, DENS_MAT_VEC &stress)=0; - virtual void viscosity(const FIELD_MATS & fields, - DENS_MAT & coefs) const + virtual void viscosity(const FIELD_MATS & /* fields */, + DENS_MAT & /* coefs */) const {throw ATC_Error("ViscousStress::viscosity: unimplemented function");} //* Returns the derivative of the stress tensor for a given strain-rate tensor. - virtual void tangent(const MATRIX &F, MATRIX &C) const + virtual void tangent(const MATRIX & /* F */, MATRIX & /* C */) const {throw ATC_Error("ViscousStress::tangent: unimplemented function");} }; diff --git a/lib/atc/WeakEquation.h b/lib/atc/WeakEquation.h index 84f2b5bb48..bf349a2a53 100644 --- a/lib/atc/WeakEquation.h +++ b/lib/atc/WeakEquation.h @@ -32,52 +32,52 @@ class WeakEquation { /** integrand that used to form the energy */ virtual bool has_E_integrand(void) const {return false;} - virtual void E_integrand(const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, - const Material * material, - DENS_MAT &energy ) const {}; + virtual void E_integrand(const FIELD_MATS & /* fields */, + const GRAD_FIELD_MATS & /* grad_fields */, + const Material * /* material */, + DENS_MAT & /* energy */ ) const {}; /** density that used to form the mass matrix */ virtual bool has_M_integrand(void) const {return false;} - virtual void M_integrand(const FIELD_MATS &fields, - const Material * material, - DENS_MAT &density ) const {}; + virtual void M_integrand(const FIELD_MATS & /* fields */, + const Material * /* material */, + DENS_MAT & /* density */ ) const {}; /** flux that is integrated with B = Grad N as its weight */ virtual bool has_B_integrand(void) const {return false;} - virtual void B_integrand(const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, - const Material * material, - DENS_MAT_VEC &flux) const {}; + virtual void B_integrand(const FIELD_MATS & /* fields */, + const GRAD_FIELD_MATS & /* grad_fields */, + const Material * /* material */, + DENS_MAT_VEC & /* flux */) const {}; /** flux that is integrated with N as its weight */ virtual bool has_N_integrand(void) const {return false;} // N_integrand bool is for masking in FE_Engine - virtual bool N_integrand(const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, - const Material * material, - DENS_MAT &flux) const {return false;}; + virtual bool N_integrand(const FIELD_MATS & /* fields */, + const GRAD_FIELD_MATS & /* grad_fields */, + const Material * /* material */, + DENS_MAT & /* flux */) const {return false;}; /** stiffness matrix */ // linear - virtual void BB_tangent_coefficients(const FieldName field, - const Material * material, - DENS_MAT &coefs) const {}; - virtual void NN_tangent_coefficients(const FieldName field, - const Material * material, - DENS_MAT &coefs) const {}; + virtual void BB_tangent_coefficients(const FieldName /* field */, + const Material * /* material */, + DENS_MAT & /* coefs */) const {}; + virtual void NN_tangent_coefficients(const FieldName /* field */, + const Material * /* material */, + DENS_MAT & /* coefs */) const {}; // non-linear virtual bool has_BB_tangent_coefficients(void) const {return false;} - virtual void BB_tangent_coefficients(const FieldName field, - const FIELD_MATS &fields, - const Material * material, - DENS_MAT &coefs) const {}; + virtual void BB_tangent_coefficients(const FieldName /* field */, + const FIELD_MATS & /* fields */, + const Material * /* material */, + DENS_MAT & /* coefs */) const {}; virtual bool has_NN_tangent_coefficients(void) const {return false;} - virtual void NN_tangent_coefficients(const FieldName field, - const FIELD_MATS &fields, - const Material * material, - DENS_MAT &coefs) const {}; + virtual void NN_tangent_coefficients(const FieldName /* field */, + const FIELD_MATS & /* fields */, + const Material * /* material */, + DENS_MAT & /* coefs */) const {}; /** type of equation */ PDE_Type type(void) const {return type_;} diff --git a/lib/atc/WeakEquationChargeDiffusion.cpp b/lib/atc/WeakEquationChargeDiffusion.cpp index 05152579fc..6593e90622 100644 --- a/lib/atc/WeakEquationChargeDiffusion.cpp +++ b/lib/atc/WeakEquationChargeDiffusion.cpp @@ -26,7 +26,7 @@ WeakEquationChargeDiffusion::~WeakEquationChargeDiffusion(void) //--------------------------------------------------------------------- void WeakEquationChargeDiffusion::M_integrand( const FIELD_MATS &fields, - const Material * material, + const Material * /* material */, DENS_MAT & capacity ) const { FIELD_MATS::const_iterator rhoField = fields.find(CHARGE_DENSITY); diff --git a/lib/atc/WeakEquationDiffusion.cpp b/lib/atc/WeakEquationDiffusion.cpp index 1af7d2f7f3..5470d30b1b 100644 --- a/lib/atc/WeakEquationDiffusion.cpp +++ b/lib/atc/WeakEquationDiffusion.cpp @@ -26,7 +26,7 @@ WeakEquationDiffusion::~WeakEquationDiffusion(void) //--------------------------------------------------------------------- void WeakEquationDiffusion::M_integrand( const FIELD_MATS &fields, - const Material * material, + const Material * /* material */, DENS_MAT & capacity ) const { FIELD_MATS::const_iterator rhoField = fields.find(SPECIES_CONCENTRATION); @@ -38,10 +38,10 @@ void WeakEquationDiffusion::M_integrand( // compute flux //-------------------------------------------------------------- void WeakEquationDiffusion::B_integrand( - const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, - const Material * material, - DENS_MAT_VEC &flux) const + const FIELD_MATS & /* fields */, + const GRAD_FIELD_MATS & /* grad_fields */, + const Material * /* material */, + DENS_MAT_VEC & /* flux */) const { // material->diffusion_flux(fields, grad_fields, flux[SPECIES_CONCENTRATION]); } diff --git a/lib/atc/WeakEquationElectronContinuity.cpp b/lib/atc/WeakEquationElectronContinuity.cpp index 3b2a18b0f2..193da6e2c7 100644 --- a/lib/atc/WeakEquationElectronContinuity.cpp +++ b/lib/atc/WeakEquationElectronContinuity.cpp @@ -24,7 +24,7 @@ WeakEquationElectronContinuity::~WeakEquationElectronContinuity(void) //--------------------------------------------------------------------- void WeakEquationElectronContinuity::M_integrand( const FIELD_MATS &fields, - const Material * material, + const Material * /* material */, DENS_MAT & density ) const { FIELD_MATS::const_iterator nField = fields.find(ELECTRON_DENSITY); @@ -72,7 +72,7 @@ WeakEquationElectronEquilibrium::~WeakEquationElectronEquilibrium(void) //--------------------------------------------------------------------- void WeakEquationElectronEquilibrium::M_integrand( const FIELD_MATS &fields, - const Material * material, + const Material * /* material */, DENS_MAT & density ) const { FIELD_MATS::const_iterator nField = fields.find(ELECTRON_DENSITY); @@ -85,7 +85,7 @@ void WeakEquationElectronEquilibrium::M_integrand( bool WeakEquationElectronEquilibrium::N_integrand( const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, + const GRAD_FIELD_MATS & /* grad_fields */, const Material * material, DENS_MAT &flux) const { diff --git a/lib/atc/WeakEquationElectronMomentum.cpp b/lib/atc/WeakEquationElectronMomentum.cpp index 37484f61d5..c4728c7bd5 100644 --- a/lib/atc/WeakEquationElectronMomentum.cpp +++ b/lib/atc/WeakEquationElectronMomentum.cpp @@ -79,7 +79,7 @@ void WeakEquationElectronMomentum::M_integrand( //-------------------------------------------------------------- void WeakEquationElectronMomentum::B_integrand( const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, + const GRAD_FIELD_MATS & /* grad_fields */, const Material * material, DENS_MAT_VEC &flux) const { diff --git a/lib/atc/WeakEquationElectronMomentum.h b/lib/atc/WeakEquationElectronMomentum.h index a3bc62bef7..0010b012cd 100644 --- a/lib/atc/WeakEquationElectronMomentum.h +++ b/lib/atc/WeakEquationElectronMomentum.h @@ -78,10 +78,10 @@ namespace ATC{ /** flux that is integrated with grad N as its weight */ virtual bool has_B_integrand(void) const {return false;} - virtual void B_integrand(const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, - const Material * material, - DENS_MAT_VEC &flux) const {}; + virtual void B_integrand(const FIELD_MATS & /* fields */, + const GRAD_FIELD_MATS & /* grad_fields */, + const Material * /* material */, + DENS_MAT_VEC &/* flux */) const {}; /** flux that is integrated with N as its weight */ virtual bool has_N_integrand(void) const {return true;} diff --git a/lib/atc/WeakEquationElectronTemperature.cpp b/lib/atc/WeakEquationElectronTemperature.cpp index 97a21628d8..72315dd1e6 100644 --- a/lib/atc/WeakEquationElectronTemperature.cpp +++ b/lib/atc/WeakEquationElectronTemperature.cpp @@ -26,7 +26,7 @@ WeakEquationElectronTemperature::~WeakEquationElectronTemperature(void) //--------------------------------------------------------------------- void WeakEquationElectronTemperature::E_integrand( const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, + const GRAD_FIELD_MATS & /* grad_fields */, const Material * material, DENS_MAT & energy ) const { @@ -61,7 +61,7 @@ void WeakEquationElectronTemperature::B_integrand( //--------------------------------------------------------------------- bool WeakEquationElectronTemperature::N_integrand( const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, + const GRAD_FIELD_MATS & /* grad_fields */, const Material * material, DENS_MAT &flux) const { diff --git a/lib/atc/WeakEquationMassDiffusion.cpp b/lib/atc/WeakEquationMassDiffusion.cpp index 5e4445442b..47ca01bbe4 100644 --- a/lib/atc/WeakEquationMassDiffusion.cpp +++ b/lib/atc/WeakEquationMassDiffusion.cpp @@ -26,7 +26,7 @@ WeakEquationMassDiffusion::~WeakEquationMassDiffusion(void) //--------------------------------------------------------------------- void WeakEquationMassDiffusion::M_integrand( const FIELD_MATS &fields, - const Material * material, + const Material * /* material */, DENS_MAT & capacity ) const { FIELD_MATS::const_iterator dField = fields.find(MASS_DENSITY); @@ -38,10 +38,10 @@ void WeakEquationMassDiffusion::M_integrand( // compute flux //-------------------------------------------------------------- void WeakEquationMassDiffusion::B_integrand( - const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, - const Material * material, - DENS_MAT_VEC &flux) const + const FIELD_MATS & /* fields */, + const GRAD_FIELD_MATS & /* grad_fields */, + const Material * /* material */, + DENS_MAT_VEC & /* flux */) const { // material->mass_flux(fields, grad_fields, flux[MASS_DENSITY]); } diff --git a/lib/atc/WeakEquationMomentum.cpp b/lib/atc/WeakEquationMomentum.cpp index 04e52b6c9c..39400d3167 100644 --- a/lib/atc/WeakEquationMomentum.cpp +++ b/lib/atc/WeakEquationMomentum.cpp @@ -45,7 +45,7 @@ void WeakEquationMomentum::B_integrand( //-------------------------------------------------------------- bool WeakEquationMomentum::N_integrand( const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, + const GRAD_FIELD_MATS & /* grad_fields */, const Material * material, DENS_MAT &flux) const { @@ -137,7 +137,7 @@ void WeakEquationMomentumDiffusion::B_integrand( //--------------------------------------------------------------------- void WeakEquationMomentumDiffusion::BB_tangent_coefficients( - const FieldName field, + const FieldName /* field */, const FIELD_MATS &fields, const Material* material, DENS_MAT &coefs) const @@ -148,7 +148,7 @@ void WeakEquationMomentumDiffusion::BB_tangent_coefficients( //-------------------------------------------------------------- bool WeakEquationMomentumDiffusion::N_integrand( const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, + const GRAD_FIELD_MATS & /* grad_fields */, const Material * material, DENS_MAT &flux) const { diff --git a/lib/atc/WeakEquationPhononTemperature.cpp b/lib/atc/WeakEquationPhononTemperature.cpp index aef1cd4c53..fe1ac894bd 100644 --- a/lib/atc/WeakEquationPhononTemperature.cpp +++ b/lib/atc/WeakEquationPhononTemperature.cpp @@ -26,7 +26,7 @@ WeakEquationPhononTemperature::~WeakEquationPhononTemperature(void) //--------------------------------------------------------------------- void WeakEquationPhononTemperature::E_integrand( const FIELD_MATS &fields, - const GRAD_FIELD_MATS &gradFields, + const GRAD_FIELD_MATS & /* gradFields */, const Material * material, DENS_MAT &energy) const { diff --git a/lib/atc/WeakEquationPoisson.cpp b/lib/atc/WeakEquationPoisson.cpp index 02e8655dc0..4440c02bd3 100644 --- a/lib/atc/WeakEquationPoisson.cpp +++ b/lib/atc/WeakEquationPoisson.cpp @@ -36,7 +36,7 @@ void WeakEquationPoisson::B_integrand( //--------------------------------------------------------------------- void WeakEquationPoisson::BB_tangent_coefficients( - const FieldName field, + const FieldName /* field */, const FIELD_MATS &fields, const Material* material, DENS_MAT &coefs) const @@ -47,7 +47,7 @@ void WeakEquationPoisson::BB_tangent_coefficients( //--------------------------------------------------------------------- bool WeakEquationPoisson::N_integrand( const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, + const GRAD_FIELD_MATS & /* grad_fields */, const Material * material, DENS_MAT &flux) const { @@ -56,7 +56,7 @@ bool WeakEquationPoisson::N_integrand( //--------------------------------------------------------------------- void WeakEquationPoisson::NN_tangent_coefficients( - const FieldName field, + const FieldName /* field */, const FIELD_MATS &fields, const Material* material, DENS_MAT &coefs) const @@ -78,8 +78,8 @@ WeakEquationPoissonConstantRHS::WeakEquationPoissonConstantRHS() //--------------------------------------------------------------------- bool WeakEquationPoissonConstantRHS::N_integrand( const FIELD_MATS &fields, - const GRAD_FIELD_MATS &grad_fields, - const Material * material, + const GRAD_FIELD_MATS & /* grad_fields */, + const Material * /* material */, DENS_MAT &flux) const { diff --git a/lib/atc/WeakEquationPoisson.h b/lib/atc/WeakEquationPoisson.h index 667034525d..b004b350ce 100644 --- a/lib/atc/WeakEquationPoisson.h +++ b/lib/atc/WeakEquationPoisson.h @@ -98,10 +98,10 @@ class WeakEquationPoissonConstantRHS : public WeakEquationPoisson { /** rhs is constant */ virtual bool has_NN_tangent_coefficients(void) const {return false;} - virtual void NN_tangent_coefficients(const FieldName field, - const FIELD_MATS &fields, - const Material * material, - DENS_MAT &coefs) const {}; + virtual void NN_tangent_coefficients(const FieldName /* field */, + const FIELD_MATS & /* fields */, + const Material * /* material */, + DENS_MAT & /* coefs */) const {}; virtual std::set needs_material_functions(void) const { diff --git a/lib/atc/WeakEquationSchrodinger.cpp b/lib/atc/WeakEquationSchrodinger.cpp index 3663b8c806..07497b1fd5 100644 --- a/lib/atc/WeakEquationSchrodinger.cpp +++ b/lib/atc/WeakEquationSchrodinger.cpp @@ -23,7 +23,7 @@ WeakEquationSchrodinger::~WeakEquationSchrodinger(void) //--------------------------------------------------------------------- void WeakEquationSchrodinger::BB_tangent_coefficients( - const FieldName field, + const FieldName /* field */, const FIELD_MATS & fields, const Material* material, DENS_MAT &coefs) const @@ -33,7 +33,7 @@ void WeakEquationSchrodinger::BB_tangent_coefficients( //--------------------------------------------------------------------- void WeakEquationSchrodinger::NN_tangent_coefficients( - const FieldName field, + const FieldName /* field */, const FIELD_MATS & fields, const Material* material, DENS_MAT & V) const diff --git a/lib/message/cslib/src/cslib.cpp b/lib/message/cslib/src/cslib.cpp index 336ba87588..7c75a39929 100644 --- a/lib/message/cslib/src/cslib.cpp +++ b/lib/message/cslib/src/cslib.cpp @@ -641,6 +641,7 @@ void CSlib::onefield(int ftype, int flen, int &nbytes, int &nbytesround) else if (ftype == 3) bigbytes = biglen * sizeof(float); else if (ftype == 4) bigbytes = biglen * sizeof(double); else if (ftype == 5) bigbytes = biglen * sizeof(char); + else bigbytes = 0; bigbytesround = roundup(bigbytes,8); if (nbuf + bigbytesround > INT_MAX) diff --git a/src/USER-ATC/fix_atc.cpp b/src/USER-ATC/fix_atc.cpp index e2a1768f55..0e9cd02ad6 100644 --- a/src/USER-ATC/fix_atc.cpp +++ b/src/USER-ATC/fix_atc.cpp @@ -581,7 +581,7 @@ void FixATC::min_setup(int vflag) setup(vflag); } -void FixATC::setup(int vflag) +void FixATC::setup(int /* vflag */) { comm->forward_comm_fix(this); @@ -642,7 +642,7 @@ void FixATC::grow_arrays(int nmax) atc_->grow_arrays(nmax); } -void FixATC::copy_arrays(int i, int j, int delflag) +void FixATC::copy_arrays(int i, int j, int /* delflag */) { atc_->copy_arrays(i,j); } @@ -675,7 +675,7 @@ void FixATC::unpack_forward_comm(int n, int first, double *buf) pack values in local atom-based arrays for restart file ------------------------------------------------------------------------- */ -int FixATC::pack_restart(int i, double *buf){ +int FixATC::pack_restart(int /* i */, double * /* buf */){ return 0; } @@ -683,7 +683,7 @@ int FixATC::pack_restart(int i, double *buf){ unpack values from atom->extra array to restart the fix ------------------------------------------------------------------------- */ -void FixATC::unpack_restart(int nlocal, int nth){ +void FixATC::unpack_restart(int /* nlocal */, int /* nth */){ } /* ---------------------------------------------------------------------- @@ -698,7 +698,7 @@ int FixATC::maxsize_restart(){ size of atom nlocal's restart data ------------------------------------------------------------------------- */ -int FixATC::size_restart(int nlocal){ +int FixATC::size_restart(int /* nlocal */){ return 0; } @@ -706,7 +706,7 @@ int FixATC::size_restart(int nlocal){ pack entire state of Fix into one write ------------------------------------------------------------------------- */ -void FixATC::write_restart(FILE *fp){ +void FixATC::write_restart(FILE * /* fp */){ char ** args = new char*[2]; args[0] = new char[50]; @@ -728,7 +728,7 @@ void FixATC::write_restart(FILE *fp){ use state info from restart file to restart the Fix ------------------------------------------------------------------------- */ -void FixATC::restart(char *buf){ +void FixATC::restart(char * /* buf */){ char ** args = new char*[2]; args[0] = new char[50]; @@ -750,7 +750,7 @@ void FixATC::restart(char *buf){ allow for both per-type and per-atom mass ------------------------------------------------------------------------- */ -void FixATC::initial_integrate(int vflag) +void FixATC::initial_integrate(int /* vflag */) { try { atc_->pre_init_integrate(); @@ -836,7 +836,7 @@ void FixATC::pre_neighbor() } } /* ---------------------------------------------------------------------- */ -void FixATC::pre_force(int vflag) +void FixATC::pre_force(int /* vflag */) { try { @@ -848,7 +848,7 @@ void FixATC::pre_force(int vflag) } } /* ---------------------------------------------------------------------- */ -void FixATC::post_force(int vflag) +void FixATC::post_force(int /* vflag */) { try { @@ -884,7 +884,7 @@ void FixATC::setup_pre_neighbor() } } /* ---------------------------------------------------------------------- */ -void FixATC::min_pre_force(int vflag) +void FixATC::min_pre_force(int /* vflag */) { try { atc_->min_pre_force(); @@ -896,7 +896,7 @@ void FixATC::min_pre_force(int vflag) } /* ---------------------------------------------------------------------- */ -void FixATC::min_post_force(int vflag) +void FixATC::min_post_force(int /* vflag */) { try { atc_->min_post_force(); -- GitLab From e44402326f1fbef18401437ad6ad039a8ab5e066 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sun, 20 Oct 2019 13:21:20 -0600 Subject: [PATCH 435/487] doc typo --- doc/src/fix_bond_react.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt index d101a20da5..d729f09b54 100644 --- a/doc/src/fix_bond_react.txt +++ b/doc/src/fix_bond_react.txt @@ -339,7 +339,7 @@ calculated in the same manner as for example options for additional temperature averaging or velocity-biased temperature calculations. A uniform random number between 0 and 1 is generated using {seed}; if this number is less than the result of the -Arrhenius equation above, the reaction is permitted occur. +Arrhenius equation above, the reaction is permitted to occur. Once a reaction site has been successfully identified, data structures within LAMMPS that store bond topology are updated to reflect the @@ -416,7 +416,7 @@ will apply to all reactions. Computationally, each timestep this fix operates, it loops over neighbor lists (for bond-forming reactions) and computes distances between pairs of atoms in the list. It also communicates between -neighboring processors to coordinate which bonds are created and/or +neighboring processors to coordinate which bonds are created and/or removed. All of these operations increase the cost of a timestep. Thus you should be cautious about invoking this fix too frequently. -- GitLab From 67512f8afc216fc93027b4cbeef0de80798db5c8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Oct 2019 16:13:03 -0400 Subject: [PATCH 436/487] remove bogus POEMS header files from AtC lib folder --- lib/atc/POEMSChain.h | 73 ---------- lib/atc/SystemProcessor.h | 283 -------------------------------------- 2 files changed, 356 deletions(-) delete mode 100644 lib/atc/POEMSChain.h delete mode 100644 lib/atc/SystemProcessor.h diff --git a/lib/atc/POEMSChain.h b/lib/atc/POEMSChain.h deleted file mode 100644 index 7dc143a9d9..0000000000 --- a/lib/atc/POEMSChain.h +++ /dev/null @@ -1,73 +0,0 @@ -/* - *_________________________________________________________________________* - * POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE * - * DESCRIPTION: SEE READ-ME * - * FILE NAME: PoemsChain.h * - * AUTHORS: See Author List * - * GRANTS: See Grants List * - * COPYRIGHT: (C) 2005 by Authors as listed in Author's List * - * LICENSE: Please see License Agreement * - * DOWNLOAD: Free at www.rpi.edu/~anderk5 * - * ADMINISTRATOR: Prof. Kurt Anderson * - * Computational Dynamics Lab * - * Rensselaer Polytechnic Institute * - * 110 8th St. Troy NY 12180 * - * CONTACT: anderk5@rpi.edu * - *_________________________________________________________________________*/ - -#ifndef POEMSCHAIN_H_ -#define POEMSCHAIN_H_ - -#include "poemslist.h" - -struct ChildRingData { - List * childRing; - int entranceNodeId; -}; - -struct POEMSChain{ - ~POEMSChain(){ - for(int i = 0; i < childChains.GetNumElements(); i++) - { - delete childChains(i); - } - } - //void printTreeStructure(int tabs); - //void getTreeAsList(List * temp); - List listOfNodes; - List childChains; - POEMSChain * parentChain; - List childRings; - - - void printTreeStructure(int tabs){ - for(int i = 0; i < tabs; i++) - { - cout << "\t"; - } - cout << "Chain: "; - for(int i = 0; i < listOfNodes.GetNumElements(); i++) - { - cout << *(listOfNodes(i)) << " "; - } - cout << endl; - for(int i = 0; i < childChains.GetNumElements(); i++) - { - childChains(i)->printTreeStructure(tabs + 1); - } - } - void getTreeAsList(List * temp) - { - for(int i = 0; i < listOfNodes.GetNumElements(); i++) - { - int * integer = new int; - *integer = *(listOfNodes(i)); - temp->Append(integer); - } - for(int i = 0; i < childChains.GetNumElements(); i++) - { - childChains(i)->getTreeAsList(temp); - } - } -}; -#endif diff --git a/lib/atc/SystemProcessor.h b/lib/atc/SystemProcessor.h deleted file mode 100644 index 9ef511f997..0000000000 --- a/lib/atc/SystemProcessor.h +++ /dev/null @@ -1,283 +0,0 @@ -/* - *_________________________________________________________________________* - * POEMS: PARALLELIZABLE OPEN SOURCE EFFICIENT MULTIBODY SOFTWARE * - * DESCRIPTION: SEE READ-ME * - * FILE NAME: SystemProcessor.h * - * AUTHORS: See Author List * - * GRANTS: See Grants List * - * COPYRIGHT: (C) 2005 by Authors as listed in Author's List * - * LICENSE: Please see License Agreement * - * DOWNLOAD: Free at www.rpi.edu/~anderk5 * - * ADMINISTRATOR: Prof. Kurt Anderson * - * Computational Dynamics Lab * - * Rensselaer Polytechnic Institute * - * 110 8th St. Troy NY 12180 * - * CONTACT: anderk5@rpi.edu * - *_________________________________________________________________________*/ - -#ifndef _SYS_PROCESSOR_H_ -#define _SYS_PROCESSOR_H_ -#include "poemslist.h" -#include "poemstree.h" -#include "POEMSChain.h" - - -struct POEMSNode { - List links; - List taken; - int idNumber; - bool visited; - - ~POEMSNode(){ - for(int i = 0; i < taken.GetNumElements(); i++) - { - delete taken(i); - } - }; -}; - - -class SystemProcessor{ -private: - Tree nodes; -// List forDeletion; - List headsOfSystems; - List > ringsInSystem; - POEMSNode * findSingleLink(TreeNode * aNode); - POEMSChain * AddNewChain(POEMSNode * currentNode); - bool setLinkVisited(POEMSNode * firstNode, POEMSNode * secondNode); -public: - SystemProcessor(void); - - ~SystemProcessor(void) { - headsOfSystems.DeleteValues(); - for(int i = 0; i < ringsInSystem.GetNumElements(); i++) - { - for(int k = 0; k < ringsInSystem(i)->GetNumElements(); i++) - { - delete (*ringsInSystem(i))(k); - } - } - }; - void processArray(int** links, int numLinks); - List * getSystemData(); - int getNumberOfHeadChains(); -}; - -SystemProcessor::SystemProcessor(void){ -} - -void SystemProcessor::processArray(int** links, int numLinks) -{ - bool * false_var; //holds the value false; needed because a constant cannot be put into a list; the list requires a - //reference. - for(int i = 0; i < numLinks; i++) //go through all the links in the input array - { - if(!nodes.Find(links[i][0])) //if the first node in the pair is not found in the storage tree - { - POEMSNode * newNode = new POEMSNode; //make a new node -// forDeletion.Append(newNode); - newNode->idNumber = links[i][0]; //set its ID to the value - newNode->visited = false; //set it to be unvisited - nodes.Insert(links[i][0], links[i][0], (void *) newNode); //and add it to the tree storage structure - } - if(!nodes.Find(links[i][1])) //repeat process for the other half of each link - { - POEMSNode * newNode = new POEMSNode; -// forDeletion.Append(newNode); - newNode->idNumber = links[i][1]; - newNode->visited = false; - nodes.Insert(links[i][1], links[i][1], (void *) newNode); - } - POEMSNode * firstNode = (POEMSNode *)nodes.Find(links[i][0]); //now that we are sure both nodes exist, - POEMSNode * secondNode = (POEMSNode *)nodes.Find(links[i][1]); //we can get both of them out of the tree - firstNode->links.Append(secondNode); //and add the link from the first to the second... - false_var = new bool; - *false_var = false; //make a new false boolean to note that the link between these two - firstNode->taken.Append(false_var); //has not already been taken, and append it to the taken list - secondNode->links.Append(firstNode); //repeat process for link from second node to first - false_var = new bool; - *false_var = false; - secondNode->taken.Append(false_var); - } - - TreeNode * temp = nodes.GetRoot(); //get the root node of the node storage tree - POEMSNode * currentNode; - do - { - currentNode = findSingleLink(temp); //find the start of the next available chain - if(currentNode != NULL) - { - headsOfSystems.Append(AddNewChain(currentNode)); //and add it to the headsOfSystems list of chains - } - } - while(currentNode != NULL); //repeat this until all chains have been added -} - -POEMSChain * SystemProcessor::AddNewChain(POEMSNode * currentNode){ - if(currentNode == NULL) //Termination condition; if the currentNode is null, then return null - { - return NULL; - } - int * tmp; - POEMSNode * nextNode = NULL; //nextNode stores the proposed next node to add to the chain. this will be checked to make sure no backtracking is occuring before being assigned as the current node. - POEMSChain * newChain = new POEMSChain; //make a new POEMSChain object. This will be the object returned - - if(currentNode->links.GetNumElements() == 0) //if we have no links from this node, then the whole chain is only one node. Add this node to the chain and return it; mark node as visited for future reference - { - currentNode->visited = true; - tmp = new int; - *tmp = currentNode->idNumber; - newChain->listOfNodes.Append(tmp); - return newChain; - } - while(currentNode->links.GetNumElements() <= 2) //we go until we get to a node that branches, or both branches have already been taken both branches can already be taken if a loop with no spurs is found in the input data - { - currentNode->visited = true; - tmp = new int; - *tmp = currentNode->idNumber; - newChain->listOfNodes.Append(tmp); //append the current node to the chain & mark as visited - //cout << "Appending node " << currentNode->idNumber << " to chain" << endl; - nextNode = currentNode->links.GetHeadElement()->value; //the next node is the first or second value stored in the links array - //of the current node. We get the first value... - if(!setLinkVisited(currentNode, nextNode)) //...and see if it points back to where we came from. If it does... - { //either way, we set this link as visited - if(currentNode->links.GetNumElements() == 1) //if it does, then if that is the only link to this node, we're done with the chain, so append the chain to the list and return the newly created chain - { -// headsOfSystems.Append(newChain); - return newChain; - } - nextNode = currentNode->links.GetHeadElement()->next->value;//follow the other link if there is one, so we go down the chain - if(!setLinkVisited(currentNode, nextNode)) //mark link as followed, so we know not to backtrack - { - // headsOfSystems.Append(newChain); - return newChain; //This condition, where no branches have occurred but both links have already - //been taken can only occur in a loop with no spurs; add this loop to the - //system (currently added as a chain for consistency), and return. - } - } - currentNode = nextNode; //set the current node to be the next node in the chain - } - currentNode->visited = true; - tmp = new int; - *tmp = currentNode->idNumber; - newChain->listOfNodes.Append(tmp); //append the last node before branch (node shared jointly with branch chains) - //re-mark as visited, just to make sure - ListElement * tempNode = currentNode->links.GetHeadElement(); //go through all of the links, one at a time that branch - POEMSChain * tempChain = NULL; //temporary variable to hold data - while(tempNode != NULL) //when we have followed all links, stop - { - if(setLinkVisited(tempNode->value, currentNode)) //dont backtrack, or create closed loops - { - tempChain = AddNewChain(tempNode->value); //Add a new chain created out of the next node down that link - tempChain->parentChain = newChain; //set the parent to be this chain - newChain->childChains.Append(tempChain); //append the chain to this chain's list of child chains - } - tempNode = tempNode->next; //go to process the next chain - } - //headsOfSystems.Append(newChain); //append this chain to the system list - return newChain; -} - -POEMSNode * SystemProcessor::findSingleLink(TreeNode * aNode) -//This function takes the root of a search tree containing POEMSNodes and returns a POEMSNode corresponding to the start of a chain in the -//system. It finds a node that has not been visited before, and only has one link; this node will be used as the head of the chain. -{ - if(aNode == NULL) - { - return NULL; - } - POEMSNode * returnVal = (POEMSNode *)aNode->GetAuxData(); //get the poemsnode data out of the treenode - POEMSNode * detectLoneLoops = NULL; //is used to handle a loop that has no protruding chains - if(returnVal->visited == false) - { - detectLoneLoops = returnVal; //if we find any node that has not been visited yet, save it - } - if(returnVal->links.GetNumElements() == 1 && returnVal->visited == false) //see if it has one element and hasnt been visited already - { - return returnVal; //return the node is it meets this criteria - } - returnVal = findSingleLink(aNode->Left()); //otherwise, check the left subtree - if(returnVal == NULL) //and if we find nothing... - { - returnVal = findSingleLink(aNode->Right()); //check the right subtree - } - if(returnVal == NULL) //if we could not find any chains - { - returnVal = detectLoneLoops; //see if we found any nodes at all that havent been processed - } - return returnVal; //return what we find (will be NULL if no new chains are - //found) -} - -bool SystemProcessor::setLinkVisited(POEMSNode * firstNode, POEMSNode * secondNode) -//setLinkVisited sets the links between these two nodes as visited. If they are already visited, it returns false. Otherwise, it sets -//them as visited and returns true. This function is used to see whether a certain path has been taken already in the graph structure. -//If it has been, then we need to know so we dont follow it again; this prevents infinite recursion when there is a loop, and prevents -//backtracking up a chain that has already been made. The list of booleans denoting if a link has been visited is called 'taken' and is -//part of the POEMSNode struct. The list is the same size as the list of pointers to other nodes, and stores the boolean visited/unvisited -//value for that particular link. Because each link is represented twice, (once at each node in the link), both of the boolean values need -//to be set in the event that the link has to be set as visited. -{ - //cout << "Checking link between nodes " << firstNode->idNumber << " and " << secondNode->idNumber << "... "; - ListElement * tmp = firstNode->links.GetHeadElement(); //get the head element of the list of pointers for node 1 - ListElement * tmp2 = firstNode->taken.GetHeadElement(); //get the head element of the list of bool isVisited flags for node 1 - while(tmp->value != NULL || tmp2->value != NULL) //go through untill we reach the end of the lists - { - if(tmp->value == secondNode) //if we find the link to the other node - { - if(*(tmp2->value) == true) //if the link has already been visited - { - //cout << "visited already" << endl; - return false; //return false to indicate that the link has been visited before this attempt - } - else //otherwise, visit it - { - *tmp2->value = true; - } - break; - } - tmp = tmp->next; //go check next link - tmp2 = tmp2->next; - } - - tmp = secondNode->links.GetHeadElement(); //now, if the link was unvisited, we need to go set the other node's list such that - //it also knows this link is being visited - tmp2 = secondNode->taken.GetHeadElement(); - while(tmp->value != NULL || tmp2->value != NULL) //go through the list - { - if(tmp->value == firstNode) //if we find the link - { - if(*(tmp2->value) == true) //and it has already been visited, then signal an error; this shouldnt ever happen - { - cout << "Error in parsing structure! Should never reach this condition! \n" << - "Record of visited links out of synch between two adjacent nodes.\n"; - return false; - } - else - { - *tmp2->value = true; //set the appropriate value to true to indicate this link has been visited - } - break; - } - tmp = tmp->next; - tmp2 = tmp2->next; - } - //cout << "not visited" << endl; - return true; //return true to indicate that this is the first time the link has been visited -} - -List * SystemProcessor::getSystemData(void) //Gets the list of POEMSChains that comprise the system. Might eventually only - //return chains linked to the reference plane, but currently returns every chain - //in the system. -{ - return &headsOfSystems; -} - -int SystemProcessor::getNumberOfHeadChains(void) //This function isnt implemented yet, and might be taken out entirely; this was a holdover - //from when I intended to return an array of chain pointers, rather than a list of chains - //It will probably be deleted once I finish figuring out exactly what needs to be returned -{ - return 0; -} -#endif -- GitLab From 6767fa5604c6c3118c249945138894f143645294 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Oct 2019 16:27:32 -0400 Subject: [PATCH 437/487] update supported plumed library to version 2.5.3 --- cmake/Modules/Packages/USER-PLUMED.cmake | 4 ++-- lib/plumed/Install.py | 3 ++- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake index 5c35e13bda..bf5c502d84 100644 --- a/cmake/Modules/Packages/USER-PLUMED.cmake +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -49,8 +49,8 @@ if(PKG_USER-PLUMED) message(STATUS "PLUMED download requested - we will build our own") include(ExternalProject) ExternalProject_Add(plumed_build - URL https://github.com/plumed/plumed2/releases/download/v2.5.2/plumed-src-2.5.2.tgz - URL_MD5 bd2f18346c788eb54e1e52f4f6acf41a + URL https://github.com/plumed/plumed2/releases/download/v2.5.3/plumed-src-2.5.3.tgz + URL_MD5 de30d6e7c2dcc0973298e24a6da24286 BUILD_IN_SOURCE 1 CONFIGURE_COMMAND /configure --prefix= ${CONFIGURE_REQUEST_PIC} diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index d56b68b877..668e681b3c 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py', # settings -version = "2.5.2" +version = "2.5.3" mode = "static" # help message @@ -45,6 +45,7 @@ checksums = { \ '2.5.0' : '6224cd089493661e19ceacccd35cf911', \ '2.5.1' : 'c2a7b519e32197a120cdf47e0f194f81', \ '2.5.2' : 'bd2f18346c788eb54e1e52f4f6acf41a', \ + '2.5.3' : 'de30d6e7c2dcc0973298e24a6da24286', \ } # parse and process arguments -- GitLab From c144b1af714ea6c0a2addac125d5b52c4d9f8f42 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Oct 2019 18:42:22 -0400 Subject: [PATCH 438/487] fix typos --- lib/atc/DiagonalMatrix.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/atc/DiagonalMatrix.h b/lib/atc/DiagonalMatrix.h index 986593056c..6c2fe23144 100644 --- a/lib/atc/DiagonalMatrix.h +++ b/lib/atc/DiagonalMatrix.h @@ -79,8 +79,8 @@ class DiagonalMatrix : public Matrix protected: void _set_equal(const Matrix &r); - DiagonalMatrix& operator=(const Vector /* &c */) {} - DiagonalMatrix& operator=(const Matrix /* &c */) {} + DiagonalMatrix& operator=(const Vector & /* c */) {} + DiagonalMatrix& operator=(const Matrix & /* c */) {} private: void _delete(); -- GitLab From 08b55c4ca586832fa8f3892f29b96a91a255b8c9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Oct 2019 19:00:54 -0400 Subject: [PATCH 439/487] silence compiler warning --- lib/atc/OutputManager.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/atc/OutputManager.cpp b/lib/atc/OutputManager.cpp index 996d212507..066c240cab 100644 --- a/lib/atc/OutputManager.cpp +++ b/lib/atc/OutputManager.cpp @@ -161,8 +161,8 @@ void OutputManager::read_restart_file(string fileName, RESTART_LIST *data) for (int i = 0; i < field_data->nRows(); ++i) { for (int j = 0; j < field_data->nCols(); ++j) { double myVal; - fread(&myVal,sizeof(double),1,fp); - (*field_data)(i,j) = myVal; + if (fread(&myVal,sizeof(double),1,fp) == 1) + (*field_data)(i,j) = myVal; } } -- GitLab From b4b071ee602fcd4ab59d3bbcf5266c0f2ce4d55c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 21 Oct 2019 03:12:17 -0400 Subject: [PATCH 440/487] modernize fortran code in eam_database to replace features no longer allowed in fortran 2018 --- tools/eam_database/create.f | 59 +++++++++++++++++++------------------ 1 file changed, 31 insertions(+), 28 deletions(-) diff --git a/tools/eam_database/create.f b/tools/eam_database/create.f index 2bdf49dd0d..528b4251db 100644 --- a/tools/eam_database/create.f +++ b/tools/eam_database/create.f @@ -73,8 +73,9 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc rhoin(ntypes)=rhol(ntypes)*rhoe(ntypes) rhoout(ntypes)=rhoh(ntypes)*rhoe(ntypes) else - do 1 i=1,27 -1 read(10,*)vtmp + do i=1,27 + read(10,*)vtmp + end do goto 11 endif close(10) @@ -94,28 +95,29 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc rst=0.5 dr=rc/(nr-1.0) fmax=-1.0 - do 3 i1=1,ntypes - do 3 i2=1,i1 - if ( i1 .eq. i2) then - do 4 i=1,nr - r=(i-1.0)*dr - if (r .lt. rst) r=rst - call prof(i1,r,fvalue) - if (fmax .lt. fvalue) fmax=fvalue - rhor(i,i1)=fvalue - call pair(i1,i2,r,psi) - z2r(i,i1,i2)=r*psi -4 continue - else - do 5 i=1,nr - r=(i-1.0)*dr - if (r .lt. rst) r=rst - call pair(i1,i2,r,psi) - z2r(i,i1,i2)=r*psi - z2r(i,i2,i1)=z2r(i,i1,i2) -5 continue - endif -3 continue + do i1=1,ntypes + do i2=1,i1 + if ( i1 .eq. i2) then + do i=1,nr + r=(i-1.0)*dr + if (r .lt. rst) r=rst + call prof(i1,r,fvalue) + if (fmax .lt. fvalue) fmax=fvalue + rhor(i,i1)=fvalue + call pair(i1,i2,r,psi) + z2r(i,i1,i2)=r*psi + end do + else + do i=1,nr + r=(i-1.0)*dr + if (r .lt. rst) r=rst + call pair(i1,i2,r,psi) + z2r(i,i1,i2)=r*psi + z2r(i,i2,i1)=z2r(i,i1,i2) + end do + endif + end do + end do rhom=fmax if (rhom .lt. 2.0*rhoemax) rhom=2.0*rhoemax if (rhom .lt. 100.0) rhom=100.0 @@ -239,10 +241,11 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc 10 continue 11 format(i5,2g15.5,a8) 12 format(5e24.16) - do 13 i1=1,ntypes - do 13 i2=1,i1 - write(1,12)(z2r(i,i1,i2),i=1,nr) -13 continue + do i1=1,ntypes + do i2=1,i1 + write(1,12)(z2r(i,i1,i2),i=1,nr) + end do + end do close(1) return end -- GitLab From e7cb2f4cac322dab15222ab91f89ed3d35e5634e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 21 Oct 2019 03:25:21 -0400 Subject: [PATCH 441/487] put back overly eager deleted code that is used without -DNDEBUG --- lib/atc/FE_Mesh.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/atc/FE_Mesh.cpp b/lib/atc/FE_Mesh.cpp index 0ff4b0b3b5..4ea10a681a 100644 --- a/lib/atc/FE_Mesh.cpp +++ b/lib/atc/FE_Mesh.cpp @@ -2121,7 +2121,7 @@ namespace ATC { vector > procEltLists = tree_->getElemIDs(depth); // Make sure the KD tree is behaving as expected. - assert(numEltLists >= nProcs); + assert(procEltLists.size() >= nProcs); // If the KD-tree was not able to return enough divisions, // duplicate the largest list. -- GitLab From 57da9d177f553335362d29c7723152c11a2d839e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 21 Oct 2019 04:02:08 -0400 Subject: [PATCH 442/487] step version string for next patch release --- doc/lammps.1 | 2 +- doc/src/Manual.txt | 4 ++-- src/version.h | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index f332a8a549..533a97b76a 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "19 September 2019" "2019-09-19" +.TH LAMMPS "23 October 2019" "2019-10-23" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 95f1ffe4bb..72b3d609ea 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@ :line LAMMPS Documentation :c,h1 -19 Sep 2019 version :c,h2 +23 Oct 2019 version :c,h2 "What is a LAMMPS version?"_Manual_version.html diff --git a/src/version.h b/src/version.h index d9dcc6de0f..d26a284337 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "19 Sep 2019" +#define LAMMPS_VERSION "23 Oct 2019" -- GitLab From 5200d60dd3be37df0246332dd52330722c387b90 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 21 Oct 2019 11:29:08 +0200 Subject: [PATCH 443/487] update singularity definition files --- tools/singularity/README.md | 2 ++ tools/singularity/centos7.def | 2 +- tools/singularity/centos8.def | 14 ++++++++++++++ tools/singularity/ubuntu16.04.def | 9 +++++++++ tools/singularity/ubuntu18.04.def | 2 +- 5 files changed, 27 insertions(+), 2 deletions(-) create mode 100644 tools/singularity/centos8.def create mode 100644 tools/singularity/ubuntu16.04.def diff --git a/tools/singularity/README.md b/tools/singularity/README.md index 4541ce285b..84b26bc911 100644 --- a/tools/singularity/README.md +++ b/tools/singularity/README.md @@ -25,4 +25,6 @@ make | Currently available: | | | --- | --- | | centos7.def | CentOS 7.x with EPEL enabled | +| centos8.def | CentOS 8.x with EPEL enabled | +| ubuntu16.04.def | Ubuntu 16.04LTS with default MPI == OpenMPI | | ubuntu18.04.def | Ubuntu 18.04LTS with default MPI == OpenMPI | diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def index c11357483b..8160105524 100644 --- a/tools/singularity/centos7.def +++ b/tools/singularity/centos7.def @@ -4,7 +4,7 @@ From: centos:7 %post yum -y install epel-release yum -y update - yum -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi make cmake cmake3 patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant + yum -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb valgrind-openmpi make cmake cmake3 ninja-build patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel python-devel python-virtualenv fftw-devel voro++-devel eigen3-devel gsl-devel openblas-devel enchant %labels Author akohlmey diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def new file mode 100644 index 0000000000..6f006b3092 --- /dev/null +++ b/tools/singularity/centos8.def @@ -0,0 +1,14 @@ +BootStrap: docker +From: centos:8 + +%post + dnf -y install epel-release + dnf -y update + dnf -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb make cmake patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel enchant platform-python-devel python3-virtualenv valgrind openblas + +#No match for argument: valgrind-openmpi +#No match for argument: ninja-build +#No match for argument: eigen3-devel + +%labels + Author akohlmey diff --git a/tools/singularity/ubuntu16.04.def b/tools/singularity/ubuntu16.04.def new file mode 100644 index 0000000000..2f7841bd4a --- /dev/null +++ b/tools/singularity/ubuntu16.04.def @@ -0,0 +1,9 @@ +BootStrap: docker +From: ubuntu:16.04 + +%post + apt-get update -y + env DEBIAN_FRONTEND=noninteractive apt-get install -y make cmake cmake-curses-gui ninja-build git ccache gcc g++ gfortran libfftw3-dev libjpeg-dev libpng12-dev libblas-dev liblapack-dev mpi-default-bin mpi-default-dev libeigen3-dev libgsl-dev libopenblas-dev virtualenv python-dev enchant vim-nox + +%labels + Author akohlmey diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def index 46e3851d4f..c87daa8de5 100644 --- a/tools/singularity/ubuntu18.04.def +++ b/tools/singularity/ubuntu18.04.def @@ -3,7 +3,7 @@ From: ubuntu:18.04 %post apt-get update -y - env DEBIAN_FRONTEND=noninteractive apt-get install -y make cmake git gcc g++ gfortran libfftw3-dev libjpeg-dev libpng-dev libblas-dev liblapack-dev mpi-default-bin mpi-default-dev libeigen3-dev libgsl-dev libopenblas-dev virtualenv python-dev enchant vim-nox ccache voro++-dev + env DEBIAN_FRONTEND=noninteractive apt-get install -y make cmake cmake-curses-gui ninja-build git ccache gcc g++ gfortran libfftw3-dev libjpeg-dev libpng-dev libblas-dev liblapack-dev mpi-default-bin mpi-default-dev libeigen3-dev libgsl-dev libopenblas-dev virtualenv python-dev enchant vim-nox voro++-dev %labels Author akohlmey -- GitLab From 054766a380c53b6fbf3412890ceb57443d94bceb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 21 Oct 2019 14:54:30 +0200 Subject: [PATCH 444/487] include info about ready-to-use images uploaded to the singularity library --- tools/singularity/README.md | 22 +++++++++++++++++++++- 1 file changed, 21 insertions(+), 1 deletion(-) diff --git a/tools/singularity/README.md b/tools/singularity/README.md index 84b26bc911..d316e629f3 100644 --- a/tools/singularity/README.md +++ b/tools/singularity/README.md @@ -9,7 +9,13 @@ your development workstation, e.g. when bugs are reported that can only be reproduced on a specific OS or with specific (mostly older) versions of tools, compilers, or libraries. -Here is a workflow for testing a compilation of LAMMPS with a CentOS 7.x container. +Ready-to-use container images built from these definition files are +occasionally uploaded to the container library at sylabs.io. They +can be found here: https://cloud.sylabs.io/library/lammps/default/lammps_development# +and will be signed with the key fingerprint: EEA103764C6C633EDC8AC428D9B44E93BF0C375A + +Here is a workflow for testing a compilation of LAMMPS with a locally +built CentOS 7.x singularity container. ``` cd some/work/directory @@ -22,6 +28,20 @@ cmake -C ../cmake/presets/most.cmake -D CMAKE_CXX_FLAGS="-O3 -g -fopenmp -std=c+ make ``` +And here is the equivalent workflow for testing a compilation of LAMMPS +using a pre-built Ubuntu 18.04LTS singularity container. + +``` +cd some/work/directory +git clone --depth 500 git://github.com/lammps/lammps.git lammps +mkdir build-ubuntu18 +cd build-ubuntu18 +singularity pull library://lammps/default/lammps_development:ubuntu18.04 +singularity shell lammps_development_ubuntu18.04.sif +cmake -C ../cmake/presets/most.cmake ../cmake +make +``` + | Currently available: | | | --- | --- | | centos7.def | CentOS 7.x with EPEL enabled | -- GitLab From cac57ec7e00776fbcab4cefa7ece050c771bc111 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 22 Oct 2019 16:48:39 +0200 Subject: [PATCH 445/487] Move release date ahead by another week to 30 October 2019 --- doc/lammps.1 | 2 +- doc/src/Manual.txt | 4 ++-- src/version.h | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 533a97b76a..ec31d19b74 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "23 October 2019" "2019-10-23" +.TH LAMMPS "30 October 2019" "2019-10-30" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 72b3d609ea..041a481547 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@ :line LAMMPS Documentation :c,h1 -23 Oct 2019 version :c,h2 +30 Oct 2019 version :c,h2 "What is a LAMMPS version?"_Manual_version.html diff --git a/src/version.h b/src/version.h index d26a284337..9471c2b951 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "23 Oct 2019" +#define LAMMPS_VERSION "30 Oct 2019" -- GitLab From 648799ef5e674800cf5b5c0db42b68dc8aee5c5c Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 22 Oct 2019 11:19:55 -0400 Subject: [PATCH 446/487] Add PowerTools repo for CentOS8 Singularity definition Some packages were moved into a PowerTools repo in RHEL8/CentOS8. --- tools/singularity/centos8.def | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def index 6f006b3092..b48979cab1 100644 --- a/tools/singularity/centos8.def +++ b/tools/singularity/centos8.def @@ -2,13 +2,12 @@ BootStrap: docker From: centos:8 %post - dnf -y install epel-release + dnf -y install epel-release dnf-utils + dnf config-manager --set-enabled PowerTools dnf -y update - dnf -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb make cmake patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel enchant platform-python-devel python3-virtualenv valgrind openblas + dnf -y install vim-enhanced ccache gcc-c++ gcc-gfortran clang gdb make cmake patch which file git libpng-devel libjpeg-devel openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel enchant platform-python-devel python3-virtualenv valgrind openblas ninja-build eigen3-devel #No match for argument: valgrind-openmpi -#No match for argument: ninja-build -#No match for argument: eigen3-devel %labels Author akohlmey -- GitLab From 8f8bcf5f7b330574047105015d04e6027e852858 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 24 Oct 2019 16:17:32 -0600 Subject: [PATCH 447/487] Fixes bug in extract_compute() python method --- python/lammps.py | 11 +++-------- 1 file changed, 3 insertions(+), 8 deletions(-) diff --git a/python/lammps.py b/python/lammps.py index 36cf2d2fdd..f23268cd60 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -399,14 +399,9 @@ class lammps(object): ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type) return ptr if type == 2: - if style == 0: - self.lib.lammps_extract_compute.restype = POINTER(c_int) - ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type) - return ptr[0] - else: - self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double)) - ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type) - return ptr + self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double)) + ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type) + return ptr return None # extract fix info -- GitLab From a54f191c2ad3f14d8146af9526b425b19fc74099 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 25 Oct 2019 15:06:19 -0400 Subject: [PATCH 448/487] revert changes to force tolerance computations --- src/min_fire.cpp | 14 ++++---------- src/min_quickmin.cpp | 14 ++++---------- src/min_sd.cpp | 18 +++++------------- 3 files changed, 13 insertions(+), 33 deletions(-) diff --git a/src/min_fire.cpp b/src/min_fire.cpp index 68ec18357b..e0cc2437d4 100644 --- a/src/min_fire.cpp +++ b/src/min_fire.cpp @@ -251,16 +251,10 @@ int MinFire::iterate(int maxiter) // sync across replicas if running multi-replica minimization if (update->ftol > 0.0) { - if (normstyle == MAX) { - fdotfloc = fnorm_max(); // max force norm - MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } else if (normstyle == INF) { - fdotfloc = fnorm_inf(); // inf force norm - MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } else if (normstyle == TWO) { - fdotf = fnorm_sqr(); // Euclidean force 2-norm - MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } else error->all(FLERR,"Illegal min_modify command"); + if (normstyle == MAX) fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) fdotf = fnorm_inf(); // inf force norm + else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm + else error->all(FLERR,"Illegal min_modify command"); if (update->multireplica == 0) { if (fdotf < update->ftol*update->ftol) return FTOL; } else { diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp index f1326221c5..ef649b4dac 100644 --- a/src/min_quickmin.cpp +++ b/src/min_quickmin.cpp @@ -216,16 +216,10 @@ int MinQuickMin::iterate(int maxiter) // sync across replicas if running multi-replica minimization if (update->ftol > 0.0) { - if (normstyle == MAX) { - fdotfloc = fnorm_max(); // max force norm - MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } else if (normstyle == INF) { - fdotfloc = fnorm_inf(); // inf force norm - MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } else if (normstyle == TWO) { - fdotfloc = fnorm_sqr(); // Euclidean force 2-norm - MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_SUM,universe->uworld); - } else error->all(FLERR,"Illegal min_modify command"); + if (normstyle == MAX) fdotfloc = fnorm_max(); // max force norm + else if (normstyle == INF) fdotfloc = fnorm_inf(); // inf force norm + else if (normstyle == TWO) fdotfloc = fnorm_sqr(); // Euclidean force 2-norm + else error->all(FLERR,"Illegal min_modify command"); if (update->multireplica == 0) { if (fdotf < update->ftol*update->ftol) return FTOL; } else { diff --git a/src/min_sd.cpp b/src/min_sd.cpp index fa4d6d5910..8541b0ccdf 100644 --- a/src/min_sd.cpp +++ b/src/min_sd.cpp @@ -17,7 +17,6 @@ #include "update.h" #include "output.h" #include "timer.h" -#include "universe.h" using namespace LAMMPS_NS; @@ -78,18 +77,11 @@ int MinSD::iterate(int maxiter) return ETOL; // force tolerance criterion - // sync across replicas if running multi-replica minimization - - if (normstyle == MAX) { - fdotfloc = fnorm_max(); // max force norm - MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } else if (normstyle == INF) { - fdotfloc = fnorm_inf(); // infinite force norm - MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } else if (normstyle == TWO) { - fdotfloc = fnorm_sqr(); // Euclidean force 2-norm - MPI_Allreduce(&fdotfloc,&fdotf,1,MPI_DOUBLE,MPI_MAX,universe->uworld); - } else error->all(FLERR,"Illegal min_modify command"); + + if (normstyle == MAX) fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm + else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm + else error->all(FLERR,"Illegal min_modify command"); if (fdotf < update->ftol*update->ftol) return FTOL; // set new search direction h to f = -Grad(x) -- GitLab From 9588de08e34c8ca70a5b8eba2ff74499f64ffe0c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 25 Oct 2019 15:22:39 -0400 Subject: [PATCH 449/487] not using fdofloc, so store results in fdotf --- src/min_quickmin.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp index ef649b4dac..62d8267b1d 100644 --- a/src/min_quickmin.cpp +++ b/src/min_quickmin.cpp @@ -216,9 +216,9 @@ int MinQuickMin::iterate(int maxiter) // sync across replicas if running multi-replica minimization if (update->ftol > 0.0) { - if (normstyle == MAX) fdotfloc = fnorm_max(); // max force norm - else if (normstyle == INF) fdotfloc = fnorm_inf(); // inf force norm - else if (normstyle == TWO) fdotfloc = fnorm_sqr(); // Euclidean force 2-norm + if (normstyle == MAX) fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) fdot = fnorm_inf(); // inf force norm + else if (normstyle == TWO) fdot = fnorm_sqr(); // Euclidean force 2-norm else error->all(FLERR,"Illegal min_modify command"); if (update->multireplica == 0) { if (fdotf < update->ftol*update->ftol) return FTOL; -- GitLab From 5f39771f28e01ceafef58be8fa305feaa4e50e76 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 25 Oct 2019 15:24:17 -0400 Subject: [PATCH 450/487] use fdotf consistently and not fdotfloc. --- src/min_fire.cpp | 2 +- src/min_quickmin.cpp | 2 +- src/min_sd.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/min_fire.cpp b/src/min_fire.cpp index e0cc2437d4..b4b0f14534 100644 --- a/src/min_fire.cpp +++ b/src/min_fire.cpp @@ -81,7 +81,7 @@ void MinFire::reset_vectors() int MinFire::iterate(int maxiter) { bigint ntimestep; - double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfloc,fdotfall; + double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfall; double scale1,scale2; double dtvone,dtv,dtf,dtfm; int flag,flagall; diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp index 62d8267b1d..15563e3c8f 100644 --- a/src/min_quickmin.cpp +++ b/src/min_quickmin.cpp @@ -76,7 +76,7 @@ void MinQuickMin::reset_vectors() int MinQuickMin::iterate(int maxiter) { bigint ntimestep; - double vmax,vdotf,vdotfall,fdotf,fdotfloc,fdotfall,scale; + double vmax,vdotf,vdotfall,fdotf,fdotfall,scale; double dtvone,dtv,dtf,dtfm; int flag,flagall; diff --git a/src/min_sd.cpp b/src/min_sd.cpp index 8541b0ccdf..627a3b3cf3 100644 --- a/src/min_sd.cpp +++ b/src/min_sd.cpp @@ -35,7 +35,7 @@ MinSD::MinSD(LAMMPS *lmp) : MinLineSearch(lmp) {} int MinSD::iterate(int maxiter) { int i,m,n,fail,ntimestep; - double fdotf,fdotfloc; + double fdotf; double *fatom,*hatom; // initialize working vectors -- GitLab From f7a6edd5f97de8bfc59156abddd9495e077808a7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 25 Oct 2019 15:32:12 -0400 Subject: [PATCH 451/487] fix typos --- src/min_quickmin.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp index 15563e3c8f..5f3728153a 100644 --- a/src/min_quickmin.cpp +++ b/src/min_quickmin.cpp @@ -217,8 +217,8 @@ int MinQuickMin::iterate(int maxiter) if (update->ftol > 0.0) { if (normstyle == MAX) fdotf = fnorm_max(); // max force norm - else if (normstyle == INF) fdot = fnorm_inf(); // inf force norm - else if (normstyle == TWO) fdot = fnorm_sqr(); // Euclidean force 2-norm + else if (normstyle == INF) fdotf = fnorm_inf(); // inf force norm + else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm else error->all(FLERR,"Illegal min_modify command"); if (update->multireplica == 0) { if (fdotf < update->ftol*update->ftol) return FTOL; -- GitLab From f21b059cd4db85a443a7667bded8e5ce79b83206 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 25 Oct 2019 16:16:39 -0400 Subject: [PATCH 452/487] fix another bug in extract_compute() method of LAMMPS python module --- python/lammps.py | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/python/lammps.py b/python/lammps.py index f23268cd60..bcf24a3fb1 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -390,10 +390,15 @@ class lammps(object): def extract_compute(self,id,style,type): if id: id = id.encode() if type == 0: - if style > 0: return None - self.lib.lammps_extract_compute.restype = POINTER(c_double) - ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type) - return ptr[0] + if style == 0: + self.lib.lammps_extract_compute.restype = POINTER(c_double) + ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type) + return ptr[0] + else if style == 1: + return None + else if style == 2: + self.lib.lammps_extract_compute.restype = POINTER(c_int) + return ptr[0] if type == 1: self.lib.lammps_extract_compute.restype = POINTER(c_double) ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type) -- GitLab From 9a7caebf57492be61ffc5ecdde94c1e8139130ac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 26 Oct 2019 05:14:55 -0400 Subject: [PATCH 453/487] fix c-syntax in python error. --- python/lammps.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/python/lammps.py b/python/lammps.py index bcf24a3fb1..9a73688f65 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -394,9 +394,9 @@ class lammps(object): self.lib.lammps_extract_compute.restype = POINTER(c_double) ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type) return ptr[0] - else if style == 1: + elif style == 1: return None - else if style == 2: + elif style == 2: self.lib.lammps_extract_compute.restype = POINTER(c_int) return ptr[0] if type == 1: -- GitLab From b3dbf7925a6f30ca08e48a6e0fe25ec1b6f2c26e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 21 Oct 2019 03:09:02 -0400 Subject: [PATCH 454/487] print warning when GPU pair style increases the communication cutoff --- doc/src/Errors_warnings.txt | 5 +++++ src/GPU/gpu_extra.h | 5 +++++ src/GPU/pair_sw_gpu.cpp | 5 ++++- src/GPU/pair_tersoff_gpu.cpp | 5 ++++- src/GPU/pair_tersoff_mod_gpu.cpp | 5 ++++- src/GPU/pair_tersoff_zbl_gpu.cpp | 5 ++++- src/GPU/pair_vashishta_gpu.cpp | 6 ++++-- 7 files changed, 30 insertions(+), 6 deletions(-) diff --git a/doc/src/Errors_warnings.txt b/doc/src/Errors_warnings.txt index 749731fc4f..06474e1bb3 100644 --- a/doc/src/Errors_warnings.txt +++ b/doc/src/Errors_warnings.txt @@ -390,6 +390,11 @@ have fully consistent image flags, since some bonds will cross periodic boundaries and connect two atoms with the same image flag. :dd +{Increasing communication cutoff for GPU style} :dt + +The pair style has increased the communication cutoff to be consistent with +the communication cutoff requirements for this pair style when run on the GPU. :dd + {KIM Model does not provide 'energy'; Potential energy will be zero} :dt Self-explanatory. :dd diff --git a/src/GPU/gpu_extra.h b/src/GPU/gpu_extra.h index 111d13c563..115e1f0574 100644 --- a/src/GPU/gpu_extra.h +++ b/src/GPU/gpu_extra.h @@ -133,4 +133,9 @@ E: Unknown error in GPU library Self-explanatory. +W: Increasing communication cutoff for GPU style + +The pair style has increased the communication cutoff to be consistent with +the communication cutoff requirements for this pair style when run on the GPU. + */ diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index 8999cb6c47..906f8a7e83 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -206,8 +206,11 @@ void PairSWGPU::init_style() neighbor->requests[irequest]->ghost = 1; } - if (comm->cutghostuser < (2.0*cutmax + neighbor->skin) ) + if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { comm->cutghostuser=2.0*cutmax + neighbor->skin; + if (comm->me == 0) + error->warning(FLERR,"Increasing communication cutoff for GPU style"); + } } /* ---------------------------------------------------------------------- diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index e0dc021b57..15fc5c95da 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -240,8 +240,11 @@ void PairTersoffGPU::init_style() neighbor->requests[irequest]->ghost = 1; } - if (comm->cutghostuser < (2.0*cutmax + neighbor->skin) ) + if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { comm->cutghostuser = 2.0*cutmax + neighbor->skin; + if (comm->me == 0) + error->warning(FLERR,"Increasing communication cutoff for GPU style"); + } } /* ---------------------------------------------------------------------- diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index a17efb55e8..2ff09c3248 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -232,8 +232,11 @@ void PairTersoffMODGPU::init_style() neighbor->requests[irequest]->ghost = 1; } - if (comm->cutghostuser < (2.0*cutmax + neighbor->skin) ) + if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { comm->cutghostuser = 2.0*cutmax + neighbor->skin; + if (comm->me == 0) + error->warning(FLERR,"Increasing communication cutoff for GPU style"); + } } /* ---------------------------------------------------------------------- diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index 765d25f8e6..b8d02f09ab 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -254,8 +254,11 @@ void PairTersoffZBLGPU::init_style() neighbor->requests[irequest]->ghost = 1; } - if (comm->cutghostuser < (2.0*cutmax + neighbor->skin) ) + if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { comm->cutghostuser = 2.0*cutmax + neighbor->skin; + if (comm->me == 0) + error->warning(FLERR,"Increasing communication cutoff for GPU style"); + } } /* ---------------------------------------------------------------------- diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index 3b74e5685e..56199f7e54 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -234,9 +234,11 @@ void PairVashishtaGPU::init_style() neighbor->requests[irequest]->ghost = 1; } - if (comm->cutghostuser < (2.0*cutmax + neighbor->skin) ) + if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) { comm->cutghostuser=2.0*cutmax + neighbor->skin; - + if (comm->me == 0) + error->warning(FLERR,"Increasing communication cutoff for GPU style"); + } } /* ---------------------------------------------------------------------- -- GitLab From a0d74ca2ae7dcfdc75c1eec58c43607a4b203573 Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Sun, 27 Oct 2019 22:31:00 -0700 Subject: [PATCH 455/487] Bug fix for gay-berne potential when mu != 1.0. --- doc/src/PDF/pair_gayberne_extra.pdf | Bin 99860 -> 99902 bytes doc/src/PDF/pair_gayberne_extra.tex | 2 +- lib/gpu/lal_gayberne.cu | 7 ++-- src/ASPHERE/pair_gayberne.cpp | 46 ++++++++++++------------- src/USER-INTEL/pair_gayberne_intel.cpp | 21 ++++++----- 5 files changed, 36 insertions(+), 40 deletions(-) diff --git a/doc/src/PDF/pair_gayberne_extra.pdf b/doc/src/PDF/pair_gayberne_extra.pdf index b794ac3382f2ed43d801ff97f68c81ae60eb8ac3..5ac8bd051bd371b5b6580ea8b67f03a0f3662afe 100644 GIT binary patch delta 2643 zcmbQz!?v%7ZNm})CJVF43ph0D_eS0ByX_`aJAeIy+g=@4Pwy)~ZZN^Lh_PpnjuE3+ z!JdXW6CWQ;OH1nAGx_gtTh}0w-H|HM+a687xOVyKU3$w``F(!+_3Hio(>G2Ea>))Y 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zSX!F6nK~M~xEh$bn!6d8xVX6*nHw0o8JHN^DcBHH63eCUlbV-alA&N|W~cyZQpujS z7COiv()zIYk!Z`2=ni+4WL~e}B@hljZOUTIaA zTBKPcC~)zrUDT1Z)T?Ue3ibSC#kqueOuSU(5ESD&JJ4-+Ohyl9V!r cndv{6mjw%PP8Vxql;^a}0MCcz2LJ#7 diff --git a/doc/src/PDF/pair_gayberne_extra.tex b/doc/src/PDF/pair_gayberne_extra.tex index a63ab2b1ce..0568b54dcf 100644 --- a/doc/src/PDF/pair_gayberne_extra.tex +++ b/doc/src/PDF/pair_gayberne_extra.tex @@ -131,7 +131,7 @@ and $$ \frac{ \partial \chi_{12} }{ \partial \mathbf{q}_i } = 4.0 \cdot r^{-2} \cdot \mathbf{A}_i (- \mathbf{\iota}^T \cdot \mathbf{B}_i -\times \mathbf{\iota} ). $$ +\times \mathbf{\iota} ) \cdot \mu \cdot \chi_{12}^{ ( \mu -1 ) / \mu}. $$ For the derivative of the $\eta$ term, we were unable to find a matrix expression due to the determinant. Let $a_{mi}$ be the mth row of the diff --git a/lib/gpu/lal_gayberne.cu b/lib/gpu/lal_gayberne.cu index dc6e00ec82..cd1ee59fc6 100644 --- a/lib/gpu/lal_gayberne.cu +++ b/lib/gpu/lal_gayberne.cu @@ -316,10 +316,9 @@ __kernel void k_gayberne(const __global numtyp4 *restrict x_, numtyp tempv[3]; gpu_row_times3(iota,b1,tempv); gpu_cross3(tempv,iota,tchi); - temp1 = (numtyp)-4.0*ir*ir; - tchi[0] *= temp1; - tchi[1] *= temp1; - tchi[2] *= temp1; + tchi[0] *= temp2; + tchi[1] *= temp2; + tchi[2] *= temp2; } numtyp temp2 = factor_lj*eta*chi; diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp index ea5a7e9aaa..7dd5270309 100644 --- a/src/ASPHERE/pair_gayberne.cpp +++ b/src/ASPHERE/pair_gayberne.cpp @@ -28,7 +28,6 @@ #include "citeme.h" #include "memory.h" #include "error.h" -#include "utils.h" using namespace LAMMPS_NS; @@ -461,20 +460,20 @@ void PairGayBerne::read_restart(FILE *fp) int i,j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) { - if (me == 0) utils::sfread(FLERR,&setwell[i],sizeof(int),1,fp,NULL,error); + if (me == 0) fread(&setwell[i],sizeof(int),1,fp); MPI_Bcast(&setwell[i],1,MPI_INT,0,world); if (setwell[i]) { - if (me == 0) utils::sfread(FLERR,&well[i][0],sizeof(double),3,fp,NULL,error); + if (me == 0) fread(&well[i][0],sizeof(double),3,fp); MPI_Bcast(&well[i][0],3,MPI_DOUBLE,0,world); } for (j = i; j <= atom->ntypes; j++) { - if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); + 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) { - utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); + fread(&epsilon[i][j],sizeof(double),1,fp); + fread(&sigma[i][j],sizeof(double),1,fp); + fread(&cut[i][j],sizeof(double),1,fp); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -506,12 +505,12 @@ void PairGayBerne::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - utils::sfread(FLERR,&gamma,sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&upsilon,sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&mu,sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); - utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); - utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + fread(&gamma,sizeof(double),1,fp); + fread(&upsilon,sizeof(double),1,fp); + fread(&mu,sizeof(double),1,fp); + fread(&cut_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); } MPI_Bcast(&gamma,1,MPI_DOUBLE,0,world); MPI_Bcast(&upsilon,1,MPI_DOUBLE,0,world); @@ -644,10 +643,10 @@ double PairGayBerne::gayberne_analytic(const int i,const int j,double a1[3][3], dchi[2] = temp2*(iota[2]-temp1*r12hat[2]); temp1 = -eta*u_r; - temp2 = eta*chi; - fforce[0] = temp1*dchi[0]-temp2*dUr[0]; - fforce[1] = temp1*dchi[1]-temp2*dUr[1]; - fforce[2] = temp1*dchi[2]-temp2*dUr[2]; + temp3 = eta*chi; + fforce[0] = temp1*dchi[0]-temp3*dUr[0]; + fforce[1] = temp1*dchi[1]-temp3*dUr[1]; + fforce[2] = temp1*dchi[2]-temp3*dUr[2]; // torque for particle 1 and 2 // compute dUr @@ -668,18 +667,17 @@ double PairGayBerne::gayberne_analytic(const int i,const int j,double a1[3][3], MathExtra::vecmat(iota,b1,tempv); MathExtra::cross3(tempv,iota,dchi); - temp1 = -4.0/rsq; - dchi[0] *= temp1; - dchi[1] *= temp1; - dchi[2] *= temp1; + dchi[0] *= temp2; + dchi[1] *= temp2; + dchi[2] *= temp2; double dchi2[3]; if (newton_pair || j < nlocal) { MathExtra::vecmat(iota,b2,tempv); MathExtra::cross3(tempv,iota,dchi2); - dchi2[0] *= temp1; - dchi2[1] *= temp1; - dchi2[2] *= temp1; + dchi2[0] *= temp2; + dchi2[1] *= temp2; + dchi2[2] *= temp2; } // compute d_eta diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp index 862dee2287..30e61f67b9 100644 --- a/src/USER-INTEL/pair_gayberne_intel.cpp +++ b/src/USER-INTEL/pair_gayberne_intel.cpp @@ -555,10 +555,10 @@ void PairGayBerneIntel::eval(const int offload, const int vflag, dchi_2 = temp2 * (iota_2 - temp1 * r12hat_2); temp1 = -eta * u_r; - temp2 = eta * chi; - fforce_0 = temp1 * dchi_0 - temp2 * dUr_0; - fforce_1 = temp1 * dchi_1 - temp2 * dUr_1; - fforce_2 = temp1 * dchi_2 - temp2 * dUr_2; + temp3 = eta * chi; + fforce_0 = temp1 * dchi_0 - temp3 * dUr_0; + fforce_1 = temp1 * dchi_1 - temp3 * dUr_1; + fforce_2 = temp1 * dchi_2 - temp3 * dUr_2; // torque for particle 1 and 2 // compute dUr @@ -579,18 +579,17 @@ void PairGayBerneIntel::eval(const int offload, const int vflag, ME_vecmat(iota, b1, tempv); ME_cross3(tempv, iota, dchi); - temp1 = (flt_t)-4.0 / rsq_form[jj]; - dchi_0 *= temp1; - dchi_1 *= temp1; - dchi_2 *= temp1; + dchi_0 *= temp2; + dchi_1 *= temp2; + dchi_2 *= temp2; flt_t dchi2_0, dchi2_1, dchi2_2; if (NEWTON_PAIR) { ME_vecmat(iota, b2, tempv); ME_cross3(tempv, iota, dchi2); - dchi2_0 *= temp1; - dchi2_1 *= temp1; - dchi2_2 *= temp1; + dchi2_0 *= temp2; + dchi2_1 *= temp2; + dchi2_2 *= temp2; } // compute d_eta -- GitLab From c7900cee5564dbe1e5cd07cbf11d72c8e4cbcc2d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 28 Oct 2019 09:06:03 -0400 Subject: [PATCH 456/487] partial2 is never initialized changing code to be like ewald/dipole instead --- src/KSPACE/ewald_dipole_spin.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp index 43fbd0a01b..20f344e5a1 100644 --- a/src/KSPACE/ewald_dipole_spin.cpp +++ b/src/KSPACE/ewald_dipole_spin.cpp @@ -384,7 +384,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag) int kx,ky,kz; double cypz,sypz,exprl,expim; - double partial,partial2,partial_peratom; + double partial,partial_peratom; double vcik[6]; double mudotk; @@ -427,19 +427,19 @@ void EwaldDipoleSpin::compute(int eflag, int vflag) // compute field for torque calculation partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k]; - tk[i][0] += partial2*eg[k][0]; - tk[i][1] += partial2*eg[k][1]; - tk[i][2] += partial2*eg[k][2]; + tk[i][0] += partial_peratom*eg[k][0]; + tk[i][1] += partial_peratom*eg[k][1]; + tk[i][2] += partial_peratom*eg[k][2]; // total and per-atom virial correction - + vc[k][0] += vcik[0] = -(partial_peratom * spx * eg[k][0]); vc[k][1] += vcik[1] = -(partial_peratom * spy * eg[k][1]); vc[k][2] += vcik[2] = -(partial_peratom * spz * eg[k][2]); vc[k][3] += vcik[3] = -(partial_peratom * spx * eg[k][1]); vc[k][4] += vcik[4] = -(partial_peratom * spx * eg[k][2]); vc[k][5] += vcik[5] = -(partial_peratom * spy * eg[k][2]); - + // taking re-part of struct_fact x exp(i*k*ri) // (for per-atom energy and virial calc.) -- GitLab From fe5d62c82d0626b1284ef2d721eb59c94e420e5d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 28 Oct 2019 09:08:33 -0400 Subject: [PATCH 457/487] whitespace cleanup --- src/KSPACE/ewald_dipole.cpp | 98 ++++++++++++------------- src/KSPACE/ewald_dipole_spin.cpp | 120 +++++++++++++++---------------- src/KSPACE/pppm_dipole.cpp | 6 +- src/KSPACE/pppm_dipole_spin.cpp | 26 +++---- 4 files changed, 125 insertions(+), 125 deletions(-) diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp index cce63f2b6f..a003ce91fd 100644 --- a/src/KSPACE/ewald_dipole.cpp +++ b/src/KSPACE/ewald_dipole.cpp @@ -69,7 +69,7 @@ void EwaldDipole::init() } // error check - + dipoleflag = atom->mu?1:0; qsum_qsq(0); // q[i] might not be declared ? @@ -77,13 +77,13 @@ void EwaldDipole::init() error->all(FLERR,"Cannot (yet) use charges with Kspace style EwaldDipole"); triclinic_check(); - + // no triclinic ewald dipole (yet) - + triclinic = domain->triclinic; if (triclinic) error->all(FLERR,"Cannot (yet) use EwaldDipole with triclinic box"); - + if (domain->dimension == 2) error->all(FLERR,"Cannot use EwaldDipole with 2d simulation"); @@ -91,7 +91,7 @@ void EwaldDipole::init() if (dipoleflag && strcmp(update->unit_style,"electron") == 0) error->all(FLERR,"Cannot (yet) use 'electron' units with dipoles"); - + if (slabflag == 0 && domain->nonperiodic > 0) error->all(FLERR,"Cannot use nonperiodic boundaries with EwaldDipole"); if (slabflag) { @@ -154,13 +154,13 @@ void EwaldDipole::init() if (!gewaldflag) { if (accuracy <= 0.0) error->all(FLERR,"KSpace accuracy must be > 0"); - + // initial guess with old method - + g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*mu2); if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff; else g_ewald = sqrt(-log(g_ewald)) / cutoff; - + // try Newton solver double g_ewald_new = @@ -246,7 +246,7 @@ void EwaldDipole::setup() double err; kxmax = 1; kymax = 1; - kzmax = 1; + kzmax = 1; // set kmax in 3 directions to respect accuracy @@ -340,7 +340,7 @@ double EwaldDipole::rms_dipole(int km, double prd, bigint natoms) if (natoms == 0) natoms = 1; // avoid division by zero // error from eq.(46), Wang et al., JCP 115, 6351 (2001) - + double value = 8*MY_PI*mu2*g_ewald/volume * sqrt(2*MY_PI*km*km*km/(15.0*natoms)) * exp(-MY_PI*MY_PI*km*km/(g_ewald*g_ewald*prd*prd)); @@ -428,7 +428,7 @@ void EwaldDipole::compute(int eflag, int vflag) for (i = 0; i < nlocal; i++) { for (j = 0; j<6; j++) vcik[j] = 0.0; - + // re-evaluating mu dot k mudotk = mu[i][0]*kx*unitk[0] + mu[i][1]*ky*unitk[1] + mu[i][2]*kz*unitk[2]; @@ -461,7 +461,7 @@ void EwaldDipole::compute(int eflag, int vflag) vc[k][3] += vcik[3] = -(partial_peratom * mu[i][0] * eg[k][1]); vc[k][4] += vcik[4] = -(partial_peratom * mu[i][0] * eg[k][2]); vc[k][5] += vcik[5] = -(partial_peratom * mu[i][1] * eg[k][2]); - + // taking re-part of struct_fact x exp(i*k*ri) // (for per-atom energy and virial calc.) @@ -469,7 +469,7 @@ void EwaldDipole::compute(int eflag, int vflag) if (eflag_atom) eatom[i] += mudotk*ug[k]*partial_peratom; if (vflag_atom) for (j = 0; j < 6; j++) - vatom[i][j] += (ug[k]*mudotk*vg[k][j]*partial_peratom - vcik[j]); + vatom[i][j] += (ug[k]*mudotk*vg[k][j]*partial_peratom - vcik[j]); } } } @@ -518,7 +518,7 @@ void EwaldDipole::compute(int eflag, int vflag) if (eflag_atom) { for (i = 0; i < nlocal; i++) { eatom[i] -= (mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]) - *2.0*g3/3.0/MY_PIS; + *2.0*g3/3.0/MY_PIS; eatom[i] *= muscale; } } @@ -556,7 +556,7 @@ void EwaldDipole::eik_dot_r() // loop on n kpoints and nlocal atoms // (k,0,0), (0,l,0), (0,0,m) - + // loop 1: k=1, l=1, m=1 // define first val. of cos and sin @@ -596,7 +596,7 @@ void EwaldDipole::eik_dot_r() cs[m-1][ic][i]*sn[1][ic][i]; cs[-m][ic][i] = cs[m][ic][i]; sn[-m][ic][i] = -sn[m][ic][i]; - mudotk = (mu[i][ic]*m*unitk[ic]); + mudotk = (mu[i][ic]*m*unitk[ic]); cstr1 += mudotk*cs[m][ic][i]; sstr1 += mudotk*sn[m][ic][i]; } @@ -617,19 +617,19 @@ void EwaldDipole::eik_dot_r() cstr2 = 0.0; sstr2 = 0.0; for (i = 0; i < nlocal; i++) { - mux = mu[i][0]; - muy = mu[i][1]; + mux = mu[i][0]; + muy = mu[i][1]; - // dir 1: (k,l,0) - mudotk = (mux*k*unitk[0] + muy*l*unitk[1]); + // dir 1: (k,l,0) + mudotk = (mux*k*unitk[0] + muy*l*unitk[1]); cstr1 += mudotk*(cs[k][0][i]*cs[l][1][i]-sn[k][0][i]*sn[l][1][i]); sstr1 += mudotk*(sn[k][0][i]*cs[l][1][i]+cs[k][0][i]*sn[l][1][i]); - - // dir 2: (k,-l,0) - mudotk = (mux*k*unitk[0] - muy*l*unitk[1]); + + // dir 2: (k,-l,0) + mudotk = (mux*k*unitk[0] - muy*l*unitk[1]); cstr2 += mudotk*(cs[k][0][i]*cs[l][1][i]+sn[k][0][i]*sn[l][1][i]); sstr2 += mudotk*(sn[k][0][i]*cs[l][1][i]-cs[k][0][i]*sn[l][1][i]); - } + } sfacrl[n] = cstr1; sfacim[n++] = sstr1; sfacrl[n] = cstr2; @@ -649,16 +649,16 @@ void EwaldDipole::eik_dot_r() cstr2 = 0.0; sstr2 = 0.0; for (i = 0; i < nlocal; i++) { - muy = mu[i][1]; - muz = mu[i][2]; + muy = mu[i][1]; + muz = mu[i][2]; - // dir 1: (0,l,m) - mudotk = (muy*l*unitk[1] + muz*m*unitk[2]); + // dir 1: (0,l,m) + mudotk = (muy*l*unitk[1] + muz*m*unitk[2]); cstr1 += mudotk*(cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]); sstr1 += mudotk*(sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]); - - // dir 2: (0,l,-m) - mudotk = (muy*l*unitk[1] - muz*m*unitk[2]); + + // dir 2: (0,l,-m) + mudotk = (muy*l*unitk[1] - muz*m*unitk[2]); cstr2 += mudotk*(cs[l][1][i]*cs[m][2][i]+sn[l][1][i]*sn[m][2][i]); sstr2 += mudotk*(sn[l][1][i]*cs[m][2][i]-cs[l][1][i]*sn[m][2][i]); } @@ -681,16 +681,16 @@ void EwaldDipole::eik_dot_r() cstr2 = 0.0; sstr2 = 0.0; for (i = 0; i < nlocal; i++) { - mux = mu[i][0]; - muz = mu[i][2]; + mux = mu[i][0]; + muz = mu[i][2]; - // dir 1: (k,0,m) - mudotk = (mux*k*unitk[0] + muz*m*unitk[2]); + // dir 1: (k,0,m) + mudotk = (mux*k*unitk[0] + muz*m*unitk[2]); cstr1 += mudotk*(cs[k][0][i]*cs[m][2][i]-sn[k][0][i]*sn[m][2][i]); sstr1 += mudotk*(sn[k][0][i]*cs[m][2][i]+cs[k][0][i]*sn[m][2][i]); - - // dir 2: (k,0,-m) - mudotk = (mux*k*unitk[0] - muz*m*unitk[2]); + + // dir 2: (k,0,-m) + mudotk = (mux*k*unitk[0] - muz*m*unitk[2]); cstr2 += mudotk*(cs[k][0][i]*cs[m][2][i]+sn[k][0][i]*sn[m][2][i]); sstr2 += mudotk*(sn[k][0][i]*cs[m][2][i]-cs[k][0][i]*sn[m][2][i]); } @@ -719,33 +719,33 @@ void EwaldDipole::eik_dot_r() cstr4 = 0.0; sstr4 = 0.0; for (i = 0; i < nlocal; i++) { - mux = mu[i][0]; - muy = mu[i][1]; - muz = mu[i][2]; + mux = mu[i][0]; + muy = mu[i][1]; + muz = mu[i][2]; - // dir 1: (k,l,m) - mudotk = (mux*k*unitk[0] + muy*l*unitk[1] + muz*m*unitk[2]); + // dir 1: (k,l,m) + mudotk = (mux*k*unitk[0] + muy*l*unitk[1] + muz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; cstr1 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); sstr1 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm); - // dir 2: (k,-l,m) - mudotk = (mux*k*unitk[0] - muy*l*unitk[1] + muz*m*unitk[2]); + // dir 2: (k,-l,m) + mudotk = (mux*k*unitk[0] - muy*l*unitk[1] + muz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; cstr2 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); sstr2 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm); - // dir 3: (k,l,-m) - mudotk = (mux*k*unitk[0] + muy*l*unitk[1] - muz*m*unitk[2]); + // dir 3: (k,l,-m) + mudotk = (mux*k*unitk[0] + muy*l*unitk[1] - muz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; cstr3 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); sstr3 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm); - // dir 4: (k,-l,-m) - mudotk = (mux*k*unitk[0] - muy*l*unitk[1] - muz*m*unitk[2]); + // dir 4: (k,-l,-m) + mudotk = (mux*k*unitk[0] - muy*l*unitk[1] - muz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; cstr4 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp index 20f344e5a1..531f4cdec5 100644 --- a/src/KSPACE/ewald_dipole_spin.cpp +++ b/src/KSPACE/ewald_dipole_spin.cpp @@ -41,12 +41,12 @@ EwaldDipoleSpin::EwaldDipoleSpin(LAMMPS *lmp) : { dipoleflag = 0; spinflag = 1; - - hbar = force->hplanck/MY_2PI; // eV/(rad.THz) - mub = 9.274e-4; // in A.Ang^2 - mu_0 = 785.15; // in eV/Ang/A^2 - mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3 - mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz + + hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + mub = 9.274e-4; // in A.Ang^2 + mu_0 = 785.15; // in eV/Ang/A^2 + mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3 + mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz } /* ---------------------------------------------------------------------- @@ -67,17 +67,17 @@ void EwaldDipoleSpin::init() } // error check - + spinflag = atom->sp?1:0; triclinic_check(); - + // no triclinic ewald spin (yet) - + triclinic = domain->triclinic; if (triclinic) error->all(FLERR,"Cannot (yet) use EwaldDipoleSpin with triclinic box"); - + if (domain->dimension == 2) error->all(FLERR,"Cannot use EwaldDipoleSpin with 2d simulation"); @@ -85,7 +85,7 @@ void EwaldDipoleSpin::init() if ((spinflag && strcmp(update->unit_style,"metal")) != 0) error->all(FLERR,"'metal' units have to be used with spins"); - + if (slabflag == 0 && domain->nonperiodic > 0) error->all(FLERR,"Cannot use nonperiodic boundaries with EwaldDipoleSpin"); if (slabflag) { @@ -144,13 +144,13 @@ void EwaldDipoleSpin::init() if (!gewaldflag) { if (accuracy <= 0.0) error->all(FLERR,"KSpace accuracy must be > 0"); - + // initial guess with old method - + g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*mu2); if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff; else g_ewald = sqrt(-log(g_ewald)) / cutoff; - + // try Newton solver double g_ewald_new = @@ -236,7 +236,7 @@ void EwaldDipoleSpin::setup() double err; kxmax = 1; kymax = 1; - kzmax = 1; + kzmax = 1; // set kmax in 3 directions to respect accuracy @@ -404,7 +404,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag) for (j = 0; j<6; j++) vcik[j] = 0.0; // re-evaluating sp dot k - + spx = sp[i][0]*sp[i][3]; spy = sp[i][1]*sp[i][3]; spz = sp[i][2]*sp[i][3]; @@ -447,13 +447,13 @@ void EwaldDipoleSpin::compute(int eflag, int vflag) if (eflag_atom) eatom[i] += mudotk*ug[k]*partial_peratom; if (vflag_atom) for (j = 0; j < 6; j++) - vatom[i][j] += (ug[k]*mudotk*vg[k][j]*partial_peratom - vcik[j]); + vatom[i][j] += (ug[k]*mudotk*vg[k][j]*partial_peratom - vcik[j]); } } } // force and mag. precession vectors calculation - + const double spscale = mub2mu0 * scale; const double spscale2 = mub2mu0hbinv * scale; @@ -465,7 +465,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag) fm_long[i][1] += spscale2 * tk[i][1]; if (slabflag != 2) fm_long[i][2] += spscale2 * tk[i][3]; } - + // sum global energy across Kspace vevs and add in volume-dependent term // taking the re-part of struct_fact_i x struct_fact_j // substracting self energy and scaling @@ -496,11 +496,11 @@ void EwaldDipoleSpin::compute(int eflag, int vflag) if (evflag_atom) { if (eflag_atom) { for (i = 0; i < nlocal; i++) { - spx = sp[i][0]*sp[i][3]; - spy = sp[i][1]*sp[i][3]; - spz = sp[i][2]*sp[i][3]; + spx = sp[i][0]*sp[i][3]; + spy = sp[i][1]*sp[i][3]; + spz = sp[i][2]*sp[i][3]; eatom[i] -= (spx*spx + spy*spy + spz*spz) - *2.0*g3/3.0/MY_PIS; + *2.0*g3/3.0/MY_PIS; eatom[i] *= spscale; } } @@ -540,7 +540,7 @@ void EwaldDipoleSpin::eik_dot_r() // store n values of sum_j[ (mu_j dot k) exp(-k dot r_j) ] // (k,0,0), (0,l,0), (0,0,m) - + // loop 1: k=1, l=1, m=1 // define first val. of cos and sin @@ -556,7 +556,7 @@ void EwaldDipoleSpin::eik_dot_r() sn[1][ic][i] = sin(unitk[ic]*x[i][ic]); cs[-1][ic][i] = cs[1][ic][i]; sn[-1][ic][i] = -sn[1][ic][i]; - spi = sp[i][ic]*sp[i][3]; + spi = sp[i][ic]*sp[i][3]; mudotk = (spi*unitk[ic]); cstr1 += mudotk*cs[1][ic][i]; sstr1 += mudotk*sn[1][ic][i]; @@ -581,8 +581,8 @@ void EwaldDipoleSpin::eik_dot_r() cs[m-1][ic][i]*sn[1][ic][i]; cs[-m][ic][i] = cs[m][ic][i]; sn[-m][ic][i] = -sn[m][ic][i]; - spi = sp[i][ic]*sp[i][3]; - mudotk = (spi*m*unitk[ic]); + spi = sp[i][ic]*sp[i][3]; + mudotk = (spi*m*unitk[ic]); cstr1 += mudotk*cs[m][ic][i]; sstr1 += mudotk*sn[m][ic][i]; } @@ -603,19 +603,19 @@ void EwaldDipoleSpin::eik_dot_r() cstr2 = 0.0; sstr2 = 0.0; for (i = 0; i < nlocal; i++) { - spx = sp[i][0]*sp[i][3]; - spy = sp[i][1]*sp[i][3]; + spx = sp[i][0]*sp[i][3]; + spy = sp[i][1]*sp[i][3]; - // dir 1: (k,l,0) - mudotk = (spx*k*unitk[0] + spy*l*unitk[1]); + // dir 1: (k,l,0) + mudotk = (spx*k*unitk[0] + spy*l*unitk[1]); cstr1 += mudotk*(cs[k][0][i]*cs[l][1][i]-sn[k][0][i]*sn[l][1][i]); sstr1 += mudotk*(sn[k][0][i]*cs[l][1][i]+cs[k][0][i]*sn[l][1][i]); - - // dir 2: (k,-l,0) - mudotk = (spx*k*unitk[0] - spy*l*unitk[1]); + + // dir 2: (k,-l,0) + mudotk = (spx*k*unitk[0] - spy*l*unitk[1]); cstr2 += mudotk*(cs[k][0][i]*cs[l][1][i]+sn[k][0][i]*sn[l][1][i]); sstr2 += mudotk*(sn[k][0][i]*cs[l][1][i]-cs[k][0][i]*sn[l][1][i]); - } + } sfacrl[n] = cstr1; sfacim[n++] = sstr1; sfacrl[n] = cstr2; @@ -635,16 +635,16 @@ void EwaldDipoleSpin::eik_dot_r() cstr2 = 0.0; sstr2 = 0.0; for (i = 0; i < nlocal; i++) { - spy = sp[i][1]*sp[i][3]; - spz = sp[i][2]*sp[i][3]; + spy = sp[i][1]*sp[i][3]; + spz = sp[i][2]*sp[i][3]; - // dir 1: (0,l,m) - mudotk = (spy*l*unitk[1] + spz*m*unitk[2]); + // dir 1: (0,l,m) + mudotk = (spy*l*unitk[1] + spz*m*unitk[2]); cstr1 += mudotk*(cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]); sstr1 += mudotk*(sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]); - - // dir 2: (0,l,-m) - mudotk = (spy*l*unitk[1] - spz*m*unitk[2]); + + // dir 2: (0,l,-m) + mudotk = (spy*l*unitk[1] - spz*m*unitk[2]); cstr2 += mudotk*(cs[l][1][i]*cs[m][2][i]+sn[l][1][i]*sn[m][2][i]); sstr2 += mudotk*(sn[l][1][i]*cs[m][2][i]-cs[l][1][i]*sn[m][2][i]); } @@ -667,16 +667,16 @@ void EwaldDipoleSpin::eik_dot_r() cstr2 = 0.0; sstr2 = 0.0; for (i = 0; i < nlocal; i++) { - spx = sp[i][0]*sp[i][3]; - spz = sp[i][2]*sp[i][3]; + spx = sp[i][0]*sp[i][3]; + spz = sp[i][2]*sp[i][3]; - // dir 1: (k,0,m) - mudotk = (spx*k*unitk[0] + spz*m*unitk[2]); + // dir 1: (k,0,m) + mudotk = (spx*k*unitk[0] + spz*m*unitk[2]); cstr1 += mudotk*(cs[k][0][i]*cs[m][2][i]-sn[k][0][i]*sn[m][2][i]); sstr1 += mudotk*(sn[k][0][i]*cs[m][2][i]+cs[k][0][i]*sn[m][2][i]); - - // dir 2: (k,0,-m) - mudotk = (spx*k*unitk[0] - spz*m*unitk[2]); + + // dir 2: (k,0,-m) + mudotk = (spx*k*unitk[0] - spz*m*unitk[2]); cstr2 += mudotk*(cs[k][0][i]*cs[m][2][i]+sn[k][0][i]*sn[m][2][i]); sstr2 += mudotk*(sn[k][0][i]*cs[m][2][i]-cs[k][0][i]*sn[m][2][i]); } @@ -705,33 +705,33 @@ void EwaldDipoleSpin::eik_dot_r() cstr4 = 0.0; sstr4 = 0.0; for (i = 0; i < nlocal; i++) { - spx = sp[i][0]*sp[i][3]; - spy = sp[i][1]*sp[i][3]; - spz = sp[i][2]*sp[i][3]; + spx = sp[i][0]*sp[i][3]; + spy = sp[i][1]*sp[i][3]; + spz = sp[i][2]*sp[i][3]; - // dir 1: (k,l,m) - mudotk = (spx*k*unitk[0] + spy*l*unitk[1] + spz*m*unitk[2]); + // dir 1: (k,l,m) + mudotk = (spx*k*unitk[0] + spy*l*unitk[1] + spz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; cstr1 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); sstr1 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm); - // dir 2: (k,-l,m) - mudotk = (spx*k*unitk[0] - spy*l*unitk[1] + spz*m*unitk[2]); + // dir 2: (k,-l,m) + mudotk = (spx*k*unitk[0] - spy*l*unitk[1] + spz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; cstr2 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); sstr2 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm); - // dir 3: (k,l,-m) - mudotk = (spx*k*unitk[0] + spy*l*unitk[1] - spz*m*unitk[2]); + // dir 3: (k,l,-m) + mudotk = (spx*k*unitk[0] + spy*l*unitk[1] - spz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; cstr3 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); sstr3 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm); - // dir 4: (k,-l,-m) - mudotk = (spx*k*unitk[0] - spy*l*unitk[1] - spz*m*unitk[2]); + // dir 4: (k,-l,-m) + mudotk = (spx*k*unitk[0] - spy*l*unitk[1] - spz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; cstr4 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index deae3598cd..5d69ca27b6 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -834,7 +834,7 @@ void PPPMDipole::set_grid_global() while (1) { // set grid dimension - + nx_pppm = static_cast (xprd/h_x); ny_pppm = static_cast (yprd/h_y); nz_pppm = static_cast (zprd_slab/h_z); @@ -844,7 +844,7 @@ void PPPMDipole::set_grid_global() if (nz_pppm <= 1) nz_pppm = 2; // set local grid dimension - + int npey_fft,npez_fft; if (nz_pppm >= nprocs) { npey_fft = 1; @@ -2505,7 +2505,7 @@ double PPPMDipole::memory_usage() int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) * (nzhi_out-nzlo_out+1); bytes += 6 * nfft_both * sizeof(double); // vg - bytes += nfft_both * sizeof(double); // greensfn + bytes += nfft_both * sizeof(double); // greensfn bytes += nfft_both*5 * sizeof(FFT_SCALAR); // work*2*2 bytes += 9 * nbrick * sizeof(FFT_SCALAR); // ubrick*3 + vdbrick*6 bytes += nfft_both*7 * sizeof(FFT_SCALAR); // density_ffx*3 + work*2*2 diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index c53ac56ef7..38757ced21 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -57,12 +57,12 @@ PPPMDipoleSpin::PPPMDipoleSpin(LAMMPS *lmp) : { dipoleflag = 0; spinflag = 1; - - hbar = force->hplanck/MY_2PI; // eV/(rad.THz) - mub = 9.274e-4; // in A.Ang^2 - mu_0 = 785.15; // in eV/Ang/A^2 - mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3 - mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz + + hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + mub = 9.274e-4; // in A.Ang^2 + mu_0 = 785.15; // in eV/Ang/A^2 + mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3 + mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz } /* ---------------------------------------------------------------------- @@ -95,7 +95,7 @@ void PPPMDipoleSpin::init() // error check spinflag = atom->sp?1:0; - + triclinic_check(); if (triclinic != domain->triclinic) @@ -146,7 +146,7 @@ void PPPMDipoleSpin::init() // kspace TIP4P not yet supported // qdist = offset only for TIP4P fictitious charge - + qdist = 0.0; if (tip4pflag) error->all(FLERR,"Cannot yet use TIP4P with PPPMDipoleSpin"); @@ -177,7 +177,7 @@ void PPPMDipoleSpin::init() GridComm *cgtmp = NULL; int iteration = 0; - + while (order >= minorder) { if (iteration && me == 0) error->warning(FLERR,"Reducing PPPMDipoleSpin order b/c stencil extends " @@ -390,9 +390,9 @@ void PPPMDipoleSpin::compute(int eflag, int vflag) if (eflag_atom) { for (i = 0; i < nlocal; i++) { - spx = sp[i][0]*sp[i][3]; - spy = sp[i][1]*sp[i][3]; - spz = sp[i][2]*sp[i][3]; + spx = sp[i][0]*sp[i][3]; + spy = sp[i][1]*sp[i][3]; + spz = sp[i][2]*sp[i][3]; eatom[i] *= 0.5; eatom[i] -= (spx*spx + spy*spy + spz*spz)*2.0*g3/3.0/MY_PIS; eatom[i] *= spscale; @@ -552,7 +552,7 @@ void PPPMDipoleSpin::fieldforce_ik_spin() f[i][2] += spfactor*(vxz*spx + vyz*spy + vzz*spz); // store long-range mag. precessions - + const double spfactorh = mub2mu0hbinv * scale; fm_long[i][0] += spfactorh*ex; fm_long[i][1] += spfactorh*ey; -- GitLab From 98fc1deb6a3e94aaaf64c433f53df66677e119d6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 28 Oct 2019 14:03:49 -0400 Subject: [PATCH 458/487] fix typo in C++11 non-compliance pre-processor error message --- src/lmptype.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/lmptype.h b/src/lmptype.h index b220538190..c1902e7ebe 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -31,7 +31,7 @@ // C++11 check #ifndef LAMMPS_CXX98 #if __cplusplus <= 199711L - #error LAMMPS is planning to transition to C++11. Do disable this error please use a C++11 compliant compiler, enable C++11 (or later) compliance, or define LAMMPS_CXX98 in your makefile + #error LAMMPS is planning to transition to C++11. To disable this error please use a C++11 compliant compiler, enable C++11 (or later) compliance, or define LAMMPS_CXX98 in your makefile #endif #endif -- GitLab From 1962bc00eb4e5b6dc1dd9745185e424f14fbca15 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 28 Oct 2019 15:41:02 -0400 Subject: [PATCH 459/487] revert changes that would undo parts of PR #1731 --- src/ASPHERE/pair_gayberne.cpp | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp index 7dd5270309..51896aab85 100644 --- a/src/ASPHERE/pair_gayberne.cpp +++ b/src/ASPHERE/pair_gayberne.cpp @@ -28,6 +28,7 @@ #include "citeme.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -460,20 +461,20 @@ void PairGayBerne::read_restart(FILE *fp) int i,j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) { - if (me == 0) fread(&setwell[i],sizeof(int),1,fp); + if (me == 0) utils::sfread(FLERR,&setwell[i],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setwell[i],1,MPI_INT,0,world); if (setwell[i]) { - if (me == 0) fread(&well[i][0],sizeof(double),3,fp); + if (me == 0) utils::sfread(FLERR,&well[i][0],sizeof(double),3,fp,NULL,error); MPI_Bcast(&well[i][0],3,MPI_DOUBLE,0,world); } for (j = i; j <= atom->ntypes; j++) { - if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&epsilon[i][j],sizeof(double),1,fp); - fread(&sigma[i][j],sizeof(double),1,fp); - fread(&cut[i][j],sizeof(double),1,fp); + utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error); } MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); @@ -505,12 +506,12 @@ void PairGayBerne::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - fread(&gamma,sizeof(double),1,fp); - fread(&upsilon,sizeof(double),1,fp); - fread(&mu,sizeof(double),1,fp); - fread(&cut_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); + utils::sfread(FLERR,&gamma,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&upsilon,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&mu,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&gamma,1,MPI_DOUBLE,0,world); MPI_Bcast(&upsilon,1,MPI_DOUBLE,0,world); -- GitLab From 63cb88daae36d48ff148132cf1d3d382cbfb8bf4 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 29 Oct 2019 10:46:35 -0500 Subject: [PATCH 460/487] Printing the mutable parameters of the KIM portable models Calling 'kim_init' would report the mutable parameters of KIM portable models (PM) including parameter's name, data type, and extent. --- src/KIM/kim_init.cpp | 103 +++++++++++++++++++++++++++++++++++++------ src/KIM/kim_init.h | 14 +++--- 2 files changed, 99 insertions(+), 18 deletions(-) diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index a4272caa01..1d3830c275 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -13,8 +13,9 @@ /* ---------------------------------------------------------------------- Contributing authors: Axel Kohlmeyer (Temple U), - Ryan S. Elliott (UMN) - Ellad B. Tadmor (UMN) + Ryan S. Elliott (UMN), + Ellad B. Tadmor (UMN), + Yaser Afshar (UMN) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -77,6 +78,14 @@ extern "C" { #include "KIM_SimulatorHeaders.h" } +#ifdef SNUM +#undef SNUM +#endif + +#define SNUM(x) \ + static_cast(std::ostringstream() \ + << std::dec << x).str() + using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ @@ -98,11 +107,13 @@ void KimInit::command(int narg, char **arg) } else unit_conversion_mode = false; char *model_units; - determine_model_type_and_units(model_name, user_units, &model_units); + KIM_Model *pkim = NULL; + + determine_model_type_and_units(model_name, user_units, &model_units, pkim); write_log_cite(model_name); - do_init(model_name, user_units, model_units); + do_init(model_name, user_units, model_units, pkim); } @@ -156,7 +167,8 @@ void get_kim_unit_names( } // namespace void KimInit::determine_model_type_and_units(char * model_name, char * user_units, - char ** model_units) + char ** model_units, + KIM_Model *&pkim) { KIM_LengthUnit lengthUnit; KIM_EnergyUnit energyUnit; @@ -183,7 +195,6 @@ void KimInit::determine_model_type_and_units(char * model_name, { get_kim_unit_names(user_units, lengthUnit, energyUnit, chargeUnit, temperatureUnit, timeUnit, error); - KIM_Model * kim_MO; int kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased, lengthUnit, energyUnit, @@ -192,19 +203,19 @@ void KimInit::determine_model_type_and_units(char * model_name, timeUnit, model_name, &units_accepted, - &kim_MO); + &pkim); if (kim_error) error->all(FLERR,"Unable to load KIM Simulator Model."); model_type = MO; - KIM_Model_Destroy(&kim_MO); if (units_accepted) { *model_units = new char[strlen(user_units)+1]; strcpy(*model_units,user_units); return; } else if (unit_conversion_mode) { + KIM_Model_Destroy(&pkim); int const num_systems = 5; char const * const systems[num_systems] = {"metal", "real", "si", "cgs", "electron"}; @@ -219,15 +230,17 @@ void KimInit::determine_model_type_and_units(char * model_name, timeUnit, model_name, &units_accepted, - &kim_MO); - KIM_Model_Destroy(&kim_MO); + &pkim); if (units_accepted) { *model_units = new char[strlen(systems[i])+1]; strcpy(*model_units,systems[i]); return; } - } error->all(FLERR,"KIM Model does not support any lammps unit system"); + KIM_Model_Destroy(&pkim); + } + error->all(FLERR,"KIM Model does not support any lammps unit system"); } else { + KIM_Model_Destroy(&pkim); error->all(FLERR,"KIM Model does not support the requested unit system"); } } @@ -270,7 +283,7 @@ void KimInit::determine_model_type_and_units(char * model_name, /* ---------------------------------------------------------------------- */ -void KimInit::do_init(char *model_name, char *user_units, char *model_units) +void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM_Model *&pkim) { // create storage proxy fix. delete existing fix, if needed. @@ -358,6 +371,68 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units) // reset template map. KIM_SimulatorModel_OpenAndInitializeTemplateMap(simulatorModel); } + else if (model_type == MO) + { + int numberOfParameters; + KIM_Model_GetNumberOfParameters(pkim, &numberOfParameters); + + std::string mesg = "\nThis model has "; + if (numberOfParameters) + { + KIM_DataType kim_DataType; + int extent; + char const *str_name = NULL; + char const *str_desc = NULL; + + mesg += SNUM(numberOfParameters); + mesg += " mutable parameters. \n"; + + int max_len(0); + for (int i = 0; i < numberOfParameters; ++i) + { + KIM_Model_GetParameterMetadata(pkim, i, &kim_DataType, + &extent, &str_name, &str_desc); + max_len = MAX(max_len, strlen(str_name)); + } + ++max_len; + mesg += "No. | Parameter name "; + for (int i = 18; i < max_len; ++i) + mesg += " "; + mesg += "| data type | extent\n"; + for (int i = 0; i < 8 + MAX(18, max_len); ++i) + mesg += "-"; + mesg += "-----------------------\n"; + for (int i = 0; i < numberOfParameters; ++i) + { + KIM_Model_GetParameterMetadata(pkim, i, &kim_DataType, + &extent, &str_name, &str_desc); + mesg += SNUM(i+1); + for (int j = SNUM(i+1).size(); j < 8; ++j) + mesg += " "; + mesg += "| "; + mesg += str_name; + for (int j = strlen(str_name) + 1; j < MAX(18, strlen(str_name) + 1); ++j) + mesg += " "; + mesg += "| \""; + mesg += KIM_DataType_ToString(kim_DataType); + if (KIM_DataType_Equal(kim_DataType, KIM_DATA_TYPE_Integer)) + mesg += "\" | "; + else + mesg += "\" | "; + mesg += SNUM(extent); + mesg += "\n"; + } + } + else + mesg += "No mutable parameters. \n"; + + KIM_Model_Destroy(&pkim); + + if (comm->me == 0) + { + input->write_echo(mesg.c_str()); + } + } // End output to log file kim_init_log_delimiter("end"); @@ -366,7 +441,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units) /* ---------------------------------------------------------------------- */ -void KimInit::kim_init_log_delimiter(std::string const begin_end) const +void KimInit::kim_init_log_delimiter(std::string const &begin_end) const { if (comm->me == 0) { std::string mesg; @@ -506,3 +581,5 @@ void KimInit::write_log_cite(char * model_name) KIM_Collections_Destroy(&coll); } + +#undef SNUM diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h index 2b5dc520c7..62c404212b 100644 --- a/src/KIM/kim_init.h +++ b/src/KIM/kim_init.h @@ -13,8 +13,9 @@ /* ---------------------------------------------------------------------- Contributing authors: Axel Kohlmeyer (Temple U), - Ryan S. Elliott (UMN) - Ellad B. Tadmor (UMN) + Ryan S. Elliott (UMN), + Ellad B. Tadmor (UMN), + Yaser Afshar (UMN) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -67,6 +68,9 @@ CommandStyle(kim_init,KimInit) #include "pointers.h" #include +// Forward declaration. +class KIM_Model; + namespace LAMMPS_NS { class KimInit : protected Pointers { @@ -78,11 +82,11 @@ class KimInit : protected Pointers { model_type_enum model_type; bool unit_conversion_mode; - void determine_model_type_and_units(char *, char *, char **); + void determine_model_type_and_units(char *, char *, char **, KIM_Model *&); void write_log_cite(char *); - void do_init(char *, char *, char *); + void do_init(char *, char *, char *, KIM_Model *&); void do_variables(char*, char*); - void kim_init_log_delimiter(std::string const begin_end) const; + void kim_init_log_delimiter(std::string const &begin_end) const; }; } -- GitLab From 3cca4e0d2d76169b0d278c2ef41f8cafeb8da5ca Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 29 Oct 2019 11:50:28 -0500 Subject: [PATCH 461/487] New capabilities for updating KIM portable models parameters 1. Add new capabilities within LAMMPS for setting parameters of the KIM portable models (PM). The current implementation extends the 'pair_coeff' command to modify the PM parameters. A series of additional parameters after the species list is the input to the modified command. Each set of the other setting is parameter name, range of array indices, and corresponding parameter values. 2. Add two getters to the PairKIM class to get the KIM_Model object, and the atom type list outside the 'pair_kim' command for ease of use and extension ability of a new 'kim_param' command. --- src/KIM/pair_kim.cpp | 164 +++++++++++++++++++++++++++++++++++++++++-- src/KIM/pair_kim.h | 9 +++ 2 files changed, 169 insertions(+), 4 deletions(-) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 43b444418a..e54c76397f 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -14,6 +14,7 @@ /* ---------------------------------------------------------------------- Contributing authors: Ryan S. Elliott (UMinn) Axel Kohlmeyer (Temple U) + Yaser Afshar (UMN) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -57,6 +58,7 @@ #include #include #include +#include #include "atom.h" #include "comm.h" #include "force.h" @@ -66,6 +68,7 @@ #include "update.h" #include "memory.h" #include "domain.h" +#include "utils.h" #include "error.h" using namespace LAMMPS_NS; @@ -330,6 +333,14 @@ void PairKIM::settings(int narg, char **arg) set coeffs for one or more type pairs ------------------------------------------------------------------------- */ +#ifdef SNUM +#undef SNUM +#endif + +#define SNUM(x) \ + static_cast(std::ostringstream() \ + << std::dec << x).str() + void PairKIM::coeff(int narg, char **arg) { // This is called when "pair_coeff ..." is read from input @@ -339,7 +350,7 @@ void PairKIM::coeff(int narg, char **arg) if (!allocated) allocate(); - if (narg != 2 + atom->ntypes) + if (narg < 2 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); // insure I,J args are * * @@ -368,10 +379,10 @@ void PairKIM::coeff(int narg, char **arg) // Assume all species arguments are valid // errors will be detected by below - std::string atom_type_sym_list; + atom_type_list.clear(); lmps_num_unique_elements = 0; - for (i = 2; i < narg; i++) { - atom_type_sym_list += std::string(" ") + arg[i]; + for (i = 2; i < 2 + atom->ntypes; i++) { + atom_type_list += std::string(" ") + arg[i]; for (j = 0; j < lmps_num_unique_elements; j++) if (strcmp(arg[i],lmps_unique_elements[j]) == 0) break; lmps_map_species_to_unique[i-1] = j; @@ -421,8 +432,147 @@ void PairKIM::coeff(int narg, char **arg) error->all(FLERR, msg.c_str()); } } + // Set the new values for PM parameters + if (narg > 2 + atom->ntypes) { + // Get the number of mutable parameters in the kim model + int numberOfParameters(0); + KIM_Model_GetNumberOfParameters(pkim, &numberOfParameters); + + if (!numberOfParameters) { + std::string msg("Incorrect args for pair coefficients \n"); + msg += "This model has No mutable parameters."; + error->all(FLERR, msg.c_str()); + } + + int kimerror; + + // Parameter name + char *paramname = NULL; + + for (int i = 2 + atom->ntypes; i < narg;) { + // Parameter name + if (i < narg) + paramname = arg[i++]; + else + break; + + // Find the requested parameter within the model parameters + int param_index; + KIM_DataType kim_DataType; + int extent; + char const *str_name = NULL; + char const *str_desc = NULL; + + for (param_index = 0; param_index < numberOfParameters; ++param_index) { + kimerror = KIM_Model_GetParameterMetadata(pkim, param_index, + &kim_DataType, &extent, &str_name, &str_desc); + if (kimerror) + error->all(FLERR,"KIM GetParameterMetadata returned error"); + + if (strcmp(paramname, str_name) == 0) break; + } + + if (param_index >= numberOfParameters) { + std::string msg("Wrong argument for pair coefficients.\n"); + msg += "This Model does not have the requested '"; + msg += paramname; + msg += "' parameter."; + error->all(FLERR, msg.c_str()); + } + + // Get the index_range for the requested parameter + int nlbound(0); + int nubound(0); + + if (i < narg) { + std::string argtostr(arg[i++]); + + // Check to see if the indices range contains only integer numbers & : + if (argtostr.find_first_not_of("0123456789:") != std::string::npos) { + std::string msg("Illegal index_range.\n"); + msg += "Expected integer parameter(s) instead of '"; + msg += argtostr; + msg += "' in index_range."; + error->all(FLERR, msg.c_str()); + } + + std::string::size_type npos = argtostr.find(':'); + if (npos != std::string::npos) { + argtostr[npos] = ' '; + std::stringstream str(argtostr); + str >> nlbound >> nubound; + if (nubound < 1 || nubound > extent || + nlbound < 1 || nlbound > nubound) { + std::string msg("Illegal index_range '"); + msg += SNUM(nlbound) + "-" + SNUM(nubound); + msg += "' for '"; + msg += paramname; + msg += "' parameter with extent of '"; + msg += SNUM(extent); + msg += "' ."; + error->all(FLERR, msg.c_str()); + } + } else { + std::stringstream str(argtostr); + str >> nlbound; + if (nlbound < 1 || nlbound > extent) { + std::string msg("Illegal index '"); + msg += SNUM(nlbound) + "' for '"; + msg += paramname; + msg += "' parameter with extent of '"; + msg += SNUM(extent); + msg += "' ."; + error->all(FLERR, msg.c_str()); + } + nubound = nlbound; + } + } else { + std::string msg = + "Wrong number of arguments for pair coefficients.\n"; + msg += "Index range after parameter name is mandatory."; + error->all(FLERR, msg.c_str()); + } + + // Parameter values + if (i + nubound - nlbound < narg) { + if (KIM_DataType_Equal(kim_DataType, KIM_DATA_TYPE_Double)) { + for (int j = 0; j < nubound - nlbound + 1; ++j) { + double const V = utils::numeric(FLERR, arg[i++], true, lmp); + kimerror = KIM_Model_SetParameterDouble(pkim, param_index, + nlbound - 1 + j, V); + if (kimerror) + error->all(FLERR, "KIM SetParameterDouble returned error."); + } + } else if (KIM_DataType_Equal(kim_DataType, KIM_DATA_TYPE_Integer)) { + for (int j = 0; j < nubound - nlbound + 1; ++j) { + int const V = utils::inumeric(FLERR, arg[i++], true, lmp); + kimerror = KIM_Model_SetParameterInteger(pkim, param_index, + nlbound - 1 + j, V); + if (kimerror) + error->all(FLERR, "KIM SetParameterInteger returned error."); + } + } else + error->all(FLERR, "Wrong parameter type to update"); + } else { + std::string msg = + "Wrong number of variable values for pair coefficients.\n"; + msg += "'"; + msg += SNUM(nubound - nlbound + 1); + msg += "' values are requested for '"; + msg += paramname; + msg += "' parameter."; + error->all(FLERR, msg.c_str()); + } + } + + kimerror = KIM_Model_ClearThenRefresh(pkim); + if (kimerror) + error->all(FLERR, "KIM KIM_Model_ClearThenRefresh returned error"); + } } +#undef SNUM + /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ @@ -747,6 +897,7 @@ void PairKIM::kim_init() KIM_LANGUAGE_NAME_cpp, reinterpret_cast(get_neigh), reinterpret_cast(this)); + if (kimerror) error->all(FLERR,"Unable to set KIM call back pointer"); } @@ -778,6 +929,7 @@ void PairKIM::set_argument_pointers() reinterpret_cast(NULL)); } } + // Set KIM pointer appropriately for particalEnergy if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy, KIM_SUPPORT_STATUS_required) @@ -1009,3 +1161,7 @@ void PairKIM::set_kim_model_has_flags() error->all(FLERR,"KIM Model requires unsupported compute callback"); } } + +KIM_Model *PairKIM::get_KIM_Model() { return pkim; } + +std::string PairKIM::get_atom_type_list() { return atom_type_list; } diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h index aa33b9b271..1f2c8c8599 100644 --- a/src/KIM/pair_kim.h +++ b/src/KIM/pair_kim.h @@ -65,6 +65,7 @@ PairStyle(kim,PairKIM) // includes from KIM & LAMMPS class KIM_API_model; #include "pair.h" +#include extern "C" { #include "KIM_SimulatorHeaders.h" @@ -88,6 +89,11 @@ class PairKIM : public Pair { virtual void unpack_reverse_comm(int, int*, double*); virtual double memory_usage(); + // Get the KIM_Model object + KIM_Model *get_KIM_Model(); + + // Get the atom type list + std::string get_atom_type_list(); protected: // (nearly) all bool flags are not initialized in constructor, but set // explicitly in the indicated function. All other data members are @@ -98,6 +104,9 @@ class PairKIM : public Pair { // values set in settings() char* kim_modelname; + // list of args that map atom species to KIM elements + std::string atom_type_list; + // values set in coeff() // values set in allocate(), called by coeff() -- GitLab From c8c92189b43cb8922631c26fe6e41811578630e9 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Tue, 29 Oct 2019 11:44:40 -0500 Subject: [PATCH 462/487] New capabilities for accessing KIM portable models parameters Add an ability within LAMMPS for getting/setting KIM portable models (PM) parameters. The assumption is that the model is already known (through 'kim_init') when calling the new command. 'kim_param get' gets the value of PM parameters, where the command input includes: parameter name, & location, or indices range, and the variable(s) name / variable name + split / list /explicit to return the value(s). 'kim_param get paramname index_range varname [s|split|list|explicit]' 'kim_param set' sets the value(s) of PM parameters, where the command input includes: parameter name, & location, or indices range, and the corresponding variable(s) value(s). 'kim_param set paramname index_range value(s)' NOTE: The varable_name is the name of the lammps variable in the lammps input script and can be used in other locations in the script. --- src/KIM/kim_param.cpp | 569 ++++++++++++++++++++++++++++++++++++++++++ src/KIM/kim_param.h | 100 ++++++++ 2 files changed, 669 insertions(+) create mode 100644 src/KIM/kim_param.cpp create mode 100644 src/KIM/kim_param.h diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp new file mode 100644 index 0000000000..f5a154f2d9 --- /dev/null +++ b/src/KIM/kim_param.cpp @@ -0,0 +1,569 @@ +/* ---------------------------------------------------------------------- + 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: Yaser Afshar (UMN), + Ryan S. Elliott (UMN), + Ellad B. Tadmor (UMN) +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + This program is free software; you can redistribute it and/or modify it + under the terms of the GNU General Public License as published by the Free + Software Foundation; either version 2 of the License, or (at your option) + any later version. + + This program is distributed in the hope that it will be useful, but WITHOUT + ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or + FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for + more details. + + You should have received a copy of the GNU General Public License along with + this program; if not, see . + + Linking LAMMPS statically or dynamically with other modules is making a + combined work based on LAMMPS. Thus, the terms and conditions of the GNU + General Public License cover the whole combination. + + In addition, as a special exception, the copyright holders of LAMMPS give + you permission to combine LAMMPS with free software programs or libraries + that are released under the GNU LGPL and with code included in the standard + release of the "kim-api" under the CDDL (or modified versions of such code, + with unchanged license). You may copy and distribute such a system following + the terms of the GNU GPL for LAMMPS and the licenses of the other code + concerned, provided that you include the source code of that other code + when and as the GNU GPL requires distribution of source code. + + Note that people who make modified versions of LAMMPS are not obligated to + grant this special exception for their modified versions; it is their choice + whether to do so. The GNU General Public License gives permission to release + a modified version without this exception; this exception also makes it + possible to release a modified version which carries forward this exception. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Designed for use with the kim-api-2.1.0 (and newer) package +------------------------------------------------------------------------- */ + +#include "kim_param.h" +#include +#include +#include +#include +#include "comm.h" +#include "error.h" +#include "input.h" +#include "modify.h" +#include "variable.h" +#include "force.h" +#include "fix_store_kim.h" +#include "pair_kim.h" + +extern "C" +{ +#include "KIM_SimulatorHeaders.h" +} + +#ifdef SNUM +#undef SNUM +#endif + +#define SNUM(x) \ + static_cast(std::ostringstream() \ + << std::dec << x).str() + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +namespace +{ +void get_kim_unit_names( + char const *const system, + KIM_LengthUnit &lengthUnit, + KIM_EnergyUnit &energyUnit, + KIM_ChargeUnit &chargeUnit, + KIM_TemperatureUnit &temperatureUnit, + KIM_TimeUnit &timeUnit, + Error *error) +{ + if ((strcmp(system, "real") == 0)) { + lengthUnit = KIM_LENGTH_UNIT_A; + energyUnit = KIM_ENERGY_UNIT_kcal_mol; + chargeUnit = KIM_CHARGE_UNIT_e; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_fs; + } else if ((strcmp(system, "metal") == 0)) { + lengthUnit = KIM_LENGTH_UNIT_A; + energyUnit = KIM_ENERGY_UNIT_eV; + chargeUnit = KIM_CHARGE_UNIT_e; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_ps; + } else if ((strcmp(system, "si") == 0)) { + lengthUnit = KIM_LENGTH_UNIT_m; + energyUnit = KIM_ENERGY_UNIT_J; + chargeUnit = KIM_CHARGE_UNIT_C; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_s; + } else if ((strcmp(system, "cgs") == 0)) { + lengthUnit = KIM_LENGTH_UNIT_cm; + energyUnit = KIM_ENERGY_UNIT_erg; + chargeUnit = KIM_CHARGE_UNIT_statC; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_s; + } else if ((strcmp(system, "electron") == 0)) { + lengthUnit = KIM_LENGTH_UNIT_Bohr; + energyUnit = KIM_ENERGY_UNIT_Hartree; + chargeUnit = KIM_CHARGE_UNIT_e; + temperatureUnit = KIM_TEMPERATURE_UNIT_K; + timeUnit = KIM_TIME_UNIT_fs; + } else if ((strcmp(system, "lj") == 0)) { + error->all(FLERR, "LAMMPS unit_style lj not supported by KIM models"); + } else + error->all(FLERR, "Unknown unit_style"); +} +} // namespace + +/* ---------------------------------------------------------------------- */ + +KimParam::KimParam(LAMMPS *lmp) : Pointers(lmp) {} + +KimParam::~KimParam() {} + +void KimParam::command(int narg, char **arg) +{ + // kim_param is a command for + // getting/setting the value of a %KIM PM parameter + // + // kim_param get param_name index_range variables formatarg + // kim_param set param_name index_range values + + // kim_param get paramname 1 varname + // kim_param get paramname index_range varname_1, ..., varname_N + // kim_param get paramname index_range varname_base split + // kim_param get paramname index_range varname_base list + // kim_param set paramname index_range values + + if (narg < 4) + error->all(FLERR, "Illegal kim_param command"); + + kim_param_get = (strcmp(arg[0], "get") == 0); + kim_param_set = (strcmp(arg[0], "set") == 0); + + if (!kim_param_get && !kim_param_set) { + std::string msg("Incorrect arguments in kim_param command.\n"); + msg += "'kim_param get/set' is mandatory."; + error->all(FLERR, msg.c_str()); + } + + // Check if we called a kim_init command + // by finding fix STORE/KIM + // retrieve model name and model units. + + char *model_name; + char *model_units; + + bool isPortableModel(false); + + int const ifix = modify->find_fix("KIM_MODEL_STORE"); + if (ifix >= 0) { + FixStoreKIM *fix_store = reinterpret_cast(modify->fix[ifix]); + + KIM_SimulatorModel *simulatorModel = + reinterpret_cast( + fix_store->getptr("simulator_model")); + + isPortableModel = simulatorModel ? false : true; + if (!isPortableModel) + error->all(FLERR, "kim_param can only be used with a KIM Portable Model"); + + model_name = (char *)fix_store->getptr("model_name"); + model_units = (char *)fix_store->getptr("model_units"); + } + else + error->all(FLERR, "Must use 'kim_init' before 'kim_param'"); + + kim_param_log_delimiter("begin"); + + KIM_Model *pkim = NULL; + + std::string atom_type_list; + + int kim_error; + + bool isPairStyleAssigned = force->pair ? true : false; + if (isPairStyleAssigned) { + Pair *pair = force->pair_match("kim", 1, 0); + if (pair) { + PairKIM *pairKIM = reinterpret_cast(pair); + + pkim = pairKIM->get_KIM_Model(); + if (!pkim) + error->all(FLERR, "Unable to get the KIM Portable Model."); + + if (kim_param_set) { + atom_type_list = pairKIM->get_atom_type_list(); + if (atom_type_list.empty()) + error->all(FLERR, "The requested atom type list is empty."); + } + } else + error->all(FLERR, "Pair style is defined," + " but there is no match for kim style in lammps."); + } else { + if (kim_param_set) { + std::string msg("Wrong kim_param set command.\n"); + msg += "To set the new parameter values, pair style must be assigned.\n"; + msg += "Must use 'kim_interactions' or"; + msg += "'pair_style kim ' before 'kim_param set'"; + error->all(FLERR, msg.c_str()); + } else { + KIM_LengthUnit lengthUnit; + KIM_EnergyUnit energyUnit; + KIM_ChargeUnit chargeUnit; + KIM_TemperatureUnit temperatureUnit; + KIM_TimeUnit timeUnit; + + get_kim_unit_names(model_units, lengthUnit, energyUnit, + chargeUnit, temperatureUnit, timeUnit, + error); + + int units_accepted; + + kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased, + lengthUnit, + energyUnit, + chargeUnit, + temperatureUnit, + timeUnit, + model_name, + &units_accepted, + &pkim); + if (kim_error) + error->all(FLERR, "Unable to create KIM Portable Model."); + } + } + + // Get the number of mutable parameters in the kim model + int numberOfParameters(0); + + KIM_Model_GetNumberOfParameters(pkim, &numberOfParameters); + if (numberOfParameters) { + // Get the parameters + if (kim_param_get) { + // Parameter name + char *paramname = NULL; + // Variable name + char *varname = NULL; + + // Loop over all the arguments + for (int i = 1; i < narg;) { + // Parameter name + if (i < narg) + paramname = arg[i++]; + else + break; + + // Find the requested parameter within the model parameters + int param_index; + KIM_DataType kim_DataType; + int extent; + char const *str_name = NULL; + char const *str_desc = NULL; + + for (param_index = 0; param_index < numberOfParameters; ++param_index) { + kim_error = KIM_Model_GetParameterMetadata(pkim, param_index, + &kim_DataType, &extent, + &str_name, &str_desc); + if (kim_error) + error->all(FLERR, "KIM GetParameterMetadata returned error."); + + if (strcmp(paramname, str_name) == 0) + break; + } + + if (param_index >= numberOfParameters) { + std::string msg("Wrong argument in kim_param get command.\n"); + msg += "This Model does not have the requested '"; + msg += paramname; + msg += "' parameter."; + error->all(FLERR, msg.c_str()); + } + + // Get the index_range for the requested parameter + int nlbound(0); + int nubound(0); + + if (i < narg) { + std::string argtostr(arg[i++]); + + // Check to see if the indices range contains + // only integer numbers and/or range : + if (argtostr.find_first_not_of("0123456789:") != std::string::npos) { + std::string msg("Illegal index_range.\n"); + msg += "Expected integer parameter(s) instead of '"; + msg += argtostr; + msg += "' in index_range."; + error->all(FLERR, msg.c_str()); + } + + std::string::size_type npos = argtostr.find(':'); + if (npos != std::string::npos) { + argtostr[npos] = ' '; + std::stringstream str(argtostr); + str >> nlbound >> nubound; + if (nubound < 1 || nubound > extent || + nlbound < 1 || nlbound > nubound) { + std::string msg("Illegal index_range '"); + msg += SNUM(nlbound) + "-" + SNUM(nubound); + msg += "' for '"; + msg += paramname; + msg += "' parameter with extent of '"; + msg += SNUM(extent); + msg += "' ."; + error->all(FLERR, msg.c_str()); + } + } else { + std::stringstream str(argtostr); + str >> nlbound; + if (nlbound < 1 || nlbound > extent) { + std::string msg("Illegal index '"); + msg += SNUM(nlbound) + "' for parameter '"; + msg += paramname; + msg += "' with the extent of '"; + msg += SNUM(extent); + msg += "' ."; + error->all(FLERR, msg.c_str()); + } + nubound = nlbound; + } + } else { + std::string msg("Wrong number of arguments in "); + msg += "kim_param get command.\n"; + msg += "Index range after parameter name is mandatory."; + error->all(FLERR, msg.c_str()); + } + + int const nvars = nubound - nlbound + 1; + char **varsname = NULL; + + if (i < narg) { + // Get the variable/variable_base name + varname = arg[i++]; + } else { + std::string msg("Wrong number of arguments in "); + msg += "kim_param get command.\n"; + msg += "The LAMMPS variable name is mandatory."; + error->all(FLERR, msg.c_str()); + } + + // indicator flag for list request + bool list_requested(false); + + if (nvars > 1) { + if (i < narg) { + if (strcmp(arg[i], "split") == 0) { + varsname = new char *[nvars]; + for (int j = 0, k = nlbound; j < nvars; ++j, ++k) { + std::stringstream str; + str << varname << "_" << k; + varsname[j] = const_cast(str.str().c_str()); + } + } else if (strcmp(arg[i], "list") == 0) { + list_requested = true; + varsname = new char *[1]; + varsname[0] = varname; + // Default explicit (optional) formatarg + } else if (i - 1 + nvars < narg) { + varsname = new char *[nvars]; + --i; + for (int j = 0; j < nvars; ++j, ++i) + varsname[j] = arg[i]; + if (i < narg) { + if (strcmp(arg[i], "explicit") == 0) + ++i; + } + } else { + std::string msg("Wrong number of arguments in "); + msg += "kim_param get command.\n"; + msg += "The LAMMPS '"; + msg += SNUM(nvars); + msg += "' variable names or '"; + msg += varname; + msg += " split' is mandatory."; + error->all(FLERR, msg.c_str()); + } + } else { + std::string msg("Wrong number of arguments in "); + msg += "kim_param get command.\n"; + msg += "The LAMMPS '"; + msg += SNUM(nvars); + msg += "' variable names or '"; + msg += varname; + msg += " split/list' is mandatory."; + error->all(FLERR, msg.c_str()); + } + } else { + varsname = new char *[1]; + if (i < narg) + { + if (strcmp(arg[i], "split") == 0) + { + std::stringstream str; + str << varname << "_" << nlbound; + varsname[0] = const_cast(str.str().c_str()); + ++i; + } else { + if ((strcmp(arg[i], "list") == 0) || + (strcmp(arg[i], "explicit") == 0)) + ++i; + varsname[0] = varname; + } + } else { + varsname[0] = varname; + } + } + + char **varcmd = new char *[3]; + varcmd[1] = const_cast("string"); + + if (KIM_DataType_Equal(kim_DataType, KIM_DATA_TYPE_Double)) { + if (list_requested) { + std::stringstream str; + double V; + { + kim_error = KIM_Model_GetParameterDouble(pkim, param_index, + nlbound - 1, &V); + if (kim_error) + error->all(FLERR, "KIM GetParameterDouble returned error."); + str << V; + } + for (int j = 1; j < nvars; ++j) { + kim_error = KIM_Model_GetParameterDouble(pkim, param_index, + nlbound - 1 + j, &V); + if (kim_error) + error->all(FLERR, "KIM GetParameterDouble returned error."); + str << " " << V; + } + varcmd[0] = varsname[0]; + varcmd[2] = const_cast(str.str().c_str()); + input->variable->set(3, varcmd); + echo_var_assign(varcmd[0], varcmd[2]); + } else { + for (int j = 0; j < nvars; ++j) { + varcmd[0] = varsname[j]; + double V; + kim_error = KIM_Model_GetParameterDouble(pkim, param_index, + nlbound - 1 + j, &V); + if (kim_error) + error->all(FLERR, "KIM GetParameterDouble returned error."); + std::stringstream str; + str << V; + varcmd[2] = const_cast(str.str().c_str()); + input->variable->set(3, varcmd); + echo_var_assign(varcmd[0], varcmd[2]); + } + } + } else if (KIM_DataType_Equal(kim_DataType, KIM_DATA_TYPE_Integer)) { + if (list_requested) { + std::stringstream str; + int V; + { + kim_error = KIM_Model_GetParameterInteger(pkim, param_index, + nlbound - 1, &V); + if (kim_error) + error->all(FLERR, "KIM GetParameterInteger returned error."); + str << V; + } + for (int j = 1; j < nvars; ++j) { + kim_error = KIM_Model_GetParameterInteger(pkim, param_index, + nlbound - 1 + j, &V); + if (kim_error) + error->all(FLERR, "KIM GetParameterInteger returned error."); + str << " " << V; + } + varcmd[0] = varsname[0]; + varcmd[2] = const_cast(str.str().c_str()); + input->variable->set(3, varcmd); + echo_var_assign(varcmd[0], varcmd[2]); + } else { + for (int j = 0; j < nvars; ++j) { + varcmd[0] = varsname[j]; + int V; + kim_error = KIM_Model_GetParameterInteger(pkim, param_index, + nlbound - 1 + j, &V); + if (kim_error) + error->all(FLERR, "KIM GetParameterInteger returned error."); + std::stringstream str; + str << V; + varcmd[2] = const_cast(str.str().c_str()); + input->variable->set(3, varcmd); + echo_var_assign(varcmd[0], varcmd[2]); + } + } + } else + error->all(FLERR, "Wrong parameter type."); + + delete[] varcmd; + delete[] varsname; + } // End of loop over all the arguments + // Set the parameters + } else { + std::string set_cmd("pair_coeff * * "); + set_cmd += atom_type_list; + for (int i = 1; i < narg; ++i) { + set_cmd += " "; + set_cmd += arg[i]; + } + input->one(set_cmd.c_str()); + } + } else + error->all(FLERR, "This model has No mutable parameters."); + + if (!isPairStyleAssigned) + KIM_Model_Destroy(&pkim); + + kim_param_log_delimiter("end"); +} + +/* ---------------------------------------------------------------------- */ + +void KimParam::kim_param_log_delimiter(std::string const &begin_end) const +{ + if (comm->me == 0) { + std::string msg; + if (begin_end == "begin") { + msg = "#=== BEGIN kim-param "; + msg += kim_param_get ? "get " : "set "; + msg += "=====================================\n"; + } else if (begin_end == "end") { + msg = "#=== END kim-param "; + msg += kim_param_get ? "get " : "set "; + msg += "=======================================\n\n"; + } + input->write_echo(msg.c_str()); + } +} + +/* ---------------------------------------------------------------------- */ + +void KimParam::echo_var_assign(std::string const &name, + std::string const &value) const +{ + if (comm->me == 0) { + std::string msg; + msg += "variable " + name + " string " + value + "\n"; + input->write_echo(msg.c_str()); + } +} + +#undef SNUM diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h new file mode 100644 index 0000000000..5a9298628d --- /dev/null +++ b/src/KIM/kim_param.h @@ -0,0 +1,100 @@ +/* -*- 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: Yaser Afshar (UMN), + Ryan S. Elliott (UMN), + Ellad B. Tadmor (UMN) +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + This program is free software; you can redistribute it and/or modify it + under the terms of the GNU General Public License as published by the Free + Software Foundation; either version 2 of the License, or (at your option) + any later version. + + This program is distributed in the hope that it will be useful, but WITHOUT + ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or + FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for + more details. + + You should have received a copy of the GNU General Public License along with + this program; if not, see . + + Linking LAMMPS statically or dynamically with other modules is making a + combined work based on LAMMPS. Thus, the terms and conditions of the GNU + General Public License cover the whole combination. + + In addition, as a special exception, the copyright holders of LAMMPS give + you permission to combine LAMMPS with free software programs or libraries + that are released under the GNU LGPL and with code included in the standard + release of the "kim-api" under the CDDL (or modified versions of such code, + with unchanged license). You may copy and distribute such a system following + the terms of the GNU GPL for LAMMPS and the licenses of the other code + concerned, provided that you include the source code of that other code + when and as the GNU GPL requires distribution of source code. + + Note that people who make modified versions of LAMMPS are not obligated to + grant this special exception for their modified versions; it is their choice + whether to do so. The GNU General Public License gives permission to release + a modified version without this exception; this exception also makes it + possible to release a modified version which carries forward this exception. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Designed for use with the kim-api-2.1.0 (and newer) package +------------------------------------------------------------------------- */ + +#ifdef COMMAND_CLASS + +CommandStyle(kim_param, KimParam) + +#else + +#ifndef LMP_KIM_PARAM_H +#define LMP_KIM_PARAM_H + +#include "pointers.h" +#include + +namespace LAMMPS_NS +{ + +class KimParam : protected Pointers +{ +public: + KimParam(class LAMMPS *lmp); + + ~KimParam(); + + void command(int, char **); + +private: + void kim_param_log_delimiter(std::string const &begin_end) const; + + void echo_var_assign(std::string const &name, std::string const &value) + const; + +private: + bool kim_param_get; + bool kim_param_set; +}; + +} // namespace LAMMPS_NS + +#endif // LMP_KIM_PARAM_H +#endif // COMMAND_CLASS + +/* ERROR/WARNING messages: + +*/ -- GitLab From 5ce8860dce20c05785e47a3a9c12fa63320deac7 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Thu, 24 Oct 2019 08:58:11 -0500 Subject: [PATCH 463/487] Updating the 'kim_query' default behavior and adding the 'list' setting Adding the 'list' setting of {formatarg} (default behavior or if {formatarg} is not specified), the result is returned as a space-separated list of values in {variable}. --- src/KIM/kim_query.cpp | 38 ++++++++++++++++++++++++++++---------- 1 file changed, 28 insertions(+), 10 deletions(-) diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index 8ceefeceaf..38ae57c25a 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -13,7 +13,8 @@ /* ---------------------------------------------------------------------- Contributing authors: Axel Kohlmeyer (Temple U), - Ryan S. Elliott (UMN) + Ryan S. Elliott (UMN), + Yaser Afshar (UMN) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -105,15 +106,25 @@ void KimQuery::command(int narg, char **arg) model_name = (char *)fix_store->getptr("model_name"); } else error->all(FLERR,"Must use 'kim_init' before 'kim_query'"); - varname = arg[0]; bool split = false; if (0 == strcmp("split",arg[1])) { if (narg == 2) error->all(FLERR,"Illegal kim_query command"); + if (0 == strcmp("list",arg[2])) + error->all(FLERR,"Illegal kim_query command"); split = true; arg++; narg--; } + + // The “list” is the default setting + // the result is returned as a space-separated list of values in variable + if (0 == strcmp("list",arg[1])) { + if (narg == 2) error->all(FLERR,"Illegal kim_query command"); + if (split) error->all(FLERR,"Illegal kim_query command"); + arg++; + narg--; + } function = arg[1]; for (int i = 2; i < narg; ++i) { @@ -143,12 +154,13 @@ void KimQuery::command(int narg, char **arg) kim_query_log_delimiter("begin"); char **varcmd = new char*[3]; + varcmd[1] = (char *) "string"; + + std::stringstream ss(value); + std::string token; + if (split) { int counter = 1; - std::stringstream ss(value); - std::string token; - varcmd[1] = (char *) "string"; - while(std::getline(ss, token, ',')) { token.erase(0,token.find_first_not_of(" \n\r\t")); // ltrim token.erase(token.find_last_not_of(" \n\r\t") + 1); // rtrim @@ -161,11 +173,17 @@ void KimQuery::command(int narg, char **arg) } } else { varcmd[0] = varname; - varcmd[1] = (char *) "string"; - varcmd[2] = value; + std::string value_string; + while(std::getline(ss, token, ',')) { + token.erase(0,token.find_first_not_of(" \n\r\t")); // ltrim + token.erase(token.find_last_not_of(" \n\r\t") + 1); // rtrim + if (value_string.size() && token.size()) + value_string += " "; + value_string += token; + } + varcmd[2] = const_cast(value_string.c_str());; input->variable->set(3,varcmd); - - echo_var_assign(varname, value); + echo_var_assign(varname, value_string); } kim_query_log_delimiter("end"); -- GitLab From 63cce391caac0109fca496b96aa3901958bc05dd Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Thu, 24 Oct 2019 09:01:00 -0500 Subject: [PATCH 464/487] Adding the documentation for the new 'kim_param' command New documnetation is added and the whole document is checked and partly rewritten for clarity and errors are corrected Adding the word "Zm" to prevent the spelling error in document building check. --- doc/src/kim_commands.txt | 318 ++++++++++++++++++-- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 289 insertions(+), 30 deletions(-) diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt index 47beb776a1..e50950eae7 100644 --- a/doc/src/kim_commands.txt +++ b/doc/src/kim_commands.txt @@ -9,21 +9,37 @@ kim_init command :h3 kim_interactions command :h3 kim_query command :h3 +kim_param command :h3 [Syntax:] kim_init model user_units unitarg kim_interactions typeargs -kim_query variable formatarg query_function queryargs :pre +kim_query variable formatarg query_function queryargs +kim_param get param_name index_range variables formatarg +kim_param set param_name index_range values +:pre -model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM) -user_units = the LAMMPS "units"_units.html style assumed in the LAMMPS input script -unitarg = {unit_conversion_mode} (optional) -typeargs = atom type to species mapping (one entry per atom type) or {fixed_types} for models with a preset fixed mapping -variable = name of a (string style) variable where the result of the query is stored -formatarg = {split} (optional) -query_function = name of the OpenKIM web API query function to be used -queryargs = a series of {keyword=value} pairs that represent the web query; supported keywords depend on the query function :ul +:link(formatarg_options) +model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM) :ulb,l +user_units = the LAMMPS "units"_units.html style assumed in the LAMMPS input script :l +unitarg = {unit_conversion_mode} (optional) :l +typeargs = atom type to species mapping (one entry per atom type) or {fixed_types} for models with a preset fixed mapping :l +variable(s) = single name or list of names of (string style) LAMMPS variable(s) where a query result or parameter get result is stored. Variables that do not exist will be created by the command. :l +formatarg = {list, split, or explicit} (optional): :l +{list} = returns a single string with a list of space separated values + (e.g. "1.0 2.0 3.0"), which is placed in a LAMMPS variable as + defined by the {variable} argument. \[default for {kim_query}\] +{split} = returns the values separately in new variables with names based + on the prefix specified in {variable} and a number appended to + indicate which element in the list of values is in the variable. +{explicit} = returns the values separately in one more more variable names + provided as arguments that preceed {formatarg}. \[default for {kim_param}\] :pre +query_function = name of the OpenKIM web API query function to be used :l +queryargs = a series of {keyword=value} pairs that represent the web query; supported keywords depend on the query function :l +param_name = name of a KIM portable model parameter :l +index_range = KIM portable model parameter index range (an integer for a single element, or pair of integers separated by a colon for a range of elements) :l +values = new value(s) to replace the current value(s) of a KIM portable model parameter :l,ule [Examples:] @@ -33,9 +49,12 @@ kim_interactions Si kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode kim_interactions C H O -Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolvents Polymers__SM_039297821658_000 real +kim_init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 real kim_interactions fixed_types -kim_query a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\] :pre +kim_query a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\] +kim_param get gamma 1 varGamma +kim_param set gamma 1 3.0 +:pre [Description:] @@ -75,6 +94,7 @@ Types of IMs in OpenKIM :h4 There are two types of IMs archived in OpenKIM: +:link(PM_type) The first type is called a {KIM Portable Model} (PM). A KIM PM is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran) that conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/) Portable Model Interface (PMI) standard. A KIM PM will work seamlessly with any simulation code that supports the KIM API/PMI standard (including LAMMPS; see "complete list of supported codes"_https://openkim.org/projects-using-kim/). The second type is called a {KIM Simulator Model} (SM). A KIM SM is an IM that is implemented natively within a simulation code ({simulator}) that supports the KIM API Simulator Model Interface (SMI); in this case LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. :ol @@ -106,7 +126,7 @@ The URL for the Model Page is constructed from the https://openkim.org/id/extended_KIM_ID :pre -For example for the Stillinger-Weber potential +For example, for the Stillinger--Weber potential listed above the Model Page is located at: "https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005"_https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005 @@ -196,7 +216,8 @@ print "Cohesive Energy = $\{EcJ\} eV" The above script will end with an error in the {kim_init} line if the IM is changed to another potential for Al that does not work with {metal} -units. To address this {kim_init} offers the {unit_conversion_mode}. +units. To address this {kim_init} offers the {unit_conversion_mode} +as shown below. If unit conversion mode {is} active, then {kim_init} calls the LAMMPS "units"_units.html command to set the units to the IM's required or preferred units. Conversion factors between the IM's units and the {user_units} @@ -250,7 +271,7 @@ will work correctly for any IM for Al (KIM PM or SM) selected by the {kim_init} command. Care must be taken to apply unit conversion to dimensional variables read in -from a file. For example if a configuration of atoms is read in from a +from a file. For example, if a configuration of atoms is read in from a dump file using the "read_dump"_read_dump.html command, the following can be done to convert the box and all atomic positions to the correct units: @@ -349,14 +370,34 @@ not appear in the input script. Using OpenKIM Web Queries in LAMMPS ({kim_query}) :h5 The {kim_query} command performs a web query to retrieve the predictions -of the IM set by {kim_init} for material properties archived in -"OpenKIM"_https://openkim.org. The {kim_query} command must be preceded -by a {kim_init} command. The result of the query is stored in a -"string style variable"_variable.html, the name of which is given as the first -argument of the {kim_query command}. (For the case of multiple -return values, the optional {split} keyword can be used after the -variable name to separate the results into multiple variables; see -the "example"_#split_example below.) +of an IM set by {kim_init} for material properties archived in +"OpenKIM"_https://openkim.org. + +NOTE: The {kim_query} command must be preceded by a {kim_init} command. + +The syntax for the {kim_query} command is as follows: + +kim_query variable formatarg query_function queryargs +:pre + +The result of the query is stored in one or more +"string style variables"_variable.html as determined by the +optional {formatarg} argument "documented above"_#formatarg_options. +For the "list" setting of {formatarg} (or if {formatarg} is not +specified), the result is returned as a space-separated list of +values in {variable}. +The {formatarg} keyword "split" separates the result values into +individual variables of the form {prefix_I}, where {prefix} is set to the +{kim_query} {variable} argument and {I} ranges from 1 to the number of +returned values. The number and order of the returned values is determined +by the type of query performed. (Note that the "explicit" setting of +{formatarg} is not supported by {kim_query}.) + +NOTE: {kim_query} only supports queries that return a single result or +an array of values. More complex queries that return a JSON structure +are not currently supported. An attempt to use {kim_query} in such +cases will generate an error. + The second required argument {query_function} is the name of the query function to be called (e.g. {get_lattice_constant_cubic}). All following "arguments"_Commands_parse.html are parameters handed over to @@ -380,7 +421,7 @@ be provided to select the method of choice. See the "query documentation"_https://openkim.org/doc/repository/kim-query to see which methods are available for a given {query function}. -{kim_query} Usage Examples and Further Clarifications: :h6 +{kim_query} Usage Examples and Further Clarifications :h5 The data obtained by {kim_query} commands can be used as part of the setup or analysis phases of LAMMPS simulations. Some examples are given below. @@ -406,7 +447,6 @@ Note that in {unit_conversion_mode} the results obtained from a For example, in the above script, the lattice command would need to be changed to: "lattice fcc $\{a0\}*$\{_u_distance\}". -:link(split_example) [Define an equilibrium hcp crystal] kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal @@ -421,12 +461,11 @@ lattice custom $\{a0\} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 $\{c In this case the {kim_query} returns two arguments (since the hexagonal close packed (hcp) structure has two independent lattice constants). -The default behavior of {kim_query} returns the result as a string -with the values separated by commas. The optional keyword {split} -separates the result values into individual variables of the form -{prefix_I}, where {prefix} is set to the the {kim_query} {variable} argument -and {I} ranges from 1 to the number of returned values. The number and order of -the returned values is determined by the type of query performed. +The {formatarg} keyword "split" places the two values into +the variables {latconst_1} and {latconst_2}. (These variables are +created if they do not already exist.) For convenience the variables +{a0} and {c0} are created in order to make the remainder of the +input script more readable. [Define a crystal at finite temperature accounting for thermal expansion] @@ -477,6 +516,225 @@ In order to give credit to Test developers, the number of times results from these programs are queried is tracked. No other information about the nature of the query or its source is recorded. +Accessing KIM Model Parameters from LAMMPS ({kim_param}) :h5 + +All IMs are functional forms containing a set of +parameters. The values of these parameters are typically +selected to best reproduce a training set of quantum mechanical +calculations or available experimental data. For example, a +Lennard-Jones potential intended to model argon might have the values of +its two parameters, epsilon and sigma, fit to the +dimer dissociation energy or thermodynamic properties at a critical point +of the phase diagram. + +Normally a user employing an IM should not modify its parameters since, +as noted above, these are selected to reproduce material properties. +However, there are cases where accessing and modifying IM parameters +is desired, such as for assessing uncertainty, fitting an IM, +or working with an ensemble of IMs. As explained "above"_#IM_types, +IMs archived in OpenKIM are either Portable Models (PMs) or +Simulator Models (SMs). KIM PMs are complete independent implementations +of an IM, whereas KIM SMs are wrappers to an IM implemented within LAMMPS. +Two different mechanisms are provided for accessing IM parameters in these +two cases: + +For a KIM PM, the {kim_param} command can be used to {get} and {set} the values of the PM's parameters as explained below. +For a KIM SM, the user should consult the documentation page for the specific IM and follow instructions there for how to modify its parameters (if possible). :ul + +The {kim_param get} and {kim_param set} commands provide an interface +to access and change the parameters of a KIM PM that "publishes" its +parameters and makes them publicly available (see the +"KIM API documentation"_https://kim-api.readthedocs.io/en/devel/features.html +for details). + +NOTE: The {kim_param get/set} commands must be preceded by {kim_init}. +The {kim_param set} command must additionally be preceded by a +{kim_interactions} command (or alternatively by a {pair_style kim} +and {pair_coeff} commands). The {kim_param set} command may be used wherever a {pair_coeff} command may occur. + +The syntax for the {kim_param} command is as follows: + +kim_param get param_name index_range variable formatarg +kim_param set param_name index_range values +:pre + +Here, {param_name} is the name of a KIM PM parameter (which is published +by the PM and available for access). The specific string used to identify +a parameter is defined by the PM. For example, for the +"Stillinger--Weber (SW) potential in OpenKIM"_https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005, +the parameter names are {A, B, p, q, sigma, gamma, cutoff, lambda, costheta0}. + +NOTE: The list of all the parameters that a PM exposes for access/mutation are +automatically written to the lammps log file when {kim_init} is called. + +Each published parameter of a KIM PM takes the form of an array of +numerical values. The array can contain one element for a single-valued +parameter, or a set of values. For example, the +"multispecies SW potential for the Zn-Cd-Hg-S-Se-Te system"_https://openkim.org/id/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 +has the same parameter names as the +"single-species SW potential"_https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005, +but each parameter array contains 21 entries that correspond to the parameter +values used for each pairwise combination of the model's six supported species +(this model does not have parameters specific to individual ternary +combinations of its supported species). + +The {index_range} argument may either be an integer referring to +a specific element within the array associated with the parameter +specified by {param_name}, or a pair of integers separated by a colon +that refer to a slice of this array. In both cases, one-based indexing is +used to refer to the entries of the array. + +The result of a {get} operation for a specific {index_range} is stored in +one or more "LAMMPS string style variables"_variable.html as determined +by the optional {formatarg} argument "documented above."_#formatarg_options +If not specified, the default for {formatarg} is "explicit" for the +{kim_param} command. + +For the case where the result is an array with multiple values +(i.e. {index_range} contains a range), the optional "split" or "explicit" +{formatarg} keywords can be used to separate the results into multiple +variables; see the examples below. +Multiple parameters can be retrieved with a single call to {kim_param get} +by repeating the argument list following {get}. + +For a {set} operation, the {values} argument contains the new value(s) +for the element(s) of the parameter specified by {index_range}. For the case +where multiple values are being set, {values} contains a set of values +separated by spaces. Multiple parameters can be set with a single call to +{kim_param set} by repeating the argument list following {set}. + +{kim_param} Usage Examples and Further Clarifications :h5 + +Examples of getting and setting KIM PM parameters with further +clarifications are provided below. + +[Getting a scalar parameter] + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal +... +kim_param get A 1 VARA +:pre + +In this case, the value of the SW {A} parameter is retrieved and placed +in the LAMMPS variable {VARA}. The variable {VARA} can be used +in the remainder of the input script in the same manner as any other +LAMMPS variable. + +[Getting multiple scalar parameters with a single call] + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal +... +kim_param get A 1 VARA B 1 VARB +:pre + +This retrieves the {A} and {B} parameters of the SW potential and stores +them in the LAMMPS variables {VARA} and {VARB}. + +[Getting a range of values from a parameter] + +There are several options when getting a range of values from a parameter +determined by the {formatarg} argument. + +kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal +... +kim_param get lambda 7:9 LAM_TeTe LAM_TeZn LAM_TeSe +:pre + +In this case, {formatarg} is not specified and therefore the default +"explicit" mode is used. (The behavior would be the same if the word +{explicit} were added after {LAM_TeSe}.) Elements 7, 8 and 9 of parameter +lambda retrieved by the {get} operation are placed in the LAMMPS variables +{LAM_TeTe}, {LAM_TeZn} and {LAM_TeSe}, respectively. + +NOTE: In the above example, elements 7--9 of the lambda parameter correspond +to Te-Te, Te-Zm and Te-Se interactions. This can be determined by visiting +the "model page for the specified potential"_https://openkim.org/id/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 +and looking at its parameter file linked to at the bottom of the page +(file with .param ending) and consulting the README documentation +provided with the driver for the PM being used. A link to the driver +is provided at the top of the model page. + +kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal +... +kim_param get lambda 15:17 LAMS list +variable LAM_VALUE index $\{LAMS\} +label loop_on_lambda +... +... do something with current value of lambda +... +next LAM_VALUE +jump SELF loop_on_lambda +:pre + +In this case, the "list" mode of {formatarg} is used. +The result of the {get} operation is stored in the LAMMPS variable +{LAMS} as a string containing the three retrieved values separated +by spaces, e.g "1.0 2.0 3.0". This can be used in LAMMPS with an +{index} variable to access the values one at a time within a loop +as shown in the example. At each iteration of the loop {LAM_VALUE} +contains the current value of lambda. + +kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal +... +kim_param get lambda 15:17 LAM split +:pre + +In this case, the "split" mode of {formatarg} is used. +The three values retrieved by the {get} operation are stored in +the three LAMMPS variables {LAM_15}, {LAM_16} and {LAM_17}. +The provided name "LAM" is used as prefix and the location in +the lambda array is appended to create the variable names. + +[Setting a scalar parameter] + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal +... +kim_interactions Si +kim_param set gamma 1 2.6 +:pre + +Here, the SW potential's gamma parameter is set to 2.6. Note that the {get} +and {set} commands work together, so that a {get} following a {set} +operation will return the new value that was set. For example: + +... +kim_interactions Si +kim_param get gamma 1 ORIG_GAMMA +kim_param set gamma 1 2.6 +kim_param get gamma 1 NEW_GAMMA +... +print "original gamma = $\{ORIG_GAMMA\}, new gamma = $\{NEW_GAMMA\}" +:pre + +Here, {ORIG_GAMMA} will contain the original gamma value for the SW +potential, while {NEW_GAMMA} will contain the value 2.6. + +[Setting multiple scalar parameters with a single call] + +kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal +... +kim_interactions Cd Te +variable VARG equal 2.6 +variable VARS equal 2.0951 +kim_param set gamma 1 $\{VARG\} sigma 3 $\{VARS\} +:pre + +In this case, the first element of the {gamma} parameter and +third element of the {sigma} parameter are set to 2.6 and 2.0951, +respectively. This example also shows how LAMMPS variables can +be used when setting parameters. + +[Setting a range of values of a parameter] + +kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal +... +kim_interactions Cd Te Zn Se Hg S +kim_param set sigma 2:6 2.35214 2.23869 2.04516 2.43269 1.80415 +:pre + +In this case, elements 2 through 6 of the parameter {sigma} +are set to the values 2.35214, 2.23869, 2.04516, 2.43269 and 1.80415 in +order. Citation of OpenKIM IMs :h4 diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index f145227f7a..1a3e947b22 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -3150,3 +3150,4 @@ zx zy Zybin zz +Zm -- GitLab From 4a0495aefcef4d60b705a9e8988ea876c8506e37 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 29 Oct 2019 16:55:16 -0400 Subject: [PATCH 465/487] Fixes issue #1695 There was a logic error in the outside() function used by fix pour. The previous implementation was essentially doing this: outside = outside_pbc_range || outside_regular_range It should have been: outside = outside_pbc_range && outside_regular_range --- src/GRANULAR/fix_pour.cpp | 18 ++++++++++-------- src/GRANULAR/fix_pour.h | 2 +- 2 files changed, 11 insertions(+), 9 deletions(-) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 282f055ce7..3700d01da3 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -782,25 +782,27 @@ int FixPour::overlap(int i) return 1 if value is outside, 0 if inside ------------------------------------------------------------------------- */ -int FixPour::outside(int dim, double value, double lo, double hi) +bool FixPour::outside(int dim, double value, double lo, double hi) { double boxlo = domain->boxlo[dim]; double boxhi = domain->boxhi[dim]; + bool outside_pbc_range = true; + bool outside_regular_range = (value < lo || value > hi); if (domain->periodicity[dim]) { if (lo < boxlo && hi > boxhi) { - return 0; + // value is always inside + outside_pbc_range = false; } else if (lo < boxlo) { - if (value > hi && value < lo + domain->prd[dim]) return 1; + // lower boundary crosses periodic boundary + outside_pbc_range = (value > hi && value < lo + domain->prd[dim]); } else if (hi > boxhi) { - if (value > hi - domain->prd[dim] && value < lo) return 1; - } else { - if (value < lo || value > hi) return 1; + // upper boundary crosses periodic boundary + outside_pbc_range = (value < lo && value > hi - domain->prd[dim]); } } - if (value < lo || value > hi) return 1; - return 0; + return (outside_pbc_range && outside_regular_range); } /* ---------------------------------------------------------------------- */ diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index 63d0d39152..933ce8e6b7 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -70,7 +70,7 @@ class FixPour : public Fix { void find_maxid(); int overlap(int); - int outside(int, double, double, double); + bool outside(int, double, double, double); void xyz_random(double, double *); double radius_sample(); void options(int, char **); -- GitLab From 3e2b572efd8e1987a1299d91f6584188fa64133e Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 30 Oct 2019 12:01:38 -0400 Subject: [PATCH 466/487] Fix special case for outside check in fix pour If the range between lo and hi is bigger than the extent in that dimension, in the periodic case the value will always be inside. --- src/GRANULAR/fix_pour.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 3700d01da3..a337541a19 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -790,7 +790,7 @@ bool FixPour::outside(int dim, double value, double lo, double hi) bool outside_regular_range = (value < lo || value > hi); if (domain->periodicity[dim]) { - if (lo < boxlo && hi > boxhi) { + if ((lo < boxlo && hi > boxhi) || (hi - lo) > domain->prd[dim]) { // value is always inside outside_pbc_range = false; } else if (lo < boxlo) { -- GitLab From a35279a0cc897203e95914c5b073c4a46ef478bc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 30 Oct 2019 13:52:22 -0400 Subject: [PATCH 467/487] don't delete arrays the base class expects to be present --- src/USER-VTK/dump_vtk.cpp | 7 ------- 1 file changed, 7 deletions(-) diff --git a/src/USER-VTK/dump_vtk.cpp b/src/USER-VTK/dump_vtk.cpp index 88e95dd338..7f1443c654 100644 --- a/src/USER-VTK/dump_vtk.cpp +++ b/src/USER-VTK/dump_vtk.cpp @@ -166,13 +166,6 @@ DumpVTK::DumpVTK(LAMMPS *lmp, int narg, char **arg) : header_choice = NULL; write_choice = NULL; boxcorners = NULL; - - // unsupported feature by dump vtk - delete [] vformat; - vformat = NULL; - - delete [] format_column_user; - format_column_user = NULL; } /* ---------------------------------------------------------------------- */ -- GitLab From 3af7ce17f41f52a9117c32e5015c108f2c5a1721 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 30 Oct 2019 13:53:09 -0400 Subject: [PATCH 468/487] don't segfault if some derived class deletes the list of user format strings --- src/dump_custom.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 489067d90e..4b25896d79 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -248,8 +248,10 @@ DumpCustom::~DumpCustom() delete [] vformat; } - for (int i = 0; i < size_one; i++) delete [] format_column_user[i]; - delete [] format_column_user; + if (format_column_user) { + for (int i = 0; i < size_one; i++) delete [] format_column_user[i]; + delete [] format_column_user; + } delete [] columns; } -- GitLab From 5b2301c2b5538ec388d490b3637b1519a1d371d0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 30 Oct 2019 16:28:05 -0400 Subject: [PATCH 469/487] whitespace cleanup to re-trigger jenkins --- src/GRANULAR/pair_granular.cpp | 33 ++++++++++++++++----------------- 1 file changed, 16 insertions(+), 17 deletions(-) diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 0b506060d6..85eab1fb9e 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -140,7 +140,7 @@ void PairGranular::compute(int eflag, int vflag) double wr1,wr2,wr3; double vtr1,vtr2,vtr3,vrel; - double knfac, damp_normal, damp_normal_prefactor; + double knfac, damp_normal=0.0, damp_normal_prefactor; double k_tangential, damp_tangential; double Fne, Ft, Fdamp, Fntot, Fncrit, Fscrit, Frcrit; double fs, fs1, fs2, fs3, tor1, tor2, tor3; @@ -307,7 +307,7 @@ void PairGranular::compute(int eflag, int vflag) delta = radsum - r; dR = delta*Reff; - if (normal_model[itype][jtype] == JKR) { + if (normal_model[itype][jtype] == JKR) { touch[jj] = 1; R2=Reff*Reff; coh = normal_coeffs[itype][jtype][3]; @@ -393,7 +393,7 @@ void PairGranular::compute(int eflag, int vflag) } else { Fncrit = fabs(Fntot); } - Fscrit = tangential_coeffs[itype][jtype][2] * Fncrit; + Fscrit = tangential_coeffs[itype][jtype][2] * Fncrit; //------------------------------ // tangential forces @@ -474,12 +474,12 @@ void PairGranular::compute(int eflag, int vflag) fs3 = -Ft*vtr3; } - if (roll_model[itype][jtype] != ROLL_NONE || - twist_model[itype][jtype] != TWIST_NONE){ + if (roll_model[itype][jtype] != ROLL_NONE || + twist_model[itype][jtype] != TWIST_NONE){ relrot1 = omega[i][0] - omega[j][0]; relrot2 = omega[i][1] - omega[j][1]; relrot3 = omega[i][2] - omega[j][2]; - // rolling velocity, + // rolling velocity, // see eq. 31 of Wang et al, Particuology v 23, p 49 (2015) // this is different from the Marshall papers, // which use the Bagi/Kuhn formulation @@ -487,7 +487,7 @@ void PairGranular::compute(int eflag, int vflag) // - 0.5*((radj-radi)/radsum)*vtr1; // - 0.5*((radj-radi)/radsum)*vtr2; // - 0.5*((radj-radi)/radsum)*vtr3; - } + } //**************************************** // rolling resistance //**************************************** @@ -1116,7 +1116,7 @@ void PairGranular::init_style() double PairGranular::init_one(int i, int j) { - double cutoff; + double cutoff=0.0; if (setflag[i][j] == 0) { if ((normal_model[i][i] != normal_model[j][j]) || @@ -1527,7 +1527,7 @@ double PairGranular::single(int i, int j, int itype, int jtype, fs1 *= Fscrit/fs; fs2 *= Fscrit/fs; fs3 *= Fscrit/fs; - fs *= Fscrit/fs; + fs *= Fscrit/fs; } else fs1 = fs2 = fs3 = fs = 0.0; } @@ -1539,7 +1539,7 @@ double PairGranular::single(int i, int j, int itype, int jtype, fs1 = -Ft*vtr1; fs2 = -Ft*vtr2; fs3 = -Ft*vtr3; - fs = Ft*vrel; + fs = Ft*vrel; } //**************************************** @@ -1585,11 +1585,10 @@ double PairGranular::single(int i, int j, int itype, int jtype, fr1 *= Frcrit/fr; fr2 *= Frcrit/fr; fr3 *= Frcrit/fr; - fr *= Frcrit/fr; + fr *= Frcrit/fr; } else fr1 = fr2 = fr3 = fr = 0.0; } - - } + } else fr1 = fr2 = fr3 = fr = 0.0; //**************************************** // twisting torque, including history effects @@ -1614,12 +1613,12 @@ double PairGranular::single(int i, int j, int itype, int jtype, if (fabs(magtortwist) > Mtcrit) { magtortwist = -Mtcrit * signtwist; // eq 34 } else magtortwist = 0.0; - } - + } else magtortwist = 0.0; + // set force and return no energy - + fforce = Fntot*rinv; - + // set single_extra quantities svector[0] = fs1; -- GitLab From eac5f6e53e9520db5dbf5eecbce5de34d3c80385 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sat, 2 Nov 2019 23:01:18 -0400 Subject: [PATCH 470/487] Update RST files --- doc/rst/Build_basics.rst | 18 +- doc/rst/Build_extras.rst | 68 +++- doc/rst/Build_settings.rst | 42 +++ doc/rst/Commands_all.rst | 6 +- doc/rst/Commands_bond.rst | 26 +- doc/rst/Commands_pair.rst | 230 ++++++------ doc/rst/Commands_structure.rst | 91 ----- doc/rst/Errors_messages.rst | 12 + doc/rst/Errors_warnings.rst | 44 +++ doc/rst/Examples.rst | 2 + doc/rst/Howto_chunk.rst | 16 +- doc/rst/Howto_kappa.rst | 86 ----- doc/rst/Howto_spins.rst | 12 +- doc/rst/Howto_viscosity.rst | 2 +- doc/rst/Manual.rst | 4 +- doc/rst/Packages_details.rst | 8 +- doc/rst/Python_shlib.rst | 86 ----- doc/rst/Run_options.rst | 3 +- doc/rst/Speed_bench.rst | 82 ----- doc/rst/Speed_kokkos.rst | 80 ++--- doc/rst/Tools.rst | 48 ++- doc/rst/angle_hybrid.rst | 110 ------ doc/rst/comm_modify.rst | 9 +- doc/rst/commands_list.rst | 1 + doc/rst/compute_angle.rst | 62 ---- doc/rst/compute_bond_local.rst | 8 +- doc/rst/compute_chunk_spread_atom.rst | 40 ++- doc/rst/compute_gyration_shape.rst | 8 +- doc/rst/compute_hma.rst | 26 +- doc/rst/compute_orientorder_atom.rst | 35 +- doc/rst/compute_pair_local.rst | 19 +- doc/rst/compute_smd_internal_energy.rst | 60 ---- doc/rst/compute_smd_rho.rst | 62 ---- doc/rst/compute_sna_atom.rst | 2 +- doc/rst/compute_spin.rst | 12 +- doc/rst/compute_temp_body.rst | 149 -------- doc/rst/compute_temp_chunk.rst | 260 -------------- doc/rst/create_bonds.rst | 69 ++-- doc/rst/dihedral_class2.rst | 202 ----------- doc/rst/dihedral_harmonic.rst | 3 + doc/rst/dihedral_spherical.rst | 104 ------ doc/rst/dump.rst | 3 +- doc/rst/dump_modify.rst | 52 ++- doc/rst/dump_molfile.rst | 145 -------- doc/rst/dynamical_matrix.rst | 27 +- doc/rst/fix.rst | 4 +- doc/rst/fix_ave_atom.rst | 194 ----------- doc/rst/fix_bond_create.rst | 265 -------------- doc/rst/fix_bond_react.rst | 99 ++++-- doc/rst/fix_langevin.rst | 68 ++-- doc/rst/fix_langevin_spin.rst | 2 +- doc/rst/fix_mvv_dpd.rst | 119 ------- doc/rst/fix_neb_spin.rst | 22 +- doc/rst/fix_nve_spin.rst | 21 +- doc/rst/fix_precession_spin.rst | 12 +- doc/rst/fix_setforce.rst | 10 +- doc/rst/fix_spring_self.rst | 96 ----- doc/rst/fix_wall.rst | 415 ---------------------- doc/rst/improper_fourier.rst | 16 +- doc/rst/kspace_style.rst | 8 +- doc/rst/min_modify.rst | 67 +++- doc/rst/min_spin.rst | 72 +++- doc/rst/min_style.rst | 53 ++- doc/rst/minimize.rst | 36 +- doc/rst/neb_spin.rst | 128 +++---- doc/rst/package.rst | 186 +++++----- doc/rst/pair_e3b.rst | 4 +- doc/rst/pair_granular.rst | 18 +- doc/rst/pair_hybrid.rst | 444 ------------------------ doc/rst/pair_kolmogorov_crespi_full.rst | 4 +- doc/rst/pair_local_density.rst | 253 ++++++++++++++ doc/rst/pair_oxdna.rst | 9 +- doc/rst/pair_oxdna2.rst | 13 +- doc/rst/pair_sdk.rst | 203 ----------- doc/rst/pair_snap.rst | 4 +- doc/rst/pair_spin_dipole.rst | 25 +- doc/rst/pair_spin_dmi.rst | 2 +- doc/rst/pair_style.rst | 1 + doc/rst/pair_zero.rst | 5 +- doc/rst/pairs.rst | 1 + doc/rst/temper.rst | 8 +- doc/rst/third_order.rst | 79 +++++ 82 files changed, 1548 insertions(+), 3852 deletions(-) delete mode 100644 doc/rst/Commands_structure.rst delete mode 100644 doc/rst/Howto_kappa.rst delete mode 100644 doc/rst/Python_shlib.rst delete mode 100644 doc/rst/Speed_bench.rst delete mode 100644 doc/rst/angle_hybrid.rst delete mode 100644 doc/rst/compute_angle.rst delete mode 100644 doc/rst/compute_smd_internal_energy.rst delete mode 100644 doc/rst/compute_smd_rho.rst delete mode 100644 doc/rst/compute_temp_body.rst delete mode 100644 doc/rst/compute_temp_chunk.rst delete mode 100644 doc/rst/dihedral_class2.rst delete mode 100644 doc/rst/dihedral_spherical.rst delete mode 100644 doc/rst/dump_molfile.rst delete mode 100644 doc/rst/fix_ave_atom.rst delete mode 100644 doc/rst/fix_bond_create.rst delete mode 100644 doc/rst/fix_mvv_dpd.rst delete mode 100644 doc/rst/fix_spring_self.rst delete mode 100644 doc/rst/fix_wall.rst delete mode 100644 doc/rst/pair_hybrid.rst create mode 100644 doc/rst/pair_local_density.rst delete mode 100644 doc/rst/pair_sdk.rst create mode 100644 doc/rst/third_order.rst diff --git a/doc/rst/Build_basics.rst b/doc/rst/Build_basics.rst index 0f454994a5..cf77c81e69 100644 --- a/doc/rst/Build_basics.rst +++ b/doc/rst/Build_basics.rst @@ -55,7 +55,7 @@ Serial build (see src/MAKE/Makefile.serial): MPI_INC = -I../STUBS MPI_PATH = -L../STUBS - MPI_LIB = -lmpi_stubs + MPI_LIB = -lmpi_stubs For a parallel build, if MPI is installed on your system in the usual place (e.g. under /usr/local), you do not need to specify the 3 @@ -205,20 +205,20 @@ Parallel build (see src/MAKE/Makefile.mpi): .. parsed-literal:: - CC = mpicxx - CCFLAGS = -g -O3 - LINK = mpicxx - LINKFLAGS = -g -O + CC = mpicxx + CCFLAGS = -g -O3 + LINK = mpicxx + LINKFLAGS = -g -O Serial build (see src/MAKE/Makefile.serial): .. parsed-literal:: - CC = g++ - CCFLAGS = -g -O3 - LINK = g++ - LINKFLAGS = -g -O + CC = g++ + CCFLAGS = -g -O3 + LINK = g++ + LINKFLAGS = -g -O The "compiler/linker settings" section of a Makefile.machine lists compiler and linker settings for your C++ compiler, including diff --git a/doc/rst/Build_extras.rst b/doc/rst/Build_extras.rst index 88b4bc2764..1b5fa1672f 100644 --- a/doc/rst/Build_extras.rst +++ b/doc/rst/Build_extras.rst @@ -342,7 +342,7 @@ files. KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd) export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper - CC = mpicxx + CC = mpicxx ---------- @@ -786,17 +786,40 @@ library in lib/linalg with a command like these: USER-COLVARS package --------------------------------------- +This package includes into the LAMMPS distribution the Colvars library, which +can be built for the most part with all major versions of the C++ language. + +A few of the most recent features require C++11 support. In particular, the +library is optionally built together with the +`Lepton `_ library, a copy of which is also +included in the LAMMPS distribution. Lepton implements the +`customFunction `_ +feature, and requires C++11 support. + +See `here `_ for a detailed list of +C++11-only features. + **CMake build**\ : -No additional settings are needed besides "-D PKG\_USER-COLVARS=yes". +This is the recommended build recipe: no additional settings are normally +needed besides "-D PKG\_USER-COLVARS=yes". + +Building and linking of Lepton (or other C++11-only features) is enabled +automatically when compilation is carried out with C++11 support, and disabled +otherwise. Optionally, Lepton build may be manually controlled with the flag +"-D COLVARS\_LEPTON=yes\|no". **Traditional make**\ : -Before building LAMMPS, you must build the COLVARS library in -lib/colvars. You can do this manually if you prefer; follow the -instructions in lib/colvars/README. You can also do it in one step -from the lammps/src dir, using a command like these, which simply -invoke the lib/colvars/Install.py script with the specified args: +Before building LAMMPS, one must build the Colvars library in lib/colvars. + +This can be done manually in the same folder by using or adapting one of the +provided Makefiles: for example, Makefile.g++ for the GNU compiler. + +In general, it is safer to use build setting consistent with the rest of +LAMMPS. This is best carried out from the LAMMPS src directory using a +command like these, which simply invoke the lib/colvars/Install.py script with +the specified args: .. parsed-literal:: @@ -806,13 +829,20 @@ invoke the lib/colvars/Install.py script with the specified args: make lib-colvars args="-m mpi" # build with default MPI compiler (settings as with "make mpi") make lib-colvars args="-m g++-debug" # build with GNU g++ compiler and colvars debugging enabled -The build should produce two files: lib/colvars/libcolvars.a and -lib/colvars/Makefile.lammps. The latter is copied from an existing -Makefile.lammps.\* and has settings needed to build LAMMPS with the -COLVARS library (though typically the settings are just blank). If -necessary, you can edit/create a new lib/colvars/Makefile.machine file -for your system, which should define an EXTRAMAKE variable to specify -a corresponding Makefile.lammps.machine file. +The "machine" argument of the "-m" flag is used to find a Makefile.machine to +use as build recipe. If it does not already exist in lib/colvars, it will be +auto-generated by using compiler flags consistent with those parsed from the +core LAMMPS makefiles. + +Optional flags may be specified as environment variables: + +COLVARS\_DEBUG=yes make lib-colvars args="-m machine" # Build with debug code (much slower) +COLVARS\_LEPTON=no make lib-colvars args="-m machine" # Build without Lepton (included otherwise) + +The build should produce two files: the library lib/colvars/libcolvars.a +(which also includes Lepton objects if enabled) and the specification file +lib/colvars/Makefile.lammps. The latter is auto-generated, and normally does +not need to be edited. ---------- @@ -972,7 +1002,7 @@ lib/h5md/Install.py script with the specified args: .. parsed-literal:: make lib-h5md # print help message - make lib-hm5d args="-m h5cc" # build with h5cc compiler + make lib-h5md args="-m h5cc" # build with h5cc compiler The build should produce two files: lib/h5md/libch5md.a and lib/h5md/Makefile.lammps. The latter is copied from an existing @@ -1030,8 +1060,8 @@ For CPUs: .. parsed-literal:: OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high - CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) - LINKFLAGS = -g -qopenmp $(OPTFLAGS) + CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) + LINKFLAGS = -g -qopenmp $(OPTFLAGS) LIB = -ltbbmalloc For KNLs: @@ -1040,8 +1070,8 @@ For KNLs: .. parsed-literal:: OPTFLAGS = -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits - CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) - LINKFLAGS = -g -qopenmp $(OPTFLAGS) + CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) + LINKFLAGS = -g -qopenmp $(OPTFLAGS) LIB = -ltbbmalloc diff --git a/doc/rst/Build_settings.rst b/doc/rst/Build_settings.rst index e80afd482f..07d427db49 100644 --- a/doc/rst/Build_settings.rst +++ b/doc/rst/Build_settings.rst @@ -4,6 +4,7 @@ Optional build settings LAMMPS can be built with several optional settings. Each sub-section explain how to do this for building both with CMake and make. +| :ref:`C++11 standard compliance test ` when building all of LAMMPS | :ref:`FFT library ` for use with the :doc:`kspace\_style pppm ` command | :ref:`Size of LAMMPS data types ` | :ref:`Read or write compressed files ` @@ -18,6 +19,47 @@ explain how to do this for building both with CMake and make. ---------- +.. _cxx11: + +C++11 standard compliance test +------------------------------------------ + +The LAMMPS developers plan to transition to make the C++11 standard the +minimum requirement for compiling LAMMPS. Currently this only applies to +some packages like KOKKOS while the rest aims to be compatible with the C++98 +standard. Most currently used compilers are compatible with C++11; some need +to set extra flags to switch. To determine the impact of requiring C++11, +we have added a simple compliance test to the source code, that will cause +the compilation to abort, if C++11 compliance is not available or enabled. +To bypass this check, you need to change a setting in the makefile or +when calling CMake. + +**CMake variable**\ : + + +.. parsed-literal:: + + -D DISABLE_CXX11_REQUIREMENT=yes + +You can set additional C++ compiler flags (beyond those selected by CMake) +through the CMAKE\_CXX\_FLAGS variable. Example for CentOS 7: + + +.. parsed-literal:: + + -D CMAKE_CXX_FLAGS="-O3 -g -fopenmp -DNDEBUG -std=c++11" + +**Makefile.machine setting**\ : + + +.. parsed-literal:: + + LMP_INC = -DLAMMPS_CXX98 + + +---------- + + .. _fft: FFT library diff --git a/doc/rst/Commands_all.rst b/doc/rst/Commands_all.rst index fcd6cdd689..583e9e3c3a 100644 --- a/doc/rst/Commands_all.rst +++ b/doc/rst/Commands_all.rst @@ -46,11 +46,11 @@ An alphabetic list of all general LAMMPS commands. +-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ | :doc:`tad ` | :doc:`temper ` | :doc:`temper/grem ` | :doc:`temper/npt ` | :doc:`thermo ` | :doc:`thermo\_modify ` | +-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ -| :doc:`thermo\_style ` | :doc:`timer ` | :doc:`timestep ` | :doc:`uncompute ` | :doc:`undump ` | :doc:`unfix ` | +| :doc:`thermo\_style ` | :doc:`third\_order ` | :doc:`timer ` | :doc:`timestep ` | :doc:`uncompute ` | :doc:`undump ` | +-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ -| :doc:`units ` | :doc:`variable ` | :doc:`velocity ` | :doc:`write\_coeff ` | :doc:`write\_data ` | :doc:`write\_dump ` | +| :doc:`unfix ` | :doc:`units ` | :doc:`variable ` | :doc:`velocity ` | :doc:`write\_coeff ` | :doc:`write\_data ` | +-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ -| :doc:`write\_restart ` | | | | | | +| :doc:`write\_dump ` | :doc:`write\_restart ` | | | | | +-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ diff --git a/doc/rst/Commands_bond.rst b/doc/rst/Commands_bond.rst index f8ce437377..2eb6c1f8c7 100644 --- a/doc/rst/Commands_bond.rst +++ b/doc/rst/Commands_bond.rst @@ -66,19 +66,19 @@ have accelerated versions. This is indicated by additional letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. -+-------------------------------------------+------------------------------------------+-------------------------------------------+---------------------------------------------------------+ -| :doc:`none ` | :doc:`zero ` | :doc:`hybrid ` | | -+-------------------------------------------+------------------------------------------+-------------------------------------------+---------------------------------------------------------+ -| | | | | -+-------------------------------------------+------------------------------------------+-------------------------------------------+---------------------------------------------------------+ -| :doc:`charmm (iko) ` | :doc:`charmmfsw ` | :doc:`class2 (ko) ` | :doc:`cosine/shift/exp (o) ` | -+-------------------------------------------+------------------------------------------+-------------------------------------------+---------------------------------------------------------+ -| :doc:`fourier (io) ` | :doc:`harmonic (io) ` | :doc:`helix (o) ` | :doc:`multi/harmonic (o) ` | -+-------------------------------------------+------------------------------------------+-------------------------------------------+---------------------------------------------------------+ -| :doc:`nharmonic (o) ` | :doc:`opls (iko) ` | :doc:`quadratic (o) ` | :doc:`spherical ` | -+-------------------------------------------+------------------------------------------+-------------------------------------------+---------------------------------------------------------+ -| :doc:`table (o) ` | :doc:`table/cut ` | | | -+-------------------------------------------+------------------------------------------+-------------------------------------------+---------------------------------------------------------+ ++-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+ +| :doc:`none ` | :doc:`zero ` | :doc:`hybrid ` | | ++-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+ +| | | | | ++-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+ +| :doc:`charmm (iko) ` | :doc:`charmmfsw ` | :doc:`class2 (ko) ` | :doc:`cosine/shift/exp (o) ` | ++-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+ +| :doc:`fourier (io) ` | :doc:`harmonic (iko) ` | :doc:`helix (o) ` | :doc:`multi/harmonic (o) ` | ++-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+ +| :doc:`nharmonic (o) ` | :doc:`opls (iko) ` | :doc:`quadratic (o) ` | :doc:`spherical ` | ++-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+ +| :doc:`table (o) ` | :doc:`table/cut ` | | | ++-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+ ---------- diff --git a/doc/rst/Commands_pair.rst b/doc/rst/Commands_pair.rst index c25c547693..d5ed86886a 100644 --- a/doc/rst/Commands_pair.rst +++ b/doc/rst/Commands_pair.rst @@ -14,121 +14,121 @@ accelerated versions. This is indicated by additional letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`none ` | :doc:`zero ` | :doc:`hybrid (k) ` | :doc:`hybrid/overlay (k) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| | | | | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`adp (o) ` | :doc:`agni (o) ` | :doc:`airebo (io) ` | :doc:`airebo/morse (io) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`atm ` | :doc:`awpmd/cut ` | :doc:`beck (go) ` | :doc:`body/nparticle ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`body/rounded/polygon ` | :doc:`body/rounded/polyhedron ` | :doc:`bop ` | :doc:`born (go) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`born/coul/dsf ` | :doc:`born/coul/dsf/cs ` | :doc:`born/coul/long (go) ` | :doc:`born/coul/long/cs (g) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`born/coul/msm (o) ` | :doc:`born/coul/wolf (go) ` | :doc:`born/coul/wolf/cs (g) ` | :doc:`brownian (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`brownian/poly (o) ` | :doc:`buck (giko) ` | :doc:`buck/coul/cut (giko) ` | :doc:`buck/coul/long (giko) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`buck/coul/long/cs ` | :doc:`buck/coul/msm (o) ` | :doc:`buck/long/coul/long (o) ` | :doc:`buck/mdf ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`buck6d/coul/gauss/dsf ` | :doc:`buck6d/coul/gauss/long ` | :doc:`colloid (go) ` | :doc:`comb (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`comb3 ` | :doc:`cosine/squared ` | :doc:`coul/cut (gko) ` | :doc:`coul/cut/soft (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`coul/debye (gko) ` | :doc:`coul/diel (o) ` | :doc:`coul/dsf (gko) ` | :doc:`coul/long (gko) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`coul/long/cs (g) ` | :doc:`coul/long/soft (o) ` | :doc:`coul/msm (o) ` | :doc:`coul/shield ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`coul/streitz ` | :doc:`coul/wolf (ko) ` | :doc:`coul/wolf/cs ` | :doc:`dpd (gio) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`dpd/fdt ` | :doc:`dpd/fdt/energy (k) ` | :doc:`dpd/tstat (go) ` | :doc:`dsmc ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`e3b ` | :doc:`drip ` | :doc:`eam (gikot) ` | :doc:`eam/alloy (gikot) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`eam/cd (o) ` | :doc:`eam/cd/old (o) ` | :doc:`eam/fs (gikot) ` | :doc:`edip (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`edip/multi ` | :doc:`edpd ` | :doc:`eff/cut ` | :doc:`eim (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`exp6/rx (k) ` | :doc:`extep ` | :doc:`gauss (go) ` | :doc:`gauss/cut (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`gayberne (gio) ` | :doc:`gran/hertz/history (o) ` | :doc:`gran/hooke (o) ` | :doc:`gran/hooke/history (ko) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`granular ` | :doc:`gw ` | :doc:`gw/zbl ` | :doc:`hbond/dreiding/lj (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`hbond/dreiding/morse (o) ` | :doc:`ilp/graphene/hbn ` | :doc:`kim ` | :doc:`kolmogorov/crespi/full ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`kolmogorov/crespi/z ` | :doc:`lcbop ` | :doc:`lebedeva/z ` | :doc:`lennard/mdf ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`line/lj ` | :doc:`list ` | :doc:`lj/charmm/coul/charmm (iko) ` | :doc:`lj/charmm/coul/charmm/implicit (ko) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lj/charmm/coul/long (gikot) ` | :doc:`lj/charmm/coul/long/soft (o) ` | :doc:`lj/charmm/coul/msm (o) ` | :doc:`lj/charmmfsw/coul/charmmfsh ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lj/charmmfsw/coul/long ` | :doc:`lj/class2 (gko) ` | :doc:`lj/class2/coul/cut (ko) ` | :doc:`lj/class2/coul/cut/soft ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lj/class2/coul/long (gko) ` | :doc:`lj/class2/coul/long/soft ` | :doc:`lj/class2/soft ` | :doc:`lj/cubic (go) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lj/cut (gikot) ` | :doc:`lj/cut/coul/cut (gko) ` | :doc:`lj/cut/coul/cut/soft (o) ` | :doc:`lj/cut/coul/debye (gko) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lj/cut/coul/dsf (gko) ` | :doc:`lj/cut/coul/long (gikot) ` | :doc:`lj/cut/coul/long/cs ` | :doc:`lj/cut/coul/long/soft (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lj/cut/coul/msm (go) ` | :doc:`lj/cut/coul/wolf (o) ` | :doc:`lj/cut/dipole/cut (go) ` | :doc:`lj/cut/dipole/long (g) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lj/cut/dipole/sf (go) ` | :doc:`lj/cut/soft (o) ` | :doc:`lj/cut/thole/long (o) ` | :doc:`lj/cut/tip4p/cut (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lj/cut/tip4p/long (ot) ` | :doc:`lj/cut/tip4p/long/soft (o) ` | :doc:`lj/expand (gko) ` | :doc:`lj/expand/coul/long (g) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lj/gromacs (gko) ` | :doc:`lj/gromacs/coul/gromacs (ko) ` | :doc:`lj/long/coul/long (iot) ` | :doc:`lj/long/dipole/long ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lj/long/tip4p/long (o) ` | :doc:`lj/mdf ` | :doc:`lj/sdk (gko) ` | :doc:`lj/sdk/coul/long (go) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lj/sdk/coul/msm (o) ` | :doc:`lj/sf/dipole/sf (go) ` | :doc:`lj/smooth (o) ` | :doc:`lj/smooth/linear (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lj/switch3/coulgauss/long ` | :doc:`lj96/cut (go) ` | :doc:`lubricate (o) ` | :doc:`lubricate/poly (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`lubricateU ` | :doc:`lubricateU/poly ` | :doc:`mdpd ` | :doc:`mdpd/rhosum ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`meam/c ` | :doc:`meam/spline (o) ` | :doc:`meam/sw/spline ` | :doc:`mgpt ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`mie/cut (g) ` | :doc:`momb ` | :doc:`morse (gkot) ` | :doc:`morse/smooth/linear (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`morse/soft ` | :doc:`multi/lucy ` | :doc:`multi/lucy/rx (k) ` | :doc:`nb3b/harmonic ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`nm/cut (o) ` | :doc:`nm/cut/coul/cut (o) ` | :doc:`nm/cut/coul/long (o) ` | :doc:`oxdna/coaxstk ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`oxdna/excv ` | :doc:`oxdna/hbond ` | :doc:`oxdna/stk ` | :doc:`oxdna/xstk ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`oxdna2/coaxstk ` | :doc:`oxdna2/dh ` | :doc:`oxdna2/excv ` | :doc:`oxdna2/hbond ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`oxdna2/stk ` | :doc:`oxdna2/xstk ` | :doc:`peri/eps ` | :doc:`peri/lps (o) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`peri/pmb (o) ` | :doc:`peri/ves ` | :doc:`polymorphic ` | :doc:`python ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`quip ` | :doc:`reax/c (ko) ` | :doc:`rebo (io) ` | :doc:`resquared (go) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`sdpd/taitwater/isothermal ` | :doc:`smd/hertz ` | :doc:`smd/tlsph ` | :doc:`smd/tri\_surface ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`smd/ulsph ` | :doc:`smtbq ` | :doc:`snap (k) ` | :doc:`snap (k) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`soft (go) ` | :doc:`sph/heatconduction ` | :doc:`sph/idealgas ` | :doc:`sph/lj ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`sph/rhosum ` | :doc:`sph/taitwater ` | :doc:`sph/taitwater/morris ` | :doc:`spin/dipole/cut ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`spin/dipole/long ` | :doc:`spin/dmi ` | :doc:`spin/exchange ` | :doc:`spin/magelec ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`spin/neel ` | :doc:`srp ` | :doc:`sw (giko) ` | :doc:`table (gko) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`table/rx (k) ` | :doc:`tdpd ` | :doc:`tersoff (giko) ` | :doc:`tersoff/mod (gko) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`tersoff/mod/c (o) ` | :doc:`tersoff/table (o) ` | :doc:`tersoff/zbl (gko) ` | :doc:`thole ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`tip4p/cut (o) ` | :doc:`tip4p/long (o) ` | :doc:`tip4p/long/soft (o) ` | :doc:`tri/lj ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`ufm (got) ` | :doc:`vashishta (gko) ` | :doc:`vashishta/table (o) ` | :doc:`yukawa (gko) ` | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ -| :doc:`yukawa/colloid (go) ` | :doc:`zbl (gko) ` | | | -+-------------------------------------------------------------------+---------------------------------------------------------------+---------------------------------------------------------+-------------------------------------------------------------+ ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`none ` | :doc:`zero ` | :doc:`hybrid (k) ` | :doc:`hybrid/overlay (k) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| | | | | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`adp (o) ` | :doc:`agni (o) ` | :doc:`airebo (io) ` | :doc:`airebo/morse (io) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`atm ` | :doc:`awpmd/cut ` | :doc:`beck (go) ` | :doc:`body/nparticle ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`body/rounded/polygon ` | :doc:`body/rounded/polyhedron ` | :doc:`bop ` | :doc:`born (go) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`born/coul/dsf ` | :doc:`born/coul/dsf/cs ` | :doc:`born/coul/long (go) ` | :doc:`born/coul/long/cs (g) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`born/coul/msm (o) ` | :doc:`born/coul/wolf (go) ` | :doc:`born/coul/wolf/cs (g) ` | :doc:`brownian (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`brownian/poly (o) ` | :doc:`buck (giko) ` | :doc:`buck/coul/cut (giko) ` | :doc:`buck/coul/long (giko) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`buck/coul/long/cs ` | :doc:`buck/coul/msm (o) ` | :doc:`buck/long/coul/long (o) ` | :doc:`buck/mdf ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`buck6d/coul/gauss/dsf ` | :doc:`buck6d/coul/gauss/long ` | :doc:`colloid (go) ` | :doc:`comb (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`comb3 ` | :doc:`cosine/squared ` | :doc:`coul/cut (gko) ` | :doc:`coul/cut/soft (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`coul/debye (gko) ` | :doc:`coul/diel (o) ` | :doc:`coul/dsf (gko) ` | :doc:`coul/long (gko) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`coul/long/cs (g) ` | :doc:`coul/long/soft (o) ` | :doc:`coul/msm (o) ` | :doc:`coul/shield ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`coul/streitz ` | :doc:`coul/wolf (ko) ` | :doc:`coul/wolf/cs ` | :doc:`dpd (gio) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`dpd/fdt ` | :doc:`dpd/fdt/energy (k) ` | :doc:`dpd/tstat (go) ` | :doc:`dsmc ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`e3b ` | :doc:`drip ` | :doc:`eam (gikot) ` | :doc:`eam/alloy (gikot) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`eam/cd (o) ` | :doc:`eam/cd/old (o) ` | :doc:`eam/fs (gikot) ` | :doc:`edip (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`edip/multi ` | :doc:`edpd ` | :doc:`eff/cut ` | :doc:`eim (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`exp6/rx (k) ` | :doc:`extep ` | :doc:`gauss (go) ` | :doc:`gauss/cut (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`gayberne (gio) ` | :doc:`gran/hertz/history (o) ` | :doc:`gran/hooke (o) ` | :doc:`gran/hooke/history (ko) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`granular ` | :doc:`gw ` | :doc:`gw/zbl ` | :doc:`hbond/dreiding/lj (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`hbond/dreiding/morse (o) ` | :doc:`ilp/graphene/hbn ` | :doc:`kim ` | :doc:`kolmogorov/crespi/full ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`kolmogorov/crespi/z ` | :doc:`lcbop ` | :doc:`lebedeva/z ` | :doc:`lennard/mdf ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`line/lj ` | :doc:`list ` | :doc:`lj/charmm/coul/charmm (iko) ` | :doc:`lj/charmm/coul/charmm/implicit (ko) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lj/charmm/coul/long (gikot) ` | :doc:`lj/charmm/coul/long/soft (o) ` | :doc:`lj/charmm/coul/msm (o) ` | :doc:`lj/charmmfsw/coul/charmmfsh ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lj/charmmfsw/coul/long ` | :doc:`lj/class2 (gko) ` | :doc:`lj/class2/coul/cut (ko) ` | :doc:`lj/class2/coul/cut/soft ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lj/class2/coul/long (gko) ` | :doc:`lj/class2/coul/long/soft ` | :doc:`lj/class2/soft ` | :doc:`lj/cubic (go) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lj/cut (gikot) ` | :doc:`lj/cut/coul/cut (gko) ` | :doc:`lj/cut/coul/cut/soft (o) ` | :doc:`lj/cut/coul/debye (gko) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lj/cut/coul/dsf (gko) ` | :doc:`lj/cut/coul/long (gikot) ` | :doc:`lj/cut/coul/long/cs ` | :doc:`lj/cut/coul/long/soft (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lj/cut/coul/msm (go) ` | :doc:`lj/cut/coul/wolf (o) ` | :doc:`lj/cut/dipole/cut (go) ` | :doc:`lj/cut/dipole/long (g) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lj/cut/dipole/sf (go) ` | :doc:`lj/cut/soft (o) ` | :doc:`lj/cut/thole/long (o) ` | :doc:`lj/cut/tip4p/cut (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lj/cut/tip4p/long (ot) ` | :doc:`lj/cut/tip4p/long/soft (o) ` | :doc:`lj/expand (gko) ` | :doc:`lj/expand/coul/long (g) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lj/gromacs (gko) ` | :doc:`lj/gromacs/coul/gromacs (ko) ` | :doc:`lj/long/coul/long (iot) ` | :doc:`lj/long/dipole/long ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lj/long/tip4p/long (o) ` | :doc:`lj/mdf ` | :doc:`lj/sdk (gko) ` | :doc:`lj/sdk/coul/long (go) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lj/sdk/coul/msm (o) ` | :doc:`lj/sf/dipole/sf (go) ` | :doc:`lj/smooth (o) ` | :doc:`lj/smooth/linear (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lj/switch3/coulgauss/long ` | :doc:`lj96/cut (go) ` | :doc:`local/density ` | :doc:`lubricate (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`lubricate/poly (o) ` | :doc:`lubricateU ` | :doc:`lubricateU/poly ` | :doc:`mdpd ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`mdpd/rhosum ` | :doc:`meam/c ` | :doc:`meam/spline (o) ` | :doc:`meam/sw/spline ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`mgpt ` | :doc:`mie/cut (g) ` | :doc:`momb ` | :doc:`morse (gkot) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`morse/smooth/linear (o) ` | :doc:`morse/soft ` | :doc:`multi/lucy ` | :doc:`multi/lucy/rx (k) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`nb3b/harmonic ` | :doc:`nm/cut (o) ` | :doc:`nm/cut/coul/cut (o) ` | :doc:`nm/cut/coul/long (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`oxdna/coaxstk ` | :doc:`oxdna/excv ` | :doc:`oxdna/hbond ` | :doc:`oxdna/stk ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`oxdna/xstk ` | :doc:`oxdna2/coaxstk ` | :doc:`oxdna2/dh ` | :doc:`oxdna2/excv ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`oxdna2/hbond ` | :doc:`oxdna2/stk ` | :doc:`oxdna2/xstk ` | :doc:`peri/eps ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`peri/lps (o) ` | :doc:`peri/pmb (o) ` | :doc:`peri/ves ` | :doc:`polymorphic ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`python ` | :doc:`quip ` | :doc:`reax/c (ko) ` | :doc:`rebo (io) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`resquared (go) ` | :doc:`sdpd/taitwater/isothermal ` | :doc:`smd/hertz ` | :doc:`smd/tlsph ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`smd/tri\_surface ` | :doc:`smd/ulsph ` | :doc:`smtbq ` | :doc:`snap (k) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`snap (k) ` | :doc:`soft (go) ` | :doc:`sph/heatconduction ` | :doc:`sph/idealgas ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`sph/lj ` | :doc:`sph/rhosum ` | :doc:`sph/taitwater ` | :doc:`sph/taitwater/morris ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`spin/dipole/cut ` | :doc:`spin/dipole/long ` | :doc:`spin/dmi ` | :doc:`spin/exchange ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`spin/magelec ` | :doc:`spin/neel ` | :doc:`srp ` | :doc:`sw (giko) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`table (gko) ` | :doc:`table/rx (k) ` | :doc:`tdpd ` | :doc:`tersoff (giko) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`tersoff/mod (gko) ` | :doc:`tersoff/mod/c (o) ` | :doc:`tersoff/table (o) ` | :doc:`tersoff/zbl (gko) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`thole ` | :doc:`tip4p/cut (o) ` | :doc:`tip4p/long (o) ` | :doc:`tip4p/long/soft (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`tri/lj ` | :doc:`ufm (got) ` | :doc:`vashishta (gko) ` | :doc:`vashishta/table (o) ` | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ +| :doc:`yukawa (gko) ` | :doc:`yukawa/colloid (go) ` | :doc:`zbl (gko) ` | | ++--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+ .. _lws: http://lammps.sandia.gov diff --git a/doc/rst/Commands_structure.rst b/doc/rst/Commands_structure.rst deleted file mode 100644 index d04d2cd98e..0000000000 --- a/doc/rst/Commands_structure.rst +++ /dev/null @@ -1,91 +0,0 @@ -Input script structure -====================== - -This page describes the structure of a typical LAMMPS input script. -The examples directory in the LAMMPS distribution contains many sample -input scripts; it is discussed on the :doc:`Examples ` doc -page. - -A LAMMPS input script typically has 4 parts: - -1. Initialization -2. Atom definition -3. Settings -4. Run a simulation - -The last 2 parts can be repeated as many times as desired. I.e. run a -simulation, change some settings, run some more, etc. Each of the 4 -parts is now described in more detail. Remember that almost all -commands need only be used if a non-default value is desired. - -(1) Initialization - -Set parameters that need to be defined before atoms are created or -read-in from a file. - -The relevant commands are :doc:`units `, -:doc:`dimension `, :doc:`newton `, -:doc:`processors `, :doc:`boundary `, -:doc:`atom\_style `, :doc:`atom\_modify `. - -If force-field parameters appear in the files that will be read, these -commands tell LAMMPS what kinds of force fields are being used: -:doc:`pair\_style `, :doc:`bond\_style `, -:doc:`angle\_style `, :doc:`dihedral\_style `, -:doc:`improper\_style `. - -(2) Atom definition - -There are 3 ways to define atoms in LAMMPS. Read them in from a data -or restart file via the :doc:`read\_data ` or -:doc:`read\_restart ` commands. These files can contain -molecular topology information. Or create atoms on a lattice (with no -molecular topology), using these commands: :doc:`lattice `, -:doc:`region `, :doc:`create\_box `, -:doc:`create\_atoms `. The entire set of atoms can be -duplicated to make a larger simulation using the -:doc:`replicate ` command. - -(3) Settings - -Once atoms and molecular topology are defined, a variety of settings -can be specified: force field coefficients, simulation parameters, -output options, etc. - -Force field coefficients are set by these commands (they can also be -set in the read-in files): :doc:`pair\_coeff `, -:doc:`bond\_coeff `, :doc:`angle\_coeff `, -:doc:`dihedral\_coeff `, -:doc:`improper\_coeff `, -:doc:`kspace\_style `, :doc:`dielectric `, -:doc:`special\_bonds `. - -Various simulation parameters are set by these commands: -:doc:`neighbor `, :doc:`neigh\_modify `, -:doc:`group `, :doc:`timestep `, -:doc:`reset\_timestep `, :doc:`run\_style `, -:doc:`min\_style `, :doc:`min\_modify `. - -Fixes impose a variety of boundary conditions, time integration, and -diagnostic options. The :doc:`fix ` command comes in many flavors. - -Various computations can be specified for execution during a -simulation using the :doc:`compute `, -:doc:`compute\_modify `, and :doc:`variable ` -commands. - -Output options are set by the :doc:`thermo `, :doc:`dump `, -and :doc:`restart ` commands. - -(4) Run a simulation - -A molecular dynamics simulation is run using the :doc:`run ` -command. Energy minimization (molecular statics) is performed using -the :doc:`minimize ` command. A parallel tempering -(replica-exchange) simulation can be run using the -:doc:`temper ` command. - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/Errors_messages.rst b/doc/rst/Errors_messages.rst index 30739bbed4..71de83afa9 100644 --- a/doc/rst/Errors_messages.rst +++ b/doc/rst/Errors_messages.rst @@ -3702,6 +3702,18 @@ Doc page with :doc:`WARNING messages ` *Fix langevin angmom requires extended particles* This fix option cannot be used with point particles. +*Fix langevin gjf and respa are not compatible* + Self-explanatory. + +*Fix langevin gjf cannot have period equal to dt/2* + If the period is equal to dt/2 then division by zero will happen. + +*Fix langevin gjf should come before fix nve* + Self-explanatory. + +*Fix langevin gjf with tbias is not yet implemented with kokkos* + This option is not yet available. + *Fix langevin omega is not yet implemented with kokkos* This option is not yet available. diff --git a/doc/rst/Errors_warnings.rst b/doc/rst/Errors_warnings.rst index 21f11607bf..ad5323c6ad 100644 --- a/doc/rst/Errors_warnings.rst +++ b/doc/rst/Errors_warnings.rst @@ -40,6 +40,10 @@ Doc page with :doc:`ERROR messages ` *Angle style in data file differs from currently defined angle style* Self-explanatory. +*Angles are defined but no angle style is set* + The topology contains angles, but there are no angle forces computed + since there was no angle\_style command. + *Atom style in data file differs from currently defined atom style* Self-explanatory. @@ -61,6 +65,10 @@ Doc page with :doc:`ERROR messages ` *Bond style in data file differs from currently defined bond style* Self-explanatory. +*Bonds are defined but no bond style is set* + The topology contains bonds, but there are no bond forces computed + since there was no bond\_style command. + *Bond/angle/dihedral extent > half of periodic box length* This is a restriction because LAMMPS can be confused about which image of an atom in the bonded interaction is the correct one to use. @@ -153,6 +161,10 @@ Doc page with :doc:`ERROR messages ` *Dihedral style in data file differs from currently defined dihedral style* Self-explanatory. +*Dihedrals are defined but no dihedral style is set* + The topology contains dihedrals, but there are no dihedral forces computed + since there was no dihedral\_style command. + *Dump dcd/xtc timestamp may be wrong with fix dt/reset* If the fix changes the timestep, the dump dcd file will not reflect the change. @@ -203,6 +215,9 @@ Doc page with :doc:`ERROR messages ` pair style, an eam pair style, or no "single" function for the pair style. +*Fix langevin gjf using random gaussians is not implemented with kokkos* +This will most likely cause errors in kinetic fluctuations. + *Fix property/atom mol or charge w/out ghost communication* A model typically needs these properties defined for ghost atoms. @@ -281,6 +296,10 @@ Doc page with :doc:`ERROR messages ` *Improper style in data file differs from currently defined improper style* Self-explanatory. +*Impropers are defined but no improper style is set* + The topology contains impropers, but there are no improper forces computed + since there was no improper\_style command. + *Inconsistent image flags* The image flags for a pair on bonded atoms appear to be inconsistent. Inconsistent means that when the coordinates of the two atoms are @@ -298,6 +317,10 @@ Doc page with :doc:`ERROR messages ` periodic boundaries and connect two atoms with the same image flag. +*Increasing communication cutoff for GPU style* + The pair style has increased the communication cutoff to be consistent with + the communication cutoff requirements for this pair style when run on the GPU. + *KIM Model does not provide 'energy'; Potential energy will be zero* Self-explanatory. @@ -327,6 +350,27 @@ Doc page with :doc:`ERROR messages ` are not consecutively numbered, or if no atom map is defined. See the atom\_modify command for details about atom maps. +*Likewise 1-2 special neighbor interactions != 1.0* + The topology contains bonds, but there is no bond style defined + and a 1-2 special neighbor scaling factor was not 1.0. This + means that pair style interactions may have scaled or missing + pairs in the neighbor list in expectation of interactions for + those pairs being computed from the bond style. + +*Likewise 1-3 special neighbor interactions != 1.0* + The topology contains angles, but there is no angle style defined + and a 1-3 special neighbor scaling factor was not 1.0. This + means that pair style interactions may have scaled or missing + pairs in the neighbor list in expectation of interactions for + those pairs being computed from the angle style. + +*Likewise 1-4 special neighbor interactions != 1.0* + The topology contains dihedrals, but there is no dihedral style defined + and a 1-4 special neighbor scaling factor was not 1.0. This + means that pair style interactions may have scaled or missing + pairs in the neighbor list in expectation of interactions for + those pairs being computed from the dihedral style. + *Lost atoms via change\_box: original %ld current %ld* The command options you have used caused atoms to be lost. diff --git a/doc/rst/Examples.rst b/doc/rst/Examples.rst index 9dc63ef21b..a223939d5a 100644 --- a/doc/rst/Examples.rst +++ b/doc/rst/Examples.rst @@ -208,6 +208,8 @@ Uppercase directories +------------+--------------------------------------------------------------------------------------------------+ | SPIN | examples for features of the SPIN package | +------------+--------------------------------------------------------------------------------------------------+ +| UNITS | examples that run the same simulation in lj, real, metal units | ++------------+--------------------------------------------------------------------------------------------------+ | USER | examples for USER packages and USER-contributed commands | +------------+--------------------------------------------------------------------------------------------------+ | VISCOSITY | compute viscosity via several methods | diff --git a/doc/rst/Howto_chunk.rst b/doc/rst/Howto_chunk.rst index c297fc1793..337a24c9b7 100644 --- a/doc/rst/Howto_chunk.rst +++ b/doc/rst/Howto_chunk.rst @@ -132,7 +132,9 @@ The :doc:`compute chunk/spread/atom ` command spreads per-chunk values to each atom in the chunk, producing per-atom values as its output. This can be useful for outputting per-chunk values to a per-atom :doc:`dump file `. Or for using an atom's -associated chunk value in an :doc:`atom-style variable `. +associated chunk value in an :doc:`atom-style variable `. Or +as input to the :doc:`fix ave/chunk ` command to +spatially average per-chunk values calculated by a per-chunk compute. The :doc:`compute reduce/chunk ` command reduces a peratom value across the atoms in each chunk to produce a value per @@ -195,14 +197,22 @@ velocity: compute size all property/chunk cc1 count fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo -(6) An example of using a per-chunk value to apply per-atom forces to +(6) An example for using a per-chunk value to apply per-atom forces to compress individual polymer chains (molecules) in a mixture, is explained on the :doc:`compute chunk/spread/atom ` command doc page. -(7) An example of using one set of per-chunk values for molecule +(7) An example for using one set of per-chunk values for molecule chunks, to create a 2nd set of micelle-scale chunks (clustered molecules, due to hydrophobicity), is explained on the :doc:`compute chunk/reduce ` command doc page. +(8) An example for using one set of per-chunk values (dipole moment +vectors) for molecule chunks, spreading the values to each atom in +each chunk, then defining a second set of chunks as spatial bins, and +using the :doc:`fix ave/chunk ` command to calculate an +average dipole moment vector for each bin. This example is explained +on the :doc:`compute chunk/spread/atom ` +command doc page. + .. _lws: http://lammps.sandia.gov .. _ld: Manual.html diff --git a/doc/rst/Howto_kappa.rst b/doc/rst/Howto_kappa.rst deleted file mode 100644 index d7fb3b3ee2..0000000000 --- a/doc/rst/Howto_kappa.rst +++ /dev/null @@ -1,86 +0,0 @@ -Calculate thermal conductivity -============================== - -The thermal conductivity kappa of a material can be measured in at -least 4 ways using various options in LAMMPS. See the examples/KAPPA -directory for scripts that implement the 4 methods discussed here for -a simple Lennard-Jones fluid model. Also, see the :doc:`Howto viscosity ` doc page for an analogous discussion -for viscosity. - -The thermal conductivity tensor kappa is a measure of the propensity -of a material to transmit heat energy in a diffusive manner as given -by Fourier's law - -J = -kappa grad(T) - -where J is the heat flux in units of energy per area per time and -grad(T) is the spatial gradient of temperature. The thermal -conductivity thus has units of energy per distance per time per degree -K and is often approximated as an isotropic quantity, i.e. as a -scalar. - -The first method is to setup two thermostatted regions at opposite -ends of a simulation box, or one in the middle and one at the end of a -periodic box. By holding the two regions at different temperatures -with a :doc:`thermostatting fix `, the energy added to -the hot region should equal the energy subtracted from the cold region -and be proportional to the heat flux moving between the regions. See -the papers by :ref:`Ikeshoji and Hafskjold ` and -:ref:`Wirnsberger et al ` for details of this idea. Note -that thermostatting fixes such as :doc:`fix nvt `, :doc:`fix langevin `, and :doc:`fix temp/rescale ` store the cumulative energy they -add/subtract. - -Alternatively, as a second method, the :doc:`fix heat ` or -:doc:`fix ehex ` commands can be used in place of thermostats -on each of two regions to add/subtract specified amounts of energy to -both regions. In both cases, the resulting temperatures of the two -regions can be monitored with the "compute temp/region" command and -the temperature profile of the intermediate region can be monitored -with the :doc:`fix ave/chunk ` and :doc:`compute ke/atom ` commands. - -The third method is to perform a reverse non-equilibrium MD simulation -using the :doc:`fix thermal/conductivity ` -command which implements the rNEMD algorithm of Muller-Plathe. -Kinetic energy is swapped between atoms in two different layers of the -simulation box. This induces a temperature gradient between the two -layers which can be monitored with the :doc:`fix ave/chunk ` and :doc:`compute ke/atom ` commands. The fix tallies the -cumulative energy transfer that it performs. See the :doc:`fix thermal/conductivity ` command for -details. - -The fourth method is based on the Green-Kubo (GK) formula which -relates the ensemble average of the auto-correlation of the heat flux -to kappa. The heat flux can be calculated from the fluctuations of -per-atom potential and kinetic energies and per-atom stress tensor in -a steady-state equilibrated simulation. This is in contrast to the -two preceding non-equilibrium methods, where energy flows continuously -between hot and cold regions of the simulation box. - -The :doc:`compute heat/flux ` command can calculate -the needed heat flux and describes how to implement the Green\_Kubo -formalism using additional LAMMPS commands, such as the :doc:`fix ave/correlate ` command to calculate the needed -auto-correlation. See the doc page for the :doc:`compute heat/flux ` command for an example input script -that calculates the thermal conductivity of solid Ar via the GK -formalism. - - ----------- - - -.. _howto-Ikeshoji: - - - -**(Ikeshoji)** Ikeshoji and Hafskjold, Molecular Physics, 81, 251-261 -(1994). - -.. _howto-Wirnsberger: - - - -**(Wirnsberger)** Wirnsberger, Frenkel, and Dellago, J Chem Phys, 143, 124104 -(2015). - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/Howto_spins.rst b/doc/rst/Howto_spins.rst index c1186bae97..eb1cf1e956 100644 --- a/doc/rst/Howto_spins.rst +++ b/doc/rst/Howto_spins.rst @@ -34,15 +34,15 @@ The magnetic Gilbert damping can also be applied using :doc:`fix langevin/spin < the thermal energy of the Langevin thermostat, or to perform a relaxation of the magnetic configuration toward an equilibrium state. -The command :doc:`fix setforce/spin ` allows to set the -components of the magnetic precession vectors (while erasing and -replacing the previously computed magnetic precession vectors on -the atom). -This command can be used to freeze the magnetic moment of certain +The command :doc:`fix setforce/spin ` allows to set the +components of the magnetic precession vectors (while erasing and +replacing the previously computed magnetic precession vectors on +the atom). +This command can be used to freeze the magnetic moment of certain atoms in the simulation by zeroing their precession vector. The command :doc:`fix nve/spin ` can be used to -perform a symplectic integration of the combined dynamics of spins +perform a symplectic integration of the combined dynamics of spins and atomic motions. The minimization style :doc:`min/spin ` can be applied diff --git a/doc/rst/Howto_viscosity.rst b/doc/rst/Howto_viscosity.rst index b86dd38591..0b74784534 100644 --- a/doc/rst/Howto_viscosity.rst +++ b/doc/rst/Howto_viscosity.rst @@ -77,7 +77,7 @@ liquid Ar via the GK formalism: # convert from LAMMPS real units to SI - variable kB equal 1.3806504e-23 # [J/K/** Boltzmann + variable kB equal 1.3806504e-23 # [J/K] Boltzmann variable atm2Pa equal 101325.0 variable A2m equal 1.0e-10 variable fs2s equal 1.0e-15 diff --git a/doc/rst/Manual.rst b/doc/rst/Manual.rst index c71dde9b9a..c5485271e1 100644 --- a/doc/rst/Manual.rst +++ b/doc/rst/Manual.rst @@ -1,8 +1,8 @@ LAMMPS Documentation #################### -7 Aug 2019 version -****************** +30 Oct 2019 version +******************* :doc:`What is a LAMMPS version? ` diff --git a/doc/rst/Packages_details.rst b/doc/rst/Packages_details.rst index 6c876526e4..a8274d5403 100644 --- a/doc/rst/Packages_details.rst +++ b/doc/rst/Packages_details.rst @@ -1960,11 +1960,12 @@ USER-PHONON package A :doc:`fix phonon ` command that calculates dynamical matrices, which can then be used to compute phonon dispersion relations, directly from molecular dynamics simulations. -And a "dynamical\_matrix" command to compute the dynamical matrix -from finite differences. +And a :doc:`dynamical\_matrix ` as well as a +:doc:`third\_order ` command to compute the dynamical matrix +and third order tensor from finite differences. **Authors:** Ling-Ti Kong (Shanghai Jiao Tong University) for "fix phonon" -and Charlie Sievers (UC Davis) for "dynamical\_matrix" +and Charlie Sievers (UC Davis) for "dynamical\_matrix" and "third\_order" **Supporting info:** @@ -1972,6 +1973,7 @@ and Charlie Sievers (UC Davis) for "dynamical\_matrix" * src/USER-PHONON/README * :doc:`fix phonon ` * :doc:`dynamical\_matrix ` +* :doc:`third\_order ` * examples/USER/phonon diff --git a/doc/rst/Python_shlib.rst b/doc/rst/Python_shlib.rst deleted file mode 100644 index 9dd1fbde6d..0000000000 --- a/doc/rst/Python_shlib.rst +++ /dev/null @@ -1,86 +0,0 @@ -Build LAMMPS as a shared library -================================ - -Build LAMMPS as a shared library using make -------------------------------------------- - -Instructions on how to build LAMMPS as a shared library are given on -the :doc:`Build\_basics ` doc page. A shared library is -one that is dynamically loadable, which is what Python requires to -wrap LAMMPS. On Linux this is a library file that ends in ".so", not -".a". - -From the src directory, type - - -.. parsed-literal:: - - make foo mode=shlib - -where foo is the machine target name, such as mpi or serial. -This should create the file liblammps\_foo.so in the src directory, as -well as a soft link liblammps.so, which is what the Python wrapper will -load by default. Note that if you are building multiple machine -versions of the shared library, the soft link is always set to the -most recently built version. - -.. note:: - - If you are building LAMMPS with an MPI or FFT library or other - auxiliary libraries (used by various packages), then all of these - extra libraries must also be shared libraries. If the LAMMPS - shared-library build fails with an error complaining about this, see - the :doc:`Build\_basics ` doc page. - -Build LAMMPS as a shared library using CMake --------------------------------------------- - -When using CMake the following two options are necessary to generate the LAMMPS -shared library: - - -.. parsed-literal:: - - -D BUILD_LIB=on # enable building LAMMPS as a library - -D BUILD_SHARED_LIBS=on # enable building of LAMMPS shared library (both options are needed!) - -What this does is create a liblammps.so which contains the majority of LAMMPS -code. The generated lmp binary also dynamically links to this library. This -means that either this liblammps.so file has to be in the same directory, a system -library path (e.g. /usr/lib64/) or in the LD\_LIBRARY\_PATH. - -If you want to use the shared library with Python the recommended way is to create a virtualenv and use it as -CMAKE\_INSTALL\_PREFIX. - - -.. parsed-literal:: - - # create virtualenv - virtualenv --python=$(which python3) myenv3 - source myenv3/bin/activate - - # build library - mkdir build - cd build - cmake -D PKG_PYTHON=on -D BUILD_LIB=on -D BUILD_SHARED_LIBS=on -D CMAKE_INSTALL_PREFIX=$VIRTUAL_ENV ../cmake - make -j 4 - - # install into prefix - make install - -This will also install the Python module into your virtualenv. Since virtualenv -doesn't change your LD\_LIBRARY\_PATH, you still need to add its lib64 folder to -it, which contains the installed liblammps.so. - - -.. parsed-literal:: - - export LD_LIBRARY_PATH=$VIRTUAL_ENV/lib64:$LD_LIBRARY_PATH - -Starting Python outside (!) of your build directory, but with the virtualenv -enabled and with the LD\_LIBRARY\_PATH set gives you access to LAMMPS via Python. - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/Run_options.rst b/doc/rst/Run_options.rst index 40fb8474d3..1e0091f057 100644 --- a/doc/rst/Run_options.rst +++ b/doc/rst/Run_options.rst @@ -142,12 +142,13 @@ are intended for computational work like running LAMMPS. By default Ng = 1 and Ns is not set. Depending on which flavor of MPI you are running, LAMMPS will look for -one of these 3 environment variables +one of these 4 environment variables .. parsed-literal:: SLURM_LOCALID (various MPI variants compiled with SLURM support) + MPT_LRANK (HPE MPI) MV2_COMM_WORLD_LOCAL_RANK (Mvapich) OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI) diff --git a/doc/rst/Speed_bench.rst b/doc/rst/Speed_bench.rst deleted file mode 100644 index 8de5ee5d07..0000000000 --- a/doc/rst/Speed_bench.rst +++ /dev/null @@ -1,82 +0,0 @@ -Benchmarks -========== - -Current LAMMPS performance is discussed on the `Benchmarks page `_ of the `LAMMPS website `_ -where timings and parallel efficiency are listed. The page has -several sections, which are briefly described below: - -* CPU performance on 5 standard problems, strong and weak scaling -* GPU and Xeon Phi performance on same and related problems -* Comparison of cost of interatomic potentials -* Performance of huge, billion-atom problems - -The 5 standard problems are as follow: - -#. LJ = atomic fluid, Lennard-Jones potential with 2.5 sigma cutoff (55 - neighbors per atom), NVE integration -#. Chain = bead-spring polymer melt of 100-mer chains, FENE bonds and LJ - pairwise interactions with a 2\^(1/6) sigma cutoff (5 neighbors per - atom), NVE integration -#. EAM = metallic solid, Cu EAM potential with 4.95 Angstrom cutoff (45 - neighbors per atom), NVE integration -#. Chute = granular chute flow, frictional history potential with 1.1 - sigma cutoff (7 neighbors per atom), NVE integration -#. Rhodo = rhodopsin protein in solvated lipid bilayer, CHARMM force - field with a 10 Angstrom LJ cutoff (440 neighbors per atom), - particle-particle particle-mesh (PPPM) for long-range Coulombics, NPT - integration - - -Input files for these 5 problems are provided in the bench directory -of the LAMMPS distribution. Each has 32,000 atoms and runs for 100 -timesteps. The size of the problem (number of atoms) can be varied -using command-line switches as described in the bench/README file. -This is an easy way to test performance and either strong or weak -scalability on your machine. - -The bench directory includes a few log.\* files that show performance -of these 5 problems on 1 or 4 cores of Linux desktop. The bench/FERMI -and bench/KEPLER dirs have input files and scripts and instructions -for running the same (or similar) problems using OpenMP or GPU or Xeon -Phi acceleration options. See the README files in those dirs and the -:doc:`Speed packages ` doc pages for instructions on how -to build LAMMPS and run on that kind of hardware. - -The bench/POTENTIALS directory has input files which correspond to the -table of results on the -`Potentials `_ section of -the Benchmarks web page. So you can also run those test problems on -your machine. - -The `billion-atom `_ section -of the Benchmarks web page has performance data for very large -benchmark runs of simple Lennard-Jones (LJ) models, which use the -bench/in.lj input script. - - ----------- - - -For all the benchmarks, a useful metric is the CPU cost per atom per -timestep. Since performance scales roughly linearly with problem size -and timesteps for all LAMMPS models (i.e. interatomic or coarse-grained -potentials), the run time of any problem using the same model (atom -style, force field, cutoff, etc) can then be estimated. - -Performance on a parallel machine can also be predicted from one-core -or one-node timings if the parallel efficiency can be estimated. The -communication bandwidth and latency of a particular parallel machine -affects the efficiency. On most machines LAMMPS will give a parallel -efficiency on these benchmarks above 50% so long as the number of -atoms/core is a few 100 or greater, and closer to 100% for large -numbers of atoms/core. This is for all-MPI mode with one MPI task per -core. For nodes with accelerator options or hardware (OpenMP, GPU, -Phi), you should first measure single node performance. Then you can -estimate parallel performance for multi-node runs using the same logic -as for all-MPI mode, except that now you will typically need many more -atoms/node to achieve good scalability. - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/Speed_kokkos.rst b/doc/rst/Speed_kokkos.rst index 4ee362b6dd..6d3828ee68 100644 --- a/doc/rst/Speed_kokkos.rst +++ b/doc/rst/Speed_kokkos.rst @@ -44,13 +44,13 @@ compatible with specific hardware. .. note:: - Kokkos with CUDA currently implicitly assumes that the MPI library - is CUDA-aware. This is not always the case, especially when using - pre-compiled MPI libraries provided by a Linux distribution. This is not - a problem when using only a single GPU with a single MPI rank. When - running with multiple MPI ranks, you may see segmentation faults without - CUDA-aware MPI support. These can be avoided by adding the flags :doc:`-pk kokkos cuda/aware off ` to the LAMMPS command line or by - using the command :doc:`package kokkos cuda/aware off ` in the + Kokkos with CUDA currently implicitly assumes that the MPI library + is CUDA-aware. This is not always the case, especially when using + pre-compiled MPI libraries provided by a Linux distribution. This is not + a problem when using only a single GPU with a single MPI rank. When + running with multiple MPI ranks, you may see segmentation faults without + CUDA-aware MPI support. These can be avoided by adding the flags :doc:`-pk kokkos cuda/aware off ` to the LAMMPS command line or by + using the command :doc:`package kokkos cuda/aware off ` in the input file. **Building LAMMPS with the KOKKOS package:** @@ -116,9 +116,9 @@ below. .. note:: - Use the "-pk kokkos" :doc:`command-line switch ` to - change the default :doc:`package kokkos ` options. See its doc - page for details and default settings. Experimenting with its options + Use the "-pk kokkos" :doc:`command-line switch ` to + change the default :doc:`package kokkos ` options. See its doc + page for details and default settings. Experimenting with its options can provide a speed-up for specific calculations. For example: @@ -200,14 +200,14 @@ threads/task as Nt. The product of these two values should be N, i.e. .. note:: - The default for the :doc:`package kokkos ` command when - running on KNL is to use "half" neighbor lists and set the Newton flag - to "on" for both pairwise and bonded interactions. This will typically - be best for many-body potentials. For simpler pair-wise potentials, it - may be faster to use a "full" neighbor list with Newton flag to "off". - Use the "-pk kokkos" :doc:`command-line switch ` to change - the default :doc:`package kokkos ` options. See its doc page for - details and default settings. Experimenting with its options can provide + The default for the :doc:`package kokkos ` command when + running on KNL is to use "half" neighbor lists and set the Newton flag + to "on" for both pairwise and bonded interactions. This will typically + be best for many-body potentials. For simpler pair-wise potentials, it + may be faster to use a "full" neighbor list with Newton flag to "off". + Use the "-pk kokkos" :doc:`command-line switch ` to change + the default :doc:`package kokkos ` options. See its doc page for + details and default settings. Experimenting with its options can provide a speed-up for specific calculations. For example: @@ -230,19 +230,19 @@ threads/task as Nt. The product of these two values should be N, i.e. **Running on GPUs:** -Use the "-k" :doc:`command-line switch ` to specify the -number of GPUs per node. Typically the -np setting of the mpirun command -should set the number of MPI tasks/node to be equal to the number of -physical GPUs on the node. You can assign multiple MPI tasks to the same -GPU with the KOKKOS package, but this is usually only faster if some -portions of the input script have not been ported to use Kokkos. In this -case, also packing/unpacking communication buffers on the host may give -speedup (see the KOKKOS :doc:`package ` command). Using CUDA MPS +Use the "-k" :doc:`command-line switch ` to specify the +number of GPUs per node. Typically the -np setting of the mpirun command +should set the number of MPI tasks/node to be equal to the number of +physical GPUs on the node. You can assign multiple MPI tasks to the same +GPU with the KOKKOS package, but this is usually only faster if some +portions of the input script have not been ported to use Kokkos. In this +case, also packing/unpacking communication buffers on the host may give +speedup (see the KOKKOS :doc:`package ` command). Using CUDA MPS is recommended in this scenario. -Using a CUDA-aware MPI library is highly recommended. CUDA-aware MPI use can be -avoided by using :doc:`-pk kokkos cuda/aware no `. As above for -multi-core CPUs (and no GPU), if N is the number of physical cores/node, +Using a CUDA-aware MPI library is highly recommended. CUDA-aware MPI use can be +avoided by using :doc:`-pk kokkos cuda/aware no `. As above for +multi-core CPUs (and no GPU), if N is the number of physical cores/node, then the number of MPI tasks/node should not exceed N. @@ -261,17 +261,17 @@ one or more nodes, each with two GPUs: .. note:: - The default for the :doc:`package kokkos ` command when - running on GPUs is to use "full" neighbor lists and set the Newton flag - to "off" for both pairwise and bonded interactions, along with threaded - communication. When running on Maxwell or Kepler GPUs, this will - typically be best. For Pascal GPUs, using "half" neighbor lists and - setting the Newton flag to "on" may be faster. For many pair styles, - setting the neighbor binsize equal to twice the CPU default value will - give speedup, which is the default when running on GPUs. Use the "-pk - kokkos" :doc:`command-line switch ` to change the default - :doc:`package kokkos ` options. See its doc page for details and - default settings. Experimenting with its options can provide a speed-up + The default for the :doc:`package kokkos ` command when + running on GPUs is to use "full" neighbor lists and set the Newton flag + to "off" for both pairwise and bonded interactions, along with threaded + communication. When running on Maxwell or Kepler GPUs, this will + typically be best. For Pascal GPUs, using "half" neighbor lists and + setting the Newton flag to "on" may be faster. For many pair styles, + setting the neighbor binsize equal to twice the CPU default value will + give speedup, which is the default when running on GPUs. Use the "-pk + kokkos" :doc:`command-line switch ` to change the default + :doc:`package kokkos ` options. See its doc page for details and + default settings. Experimenting with its options can provide a speed-up for specific calculations. For example: diff --git a/doc/rst/Tools.rst b/doc/rst/Tools.rst index 60baacfc7e..baee955201 100644 --- a/doc/rst/Tools.rst +++ b/doc/rst/Tools.rst @@ -62,15 +62,17 @@ Post-processing tools +--------------------------+----------------------------+------------------------+--------------------------+-------------------------------+-----------------------------+ | :ref:`lmp2arc ` | :ref:`lmp2cfg ` | :ref:`matlab ` | :ref:`phonon ` | :ref:`pymol\_asphere ` | :ref:`python ` | +--------------------------+----------------------------+------------------------+--------------------------+-------------------------------+-----------------------------+ -| :ref:`reax ` | :ref:`smd ` | :ref:`spin ` | :ref:`xmgrace ` | | | +| :ref:`reax ` | :ref:`replica ` | :ref:`smd ` | :ref:`spin ` | :ref:`xmgrace ` | | +--------------------------+----------------------------+------------------------+--------------------------+-------------------------------+-----------------------------+ Miscellaneous tools =================== -+--------------------------+----------------------+-------------------+--------------------+------------------+ -| :ref:`doxygen ` | :ref:`emacs ` | :ref:`i-pi ` | :ref:`kate ` | :ref:`vim ` | -+--------------------------+----------------------+-------------------+--------------------+------------------+ ++--------------------------+----------------------+-------------------+--------------------+---------------------------------------+ +| :ref:`doxygen ` | :ref:`emacs ` | :ref:`i-pi ` | :ref:`kate ` | :ref:`singularity ` | ++--------------------------+----------------------+-------------------+--------------------+---------------------------------------+ +| :ref:`vim ` | | | | | ++--------------------------+----------------------+-------------------+--------------------+---------------------------------------+ ---------- @@ -618,6 +620,26 @@ README for more info on Pizza.py and how to use these scripts. ---------- +.. _replica: + +replica tool +-------------------------- + +The tools/replica directory contains the reorder\_remd\_traj python script which +can be used to reorder the replica trajectories (resulting from the use of the +temper command) according to temperature. This will produce discontinuous +trajectories with all frames at the same temperature in each trajectory. +Additional options can be used to calculate the canonical configurational +log-weight for each frame at each temperature using the pymbar package. See +the README.md file for further details. Try out the peptide example provided. + +This tool was written by (and is maintained by) Tanmoy Sanyal, +while at the Shell lab at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) + + +---------- + + .. _reax\_tool: reax tool @@ -661,19 +683,33 @@ spin tool -------------------- The spin sub-directory contains a C file interpolate.c which can -be compiled and used to perform a cubic polynomial interpolation of +be compiled and used to perform a cubic polynomial interpolation of the MEP following a GNEB calculation. See the README file in tools/spin/interpolate\_gneb for more details. This tool was written by the SPIN package author, Julien -Tranchida at Sandia National Labs (jtranch at sandia.gov, and by Aleksei +Tranchida at Sandia National Labs (jtranch at sandia.gov, and by Aleksei Ivanov, at University of Iceland (ali5 at hi.is). ---------- +.. _singularity\_tool: + +singularity tool +---------------------------------------- + +The singularity sub-directory contains container definitions files +that can be used to build container images for building and testing +LAMMPS on specific OS variants using the `Singularity `_ +container software. Contributions for additional variants are welcome. + + +---------- + + .. _vim: vim tool diff --git a/doc/rst/angle_hybrid.rst b/doc/rst/angle_hybrid.rst deleted file mode 100644 index e31df56e72..0000000000 --- a/doc/rst/angle_hybrid.rst +++ /dev/null @@ -1,110 +0,0 @@ -.. index:: angle\_style hybrid - -angle\_style hybrid command -=========================== - -Syntax -"""""" - - -.. parsed-literal:: - - angle_style hybrid style1 style2 ... - -* style1,style2 = list of one or more angle styles - -Examples -"""""""" - - -.. parsed-literal:: - - angle_style hybrid harmonic cosine - angle_coeff 1 harmonic 80.0 30.0 - angle_coeff 2\* cosine 50.0 - -Description -""""""""""" - -The *hybrid* style enables the use of multiple angle styles in one -simulation. An angle style is assigned to each angle type. For -example, angles in a polymer flow (of angle type 1) could be computed -with a *harmonic* potential and angles in the wall boundary (of angle -type 2) could be computed with a *cosine* potential. The assignment -of angle type to style is made via the :doc:`angle\_coeff ` -command or in the data file. - -In the angle\_coeff commands, the name of an angle style must be added -after the angle type, with the remaining coefficients being those -appropriate to that style. In the example above, the 2 angle\_coeff -commands set angles of angle type 1 to be computed with a *harmonic* -potential with coefficients 80.0, 30.0 for K, theta0. All other angle -types (2-N) are computed with a *cosine* potential with coefficient -50.0 for K. - -If angle coefficients are specified in the data file read via the -:doc:`read\_data ` command, then the same rule applies. -E.g. "harmonic" or "cosine", must be added after the angle type, for each -line in the "Angle Coeffs" section, e.g. - - -.. parsed-literal:: - - Angle Coeffs - - 1 harmonic 80.0 30.0 - 2 cosine 50.0 - ... - -If *class2* is one of the angle hybrid styles, the same rule holds for -specifying additional BondBond (and BondAngle) coefficients either via -the input script or in the data file. I.e. *class2* must be added to -each line after the angle type. For lines in the BondBond (or -BondAngle) section of the data file for angle types that are not -*class2*\ , you must use an angle style of *skip* as a placeholder, e.g. - - -.. parsed-literal:: - - BondBond Coeffs - - 1 skip - 2 class2 3.6512 1.0119 1.0119 - ... - -Note that it is not necessary to use the angle style *skip* in the -input script, since BondBond (or BondAngle) coefficients need not be -specified at all for angle types that are not *class2*\ . - -An angle style of *none* with no additional coefficients can be used -in place of an angle style, either in a input script angle\_coeff -command or in the data file, if you desire to turn off interactions -for specific angle types. - - ----------- - - -Restrictions -"""""""""""" - - -This angle style can only be used if LAMMPS was built with the -MOLECULE package. See the :doc:`Build package ` doc page -for more info. - -Unlike other angle styles, the hybrid angle style does not store angle -coefficient info for individual sub-styles in a :doc:`binary restart files `. Thus when restarting a simulation from a restart -file, you need to re-specify angle\_coeff commands. - -Related commands -"""""""""""""""" - -:doc:`angle\_coeff ` - -**Default:** none - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/comm_modify.rst b/doc/rst/comm_modify.rst index 395a1b2603..9375bd60c9 100644 --- a/doc/rst/comm_modify.rst +++ b/doc/rst/comm_modify.rst @@ -50,11 +50,12 @@ processors and stored as properties of ghost atoms. .. note:: These options apply to the currently defined comm style. When - you specify a :doc:`comm\_style ` command, all communication - settings are restored to their default values, including those + you specify a :doc:`comm\_style ` or + :doc:`read\_restart ` command, all communication settings + are restored to their default or stored values, including those previously reset by a comm\_modify command. Thus if your input script - specifies a comm\_style command, you should use the comm\_modify command - after it. + specifies a comm\_style or read\_restart command, you should use the + comm\_modify command after it. The *mode* keyword determines whether a single or multiple cutoff distances are used to determine which atoms to communicate. diff --git a/doc/rst/commands_list.rst b/doc/rst/commands_list.rst index c0bdcbfb18..2eaa78d59c 100644 --- a/doc/rst/commands_list.rst +++ b/doc/rst/commands_list.rst @@ -108,6 +108,7 @@ Commands thermo thermo_modify thermo_style + third_order timer timestep uncompute diff --git a/doc/rst/compute_angle.rst b/doc/rst/compute_angle.rst deleted file mode 100644 index 2b025ea217..0000000000 --- a/doc/rst/compute_angle.rst +++ /dev/null @@ -1,62 +0,0 @@ -.. index:: compute angle - -compute angle command -===================== - -Syntax -"""""" - - -.. parsed-literal:: - - compute ID group-ID angle - -* ID, group-ID are documented in :doc:`compute ` command -* angle = style name of this compute command - -Examples -"""""""" - - -.. parsed-literal:: - - compute 1 all angle - -Description -""""""""""" - -Define a computation that extracts the angle energy calculated by each -of the angle sub-styles used in the "angle\_style -hybrid" angle\_hybrid.html command. These values are made accessible -for output or further processing by other commands. The group -specified for this command is ignored. - -This compute is useful when using :doc:`angle\_style hybrid ` if you want to know the portion of the total -energy contributed by one or more of the hybrid sub-styles. - -**Output info:** - -This compute calculates a global vector of length N where N is the -number of sub\_styles defined by the :doc:`angle\_style hybrid ` command, which can be accessed by indices -1-N. These values can be used by any command that uses global scalar -or vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output -options. - -The vector values are "extensive" and will be in energy -:doc:`units `. - -Restrictions -"""""""""""" - none - -Related commands -"""""""""""""""" - -:doc:`compute pe `, :doc:`compute pair ` - -**Default:** none - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/compute_bond_local.rst b/doc/rst/compute_bond_local.rst index 20bcfa08ba..1bca2ff439 100644 --- a/doc/rst/compute_bond_local.rst +++ b/doc/rst/compute_bond_local.rst @@ -14,7 +14,7 @@ Syntax * ID, group-ID are documented in :doc:`compute ` command * bond/local = style name of this compute command * one or more values may be appended -* value = *dist* or *engpot* or *force* or *engvib* or *engrot* or *engtrans* or *omega* or *velvib* or *v\_name* +* value = *dist* or *engpot* or *force* or *fx* or *fy* or *fz* or *engvib* or *engrot* or *engtrans* or *omega* or *velvib* or *v\_name* .. parsed-literal:: @@ -22,6 +22,7 @@ Syntax *engpot* = bond potential energy *force* = bond force + *fx*\ ,\ *fy*\ ,\ *fz* = components of bond force *engvib* = bond kinetic energy of vibration *engrot* = bond kinetic energy of rotation *engtrans* = bond kinetic energy of translation @@ -51,6 +52,8 @@ Examples compute 1 all bond/local engpot compute 1 all bond/local dist engpot force + compute 1 all bond/local dist fx fy fz + compute 1 all angle/local dist v_distsq set dist d Description @@ -73,6 +76,9 @@ based on the current separation of the pair of atoms in the bond. The value *force* is the magnitude of the force acting between the pair of atoms in the bond. +The values *fx*\ , *fy*\ , and *fz* are the xyz components of +*force* between the pair of atoms in the bond. + The remaining properties are all computed for motion of the two atoms relative to the center of mass (COM) velocity of the 2 atoms in the bond. diff --git a/doc/rst/compute_chunk_spread_atom.rst b/doc/rst/compute_chunk_spread_atom.rst index 88bf005c2e..7106c6ce0a 100644 --- a/doc/rst/compute_chunk_spread_atom.rst +++ b/doc/rst/compute_chunk_spread_atom.rst @@ -38,9 +38,16 @@ Description """"""""""" Define a calculation that "spreads" one or more per-chunk values to -each atom in the chunk. This can be useful for creating a :doc:`dump file ` where each atom lists info about the chunk it is in, -e.g. for post-processing purposes. It can also be used in :doc:`atom-style variables ` that need info about the chunk each atom is -in. Examples are given below. +each atom in the chunk. This can be useful in several scenarios: + +* For creating a :doc:`dump file ` where each atom lists info about + the chunk it is in, e.g. for post-processing purposes. +* To access chunk value in :doc:`atom-style variables ` that + need info about the chunk each atom is in. +* To use the :doc:`fix ave/chunk ` command to spatially + average per-chunk values calculated by a per-chunk compute. + +Examples are given below. In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom ` command, which assigns each atom to a single chunk (or no chunk). The ID for this command is specified @@ -171,6 +178,33 @@ in the 32000 atom system: ---------- +Here is an example for using one set of chunks, defined for molecules, +to compute the dipole moment vector for each chunk. E.g. for water +molecules. Then spreading those values to each atom in each chunk. +Then defining a second set of chunks based on spatial bins. And +finally, using the :doc:`fix ave/chunk ` command to +calculate an average dipole moment vector per spatial bin. + + +.. parsed-literal:: + + compute cmol all chunk/atom molecule + compute dipole all dipole/chunk cmol + compute spread all chunk/spread/atom cmol c_dipole[1] c_dipole[2] c_dipole[3] + compute cspatial all chunk/atom bin/1d z lower 0.1 units reduced + fix ave all ave/chunk 100 10 1000 cspatial c_spread[\*] + +Note that the :doc:`fix ave/chunk ` command requires +per-atom values as input. That is why the compute chunk/spread/atom +command is used to assign per-chunk values to each atom in the chunk. +If a molecule straddles bin boundaries, each of its atoms contributes +in a weighted manner to the average dipole moment of the spatial bin +it is in. + + +---------- + + **Output info:** This compute calculates a per-atom vector or array, which can be diff --git a/doc/rst/compute_gyration_shape.rst b/doc/rst/compute_gyration_shape.rst index 9090916ea9..68c16f2511 100644 --- a/doc/rst/compute_gyration_shape.rst +++ b/doc/rst/compute_gyration_shape.rst @@ -28,7 +28,7 @@ Description Define a computation that calculates the eigenvalues of the gyration tensor of a group of atoms and three shape parameters. The computation includes all effects -due to atoms passing thru periodic boundaries. +due to atoms passing through periodic boundaries. The three computed shape parameters are the asphericity, b, the acylindricity, c, and the relative shape anisotropy, k: @@ -97,6 +97,12 @@ Related commands **(Theodorou)** Theodorou, Suter, Macromolecules, 18, 1206 (1985). +.. _Mattice: + + + +**(Mattice)** Mattice, Suter, Conformational Theory of Large Molecules, Wiley, New York, 1994. + .. _lws: http://lammps.sandia.gov .. _ld: Manual.html diff --git a/doc/rst/compute_hma.rst b/doc/rst/compute_hma.rst index 48b741bb9b..d8e7a6b31a 100644 --- a/doc/rst/compute_hma.rst +++ b/doc/rst/compute_hma.rst @@ -40,7 +40,7 @@ Description Define a computation that calculates the properties of a solid (potential energy, pressure or heat capacity), using the harmonically-mapped averaging -(HMA) method. +(HMA) method. This command yields much higher precision than the equivalent compute commands (:doc:`compute pe `, :doc:`compute pressure `, etc.) commands during a canonical simulation of an atomic crystal. Specifically, @@ -58,7 +58,7 @@ restricted to simulations in the NVT ensemble. While this compute may be used with any potential in LAMMPS, it will provide inaccurate results for potentials that do not go to 0 at the truncation distance; :doc:`pair\_lj\_smooth\_linear ` and Ewald summation should -work fine, while :doc:`pair\_lj ` will perform poorly unless +work fine, while :doc:`pair\_lj ` will perform poorly unless the potential is shifted (via :doc:`pair\_modify ` shift) or the cutoff is large. Furthermore, computation of the heat capacity with this compute is restricted to those that implement the single\_hessian method in Pair. Implementing single\_hessian in additional pair styles is simple. @@ -70,8 +70,8 @@ the list of pair styles that currently implement pair\_hessian: In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble -averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination -by noise produced by the already-known harmonic behavior. +averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination +by noise produced by the already-known harmonic behavior. A detailed description of this method can be found in (:ref:`Moustafa `). The potential energy is computed by the formula: @@ -81,8 +81,8 @@ A detailed description of this method can be found in (:ref:`Moustafa ` command) while the atoms are still at their lattice sites (before equilibration). -The temp-ID specified with compute hma command should be same as the fix-ID of Nose-Hoover (:doc:`fix nvt `) or -Berendsen (:doc:`fix temp/berendsen `) thermostat used for the simulation. While using this command, Langevin thermostat -(:doc:`fix langevin `) +The temp-ID specified with compute hma command should be same as the fix-ID of Nose-Hoover (:doc:`fix nvt `) or +Berendsen (:doc:`fix temp/berendsen `) thermostat used for the simulation. While using this command, Langevin thermostat +(:doc:`fix langevin `) should be avoided as its extra forces interfere with the HMA implementation. .. note:: - Compute hma command should be used right after the energy minimization, when the atoms are at their lattice sites. + Compute hma command should be used right after the energy minimization, when the atoms are at their lattice sites. The simulation should not be started before this command has been used in the input script. The following example illustrates the placement of this command in the input script: @@ -145,8 +145,8 @@ The following example illustrates the placement of this command in the input scr .. parsed-literal:: - min_style cg - minimize 1e-35 1e-15 50000 500000 + min_style cg + minimize 1e-35 1e-15 50000 500000 compute 1 all hma thermostatid u fix thermostatid all nvt temp 600.0 600.0 100.0 @@ -200,7 +200,7 @@ this compute. -**(Moustafa)** Sabry G. Moustafa, Andrew J. Schultz, and David A. Kofke, *Very fast averaging of thermal properties of crystals by molecular simulation*\ , +**(Moustafa)** Sabry G. Moustafa, Andrew J. Schultz, and David A. Kofke, *Very fast averaging of thermal properties of crystals by molecular simulation*\ , `Phys. Rev. E [92], 043303 (2015) `_ diff --git a/doc/rst/compute_orientorder_atom.rst b/doc/rst/compute_orientorder_atom.rst index 7193660a22..b7a1442a62 100644 --- a/doc/rst/compute_orientorder_atom.rst +++ b/doc/rst/compute_orientorder_atom.rst @@ -21,6 +21,8 @@ Syntax *cutoff* value = distance cutoff *nnn* value = number of nearest neighbors *degrees* values = nlvalues, l1, l2,... + *wl* value = yes or no + *wl/hat* value = yes or no *components* value = ldegree @@ -33,7 +35,8 @@ Examples compute 1 all orientorder/atom compute 1 all orientorder/atom degrees 5 4 6 8 10 12 nnn NULL cutoff 1.5 - compute 1 all orientorder/atom degrees 4 6 components 6 nnn NULL cutoff 3.0 + compute 1 all orientorder/atom wl/hat yes + compute 1 all orientorder/atom components 6 Description """"""""""" @@ -56,7 +59,7 @@ neighbors of the central atom. The angles theta and phi are the standard spherical polar angles defining the direction of the bond vector *rij*\ . The second equation defines *Ql*\ , which is a -rotationally invariant scalar quantity obtained by summing +rotationally invariant non-negative amplitude obtained by summing over all the components of degree *l*\ . The optional keyword *cutoff* defines the distance cutoff @@ -71,14 +74,27 @@ specified distance cutoff are used. The optional keyword *degrees* defines the list of order parameters to be computed. The first argument *nlvalues* is the number of order -parameters. This is followed by that number of integers giving the +parameters. This is followed by that number of non-negative integers giving the degree of each order parameter. Because *Q*\ 2 and all odd-degree order parameters are zero for atoms in cubic crystals (see :ref:`Steinhardt `), the default order parameters are *Q*\ 4, *Q*\ 6, *Q*\ 8, *Q*\ 10, and *Q*\ 12. For the FCC crystal with *nnn* =12, *Q*\ 4 = sqrt(7/3)/8 = 0.19094.... The numerical values of all order parameters up to *Q*\ 12 for a range of commonly encountered -high-symmetry structures are given in Table I of :ref:`Mickel et al. `. +high-symmetry structures are given in Table I of :ref:`Mickel et al. `, and these can be reproduced with this compute + +The optional keyword *wl* will output the third-order invariants *Wl* +(see Eq. 1.4 in :ref:`Steinhardt `) for the same degrees as +for the *Ql* parameters. For the FCC crystal with *nnn* =12, +*W*\ 4 = -sqrt(14/143).(49/4096)/Pi\^1.5 = -0.0006722136... + +The optional keyword *wl/hat* will output the normalized third-order +invariants *Wlhat* (see Eq. 2.2 in :ref:`Steinhardt `) +for the same degrees as for the *Ql* parameters. For the FCC crystal +with *nnn* =12, *W*\ 4hat = -7/3\*sqrt(2/429) = -0.159317...The numerical +values of *Wlhat* for a range of commonly encountered high-symmetry +structures are given in Table I of :ref:`Steinhardt `, and these +can be reproduced with this keyword. The optional keyword *components* will output the components of the normalized complex vector *Ybar\_lm* of degree *ldegree*\ , which must be @@ -89,7 +105,7 @@ particles, as discussed in :ref:`ten Wolde `. The value of *Ql* is set to zero for atoms not in the specified compute group, as well as for atoms that have less than -*nnn* neighbors within the distance cutoff. +*nnn* neighbors within the distance cutoff, unless *nnn* is NULL. The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms @@ -117,6 +133,12 @@ This compute calculates a per-atom array with *nlvalues* columns, giving the *Ql* values for each atom, which are real numbers on the range 0 <= *Ql* <= 1. +If the keyword *wl* is set to yes, then the *Wl* values for each +atom will be added to the output array, which are real numbers. + +If the keyword *wl/hat* is set to yes, then the *Wl\_hat* +values for each atom will be added to the output array, which are real numbers. + If the keyword *components* is set, then the real and imaginary parts of each component of (normalized) *Ybar\_lm* will be added to the output array in the following order: Re(*Ybar\_-m*) Im(*Ybar\_-m*) @@ -141,7 +163,8 @@ Default """"""" The option defaults are *cutoff* = pair style cutoff, *nnn* = 12, -*degrees* = 5 4 6 8 10 12 i.e. *Q*\ 4, *Q*\ 6, *Q*\ 8, *Q*\ 10, and *Q*\ 12. +*degrees* = 5 4 6 8 10 12 i.e. *Q*\ 4, *Q*\ 6, *Q*\ 8, *Q*\ 10, and *Q*\ 12, +*wl* = no, *wl/hat* = no, and *components* off ---------- diff --git a/doc/rst/compute_pair_local.rst b/doc/rst/compute_pair_local.rst index 3eab51d2a4..4e61852f2c 100644 --- a/doc/rst/compute_pair_local.rst +++ b/doc/rst/compute_pair_local.rst @@ -76,6 +76,23 @@ which calculate the tangential force between two particles and return its components and magnitude acting on atom I for N = 1,2,3,4. See individual pair styles for details. +When using *pN* with pair style *hybrid*\ , the output will be the Nth +quantity from the sub-style that computes the pairwise interaction +(based on atom types). If that sub-style does not define a *pN*\ , +the output will be 0.0. The maximum allowed N is the maximum number +of quantities provided by any sub-style. + +When using *pN* with pair style *hybrid/overlay* the quantities +from all sub-styles that provide them are concatenated together +into one long list. For example, if there are 3 sub-styles and +2 of them have additional output (with 3 and 4 quantities, +respectively), then 7 values (\ *p1* up to *p7*\ ) are defined. +The values *p1* to *p3* refer to quantities defined by the first +of the two sub-styles. Values *p4* to *p7* refer to quantities +from the second of the two sub-styles. If the referenced *pN* +is not computed for the specific pairwise interaction (based on +atom types), then the output will be 0.0. + The value *dist* will be in distance :doc:`units `. The value *eng* will be in energy :doc:`units `. The values *force*\ , *fx*\ , *fy*\ , and *fz* will be in force :doc:`units `. The values *pN* @@ -140,7 +157,7 @@ options. The output for *dist* will be in distance :doc:`units `. The output for *eng* will be in energy :doc:`units `. The output for *force*\ , *fx*\ , *fy*\ , and *fz* will be in force :doc:`units `. -The outpur for *pN* will be in whatever units the pair style defines. +The output for *pN* will be in whatever units the pair style defines. Restrictions """""""""""" diff --git a/doc/rst/compute_smd_internal_energy.rst b/doc/rst/compute_smd_internal_energy.rst deleted file mode 100644 index b04494a415..0000000000 --- a/doc/rst/compute_smd_internal_energy.rst +++ /dev/null @@ -1,60 +0,0 @@ -.. index:: compute smd/internal/energy - -compute smd/internal/energy command -=================================== - -Syntax -"""""" - - -.. parsed-literal:: - - compute ID group-ID smd/internal/energy - -* ID, group-ID are documented in :doc:`compute ` command -* smd/smd/internal/energy = style name of this compute command - -Examples -"""""""" - - -.. parsed-literal:: - - compute 1 all smd/internal/energy - -Description -""""""""""" - -Define a computation which outputs the per-particle enthalpy, i.e., -the sum of potential energy and heat. - -See `this PDF guide `_ to use Smooth -Mach Dynamics in LAMMPS. - -**Output Info:** - -This compute calculates a per-particle vector, which can be accessed -by any command that uses per-particle values from a compute as input. -See the :doc:`Howto output ` doc page for an overview of -LAMMPS output options. - -The per-particle vector values will be given in :doc:`units ` of energy. - -Restrictions -"""""""""""" - - -This compute is part of the USER-SMD package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. This compute can -only be used for particles which interact via the updated Lagrangian -or total Lagrangian SPH pair styles. - -**Related Commands:** - -Default -""""""" - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/compute_smd_rho.rst b/doc/rst/compute_smd_rho.rst deleted file mode 100644 index f3c2e1cc47..0000000000 --- a/doc/rst/compute_smd_rho.rst +++ /dev/null @@ -1,62 +0,0 @@ -.. index:: compute smd/rho - -compute smd/rho command -======================= - -Syntax -"""""" - - -.. parsed-literal:: - - compute ID group-ID smd/rho - -* ID, group-ID are documented in :doc:`compute ` command -* smd/rho = style name of this compute command - -Examples -"""""""" - - -.. parsed-literal:: - - compute 1 all smd/rho - -Description -""""""""""" - -Define a computation that calculates the per-particle mass density. -The mass density is the mass of a particle which is constant during -the course of a simulation, divided by its volume, which can change -due to mechanical deformation. - -See `this PDF guide `_ to use Smooth -Mach Dynamics in LAMMPS. - -**Output info:** - -This compute calculates a per-particle vector, which can be accessed -by any command that uses per-particle values from a compute as input. -See the :doc:`Howto output ` doc page for an overview of -LAMMPS output options. - -The per-particle values will be in :doc:`units ` of mass over volume. - -Restrictions -"""""""""""" - - -This compute is part of the USER-SMD package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. - -Related commands -"""""""""""""""" - -:doc:`compute smd/vol ` - -**Default:** none - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/compute_sna_atom.rst b/doc/rst/compute_sna_atom.rst index 1b0abbe8a2..882fdbb0a0 100644 --- a/doc/rst/compute_sna_atom.rst +++ b/doc/rst/compute_sna_atom.rst @@ -221,7 +221,7 @@ described by the following piece of python code: .. note:: the *diagonal* keyword allowing other possible choices - for the number of bispectrum components was removed in 2019, + for the number of bispectrum components was removed in 2019, since all potentials use the value of 3, corresponding to the above set of bispectrum components. diff --git a/doc/rst/compute_spin.rst b/doc/rst/compute_spin.rst index 14f4b7ffa7..4dd3103d78 100644 --- a/doc/rst/compute_spin.rst +++ b/doc/rst/compute_spin.rst @@ -47,14 +47,14 @@ thermo\_style commands, for example: .. parsed-literal:: - compute out_mag all spin + compute out_mag all spin - variable mag_z equal c_out_mag[3] - variable mag_norm equal c_out_mag[4] - variable temp_mag equal c_out_mag[6] + variable mag_z equal c_out_mag[3] + variable mag_norm equal c_out_mag[4] + variable temp_mag equal c_out_mag[6] - thermo 10 - thermo_style custom step v_mag_z v_mag_norm v_temp_mag + thermo 10 + thermo_style custom step v_mag_z v_mag_norm v_temp_mag This series of commands evaluates the total magnetization along z, the norm of the total magnetization, and the magnetic temperature. Three variables are diff --git a/doc/rst/compute_temp_body.rst b/doc/rst/compute_temp_body.rst deleted file mode 100644 index e17227fe3e..0000000000 --- a/doc/rst/compute_temp_body.rst +++ /dev/null @@ -1,149 +0,0 @@ -.. index:: compute temp/body - -compute temp/body command -========================= - -Syntax -"""""" - - -.. parsed-literal:: - - compute ID group-ID temp/body keyword value ... - -* ID, group-ID are documented in :doc:`compute ` command -* temp/body = style name of this compute command -* zero or more keyword/value pairs may be appended -* keyword = *bias* or *dof* - - .. parsed-literal:: - - *bias* value = bias-ID - bias-ID = ID of a temperature compute that removes a velocity bias - *dof* value = *all* or *rotate* - all = compute temperature of translational and rotational degrees of freedom - rotate = compute temperature of just rotational degrees of freedom - - - -Examples -"""""""" - - -.. parsed-literal:: - - compute 1 all temp/body - compute myTemp mobile temp/body bias tempCOM - compute myTemp mobile temp/body dof rotate - -Description -""""""""""" - -Define a computation that calculates the temperature of a group of -body particles, including a contribution from both their -translational and rotational kinetic energy. This differs from the -usual :doc:`compute temp ` command, which assumes point -particles with only translational kinetic energy. - -Only body particles can be included in the group. For 3d particles, -each has 6 degrees of freedom (3 translational, 3 rotational). For 2d -body particles, each has 3 degrees of freedom (2 translational, 1 -rotational). - -.. note:: - - This choice for degrees of freedom (dof) assumes that all body - particles in your model will freely rotate, sampling all their - rotational dof. It is possible to use a combination of interaction - potentials and fixes that induce no torque or otherwise constrain some - of all of your particles so that this is not the case. Then there are - less dof and you should use the :doc:`compute\_modify extra ` command to adjust the dof accordingly. - -The translational kinetic energy is computed the same as is described -by the :doc:`compute temp ` command. The rotational -kinetic energy is computed as 1/2 I w\^2, where I is the inertia tensor -for the aspherical particle and w is its angular velocity, which is -computed from its angular momentum. - -A kinetic energy tensor, stored as a 6-element vector, is also -calculated by this compute. The formula for the components of the -tensor is the same as the above formula, except that v\^2 and w\^2 are -replaced by vx\*vy and wx\*wy for the xy component, and the appropriate -elements of the inertia tensor are used. The 6 components of the -vector are ordered xx, yy, zz, xy, xz, yz. - -The number of atoms contributing to the temperature is assumed to be -constant for the duration of the run; use the *dynamic* option of the -:doc:`compute\_modify ` command if this is not the case. - -This compute subtracts out translational degrees-of-freedom due to -fixes that constrain molecular motion, such as :doc:`fix shake ` and :doc:`fix rigid `. This means the -temperature of groups of atoms that include these constraints will be -computed correctly. If needed, the subtracted degrees-of-freedom can -be altered using the *extra* option of the -:doc:`compute\_modify ` command. - -See the :doc:`Howto thermostat ` doc page for a -discussion of different ways to compute temperature and perform -thermostatting. - - ----------- - - -The keyword/value option pairs are used in the following ways. - -For the *bias* keyword, *bias-ID* refers to the ID of a temperature -compute that removes a "bias" velocity from each atom. This allows -compute temp/sphere to compute its thermal temperature after the -translational kinetic energy components have been altered in a -prescribed way, e.g. to remove a flow velocity profile. Thermostats -that use this compute will work with this bias term. See the doc -pages for individual computes that calculate a temperature and the doc -pages for fixes that perform thermostatting for more details. - -For the *dof* keyword, a setting of *all* calculates a temperature -that includes both translational and rotational degrees of freedom. A -setting of *rotate* calculates a temperature that includes only -rotational degrees of freedom. - - ----------- - - -**Output info:** - -This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output -options. - -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". - -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. - -Restrictions -"""""""""""" - - -This compute is part of the BODY package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. - -This compute requires that atoms store angular momentum and a -quaternion as defined by the :doc:`atom\_style body ` -command. - -Related commands -"""""""""""""""" - -:doc:`compute temp ` - -**Default:** none - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/compute_temp_chunk.rst b/doc/rst/compute_temp_chunk.rst deleted file mode 100644 index cc9e70a0c5..0000000000 --- a/doc/rst/compute_temp_chunk.rst +++ /dev/null @@ -1,260 +0,0 @@ -.. index:: compute temp/chunk - -compute temp/chunk command -========================== - -Syntax -"""""" - - -.. parsed-literal:: - - compute ID group-ID temp/chunk chunkID value1 value2 ... keyword value ... - -* ID, group-ID are documented in :doc:`compute ` command -* temp/chunk = style name of this compute command -* chunkID = ID of :doc:`compute chunk/atom ` command -* zero or more values can be listed as value1,value2,etc -* value = *temp* or *kecom* or *internal* - - .. parsed-literal:: - - temp = temperature of each chunk - kecom = kinetic energy of each chunk based on velocity of center of mass - internal = internal kinetic energy of each chunk - -* zero or more keyword/value pairs may be appended -* keyword = *com* or *bias* or *adof* or *cdof* - - .. parsed-literal:: - - *com* value = *yes* or *no* - yes = subtract center-of-mass velocity from each chunk before calculating temperature - no = do not subtract center-of-mass velocity - *bias* value = bias-ID - bias-ID = ID of a temperature compute that removes a velocity bias - *adof* value = dof_per_atom - dof_per_atom = define this many degrees-of-freedom per atom - *cdof* value = dof_per_chunk - dof_per_chunk = define this many degrees-of-freedom per chunk - - - -Examples -"""""""" - - -.. parsed-literal:: - - compute 1 fluid temp/chunk molchunk - compute 1 fluid temp/chunk molchunk temp internal - compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0 - -Description -""""""""""" - -Define a computation that calculates the temperature of a group of -atoms that are also in chunks, after optionally subtracting out the -center-of-mass velocity of each chunk. By specifying optional values, -it can also calculate the per-chunk temperature or energies of the -multiple chunks of atoms. - -In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom ` command, which assigns each atom -to a single chunk (or no chunk). The ID for this command is specified -as chunkID. For example, a single chunk could be the atoms in a -molecule or atoms in a spatial bin. See the :doc:`compute chunk/atom ` and :doc:`Howto chunk ` -doc pages for details of how chunks can be defined and examples of how -they can be used to measure properties of a system. - -The temperature is calculated by the formula KE = DOF/2 k T, where KE = -total kinetic energy of all atoms assigned to chunks (sum of 1/2 m -v\^2), DOF = the total number of degrees of freedom for those atoms, k -= Boltzmann constant, and T = temperature. - -The DOF is calculated as N\*adof + Nchunk\*cdof, where N = number of -atoms contributing to the KE, adof = degrees of freedom per atom, and -cdof = degrees of freedom per chunk. By default adof = 2 or 3 = -dimensionality of system, as set via the :doc:`dimension ` -command, and cdof = 0.0. This gives the usual formula for -temperature. - -A kinetic energy tensor, stored as a 6-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that v\^2 is replaced by vx\*vy for the xy -component, etc. The 6 components of the vector are ordered xx, yy, -zz, xy, xz, yz. - -Note that the number of atoms contributing to the temperature is -calculated each time the temperature is evaluated since it is assumed -the atoms may be dynamically assigned to chunks. Thus there is no -need to use the *dynamic* option of the -:doc:`compute\_modify ` command for this compute style. - -If any optional values are specified, then per-chunk quantities are -also calculated and stored in a global array, as described below. - -The *temp* value calculates the temperature for each chunk by the -formula KE = DOF/2 k T, where KE = total kinetic energy of the chunk -of atoms (sum of 1/2 m v\^2), DOF = the total number of degrees of -freedom for all atoms in the chunk, k = Boltzmann constant, and T = -temperature. - -The DOF in this case is calculated as N\*adof + cdof, where N = number -of atoms in the chunk, adof = degrees of freedom per atom, and cdof = -degrees of freedom per chunk. By default adof = 2 or 3 = -dimensionality of system, as set via the :doc:`dimension ` -command, and cdof = 0.0. This gives the usual formula for -temperature. - -The *kecom* value calculates the kinetic energy of each chunk as if -all its atoms were moving with the velocity of the center-of-mass of -the chunk. - -The *internal* value calculates the internal kinetic energy of each -chunk. The interal KE is summed over the atoms in the chunk using an -internal "thermal" velocity for each atom, which is its velocity minus -the center-of-mass velocity of the chunk. - - ----------- - - -Note that currently the global and per-chunk temperatures calculated -by this compute only include translational degrees of freedom for each -atom. No rotational degrees of freedom are included for finite-size -particles. Also no degrees of freedom are subtracted for any velocity -bias or constraints that are applied, such as :doc:`compute temp/partial `, or :doc:`fix shake ` -or :doc:`fix rigid `. This is because those degrees of -freedom (e.g. a constrained bond) could apply to sets of atoms that -are both included and excluded from a specific chunk, and hence the -concept is somewhat ill-defined. In some cases, you can use the -*adof* and *cdof* keywords to adjust the calculated degrees of freedom -appropriately, as explained below. - -Note that the per-chunk temperature calculated by this compute and the -:doc:`fix ave/chunk temp ` command can be different. -This compute calculates the temperature for each chunk for a single -snapshot. Fix ave/chunk can do that but can also time average those -values over many snapshots, or it can compute a temperature as if the -atoms in the chunk on different timesteps were collected together as -one set of atoms to calculate their temperature. This compute allows -the center-of-mass velocity of each chunk to be subtracted before -calculating the temperature; fix ave/chunk does not. - -.. note:: - - Only atoms in the specified group contribute to the calculations - performed by this compute. The :doc:`compute chunk/atom ` command defines its own group; - atoms will have a chunk ID = 0 if they are not in that group, - signifying they are not assigned to a chunk, and will thus also not - contribute to this calculation. You can specify the "all" group for - this command if you simply want to include atoms with non-zero chunk - IDs. - -The simplest way to output the per-chunk results of the compute -temp/chunk calculation to a file is to use the :doc:`fix ave/time ` command, for example: - - -.. parsed-literal:: - - compute cc1 all chunk/atom molecule - compute myChunk all temp/chunk cc1 temp - fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector - - ----------- - - -The keyword/value option pairs are used in the following ways. - -The *com* keyword can be used with a value of *yes* to subtract the -velocity of the center-of-mass for each chunk from the velocity of the -atoms in that chunk, before calculating either the global or per-chunk -temperature. This can be useful if the atoms are streaming or -otherwise moving collectively, and you wish to calculate only the -thermal temperature. - -For the *bias* keyword, *bias-ID* refers to the ID of a temperature -compute that removes a "bias" velocity from each atom. This also -allows calculation of the global or per-chunk temperature using only -the thermal temperature of atoms in each chunk after the translational -kinetic energy components have been altered in a prescribed way, -e.g. to remove a velocity profile. It also applies to the calculation -of the other per-chunk values, such as *kecom* or *internal*\ , which -involve the center-of-mass velocity of each chunk, which is calculated -after the velocity bias is removed from each atom. Note that the -temperature compute will apply its bias globally to the entire system, -not on a per-chunk basis. - -The *adof* and *cdof* keywords define the values used in the degree of -freedom (DOF) formulas used for the global or per-chunk temperature, -as described above. They can be used to calculate a more appropriate -temperature for some kinds of chunks. Here are 3 examples: - -If spatially binned chunks contain some number of water molecules and -:doc:`fix shake ` is used to make each molecule rigid, then -you could calculate a temperature with 6 degrees of freedom (DOF) (3 -translational, 3 rotational) per molecule by setting *adof* to 2.0. - -If :doc:`compute temp/partial ` is used with the -*bias* keyword to only allow the x component of velocity to contribute -to the temperature, then *adof* = 1.0 would be appropriate. - -If each chunk consists of a large molecule, with some number of its -bonds constrained by :doc:`fix shake ` or the entire molecule -by :doc:`fix rigid/small `, *adof* = 0.0 and *cdof* could be -set to the remaining degrees of freedom for the entire molecule -(entire chunk in this case), e.g. 6 for 3d, or 3 for 2d, for a rigid -molecule. - - ----------- - - -**Output info:** - -This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output -options. - -This compute also optionally calculates a global array, if one or more -of the optional values are specified. The number of rows in the array -= the number of chunks *Nchunk* as calculated by the specified -:doc:`compute chunk/atom ` command. The number of -columns is the number of specified values (1 or more). These values -can be accessed by any command that uses global array values from a -compute as input. Again, see the :doc:`Howto output ` doc -page for an overview of LAMMPS output options. - -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". The array values are "intensive". - -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. The array values -will be in temperature :doc:`units ` for the *temp* value, and in -energy :doc:`units ` for the *kecom* and *internal* values. - -Restrictions -"""""""""""" - - -The *com* and *bias* keywords cannot be used together. - -Related commands -"""""""""""""""" - -:doc:`compute temp `, :doc:`fix ave/chunk temp ` - -Default -""""""" - -The option defaults are com no, no bias, adof = dimensionality of the -system (2 or 3), and cdof = 0.0. - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/create_bonds.rst b/doc/rst/create_bonds.rst index c98b107224..185c1ebfd7 100644 --- a/doc/rst/create_bonds.rst +++ b/doc/rst/create_bonds.rst @@ -26,11 +26,14 @@ Syntax btype = bond type of new bond batom1,batom2 = atom IDs for two atoms in bond *single/angle* args = atype aatom1 aatom2 aatom3 - atype = bond type of new angle + atype = angle type of new angle aatom1,aatom2,aatom3 = atom IDs for three atoms in angle *single/dihedral* args = dtype datom1 datom2 datom3 datom4 - dtype = bond type of new dihedral + dtype = dihedral type of new dihedral datom1,datom2,datom3,datom4 = atom IDs for four atoms in dihedral + *single/improper* args = itype iatom1 iatom2 iatom3 iatom4 + itype = improper type of new improper + iatom1,iatom2,iatom3,iatom4 = atom IDs for four atoms in improper * zero or more keyword/value pairs may be appended * keyword = *special* @@ -51,53 +54,56 @@ Examples create_bonds many surf solvent 3 2.0 2.4 create_bonds single/bond 1 1 2 create_bonds single/angle 5 52 98 107 special no + create_bonds single/dihedral 2 4 19 27 101 + create_bonds single/improper 3 23 26 31 57 Description """"""""""" Create bonds between pairs of atoms that meet a specified distance -criteria. Or create a single bond, angle, or dihedral between 2, 3, +criteria. Or create a single bond, angle, dihedral or improper between 2, 3, or 4 specified atoms. -The new bond (angle, dihedral) interactions will then be computed -during a simulation by the bond (angle, dihedral) potential defined by +The new bond (angle, dihedral, improper) interactions will then be computed +during a simulation by the bond (angle, dihedral, improper) potential defined by the :doc:`bond\_style `, :doc:`bond\_coeff `, :doc:`angle\_style `, :doc:`angle\_coeff `, :doc:`dihedral\_style `, -:doc:`dihedral\_coeff ` commands. +:doc:`dihedral\_coeff `, :doc:`improper\_style `, +:doc:`improper\_coeff ` commands. The *many* style is useful for adding bonds to a system, e.g. between nearest neighbors in a lattice of atoms, without having to enumerate all the bonds in the data file read by the :doc:`read\_data ` command. -The *single* styles are useful for adding bonds, angles, dihedrals +The *single* styles are useful for adding bonds, angles, dihedrals, impropers to a system incrementally, then continuing a simulation. -Note that this command does not auto-create any angle or dihedral +Note that this command does not auto-create any angle, dihedral or improper interactions when a bond is added. Nor does it auto-create any bonds -when an angle or dihedral is added. Or auto-create any angles when a -dihedral is added. Thus the flexibility of this command is limited. +when an angle, dihedral or improper is added. Or auto-create any angles when a +dihedral or improper is added. Thus the flexibility of this command is limited. It can be used several times to create different types of bond at different distances. But it cannot typically auto-create all the -bonds or angles or dihedral that would normally be defined in a data -file for a complex system of molecules. +bonds or angles or dihedrals or impropers that would normally be defined in a +data file for a complex system of molecules. .. note:: - If the system has no bonds (angles, dihedrals) to begin with, or - if more bonds per atom are being added than currently exist, then you + If the system has no bonds (angles, dihedrals, impropers) to begin with, + or if more bonds per atom are being added than currently exist, then you must insure that the number of bond types and the maximum number of bonds per atom are set to large enough values. And similarly for - angles and dihedrals. Otherwise an error may occur when too many - bonds (angles, dihedrals) are added to an atom. If the + angles, dihedrals and impropers. Otherwise an error may occur when too many + bonds (angles, dihedrals, impropers) are added to an atom. If the :doc:`read\_data ` command is used to define the system, these parameters can be set via the "bond types" and "extra bond per atom" fields in the header section of the data file. If the :doc:`create\_box ` command is used to define the system, these 2 parameters can be set via its optional "bond/types" and - "extra/bond/per/atom" arguments. And similarly for angles and - dihedrals. See the doc pages for these 2 commands for details. + "extra/bond/per/atom" arguments. And similarly for angles, dihedrals and + impropers. See the doc pages for these 2 commands for details. ---------- @@ -156,20 +162,27 @@ ordered linearly within the angle; the central atom is *aatom2*\ . *Atype* must be a value between 1 and the number of angle types defined. -The *single/dihedral* style creates a single dihedral of type *btype* -between two atoms with IDs *batom1* and *batom2*\ . The ordering of the -atoms is the same as in the *Dihedrals* section of a data file read by -the :doc:`read\_data ` command. I.e. the 4 atoms are ordered -linearly within the dihedral. *Dtype* must be a value between 1 and +The *single/dihedral* style creates a single dihedral of type *dtype* +between four atoms with IDs *datom1*\ , *datom2*\ , *datom3*\ , and *datom4*\ . The +ordering of the atoms is the same as in the *Dihedrals* section of a data file +read by the :doc:`read\_data ` command. I.e. the 4 atoms are ordered +linearly within the dihedral. *dtype* must be a value between 1 and the number of dihedral types defined. +The *single/improper* style creates a single improper of type *itype* +between four atoms with IDs *iatom1*\ , *iatom2*\ , *iatom3*\ , and *iatom4*\ . The +ordering of the atoms is the same as in the *Impropers* section of a data file +read by the :doc:`read\_data ` command. I.e. the 4 atoms are ordered +linearly within the improper. *itype* must be a value between 1 and +the number of improper types defined. + ---------- The keyword *special* controls whether an internal list of special -bonds is created after one or more bonds, or a single angle or -dihedral is added to the system. +bonds is created after one or more bonds, or a single angle, dihedral or +improper is added to the system. The default value is *yes*\ . A value of *no* cannot be used with the *many* style. @@ -182,19 +195,19 @@ see the :doc:`special\_bonds ` command for details. Thus if you are adding a few bonds or a large list of angles all at the same time, by using this command repeatedly, it is more efficient to only trigger the internal list to be created once, after the last -bond (or angle, or dihedral) is added: +bond (or angle, or dihedral, or improper) is added: .. parsed-literal:: create_bonds single/bond 5 52 98 special no - create_bonds single/bond 5 73 74 special no + create_bonds single/bond 5 73 74 special no ... create_bonds single/bond 5 17 386 special no create_bonds single/bond 4 112 183 special yes Note that you MUST insure the internal list is re-built after the last -bond (angle, dihedral) is added, before performing a simulation. +bond (angle, dihedral, improper) is added, before performing a simulation. Otherwise pairwise interactions will not be properly excluded or weighted. LAMMPS does NOT check that you have done this correctly. diff --git a/doc/rst/dihedral_class2.rst b/doc/rst/dihedral_class2.rst deleted file mode 100644 index f8f6a01bc4..0000000000 --- a/doc/rst/dihedral_class2.rst +++ /dev/null @@ -1,202 +0,0 @@ -.. index:: dihedral\_style class2 - -dihedral\_style class2 command -============================== - -dihedral\_style class2/omp command -================================== - -dihedral\_style class2/kk command -================================= - -Syntax -"""""" - - -.. parsed-literal:: - - dihedral_style class2 - -Examples -"""""""" - - -.. parsed-literal:: - - dihedral_style class2 - dihedral_coeff 1 100 75 100 70 80 60 - dihedral_coeff \* mbt 3.5945 0.1704 -0.5490 1.5228 - dihedral_coeff \* ebt 0.3417 0.3264 -0.9036 0.1368 0.0 -0.8080 1.0119 1.1010 - dihedral_coeff 2 at 0.0 -0.1850 -0.7963 -2.0220 0.0 -0.3991 110.2453 105.1270 - dihedral_coeff \* aat -13.5271 110.2453 105.1270 - dihedral_coeff \* bb13 0.0 1.0119 1.1010 - -Description -""""""""""" - -The *class2* dihedral style uses the potential - -.. image:: Eqs/dihedral_class2.jpg - :align: center - -where Ed is the dihedral term, Embt is a middle-bond-torsion term, -Eebt is an end-bond-torsion term, Eat is an angle-torsion term, Eaat -is an angle-angle-torsion term, and Ebb13 is a bond-bond-13 term. - -Theta1 and theta2 are equilibrium angles and r1 r2 r3 are equilibrium -bond lengths. - -See :ref:`(Sun) ` for a description of the COMPASS class2 force field. - -Coefficients for the Ed, Embt, Eebt, Eat, Eaat, and Ebb13 formulas -must be defined for each dihedral type via the -:doc:`dihedral\_coeff ` command as in the example above, -or in the data file or restart files read by the -:doc:`read\_data ` or :doc:`read\_restart ` -commands. - -These are the 6 coefficients for the Ed formula: - -* K1 (energy) -* phi1 (degrees) -* K2 (energy) -* phi2 (degrees) -* K3 (energy) -* phi3 (degrees) - -For the Embt formula, each line in a -:doc:`dihedral\_coeff ` command in the input script lists -5 coefficients, the first of which is "mbt" to indicate they are -MiddleBondTorsion coefficients. In a data file, these coefficients -should be listed under a "MiddleBondTorsion Coeffs" heading and you -must leave out the "mbt", i.e. only list 4 coefficients after the -dihedral type. - -* mbt -* A1 (energy/distance) -* A2 (energy/distance) -* A3 (energy/distance) -* r2 (distance) - -For the Eebt formula, each line in a -:doc:`dihedral\_coeff ` command in the input script lists -9 coefficients, the first of which is "ebt" to indicate they are -EndBondTorsion coefficients. In a data file, these coefficients -should be listed under a "EndBondTorsion Coeffs" heading and you must -leave out the "ebt", i.e. only list 8 coefficients after the dihedral -type. - -* ebt -* B1 (energy/distance) -* B2 (energy/distance) -* B3 (energy/distance) -* C1 (energy/distance) -* C2 (energy/distance) -* C3 (energy/distance) -* r1 (distance) -* r3 (distance) - -For the Eat formula, each line in a -:doc:`dihedral\_coeff ` command in the input script lists -9 coefficients, the first of which is "at" to indicate they are -AngleTorsion coefficients. In a data file, these coefficients should -be listed under a "AngleTorsion Coeffs" heading and you must leave out -the "at", i.e. only list 8 coefficients after the dihedral type. - -* at -* D1 (energy/radian) -* D2 (energy/radian) -* D3 (energy/radian) -* E1 (energy/radian) -* E2 (energy/radian) -* E3 (energy/radian) -* theta1 (degrees) -* theta2 (degrees) - -Theta1 and theta2 are specified in degrees, but LAMMPS converts them -to radians internally; hence the units of D and E are in -energy/radian. - -For the Eaat formula, each line in a -:doc:`dihedral\_coeff ` command in the input script lists -4 coefficients, the first of which is "aat" to indicate they are -AngleAngleTorsion coefficients. In a data file, these coefficients -should be listed under a "AngleAngleTorsion Coeffs" heading and you -must leave out the "aat", i.e. only list 3 coefficients after the -dihedral type. - -* aat -* M (energy/radian\^2) -* theta1 (degrees) -* theta2 (degrees) - -Theta1 and theta2 are specified in degrees, but LAMMPS converts them -to radians internally; hence the units of M are in energy/radian\^2. - -For the Ebb13 formula, each line in a -:doc:`dihedral\_coeff ` command in the input script lists -4 coefficients, the first of which is "bb13" to indicate they are -BondBond13 coefficients. In a data file, these coefficients should be -listed under a "BondBond13 Coeffs" heading and you must leave out the -"bb13", i.e. only list 3 coefficients after the dihedral type. - -* bb13 -* N (energy/distance\^2) -* r1 (distance) -* r3 (distance) - - ----------- - - -Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are -functionally the same as the corresponding style without the suffix. -They have been optimized to run faster, depending on your available -hardware, as discussed on the :doc:`Speed packages ` doc -page. The accelerated styles take the same arguments and should -produce the same results, except for round-off and precision issues. - -These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, -USER-OMP and OPT packages, respectively. They are only enabled if -LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. - -You can specify the accelerated styles explicitly in your input script -by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the -:doc:`suffix ` command in your input script. - -See the :doc:`Speed packages ` doc page for more -instructions on how to use the accelerated styles effectively. - - ----------- - - -Restrictions -"""""""""""" - - -This dihedral style can only be used if LAMMPS was built with the -CLASS2 package. See the :doc:`Build package ` doc -page for more info. - -Related commands -"""""""""""""""" - -:doc:`dihedral\_coeff ` - -**Default:** none - - ----------- - - -.. _dihedral-Sun: - - - -**(Sun)** Sun, J Phys Chem B 102, 7338-7364 (1998). - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/dihedral_harmonic.rst b/doc/rst/dihedral_harmonic.rst index cd25fe2df1..bdcfbf38ae 100644 --- a/doc/rst/dihedral_harmonic.rst +++ b/doc/rst/dihedral_harmonic.rst @@ -6,6 +6,9 @@ dihedral\_style harmonic command dihedral\_style harmonic/intel command ====================================== +dihedral\_style harmonic/kk command +=================================== + dihedral\_style harmonic/omp command ==================================== diff --git a/doc/rst/dihedral_spherical.rst b/doc/rst/dihedral_spherical.rst deleted file mode 100644 index 4c59e7297f..0000000000 --- a/doc/rst/dihedral_spherical.rst +++ /dev/null @@ -1,104 +0,0 @@ -.. index:: dihedral\_style spherical - -dihedral\_style spherical command -================================= - -Syntax -"""""" - - -.. parsed-literal:: - - dihedral_style spherical - -Examples -"""""""" - - -.. parsed-literal:: - - dihedral_coeff 1 1 286.1 1 124 1 1 90.0 0 1 90.0 0 - dihedral_coeff 1 3 69.3 1 93.9 1 1 90 0 1 90 0 & - 49.1 0 0.00 0 1 74.4 1 0 0.00 0 & - 25.2 0 0.00 0 0 0.00 0 1 48.1 1 - -Description -""""""""""" - -The *spherical* dihedral style uses the potential: - -.. image:: JPG/dihedral_spherical_angles.jpg - :align: center - -.. image:: Eqs/dihedral_spherical.jpg - :align: center - -For this dihedral style, the energy can be any function that combines the -4-body dihedral-angle (phi) and the two 3-body bond-angles (theta1, theta2). -For this reason, there is usually no need to define 3-body "angle" forces -separately for the atoms participating in these interactions. -It is probably more efficient to incorporate 3-body angle forces into -the dihedral interaction even if it requires adding additional terms to -the expansion (as was done in the second example). A careful choice of -parameters can prevent singularities that occur with traditional -force-fields whenever theta1 or theta2 approach 0 or 180 degrees. - -The last example above corresponds to an interaction with a single energy -minima located near phi=93.9, theta1=74.4, theta2=48.1 degrees, and it remains -numerically stable at all angles (phi, theta1, theta2). In this example, -the coefficients 49.1, and 25.2 can be physically interpreted as the -harmonic spring constants for theta1 and theta2 around their minima. -The coefficient 69.3 is the harmonic spring constant for phi after -division by sin(74.4)\*sin(48.1) (the minima positions for theta1 and theta2). - -The following coefficients must be defined for each dihedral type via the -:doc:`dihedral\_coeff ` command as in the example above, or in -the Dihedral Coeffs section of a data file read by the -:doc:`read\_data ` command: - -* n (integer >= 1) -* C1 (energy) -* K1 (typically an integer) -* a1 (degrees) -* u1 (typically 0.0 or 1.0) -* L1 (typically an integer) -* b1 (degrees, typically 0.0 or 90.0) -* v1 (typically 0.0 or 1.0) -* M1 (typically an integer) -* c1 (degrees, typically 0.0 or 90.0) -* w1 (typically 0.0 or 1.0) -* [...] -* Cn (energy) -* Kn (typically an integer) -* an (degrees) -* un (typically 0.0 or 1.0) -* Ln (typically an integer) -* bn (degrees, typically 0.0 or 90.0) -* vn (typically 0.0 or 1.0) -* Mn (typically an integer) -* cn (degrees, typically 0.0 or 90.0) -* wn (typically 0.0 or 1.0) - - ----------- - - -Restrictions -"""""""""""" - - -This dihedral style can only be used if LAMMPS was built with the -USER\_MISC package. See the :doc:`Build package ` doc -page for more info. - -Related commands -"""""""""""""""" - -:doc:`dihedral\_coeff ` - -**Default:** none - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/dump.rst b/doc/rst/dump.rst index 3546e7ce86..e07100bb19 100644 --- a/doc/rst/dump.rst +++ b/doc/rst/dump.rst @@ -34,7 +34,8 @@ Syntax * ID = user-assigned name for the dump * group-ID = ID of the group of atoms to be dumped -* style = *atom* or *atom/gz* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/mpiio* or *custom* or *custom/gz* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/mpiio* +* style = *atom* or *atom/gz* or *atom/mpiio* or *cfg* or *cfg/gz* or + *cfg/mpiio* or *custom* or *custom/gz* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/mpiio* * N = dump every this many timesteps * file = name of file to write dump info to * args = list of arguments for a particular style diff --git a/doc/rst/dump_modify.rst b/doc/rst/dump_modify.rst index 93833f9aaf..1aa09c6092 100644 --- a/doc/rst/dump_modify.rst +++ b/doc/rst/dump_modify.rst @@ -14,7 +14,7 @@ Syntax * dump-ID = ID of dump to modify * one or more keyword/value pairs may be appended * these keywords apply to various dump styles -* keyword = *append* or *at* or *buffer* or *delay* or *element* or *every* or *fileper* or *first* or *flush* or *format* or *image* or *label* or *maxfiles* or *nfile* or *pad* or *precision* or *region* or *scale* or *sort* or *thresh* or *unwrap* +* keyword = *append* or *at* or *buffer* or *delay* or *element* or *every* or *fileper* or *first* or *flush* or *format* or *image* or *label* or *maxfiles* or *nfile* or *pad* or *pbc* or *precision* or *region* or *refresh* or *scale* or *sfactor* or *sort* or *tfactor* or *thermo* or *thresh* or *time* or *units* or *unwrap* .. parsed-literal:: @@ -32,10 +32,10 @@ Syntax *fileper* arg = Np Np = write one file for every this many processors *first* arg = *yes* or *no* + *flush* arg = *yes* or *no* *format* args = *line* string, *int* string, *float* string, M string, or *none* string = C-style format string M = integer from 1 to N, where N = # of per-atom quantities being output - *flush* arg = *yes* or *no* *image* arg = *yes* or *no* *label* arg = string string = character string (e.g. BONDS) to use in header of dump local file @@ -50,18 +50,20 @@ Syntax *refresh* arg = c_ID = compute ID that supports a refresh operation *scale* arg = *yes* or *no* *sfactor* arg = coordinate scaling factor (> 0.0) - *thermo* arg = *yes* or *no* - *tfactor* arg = time scaling factor (> 0.0) *sort* arg = *off* or *id* or N or -N off = no sorting of per-atom lines within a snapshot id = sort per-atom lines by atom ID N = sort per-atom lines in ascending order by the Nth column -N = sort per-atom lines in descending order by the Nth column + *tfactor* arg = time scaling factor (> 0.0) + *thermo* arg = *yes* or *no* + *time* arg = *yes* or *no* *thresh* args = attribute operator value attribute = same attributes (x,fy,etotal,sxx,etc) used by dump custom style operator = "<" or "<=" or ">" or ">=" or "==" or "!=" or "\|\^" value = numeric value to compare to, or LAST these 3 args can be replaced by the word "none" to turn off thresholding + *units* arg = *yes* or *no* *unwrap* arg = *yes* or *no* * these keywords apply only to the *image* and *movie* :doc:`styles ` @@ -716,6 +718,47 @@ threshold criterion is met. Otherwise it is not met. ---------- +The *time* keyword only applies to the dump *atom*\ , *custom*\ , and +*local* styles (and their COMPRESS package versions *atom/gz*\ , +*custom/gz* and *local/gz*\ ). If set to *yes*\ , each frame will will +contain two extra lines before the "ITEM: TIMESTEP" entry: + + +.. parsed-literal:: + + ITEM: TIME + \ + +This will output the current elapsed simulation time in current +time units equivalent to the :doc:`thermo keyword ` *time*\ . +This is to simplify post-processing of trajectories using a variable time +step, e.g. when using :doc:`fix dt/reset `. +The default setting is *no*\ . + + +---------- + + +The *units* keyword only applies to the dump *atom*\ , *custom*\ , and +*local* styles (and their COMPRESS package versions *atom/gz*\ , +*custom/gz* and *local/gz*\ ). If set to *yes*\ , each individual dump +file will contain two extra lines at the very beginning with: + + +.. parsed-literal:: + + ITEM: UNITS + \ + +This will output the current selected :doc:`units ` style +to the dump file and thus allows visualization and post-processing +tools to determine the choice of units of the data in the dump file. +The default setting is *no*\ . + + +---------- + + The *unwrap* keyword only applies to the dump *dcd* and *xtc* styles. If set to *yes*\ , coordinates will be written "unwrapped" by the image flags for each atom. Unwrapped means that if the atom has passed through @@ -1050,6 +1093,7 @@ The option defaults are * sort = off for dump styles *atom*\ , *custom*\ , *cfg*\ , and *local* * sort = id for dump styles *dcd*\ , *xtc*\ , and *xyz* * thresh = none +* units = no * unwrap = no * acolor = \* red/green/blue/yellow/aqua/cyan diff --git a/doc/rst/dump_molfile.rst b/doc/rst/dump_molfile.rst deleted file mode 100644 index 4c03def9b7..0000000000 --- a/doc/rst/dump_molfile.rst +++ /dev/null @@ -1,145 +0,0 @@ -.. index:: dump molfile - -dump molfile command -==================== - -Syntax -"""""" - - -.. parsed-literal:: - - dump ID group-ID molfile N file format path - -* ID = user-assigned name for the dump -* group-ID = ID of the group of atoms to be imaged -* molfile = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump ` doc page) -* N = dump every this many timesteps -* file = name of file to write to -* format = file format to be used -* path = file path with plugins (optional) - - -Examples -"""""""" - - -.. parsed-literal:: - - dump mf1 all molfile 10 melt1.xml hoomd - dump mf2 all molfile 10 melt2-\*.pdb pdb . - dump mf3 all molfile 50 melt3.xyz xyz .:/home/akohlmey/vmd/plugins/LINUX/molfile - -Description -""""""""""" - -Dump a snapshot of atom coordinates and selected additional quantities -to one or more files every N timesteps in one of several formats. -Only information for atoms in the specified group is dumped. This -specific dump style uses molfile plugins that are bundled with the -`VMD `_ molecular visualization and -analysis program. - -Unless the filename contains a \* character, the output will be written -to one single file with the specified format. Otherwise there will be -one file per snapshot and the \* will be replaced by the time step number -when the snapshot is written. - -.. note:: - - Because periodic boundary conditions are enforced only on - timesteps when neighbor lists are rebuilt, the coordinates of an atom - written to a dump file may be slightly outside the simulation box. - -The molfile plugin API has a few restrictions that have to be honored -by this dump style: the number of atoms must not change, the atoms -must be sorted, outside of the coordinates no change in atom properties -(like type, mass, charge) will be recorded. - - ----------- - - -The *format* keyword determines what format is used to write out the -dump. For this to work, LAMMPS must be able to find and load a -compatible molfile plugin that supports this format. Settings made via -the :doc:`dump\_modify ` command can alter per atom properties -like element names. - -The *path* keyword determines which in directories. This is a "path" -like other search paths, i.e. it can contain multiple directories -separated by a colon (or semi-colon on windows). This keyword is -optional and default to ".", the current directory. - -The *unwrap* option of the :doc:`dump\_modify ` command allows -coordinates to be written "unwrapped" by the image flags for each atom. -Unwrapped means that if the atom has passed through a periodic boundary -one or more times, the value is printed for what the coordinate would be -if it had not been wrapped back into the periodic box. Note that these -coordinates may thus be far outside the box size stored with the -snapshot. - - ----------- - - -Dumps are performed on timesteps that are a multiple of N (including -timestep 0) and on the last timestep of a minimization if the -minimization converges. Note that this means a dump will not be -performed on the initial timestep after the dump command is invoked, -if the current timestep is not a multiple of N. This behavior can be -changed via the :doc:`dump\_modify first ` command, which can -be useful if the dump command is invoked after a minimization ended on -an arbitrary timestep. N can be changed between runs by using the -:doc:`dump\_modify every ` command. The :doc:`dump\_modify every ` command also allows a variable to be used to -determine the sequence of timesteps on which dump files are written. - - ----------- - - -Restrictions -"""""""""""" - - -The *molfile* dump style is part of the USER-MOLFILE package. It is -only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. - -Molfile plugins provide a consistent programming interface to read and -write file formats commonly used in molecular simulations. The -USER-MOLFILE package only provides the interface code, not the plugins. -These can be obtained from a VMD installation which has to match the -platform that you are using to compile LAMMPS for. By adding plugins -to VMD, support for new file formats can be added to LAMMPS (or VMD -or other programs that use them) without having to re-compile the -application itself. The plugins are installed in the directory: -/plugins//molfile - -.. note:: - - while the programming interface (API) to the plugins is backward - compatible, the binary interface (ABI) has been changing over time, so - it is necessary to compile this package with the plugin header files - from VMD that match the binary plugins. These header files in the - directory: /plugins/include For convenience, the package ships - with a set of header files that are compatible with VMD 1.9 and 1.9.1 - (June 2012) - - ----------- - - -Related commands -"""""""""""""""" - -:doc:`dump `, :doc:`dump\_modify `, :doc:`undump ` - -Default -""""""" - -The default path is ".". All other properties have to be specified. - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/dynamical_matrix.rst b/doc/rst/dynamical_matrix.rst index 00d26c738f..0d4ccf7589 100644 --- a/doc/rst/dynamical_matrix.rst +++ b/doc/rst/dynamical_matrix.rst @@ -38,16 +38,33 @@ Examples Description """"""""""" -Calculate the dynamical matrix of the selected group. +Calculate the dynamical matrix by finite difference of the selected group, + +.. image:: JPG/dynamical_matrix_dynmat.jpg + :align: center + +where D is the dynamical matrix and Phi is the force constant matrix defined by + +.. image:: JPG/dynamical_matrix_force_constant.jpg + :align: center + +The output for the dynamical matrix is printed three elements at a time. The +three elements are the three beta elements for a respective i/alpha/j combination. +Each line is printed in order of j increasing first, alpha second, and i last. + +If the style eskm is selected, the dynamical matrix will be in units of inverse squared +femtoseconds. These units will then conveniently leave frequencies in THz, where +frequencies, represented as omega, can be calculated from + +:c, image(Eqs/dynamical\_matrix\_phonons.jpg) Restrictions """""""""""" -The command collects the entire dynamical matrix a single MPI rank, -so the memory requirements can be very significant for large systems. - -This command assumes a periodic system. +The command collects an array of nine times the number of atoms in a group +on every single MPI rank, so the memory requirements can be very significant +for large systems. This command is part of the USER-PHONON package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. diff --git a/doc/rst/fix.rst b/doc/rst/fix.rst index 01d3eca7c1..a9ec639b33 100644 --- a/doc/rst/fix.rst +++ b/doc/rst/fix.rst @@ -198,7 +198,7 @@ accelerated styles exist. * :doc:`box/relax ` - relax box size during energy minimization * :doc:`client/md ` - MD client for client/server simulations * :doc:`cmap ` - enables CMAP cross-terms of the CHARMM force field -* :doc:`colvars ` - interface to the collective variables “Colvars” library +* :doc:`colvars ` - interface to the collective variables "Colvars" library * :doc:`controller ` - apply control loop feedback mechanism * :doc:`deform ` - change the simulation box size/shape * :doc:`deposit ` - add new atoms above a surface @@ -231,7 +231,7 @@ accelerated styles exist. * :doc:`heat ` - add/subtract momentum-conserving heat * :doc:`hyper/global ` - global hyperdynamics * :doc:`hyper/local ` - local hyperdynamics -* :doc:`imd ` - implements the “Interactive MD” (IMD) protocol +* :doc:`imd ` - implements the "Interactive MD" (IMD) protocol * :doc:`indent ` - impose force due to an indenter * :doc:`ipi ` - enable LAMMPS to run as a client for i-PI path-integral simulations * :doc:`langevin ` - Langevin temperature control diff --git a/doc/rst/fix_ave_atom.rst b/doc/rst/fix_ave_atom.rst deleted file mode 100644 index 2886eb8f4e..0000000000 --- a/doc/rst/fix_ave_atom.rst +++ /dev/null @@ -1,194 +0,0 @@ -.. index:: fix ave/atom - -fix ave/atom command -==================== - -Syntax -"""""" - - -.. parsed-literal:: - - fix ID group-ID ave/atom Nevery Nrepeat Nfreq value1 value2 ... - -* ID, group-ID are documented in :doc:`fix ` command -* ave/atom = style name of this fix command -* Nevery = use input values every this many timesteps -* Nrepeat = # of times to use input values for calculating averages -* Nfreq = calculate averages every this many timesteps - one or more input values can be listed -* value = x, y, z, vx, vy, vz, fx, fy, fz, c\_ID, c\_ID[i], f\_ID, f\_ID[i], v\_name - - .. parsed-literal:: - - x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component) - c_ID = per-atom vector calculated by a compute with ID - c_ID[I] = Ith column of per-atom array calculated by a compute with ID, I can include wildcard (see below) - f_ID = per-atom vector calculated by a fix with ID - f_ID[I] = Ith column of per-atom array calculated by a fix with ID, I can include wildcard (see below) - v_name = per-atom vector calculated by an atom-style variable with name - - - -Examples -"""""""" - - -.. parsed-literal:: - - fix 1 all ave/atom 1 100 100 vx vy vz - fix 1 all ave/atom 10 20 1000 c_my_stress[1] - fix 1 all ave/atom 10 20 1000 c_my_stress[\*] - -Description -""""""""""" - -Use one or more per-atom vectors as inputs every few timesteps, and -average them atom by atom over longer timescales. The resulting -per-atom averages can be used by other :doc:`output commands ` such as the :doc:`fix ave/chunk ` or :doc:`dump custom ` commands. - -The group specified with the command means only atoms within the group -have their averages computed. Results are set to 0.0 for atoms not in -the group. - -Each input value can be an atom attribute (position, velocity, force -component) or can be the result of a :doc:`compute ` or -:doc:`fix ` or the evaluation of an atom-style -:doc:`variable `. In the latter cases, the compute, fix, or -variable must produce a per-atom vector, not a global quantity or -local quantity. If you wish to time-average global quantities from a -compute, fix, or variable, then see the :doc:`fix ave/time ` command. - -Each per-atom value of each input vector is averaged independently. - -:doc:`Computes ` that produce per-atom vectors or arrays are -those which have the word *atom* in their style name. See the doc -pages for individual :doc:`fixes ` to determine which ones produce -per-atom vectors or arrays. :doc:`Variables ` of style *atom* -are the only ones that can be used with this fix since they produce -per-atom vectors. - -Note that for values from a compute or fix, the bracketed index I can -be specified using a wildcard asterisk with the index to effectively -specify multiple values. This takes the form "\*" or "\*n" or "n\*" or -"m\*n". If N = the size of the vector (for *mode* = scalar) or the -number of columns in the array (for *mode* = vector), then an asterisk -with no numeric values means all indices from 1 to N. A leading -asterisk means all indices from 1 to n (inclusive). A trailing -asterisk means all indices from n to N (inclusive). A middle asterisk -means all indices from m to n (inclusive). - -Using a wildcard is the same as if the individual columns of the array -had been listed one by one. E.g. these 2 fix ave/atom commands are -equivalent, since the :doc:`compute stress/atom ` -command creates a per-atom array with 6 columns: - - -.. parsed-literal:: - - compute my_stress all stress/atom NULL - fix 1 all ave/atom 10 20 1000 c_my_stress[\*] - fix 1 all ave/atom 10 20 1000 c_my_stress[1] c_my_stress[1] & - c_my_stress[3] c_my_stress[4] & - c_my_stress[5] c_my_stress[6] - - ----------- - - -The *Nevery*\ , *Nrepeat*\ , and *Nfreq* arguments specify on what -timesteps the input values will be used in order to contribute to the -average. The final averaged quantities are generated on timesteps -that are a multiple of *Nfreq*\ . The average is over *Nrepeat* -quantities, computed in the preceding portion of the simulation every -*Nevery* timesteps. *Nfreq* must be a multiple of *Nevery* and -*Nevery* must be non-zero even if *Nrepeat* is 1. Also, the timesteps -contributing to the average value cannot overlap, -i.e. Nrepeat\*Nevery can not exceed Nfreq. - -For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on -timesteps 90,92,94,96,98,100 will be used to compute the final average -on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on -timestep 200, etc. - - ----------- - - -The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are -self-explanatory. Note that other atom attributes can be used as -inputs to this fix by using the :doc:`compute property/atom ` command and then specifying -an input value from that compute. - -.. note:: - - The x,y,z attributes are values that are re-wrapped inside the - periodic box whenever an atom crosses a periodic boundary. Thus if - you time average an atom that spends half its time on either side of - the periodic box, you will get a value in the middle of the box. If - this is not what you want, consider averaging unwrapped coordinates, - which can be provided by the :doc:`compute property/atom ` command via its xu,yu,zu - attributes. - -If a value begins with "c\_", a compute ID must follow which has been -previously defined in the input script. If no bracketed term is -appended, the per-atom vector calculated by the compute is used. If a -bracketed term containing an index I is appended, the Ith column of -the per-atom array calculated by the compute is used. Users can also -write code for their own compute styles and :doc:`add them to LAMMPS `. See the discussion above for how I can -be specified with a wildcard asterisk to effectively specify multiple -values. - -If a value begins with "f\_", a fix ID must follow which has been -previously defined in the input script. If no bracketed term is -appended, the per-atom vector calculated by the fix is used. If a -bracketed term containing an index I is appended, the Ith column of -the per-atom array calculated by the fix is used. Note that some -fixes only produce their values on certain timesteps, which must be -compatible with *Nevery*\ , else an error will result. Users can also -write code for their own fix styles and :doc:`add them to LAMMPS `. See the discussion above for how I can be -specified with a wildcard asterisk to effectively specify multiple -values. - -If a value begins with "v\_", a variable name must follow which has -been previously defined in the input script as an :doc:`atom-style variable ` Variables of style *atom* can reference -thermodynamic keywords, or invoke other computes, fixes, or variables -when they are evaluated, so this is a very general means of generating -per-atom quantities to time average. - - ----------- - - -**Restart, fix\_modify, output, run start/stop, minimize info:** - -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix\_modify ` options -are relevant to this fix. No global scalar or vector quantities are -stored by this fix for access by various :doc:`output commands `. - -This fix produces a per-atom vector or array which can be accessed by -various :doc:`output commands `. A vector is produced if -only a single quantity is averaged by this fix. If two or more -quantities are averaged, then an array of values is produced. The -per-atom values can only be accessed on timesteps that are multiples -of *Nfreq* since that is when averaging is performed. - -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. - -Restrictions -"""""""""""" - none - -Related commands -"""""""""""""""" - -:doc:`compute `, :doc:`fix ave/histo `, :doc:`fix ave/chunk `, :doc:`fix ave/time `, -:doc:`variable `, - -**Default:** none - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/fix_bond_create.rst b/doc/rst/fix_bond_create.rst deleted file mode 100644 index 9a11558e83..0000000000 --- a/doc/rst/fix_bond_create.rst +++ /dev/null @@ -1,265 +0,0 @@ -.. index:: fix bond/create - -fix bond/create command -======================= - -Syntax -"""""" - - -.. parsed-literal:: - - fix ID group-ID bond/create Nevery itype jtype Rmin bondtype keyword values ... - -* ID, group-ID are documented in :doc:`fix ` command -* bond/create = style name of this fix command -* Nevery = attempt bond creation every this many steps -* itype,jtype = atoms of itype can bond to atoms of jtype -* Rmin = 2 atoms separated by less than Rmin can bond (distance units) -* bondtype = type of created bonds -* zero or more keyword/value pairs may be appended to args -* keyword = *iparam* or *jparam* or *prob* or *atype* or *dtype* or *itype* - - .. parsed-literal:: - - *iparam* values = maxbond, newtype - maxbond = max # of bonds of bondtype the itype atom can have - newtype = change the itype atom to this type when maxbonds exist - *jparam* values = maxbond, newtype - maxbond = max # of bonds of bondtype the jtype atom can have - newtype = change the jtype atom to this type when maxbonds exist - *prob* values = fraction seed - fraction = create a bond with this probability if otherwise eligible - seed = random number seed (positive integer) - *atype* value = angletype - angletype = type of created angles - *dtype* value = dihedraltype - dihedraltype = type of created dihedrals - *itype* value = impropertype - impropertype = type of created impropers - - - -Examples -"""""""" - - -.. parsed-literal:: - - fix 5 all bond/create 10 1 2 0.8 1 - fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 - fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 atype 1 dtype 2 - -Description -""""""""""" - -Create bonds between pairs of atoms as a simulation runs according to -specified criteria. This can be used to model cross-linking of -polymers, the formation of a percolation network, etc. In this -context, a bond means an interaction between a pair of atoms computed -by the :doc:`bond\_style ` command. Once the bond is created -it will be permanently in place. Optionally, the creation of a bond -can also create angle, dihedral, and improper interactions that bond -is part of. See the discussion of the *atype*\ , *dtype*\ , and *itype* -keywords below. - -This is different than a :doc:`pairwise ` bond-order -potential such as Tersoff or AIREBO which infers bonds and many-body -interactions based on the current geometry of a small cluster of atoms -and effectively creates and destroys bonds and higher-order many-body -interactions from timestep to timestep as atoms move. - -A check for possible new bonds is performed every *Nevery* timesteps. -If two atoms I,J are within a distance *Rmin* of each other, if I is -of atom type *itype*\ , if J is of atom type *jtype*\ , if both I and J -are in the specified fix group, if a bond does not already exist -between I and J, and if both I and J meet their respective *maxbond* -requirement (explained below), then I,J is labeled as a "possible" -bond pair. - -If several atoms are close to an atom, it may have multiple possible -bond partners. Every atom checks its list of possible bond partners -and labels the closest such partner as its "sole" bond partner. After -this is done, if atom I has atom J as its sole partner, and atom J has -atom I as its sole partner, then the I,J bond is "eligible" to be -formed. - -Note that these rules mean an atom will only be part of at most one -created bond on a given timestep. It also means that if atom I -chooses atom J as its sole partner, but atom J chooses atom K is its -sole partner (due to Rjk < Rij), then this means atom I will not form -a bond on this timestep, even if it has other possible bond partners. - -It is permissible to have *itype* = *jtype*\ . *Rmin* must be <= the -pairwise cutoff distance between *itype* and *jtype* atoms, as defined -by the :doc:`pair\_style ` command. - -The *iparam* and *jparam* keywords can be used to limit the bonding -functionality of the participating atoms. Each atom keeps track of -how many bonds of *bondtype* it already has. If atom I of -itype already has *maxbond* bonds (as set by the *iparam* -keyword), then it will not form any more. Likewise for atom J. If -*maxbond* is set to 0, then there is no limit on the number of bonds -that can be formed with that atom. - -The *newtype* value for *iparam* and *jparam* can be used to change -the atom type of atom I or J when it reaches *maxbond* number of bonds -of type *bondtype*\ . This means it can now interact in a pairwise -fashion with other atoms in a different way by specifying different -:doc:`pair\_coeff ` coefficients. If you do not wish the -atom type to change, simply specify *newtype* as *itype* or *jtype*\ . - -The *prob* keyword can also effect whether an eligible bond is -actually created. The *fraction* setting must be a value between 0.0 -and 1.0. A uniform random number between 0.0 and 1.0 is generated and -the eligible bond is only created if the random number < fraction. - -Any bond that is created is assigned a bond type of *bondtype* - -When a bond is created, data structures within LAMMPS that store bond -topology are updated to reflect the creation. If the bond is part of -new 3-body (angle) or 4-body (dihedral, improper) interactions, you -can choose to create new angles, dihedrals, impropers as well, using -the *atype*\ , *dtype*\ , and *itype* keywords. All of these changes -typically affect pairwise interactions between atoms that are now part -of new bonds, angles, etc. - -.. note:: - - One data structure that is not updated when a bond breaks are - the molecule IDs stored by each atom. Even though two molecules - become one molecule due to the created bond, all atoms in the new - molecule retain their original molecule IDs. - -If the *atype* keyword is used and if an angle potential is defined -via the :doc:`angle\_style ` command, then any new 3-body -interactions inferred by the creation of a bond will create new angles -of type *angletype*\ , with parameters assigned by the corresponding -:doc:`angle\_coeff ` command. Likewise, the *dtype* and -*itype* keywords will create new dihedrals and impropers of type -*dihedraltype* and *impropertype*\ . - -.. note:: - - To create a new bond, the internal LAMMPS data structures that - store this information must have space for it. When LAMMPS is - initialized from a data file, the list of bonds is scanned and the - maximum number of bonds per atom is tallied. If some atom will - acquire more bonds than this limit as this fix operates, then the - "extra bond per atom" parameter must be set to allow for it. Ditto - for "extra angle per atom", "extra dihedral per atom", and "extra - improper per atom" if angles, dihedrals, or impropers are being added - when bonds are created. See the :doc:`read\_data ` or - :doc:`create\_box ` command for more details. Note that a - data file with no atoms can be used if you wish to add non-bonded - atoms via the :doc:`create atoms ` command, e.g. for a - percolation simulation. - -.. note:: - - LAMMPS stores and maintains a data structure with a list of the - 1st, 2nd, and 3rd neighbors of each atom (within the bond topology of - the system) for use in weighting pairwise interactions for bonded - atoms. Note that adding a single bond always adds a new 1st neighbor - but may also induce \*many\* new 2nd and 3rd neighbors, depending on the - molecular topology of your system. The "extra special per atom" - parameter must typically be set to allow for the new maximum total - size (1st + 2nd + 3rd neighbors) of this per-atom list. There are 2 - ways to do this. See the :doc:`read\_data ` or - :doc:`create\_box ` commands for details. - -.. note:: - - Even if you do not use the *atype*\ , *dtype*\ , or *itype* - keywords, the list of topological neighbors is updated for atoms - affected by the new bond. This in turn affects which neighbors are - considered for pairwise interactions, using the weighting rules set by - the :doc:`special\_bonds ` command. Consider a new bond - created between atoms I,J. If J has a bonded neighbor K, then K - becomes a 2nd neighbor of I. Even if the *atype* keyword is not used - to create angle I-J-K, the pairwise interaction between I and K will - be potentially turned off or weighted by the 1-3 weighting specified - by the :doc:`special\_bonds ` command. This is the case - even if the "angle yes" option was used with that command. The same - is true for 3rd neighbors (1-4 interactions), the *dtype* keyword, and - the "dihedral yes" option used with the - :doc:`special\_bonds ` command. - -Note that even if your simulation starts with no bonds, you must -define a :doc:`bond\_style ` and use the -:doc:`bond\_coeff ` command to specify coefficients for the -*bondtype*\ . Similarly, if new atom types are specified by the -*iparam* or *jparam* keywords, they must be within the range of atom -types allowed by the simulation and pairwise coefficients must be -specified for the new types. - -Computationally, each timestep this fix operates, it loops over -neighbor lists and computes distances between pairs of atoms in the -list. It also communicates between neighboring processors to -coordinate which bonds are created. Moreover, if any bonds are -created, neighbor lists must be immediately updated on the same -timestep. This is to insure that any pairwise interactions that -should be turned "off" due to a bond creation, because they are now -excluded by the presence of the bond and the settings of the -:doc:`special\_bonds ` command, will be immediately -recognized. All of these operations increase the cost of a timestep. -Thus you should be cautious about invoking this fix too frequently. - -You can dump out snapshots of the current bond topology via the :doc:`dump local ` command. - -.. note:: - - Creating a bond typically alters the energy of a system. You - should be careful not to choose bond creation criteria that induce a - dramatic change in energy. For example, if you define a very stiff - harmonic bond and create it when 2 atoms are separated by a distance - far from the equilibrium bond length, then the 2 atoms will oscillate - dramatically when the bond is formed. More generally, you may need to - thermostat your system to compensate for energy changes resulting from - created bonds (and angles, dihedrals, impropers). - - ----------- - - -**Restart, fix\_modify, output, run start/stop, minimize info:** - -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix\_modify ` options -are relevant to this fix. - -This fix computes two statistics which it stores in a global vector of -length 2, which can be accessed by various :doc:`output commands `. The vector values calculated by this fix -are "intensive". - -These are the 2 quantities: - -* (1) # of bonds created on the most recent creation timestep -* (2) cumulative # of bonds created - -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. - -Restrictions -"""""""""""" - - -This fix is part of the MC package. It is only enabled if LAMMPS was -built with that package. See the :doc:`Build package ` -doc page for more info. - -Related commands -"""""""""""""""" - -:doc:`fix bond/break `, :doc:`fix bond/react `, :doc:`fix bond/swap `, -:doc:`dump local `, :doc:`special\_bonds ` - -Default -""""""" - -The option defaults are iparam = (0,itype), jparam = (0,jtype), and -prob = 1.0. - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/fix_bond_react.rst b/doc/rst/fix_bond_react.rst index ef37c515e3..ab63aa232c 100644 --- a/doc/rst/fix_bond_react.rst +++ b/doc/rst/fix_bond_react.rst @@ -202,20 +202,27 @@ reacting atoms. Some atoms in the pre-reacted template that are not reacting may have missing topology with respect to the simulation. For example, the -pre-reacted template may contain an atom that would connect to the -rest of a long polymer chain. These are referred to as edge atoms, and -are also specified in the map file. When the pre-reaction template -contains edge atoms, not all atoms, bonds, charges, etc. specified in -the reaction templates will be updated. Specifically, topology that -involves only atoms that are 'too near' to template edges will not be -updated. The definition of 'too near the edge' depends on which -interactions are defined in the simulation. If the simulation has -defined dihedrals, atoms within two bonds of edge atoms are considered -'too near the edge.' If the simulation defines angles, but not -dihedrals, atoms within one bond of edge atoms are considered 'too -near the edge.' If just bonds are defined, only edge atoms are +pre-reacted template may contain an atom that, in the simulation, is +currently connected to the rest of a long polymer chain. These are +referred to as edge atoms, and are also specified in the map file. All +pre-reaction template atoms should be linked to a bonding atom, via at +least one path that does not involve edge atoms. When the pre-reaction +template contains edge atoms, not all atoms, bonds, charges, etc. +specified in the reaction templates will be updated. Specifically, +topology that involves only atoms that are 'too near' to template +edges will not be updated. The definition of 'too near the edge' +depends on which interactions are defined in the simulation. If the +simulation has defined dihedrals, atoms within two bonds of edge atoms +are considered 'too near the edge.' If the simulation defines angles, +but not dihedrals, atoms within one bond of edge atoms are considered +'too near the edge.' If just bonds are defined, only edge atoms are considered 'too near the edge.' +.. note:: + + Small molecules, i.e. ones that have all their atoms contained + within the reaction templates, never have edge atoms. + Note that some care must be taken when a building a molecule template for a given simulation. All atom types in the pre-reacted template must be the same as those of a potential reaction site in the @@ -285,7 +292,7 @@ either 'none' or 'charges.' Further details are provided in the discussion of the 'update\_edges' keyword. The fourth optional section begins with the keyword 'Constraints' and lists additional criteria that must be satisfied in order for the reaction to occur. Currently, -there is one type of constraint available, as discussed below. +there are three types of constraints available, as discussed below. A sample map file is given below: @@ -326,8 +333,8 @@ A sample map file is given below: Any number of additional constraints may be specified in the -Constraints section of the map file. Currently there is one type of -additional constraint, of type 'distance', whose syntax is as follows: +Constraints section of the map file. The constraint of type 'distance' +has syntax as follows: .. parsed-literal:: @@ -336,10 +343,47 @@ additional constraint, of type 'distance', whose syntax is as follows: where 'distance' is the required keyword, *ID1* and *ID2* are pre-reaction atom IDs, and these two atoms must be separated by a -distance between *rmin* and *rmax* for the reaction to occur. This +distance between *rmin* and *rmax* for the reaction to occur. + +The constraint of type 'angle' has the following syntax: + + +.. parsed-literal:: + + angle *ID1* *ID2* *ID3* *amin* *amax* + +where 'angle' is the required keyword, *ID1*\ , *ID2* and *ID3* are +pre-reaction atom IDs, and these three atoms must form an angle +between *amin* and *amax* for the reaction to occur (where *ID2* is +the central atom). Angles must be specified in degrees. This constraint can be used to enforce a certain orientation between reacting molecules. +The constraint of type 'arrhenius' imposes an additional reaction +probability according to the temperature-dependent Arrhenius equation: + +.. image:: Eqs/fix_bond_react.jpg + :align: center + +The Arrhenius constraint has the following syntax: + + +.. parsed-literal:: + + arrhenius *A* *n* *E_a* *seed* + +where 'arrhenius' is the required keyword, *A* is the pre-exponential +factor, *n* is the exponent of the temperature dependence, *E\_a* is +the activation energy (:doc:`units ` of energy), and *seed* is a +random number seed. The temperature is defined as the instantaneous +temperature averaged over all atoms in the reaction site, and is +calculated in the same manner as for example +:doc:`compute\_temp\_chunk `. Currently, there are no +options for additional temperature averaging or velocity-biased +temperature calculations. A uniform random number between 0 and 1 is +generated using *seed*\ ; if this number is less than the result of the +Arrhenius equation above, the reaction is permitted to occur. + Once a reaction site has been successfully identified, data structures within LAMMPS that store bond topology are updated to reflect the post-reacted molecule template. All force fields with fixed bonds, @@ -420,7 +464,7 @@ all currently-reacting atoms: Computationally, each timestep this fix operates, it loops over neighbor lists (for bond-forming reactions) and computes distances between pairs of atoms in the list. It also communicates between -neighboring processors to coordinate which bonds are created and/or +neighboring processors to coordinate which bonds are created and/or removed. All of these operations increase the cost of a timestep. Thus you should be cautious about invoking this fix too frequently. @@ -433,9 +477,10 @@ local command. **Restart, fix\_modify, output, run start/stop, minimize info:** -No information about this fix is written to :doc:`binary restart files `, aside from internally-created per-atom -properties. None of the :doc:`fix\_modify ` options are -relevant to this fix. +Cumulative reaction counts for each reaction are written to :doc:`binary restart files `. These values are associated with the +reaction name (react-ID). Additionally, internally-created per-atom +properties are stored to allow for smooth restarts. None of the +:doc:`fix\_modify ` options are relevant to this fix. This fix computes one statistic for each *react* argument that it stores in a global vector, of length 'number of react arguments', that @@ -446,8 +491,8 @@ These is 1 quantity for each react argument: * (1) cumulative # of reactions occurred -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +No parameter of this fix can be used with the *start/stop* keywords +of the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. When fix bond/react is 'unfixed,' all internally-created groups are deleted. Therefore, fix bond/react can only be unfixed after unfixing @@ -458,18 +503,22 @@ Restrictions This fix is part of the USER-MISC package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +LAMMPS was built with that package. See the +:doc:`Build package ` doc page for more info. Related commands """""""""""""""" -:doc:`fix bond/create `, :doc:`fix bond/break `, :doc:`fix bond/swap `, +:doc:`fix bond/create `, +:doc:`fix bond/break `, +:doc:`fix bond/swap `, :doc:`dump local `, :doc:`special\_bonds ` Default """"""" -The option defaults are stabilization = no, prob = 1.0, stabilize\_steps = 60, update\_edges = none +The option defaults are stabilization = no, prob = 1.0, stabilize\_steps = 60, +update\_edges = none ---------- diff --git a/doc/rst/fix_langevin.rst b/doc/rst/fix_langevin.rst index 49e7013ee2..d6f52084f5 100644 --- a/doc/rst/fix_langevin.rst +++ b/doc/rst/fix_langevin.rst @@ -28,9 +28,10 @@ Syntax *angmom* value = *no* or factor *no* = do not thermostat rotational degrees of freedom via the angular momentum factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric scale factor as discussed below - *gjf* value = *no* or *yes* + *gjf* value = *no* or *vfull* or *vhalf* *no* = use standard formulation - *yes* = use Gronbech-Jensen/Farago formulation + *vfull* = use Gronbech-Jensen/Farago formulation + *vhalf* = use 2GJ formulation *omega* value = *no* or *yes* *no* = do not thermostat rotational degrees of freedom via the angular velocity *yes* = do thermostat rotational degrees of freedom via the angular velocity @@ -231,6 +232,12 @@ the particles. As described below, this energy can then be printed out or added to the potential energy of the system to monitor energy conservation. +.. note:: + + this accumulated energy does NOT include kinetic energy removed + by the *zero* flag. LAMMPS will print a warning when both options are + active. + The keyword *zero* can be used to eliminate drift due to the thermostat. Because the random forces on different atoms are independent, they do not sum exactly to zero. As a result, this fix @@ -245,29 +252,24 @@ The keyword *gjf* can be used to run the :ref:`Gronbech-Jensen/Farago `; this velocity +is shown to be systematically lower than the target temperature by a small +amount, which grows quadratically with the timestep. +The *gjf* option *vhalf* outputs the 2GJ half-step velocity given in +:ref:`Gronbech Jensen/Gronbech-Jensen <2Gronbech-Jensen>`; for linear systems, +this velocity is shown to not have any statistical errors for any stable time step. +An overview of statistically correct Boltzmann and Maxwell-Boltzmann +sampling of true on-site and true half-step velocities is given in +:ref:`Gronbech-Jensen <1Gronbech-Jensen>`. +Regardless of the choice of output velocity, the sampling of the configurational +distribution of atom positions is the same, and linearly consistent with the target temperature. -As an example of using the *gjf* keyword, for molecules containing C-H -bonds, configurational properties generated with dt = 2.5 fs and tdamp -= 100 fs are indistinguishable from dt = 0.5 fs. Because the velocity -distribution systematically decreases with increasing timestep, the -method should not be used to generate properties that depend on the -velocity distribution, such as the velocity auto-correlation function -(VACF). In this example, the velocity distribution at dt = 2.5fs -generates an average temperature of 220 K, instead of 300 K. - ---------- @@ -327,7 +329,10 @@ This fix is not invoked during :doc:`energy minimization `. Restrictions """""""""""" - none + + +For *gjf* do not choose damp=dt/2. *gjf* is not compatible +with run\_style respa. Related commands """""""""""""""" @@ -361,8 +366,19 @@ types, tally = no, zero = no, gjf = no. **(Gronbech-Jensen)** Gronbech-Jensen and Farago, Mol Phys, 111, 983 -(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, -185, 524 (2014) +(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, 185, 524 (2014) + +.. _2Gronbech-Jensen: + + + +**(Gronbech-Jensen)** Gronbech Jensen and Gronbech-Jensen, Mol Phys, 117, 2511 (2019) + +.. _1Gronbech-Jensen: + + + +**(Gronbech-Jensen)** Gronbech-Jensen, Mol Phys (2019); https://doi.org/10.1080/00268976.2019.1662506 .. _lws: http://lammps.sandia.gov diff --git a/doc/rst/fix_langevin_spin.rst b/doc/rst/fix_langevin_spin.rst index d49bd96c1e..2902c8fb24 100644 --- a/doc/rst/fix_langevin_spin.rst +++ b/doc/rst/fix_langevin_spin.rst @@ -58,7 +58,7 @@ As an example: fix 1 all precession/spin zeeman 0.01 0.0 0.0 1.0 fix 2 all langevin/spin 300.0 0.01 21 - fix 3 all nve/spin lattice yes + fix 3 all nve/spin lattice moving is correct, but defining a force/spin command after the langevin/spin command would give an error message. diff --git a/doc/rst/fix_mvv_dpd.rst b/doc/rst/fix_mvv_dpd.rst deleted file mode 100644 index 9c9471fd71..0000000000 --- a/doc/rst/fix_mvv_dpd.rst +++ /dev/null @@ -1,119 +0,0 @@ -.. index:: fix mvv/dpd - -fix mvv/dpd command -=================== - -fix mvv/edpd command -==================== - -fix mvv/tdpd command -==================== - -Syntax -"""""" - - -.. parsed-literal:: - - fix ID group-ID mvv/dpd lambda - - fix ID group-ID mvv/edpd lambda - - fix ID group-ID mvv/tdpd lambda - -* ID, group-ID are documented in :doc:`fix ` command -* mvv/dpd, mvv/edpd, mvv/tdpd = style name of this fix command -* lambda = (optional) relaxation parameter (unitless) - -Examples -"""""""" - - -.. parsed-literal:: - - 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 - -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: - -.. image:: Eqs/fix_mvv_dpd.jpg - :align: center - -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 optional. -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 -:ref:`Groot `. - -Fix *mvv/dpd* updates the position and velocity of each atom. It can -be used with the :doc:`pair\_style mdpd ` command or other -pair styles such as :doc:`pair dpd `. - -Fix *mvv/edpd* updates the per-atom temperature, in addition to -position and velocity, and must be used with the :doc:`pair\_style edpd ` command. - -Fix *mvv/tdpd* updates the per-atom chemical concentration, in -addition to position and velocity, and must be used with the -:doc:`pair\_style tdpd ` command. - - ----------- - - -**Restart, fix\_modify, output, run start/stop, minimize info:** - -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix\_modify ` options -are relevant to this fix. No global or per-atom quantities are stored -by this fix for access by various :doc:`output commands `. -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. - -Restrictions -"""""""""""" - - -This fix is part of the USER-MESO package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. - -Related commands -"""""""""""""""" - -:doc:`pair\_style mdpd `, :doc:`pair\_style edpd `, -:doc:`pair\_style tdpd ` - -Default -""""""" - -The default value for the optional *lambda* parameter is 0.5. - - ----------- - - -.. _Groot2: - - - -**(Groot)** Groot and Warren, J Chem Phys, 107: 4423-4435 (1997). DOI: -10.1063/1.474784 - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/fix_neb_spin.rst b/doc/rst/fix_neb_spin.rst index 0e52a0f3c1..5b316f0009 100644 --- a/doc/rst/fix_neb_spin.rst +++ b/doc/rst/fix_neb_spin.rst @@ -28,18 +28,18 @@ Description """"""""""" Add nudging forces to spins in the group for a multi-replica -simulation run via the :doc:`neb/spin ` command to perform a -geodesic nudged elastic band (GNEB) calculation for finding the +simulation run via the :doc:`neb/spin ` command to perform a +geodesic nudged elastic band (GNEB) calculation for finding the transition state. -Hi-level explanations of GNEB are given with the -:doc:`neb/spin ` command and on the -:doc:`Howto replica ` doc page. -The fix neb/spin command must be used with the "neb/spin" command and -defines how inter-replica nudging forces are computed. A GNEB -calculation is divided in two stages. In the first stage n replicas -are relaxed toward a MEP until convergence. In the second stage, the -climbing image scheme is enabled, so that the replica having the highest -energy relaxes toward the saddle point (i.e. the point of highest energy +Hi-level explanations of GNEB are given with the +:doc:`neb/spin ` command and on the +:doc:`Howto replica ` doc page. +The fix neb/spin command must be used with the "neb/spin" command and +defines how inter-replica nudging forces are computed. A GNEB +calculation is divided in two stages. In the first stage n replicas +are relaxed toward a MEP until convergence. In the second stage, the +climbing image scheme is enabled, so that the replica having the highest +energy relaxes toward the saddle point (i.e. the point of highest energy along the MEP), and a second relaxation is performed. The nudging forces are calculated as explained in diff --git a/doc/rst/fix_nve_spin.rst b/doc/rst/fix_nve_spin.rst index 99be270bfb..5f1b1a648f 100644 --- a/doc/rst/fix_nve_spin.rst +++ b/doc/rst/fix_nve_spin.rst @@ -17,7 +17,9 @@ Syntax .. parsed-literal:: - *lattice* value = *no* or *yes* + *lattice* value = *moving* or *frozen* + moving = integrate both spin and atomic degress of freedom + frozen = integrate spins on a fixed lattice @@ -27,8 +29,8 @@ Examples .. parsed-literal:: - fix 3 all nve/spin lattice yes - fix 1 all nve/spin lattice no + fix 3 all nve/spin lattice moving + fix 1 all nve/spin lattice frozen Description """"""""""" @@ -36,9 +38,11 @@ Description Perform a symplectic integration for the spin or spin-lattice system. The *lattice* keyword defines if the spins are integrated on a lattice -of fixed atoms (lattice = no), or if atoms are moving (lattice = yes). - -By default (lattice = yes), a spin-lattice integration is performed. +of fixed atoms (lattice = frozen), or if atoms are moving +(lattice = moving). +The first case corresponds to a spin dynamics calculation, and +the second to a spin-lattice calculation. +By default a spin-lattice integration is performed (lattice = moving). The *nve/spin* fix applies a Suzuki-Trotter decomposition to the equations of motion of the spin lattice system, following the scheme: @@ -80,7 +84,10 @@ Related commands :doc:`atom\_style spin `, :doc:`fix nve ` -**Default:** none +Default +""""""" + +The option default is lattice = moving. ---------- diff --git a/doc/rst/fix_precession_spin.rst b/doc/rst/fix_precession_spin.rst index 0d8f356e61..f2b99fa4a2 100644 --- a/doc/rst/fix_precession_spin.rst +++ b/doc/rst/fix_precession_spin.rst @@ -27,7 +27,7 @@ Syntax .. parsed-literal:: - *cubic* args = K1 K2c n1x n1y n1x n2x n2y n2z n3x n3y n3z + *cubic* args = K1 K2c n1x n1y n1x n2x n2y n2z n3x n3y n3z K1 and K2c = intensity of the magnetic anisotropy (in eV) n1x to n3z = three direction vectors of the cubic anisotropy @@ -74,20 +74,20 @@ possible easy axis for the magnetic spins in the defined group: .. image:: Eqs/fix_spin_cubic.jpg :align: center -with K1 and K2c (in eV) the intensity coefficients and +with K1 and K2c (in eV) the intensity coefficients and n1, n2 and n3 defining the three anisotropic directions -defined by the command (from n1x to n3z). -For n1 = (100), n2 = (010), and n3 = (001), K1 < 0 defines an +defined by the command (from n1x to n3z). +For n1 = (100), n2 = (010), and n3 = (001), K1 < 0 defines an iron type anisotropy (easy axis along the (001)-type cube edges), and K1 > 0 defines a nickel type anisotropy (easy axis -along the (111)-type cube diagonals). +along the (111)-type cube diagonals). K2\^c > 0 also defines easy axis along the (111)-type cube diagonals. See chapter 2 of :ref:`(Skomski) ` for more details on cubic anisotropies. In all cases, the choice of (x y z) only imposes the vector -directions for the forces. Only the direction of the vector is +directions for the forces. Only the direction of the vector is important; it's length is ignored (the entered vectors are normalized). diff --git a/doc/rst/fix_setforce.rst b/doc/rst/fix_setforce.rst index 1dcd80b9bb..a01fb7dc00 100644 --- a/doc/rst/fix_setforce.rst +++ b/doc/rst/fix_setforce.rst @@ -81,15 +81,15 @@ to it. ---------- -Style *spin* suffix sets the components of the magnetic precession -vectors instead of the mechanical forces. This also erases all -previously computed magnetic precession vectors on the atom, though +Style *spin* suffix sets the components of the magnetic precession +vectors instead of the mechanical forces. This also erases all +previously computed magnetic precession vectors on the atom, though additional magnetic fixes could add new forces. -This command can be used to freeze the magnetic moment of certain +This command can be used to freeze the magnetic moment of certain atoms in the simulation by zeroing their precession vector. -All options defined above remain valid, they just apply to the magnetic +All options defined above remain valid, they just apply to the magnetic precession vectors instead of the forces. diff --git a/doc/rst/fix_spring_self.rst b/doc/rst/fix_spring_self.rst deleted file mode 100644 index d061c96eba..0000000000 --- a/doc/rst/fix_spring_self.rst +++ /dev/null @@ -1,96 +0,0 @@ -.. index:: fix spring/self - -fix spring/self command -======================= - -Syntax -"""""" - - -.. parsed-literal:: - - fix ID group-ID spring/self K dir - -* ID, group-ID are documented in :doc:`fix ` command -* spring/self = style name of this fix command -* K = spring constant (force/distance units) -* dir = xyz, xy, xz, yz, x, y, or z (optional, default: xyz) - -Examples -"""""""" - - -.. parsed-literal:: - - fix tether boundary-atoms spring/self 10.0 - fix zrest move spring/self 10.0 z - -Description -""""""""""" - -Apply a spring force independently to each atom in the group to tether -it to its initial position. The initial position for each atom is its -location at the time the fix command was issued. At each timestep, -the magnitude of the force on each atom is -Kr, where r is the -displacement of the atom from its current position to its initial -position. The distance r correctly takes into account any crossings -of periodic boundary by the atom since it was in its initial -position. - -With the (optional) dir flag, one can select in which direction the -spring force is applied. By default, the restraint is applied in all -directions, but it can be limited to the xy-, xz-, yz-plane and the -x-, y-, or z-direction, thus restraining the atoms to a line or a -plane, respectively. - -**Restart, fix\_modify, output, run start/stop, minimize info:** - -This fix writes the original coordinates of tethered atoms to :doc:`binary restart files `, so that the spring effect will be the -same in a restarted simulation. See the -:doc:`read\_restart ` command for info on how to re-specify -a fix in an input script that reads a restart file, so that the -operation of the fix continues in an uninterrupted fashion. - -The :doc:`fix\_modify ` *energy* option is supported by this -fix to add the energy stored in the per-atom springs to the system's -potential energy as part of :doc:`thermodynamic output `. - -The :doc:`fix\_modify ` *respa* option is supported by -this fix. This allows to set at which level of the :doc:`r-RESPA ` -integrator the fix is adding its forces. Default is the outermost level. - -This fix computes a global scalar which can be accessed by various -:doc:`output commands `. The scalar is an energy which is -the sum of the spring energy for each atom, where the per-atom energy -is 0.5 \* K \* r\^2. The scalar value calculated by this fix is -"extensive". - -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. - -The forces due to this fix are imposed during an energy minimization, -invoked by the :doc:`minimize ` command. - -.. note:: - - If you want the per-atom spring energy to be included in the - total potential energy of the system (the quantity being minimized), - you MUST enable the :doc:`fix\_modify ` *energy* option for - this fix. - -Restrictions -"""""""""""" - none - -Related commands -"""""""""""""""" - -:doc:`fix drag `, :doc:`fix spring `, -:doc:`fix smd `, :doc:`fix spring/rg ` - -**Default:** none - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/fix_wall.rst b/doc/rst/fix_wall.rst deleted file mode 100644 index b31ee4a663..0000000000 --- a/doc/rst/fix_wall.rst +++ /dev/null @@ -1,415 +0,0 @@ -.. index:: fix wall/lj93 - -fix wall/lj93 command -===================== - -fix wall/lj93/kk command -======================== - -fix wall/lj126 command -====================== - -fix wall/lj1043 command -======================= - -fix wall/colloid command -======================== - -fix wall/harmonic command -========================= - -fix wall/morse command -====================== - -Syntax -"""""" - - -.. parsed-literal:: - - fix ID group-ID style face args ... keyword value ... - -* ID, group-ID are documented in :doc:`fix ` command -* style = *wall/lj93* or *wall/lj126* or *wall/lj1043* or *wall/colloid* or *wall/harmonic* or *wall/morse* -* one or more face/arg pairs may be appended -* face = *xlo* or *xhi* or *ylo* or *yhi* or *zlo* or *zhi* -* args for styles *lj93* or *lj126* or *lj1043* or *colloid* or *harmonic* - - .. parsed-literal:: - - args = coord epsilon sigma cutoff - coord = position of wall = EDGE or constant or variable - EDGE = current lo or hi edge of simulation box - constant = number like 0.0 or -30.0 (distance units) - variable = :doc:`equal-style variable ` like v_x or v_wiggle - epsilon = strength factor for wall-particle interaction (energy or energy/distance\^2 units) - epsilon can be a variable (see below) - sigma = size factor for wall-particle interaction (distance units) - sigma can be a variable (see below) - cutoff = distance from wall at which wall-particle interaction is cut off (distance units) - -* args for style *morse* - - .. parsed-literal:: - - args = coord D_0 alpha r_0 cutoff - coord = position of wall = EDGE or constant or variable - EDGE = current lo or hi edge of simulation box - constant = number like 0.0 or -30.0 (distance units) - variable = :doc:`equal-style variable ` like v_x or v_wiggle - D_0 = depth of the potential (energy units) - D_0 can be a variable (see below) - alpha = width factor for wall-particle interaction (1/distance units) - alpha can be a variable (see below) - r_0 = distance of the potential minimum from the face of region (distance units) - r_0 can be a variable (see below) - cutoff = distance from wall at which wall-particle interaction is cut off (distance units) - -* zero or more keyword/value pairs may be appended -* keyword = *units* or *fld* - - .. parsed-literal:: - - *units* value = *lattice* or *box* - *lattice* = the wall position is defined in lattice units - *box* = the wall position is defined in simulation box units - *fld* value = *yes* or *no* - *yes* = invoke the wall constraint to be compatible with implicit FLD - *no* = invoke the wall constraint in the normal way - *pbc* value = *yes* or *no* - *yes* = allow periodic boundary in a wall dimension - *no* = require non-perioidic boundaries in any wall dimension - - - -Examples -"""""""" - - -.. parsed-literal:: - - fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box - fix wallhi all wall/lj93 xhi EDGE 1.0 1.0 2.5 - fix wallhi all wall/morse xhi EDGE 1.0 1.0 1.0 2.5 units box - fix wallhi all wall/lj126 v_wiggle 23.2 1.0 1.0 2.5 - fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858 - -Description -""""""""""" - -Bound the simulation domain on one or more of its faces with a flat -wall that interacts with the atoms in the group by generating a force -on the atom in a direction perpendicular to the wall. The energy of -wall-particle interactions depends on the style. - -For style *wall/lj93*\ , the energy E is given by the 9/3 potential: - -.. image:: Eqs/fix_wall_lj93.jpg - :align: center - -For style *wall/lj126*\ , the energy E is given by the 12/6 potential: - -.. image:: Eqs/pair_lj.jpg - :align: center - -For style *wall/lj1043*\ , the energy E is given by the 10/4/3 potential: - -.. image:: Eqs/fix_wall_lj1043.jpg - :align: center - -For style *wall/colloid*\ , the energy E is given by an integrated form -of the :doc:`pair\_style colloid ` potential: - -.. image:: Eqs/fix_wall_colloid.jpg - :align: center - -For style *wall/harmonic*\ , the energy E is given by a harmonic spring -potential: - -.. image:: Eqs/fix_wall_harmonic.jpg - :align: center - -For style *wall/morse*\ , the energy E is given by a Morse potential: - -.. image:: Eqs/pair_morse.jpg - :align: center - -In all cases, *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. The energy of the wall -potential is shifted so that the wall-particle interaction energy is -0.0 at the cutoff distance. - -Up to 6 walls or faces can be specified in a single command: *xlo*\ , -*xhi*\ , *ylo*\ , *yhi*\ , *zlo*\ , *zhi*\ . A *lo* face interacts with -particles near the lower side of the simulation box in that dimension. -A *hi* face interacts with particles near the upper side of the -simulation box in that dimension. - -The position of each wall can be specified in one of 3 ways: as the -EDGE of the simulation box, as a constant value, or as a variable. If -EDGE is used, then the corresponding boundary of the current -simulation box is used. If a numeric constant is specified then the -wall is placed at that position in the appropriate dimension (x, y, or -z). In both the EDGE and constant cases, the wall will never move. -If the wall position is a variable, it should be specified as v\_name, -where name is an :doc:`equal-style variable ` name. In this -case the variable is evaluated each timestep and the result becomes -the current position of the reflecting wall. Equal-style variables -can specify formulas with various mathematical functions, and include -:doc:`thermo\_style ` command keywords for the simulation -box parameters and timestep and elapsed time. Thus it is easy to -specify a time-dependent wall position. See examples below. - -For the *wall/lj93* and *wall/lj126* and *wall/lj1043* styles, -*epsilon* and *sigma* are the usual Lennard-Jones parameters, which -determine the strength and size of the particle as it interacts with -the wall. Epsilon has energy units. Note that this *epsilon* and -*sigma* may be different than any *epsilon* or *sigma* values defined -for a pair style that computes particle-particle interactions. - -The *wall/lj93* interaction is derived by integrating over a 3d -half-lattice of Lennard-Jones 12/6 particles. The *wall/lj126* -interaction is effectively a harder, more repulsive wall interaction. -The *wall/lj1043* interaction is yet a different form of wall -interaction, described in Magda et al in :ref:`(Magda) `. - -For the *wall/colloid* style, *R* is the radius of the colloid -particle, *D* is the distance from the surface of the colloid particle -to the wall (r-R), and *sigma* is the size of a constituent LJ -particle inside the colloid particle and wall. Note that the cutoff -distance Rc in this case is the distance from the colloid particle -center to the wall. The prefactor *epsilon* can be thought of as an -effective Hamaker constant with energy units for the strength of the -colloid-wall interaction. More specifically, the *epsilon* pre-factor -= 4 \* pi\^2 \* rho\_wall \* rho\_colloid \* epsilon \* sigma\^6, where epsilon -and sigma are the LJ parameters for the constituent LJ -particles. Rho\_wall and rho\_colloid are the number density of the -constituent particles, in the wall and colloid respectively, in units -of 1/volume. - -The *wall/colloid* interaction is derived by integrating over -constituent LJ particles of size *sigma* within the colloid particle -and a 3d half-lattice of Lennard-Jones 12/6 particles of size *sigma* -in the wall. As mentioned in the preceding paragraph, the density of -particles in the wall and colloid can be different, as specified by -the *epsilon* pre-factor. - -For the *wall/harmonic* style, *epsilon* is effectively the spring -constant K, and has units (energy/distance\^2). The input parameter -*sigma* is ignored. The minimum energy position of the harmonic -spring is at the *cutoff*\ . This is a repulsive-only spring since the -interaction is truncated at the *cutoff* - -For the *wall/morse* style, the three parameters are in this order: -*D\_0* the depth of the potential, *alpha* the width parameter, and -*r\_0* the location of the minimum. *D\_0* has energy units, *alpha* -inverse distance units, and *r\_0* distance units. - -For any wall, the *epsilon* and/or *sigma* and/or *alpha* parameter can -be specified -as an :doc:`equal-style variable `, in which case it should be -specified as v\_name, where name is the variable name. As with a -variable wall position, the variable is evaluated each timestep and -the result becomes the current epsilon or sigma of the wall. -Equal-style variables can specify formulas with various mathematical -functions, and include :doc:`thermo\_style ` command -keywords for the simulation box parameters and timestep and elapsed -time. Thus it is easy to specify a time-dependent wall interaction. - -.. note:: - - For all of the styles, you must insure that r is always > 0 for - all particles in the group, or LAMMPS will generate an error. This - means you cannot start your simulation with particles at the wall - position *coord* (r = 0) or with particles on the wrong side of the - wall (r < 0). For the *wall/lj93* and *wall/lj126* styles, the energy - of the wall/particle interaction (and hence the force on the particle) - blows up as r -> 0. The *wall/colloid* style is even more - restrictive, since the energy blows up as D = r-R -> 0. This means - the finite-size particles of radius R must be a distance larger than R - from the wall position *coord*\ . The *harmonic* style is a softer - potential and does not blow up as r -> 0, but you must use a large - enough *epsilon* that particles always reamin on the correct side of - the wall (r > 0). - -The *units* keyword determines the meaning of the distance units used -to define a wall position, but only when a numeric constant or -variable is used. It is not relevant when EDGE is used to specify a -face position. In the variable case, the variable is assumed to -produce a value compatible with the *units* setting you specify. - -A *box* value selects standard distance units as defined by the -:doc:`units ` command, e.g. Angstroms for units = real or metal. -A *lattice* value means the distance units are in lattice spacings. -The :doc:`lattice ` command must have been previously used to -define the lattice spacings. - -The *fld* keyword can be used with a *yes* setting to invoke the wall -constraint before pairwise interactions are computed. This allows an -implicit FLD model using :doc:`pair\_style lubricateU ` -to include the wall force in its calculations. If the setting is -*no*\ , wall forces are imposed after pairwise interactions, in the -usual manner. - -The *pbc* keyword can be used with a *yes* setting to allow walls to -be specified in a periodic dimension. See the -:doc:`boundary ` command for options on simulation box -boundaries. The default for *pbc* is *no*\ , which means the system -must be non-periodic when using a wall. But you may wish to use a -periodic box. E.g. to allow some particles to interact with the wall -via the fix group-ID, and others to pass through it and wrap around a -periodic box. In this case you should insure that the wall if -sufficiently far enough away from the box boundary. If you do not, -then particles may interact with both the wall and with periodic -images on the other side of the box, which is probably not what you -want. - - ----------- - - -Here are examples of variable definitions that move the wall position -in a time-dependent fashion using equal-style -:doc:`variables `. The wall interaction parameters (epsilon, -sigma) could be varied with additional variable definitions. - - -.. parsed-literal:: - - variable ramp equal ramp(0,10) - fix 1 all wall xlo v_ramp 1.0 1.0 2.5 - - variable linear equal vdisplace(0,20) - fix 1 all wall xlo v_linear 1.0 1.0 2.5 - - variable wiggle equal swiggle(0.0,5.0,3.0) - fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 - - variable wiggle equal cwiggle(0.0,5.0,3.0) - fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 - -The ramp(lo,hi) function adjusts the wall position linearly from lo to -hi over the course of a run. The vdisplace(c0,velocity) function does -something similar using the equation position = c0 + velocity\*delta, -where delta is the elapsed time. - -The swiggle(c0,A,period) function causes the wall position to -oscillate sinusoidally according to this equation, where omega = 2 PI -/ period: - - -.. parsed-literal:: - - position = c0 + A sin(omega\*delta) - -The cwiggle(c0,A,period) function causes the wall position to -oscillate sinusoidally according to this equation, which will have an -initial wall velocity of 0.0, and thus may impose a gentler -perturbation on the particles: - - -.. parsed-literal:: - - position = c0 + A (1 - cos(omega\*delta)) - - ----------- - - -**Restart, fix\_modify, output, run start/stop, minimize info:** - -No information about this fix is written to :doc:`binary restart files `. - -The :doc:`fix\_modify ` *energy* option is supported by this -fix to add the energy of interaction between atoms and each wall to -the system's potential energy as part of :doc:`thermodynamic output `. - -The :doc:`fix\_modify ` *virial* option is supported by this -fix to add the contribution due to the interaction between -atoms and each wall to the system's virial as part of :doc:`thermodynamic output `. The default is *virial no* - -The :doc:`fix\_modify ` *respa* option is supported by this -fix. This allows to set at which level of the :doc:`r-RESPA ` -integrator the fix is adding its forces. Default is the outermost level. - -This fix computes a global scalar energy and a global vector of -forces, which can be accessed by various :doc:`output commands `. Note that the scalar energy is the sum -of interactions with all defined walls. If you want the energy on a -per-wall basis, you need to use multiple fix wall commands. The -length of the vector is equal to the number of walls defined by the -fix. Each vector value is the normal force on a specific wall. Note -that an outward force on a wall will be a negative value for *lo* -walls and a positive value for *hi* walls. The scalar and vector -values calculated by this fix are "extensive". - -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. - -The forces due to this fix are imposed during an energy minimization, -invoked by the :doc:`minimize ` command. - -.. note:: - - If you want the atom/wall interaction energy to be included in - the total potential energy of the system (the quantity being - minimized), you MUST enable the :doc:`fix\_modify ` *energy* - option for this fix. - - ----------- - - -Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are -functionally the same as the corresponding style without the suffix. -They have been optimized to run faster, depending on your available -hardware, as discussed on the :doc:`Speed packages ` doc -page. The accelerated styles take the same arguments and should -produce the same results, except for round-off and precision issues. - -These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, -USER-OMP and OPT packages, respectively. They are only enabled if -LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. - -You can specify the accelerated styles explicitly in your input script -by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the -:doc:`suffix ` command in your input script. - -See the :doc:`Speed packages ` doc page for more -instructions on how to use the accelerated styles effectively. - - ----------- - - -Restrictions -"""""""""""" - none - -Related commands -"""""""""""""""" - -:doc:`fix wall/reflect `, -:doc:`fix wall/gran `, -:doc:`fix wall/region ` - -Default -""""""" - -The option defaults units = lattice, fld = no, and pbc = no. - - ----------- - - -.. _Magda: - - - -**(Magda)** Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985); -erratum in JCP 84, 2901 (1986). - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/improper_fourier.rst b/doc/rst/improper_fourier.rst index 46621b03c7..227b02d275 100644 --- a/doc/rst/improper_fourier.rst +++ b/doc/rst/improper_fourier.rst @@ -21,7 +21,7 @@ Examples .. parsed-literal:: improper_style fourier - improper_coeff 1 100.0 180.0 + improper_coeff 1 100.0 0.0 1.0 0.5 1 Description """"""""""" @@ -31,13 +31,13 @@ The *fourier* improper style uses the following potential: .. image:: Eqs/improper_fourier.jpg :align: center -where K is the force constant and omega is the angle between the IL -axis and the IJK plane: +where K is the force constant, C0, C1, C2 are dimensionless coefficients, +and omega is the angle between the IL axis and the IJK plane: .. image:: JPG/umbrella.jpg :align: center -If all parameter (see bellow) is not zero, the all the three possible angles will taken in account. +If all parameter (see below) is not zero, the all the three possible angles will taken in account. The following coefficients must be defined for each improper type via the :doc:`improper\_coeff ` command as in the example @@ -46,10 +46,10 @@ above, or in the data file or restart files read by the commands: * K (energy) -* C0 (real) -* C1 (real) -* C2 (real) -* all (integer >= 0) +* C0 (unitless) +* C1 (unitless) +* C2 (unitless) +* all (0 or 1, optional) ---------- diff --git a/doc/rst/kspace_style.rst b/doc/rst/kspace_style.rst index 0537f0cdf8..b5c649a885 100644 --- a/doc/rst/kspace_style.rst +++ b/doc/rst/kspace_style.rst @@ -131,10 +131,10 @@ used without a cutoff, i.e. they become full long-range potentials. The *ewald/disp* style can also be used with point-dipoles, see :ref:`(Toukmaji) `. -The *ewald/dipole* style adds long-range standard Ewald summations +The *ewald/dipole* style adds long-range standard Ewald summations for dipole-dipole interactions, see :ref:`(Toukmaji) `. -The *ewald/dipole/spin* style adds long-range standard Ewald +The *ewald/dipole/spin* style adds long-range standard Ewald summations for magnetic dipole-dipole interactions between magnetic spins. @@ -159,10 +159,10 @@ The optional *smallq* argument defines the cutoff for the absolute charge value which determines whether a particle is considered charged or not. Its default value is 1.0e-5. -The *pppm/dipole* style invokes a particle-particle particle-mesh solver +The *pppm/dipole* style invokes a particle-particle particle-mesh solver for dipole-dipole interactions, following the method of :ref:`(Cerda) `. -The *pppm/dipole/spin* style invokes a particle-particle particle-mesh solver +The *pppm/dipole/spin* style invokes a particle-particle particle-mesh solver for magnetic dipole-dipole interactions between magnetic spins. The *pppm/tip4p* style is identical to the *pppm* style except that it diff --git a/doc/rst/min_modify.rst b/doc/rst/min_modify.rst index 8ef9b238e3..6b25a1d32d 100644 --- a/doc/rst/min_modify.rst +++ b/doc/rst/min_modify.rst @@ -15,11 +15,15 @@ Syntax .. parsed-literal:: - keyword = *dmax* or *line* or *alpha_damp* or *discrete_factor* + keyword = *dmax* or *line* or *norm* or *alpha_damp* or *discrete_factor* *dmax* value = max max = maximum distance for line search to move (distance units) - *line* value = *backtrack* or *quadratic* or *forcezero* - backtrack,quadratic,forcezero = style of linesearch to use + *line* value = *backtrack* or *quadratic* or *forcezero* or *spin_cubic* or *spin_none* + backtrack,quadratic,forcezero,spin_cubic,spin_none = style of linesearch to use + *norm* value = *two* or *max* + two = Euclidean two-norm (length of 3N vector) + inf = max force component across all 3-vectors + max = max force norm across all 3-vectors *alpha_damp* value = damping damping = fictitious Gilbert damping for spin minimization (adim) *discrete_factor* value = factor @@ -77,20 +81,59 @@ difference of two large values (energy before and energy after) and that difference may be smaller than machine epsilon even if atoms could move in the gradient direction to reduce forces further. +The choice of a norm can be modified for the min styles *cg*\ , *sd*\ , +*quickmin*\ , *fire*\ , *spin*\ , *spin/cg* and *spin/lbfgs* using +the *norm* keyword. +The default *two* norm computes the 2-norm (Euclidean length) of the +global force vector: + +.. image:: Eqs/norm_two.jpg + :align: center + +The *max* norm computes the length of the 3-vector force +for each atom (2-norm), and takes the maximum value of those across +all atoms + +.. image:: Eqs/norm_max.jpg + :align: center + +The *inf* norm takes the maximum component across the forces of +all atoms in the system: + +.. image:: Eqs/norm_inf.jpg + :align: center + +For the min styles *spin*\ , *spin/cg* and *spin/lbfgs*\ , the force +norm is replaced by the spin-torque norm. + Keywords *alpha\_damp* and *discrete\_factor* only make sense when -a :doc:`min\_spin ` command is declared. +a :doc:`min\_spin ` command is declared. Keyword *alpha\_damp* defines an analog of a magnetic Gilbert damping. It defines a relaxation rate toward an equilibrium for -a given magnetic system. +a given magnetic system. Keyword *discrete\_factor* defines a discretization factor for the -adaptive timestep used in the *spin* minimization. +adaptive timestep used in the *spin* minimization. See :doc:`min\_spin ` for more information about those -quantities. -Default values are *alpha\_damp* = 1.0 and *discrete\_factor* = 10.0. +quantities. + +The choice of a line search algorithm for the *spin/cg* and +*spin/lbfgs* styles can be specified via the *line* keyword. +The *spin\_cubic* and *spin\_none* only make sense when one of those +two minimization styles is declared. +The *spin\_cubic* performs the line search based on a cubic interpolation +of the energy along the search direction. The *spin\_none* keyword +deactivates the line search procedure. +The *spin\_none* is a default value for *line* keyword for both *spin/lbfgs* +and *spin/cg*\ . Convergence of *spin/lbfgs* can be more robust if +*spin\_cubic* line search is used. Restrictions """""""""""" - none + + +For magnetic GNEB calculations, only *spin\_none* value for *line* keyword can be used +when styles *spin/cg* and *spin/lbfgs* are employed. +See :doc:`neb/spin ` for more explanation. Related commands """""""""""""""" @@ -100,7 +143,11 @@ Related commands Default """"""" -The option defaults are dmax = 0.1 and line = quadratic. +The option defaults are dmax = 0.1, line = quadratic and norm = two. + +For the *spin*\ , *spin/cg* and *spin/lbfgs* styles, the +option defaults are alpha\_damp = 1.0, discrete\_factor = 10.0, +line = spin\_none, and norm = euclidean. .. _lws: http://lammps.sandia.gov diff --git a/doc/rst/min_spin.rst b/doc/rst/min_spin.rst index a49cb3cdb4..1535a1067f 100644 --- a/doc/rst/min_spin.rst +++ b/doc/rst/min_spin.rst @@ -3,13 +3,21 @@ min\_style spin command ======================= +min\_style spin/cg command +========================== + +min\_style spin/lbfgs command +============================= + Syntax """""" .. parsed-literal:: - min_style spin + min_style spin + min_style spin/cg + min_style spin/lbfgs Examples """""""" @@ -17,7 +25,8 @@ Examples .. parsed-literal:: - min_style spin + min_style spin/lbfgs + min_modify line spin_cubic discrete_factor 10.0 Description """"""""""" @@ -33,12 +42,12 @@ timestep, according to: with lambda a damping coefficient (similar to a Gilbert damping). -Lambda can be defined by setting the *alpha\_damp* keyword with the +Lambda can be defined by setting the *alpha\_damp* keyword with the :doc:`min\_modify ` command. The minimization procedure solves this equation using an -adaptive timestep. The value of this timestep is defined -by the largest precession frequency that has to be solved in the +adaptive timestep. The value of this timestep is defined +by the largest precession frequency that has to be solved in the system: .. image:: Eqs/min_spin_timestep.jpg @@ -48,16 +57,47 @@ with *\|omega\|\_\ *max*\ * the norm of the largest precession frequency in the system (across all processes, and across all replicas if a spin/neb calculation is performed). -Kappa defines a discretization factor *discrete\_factor* for the -definition of this timestep. +Kappa defines a discretization factor *discrete\_factor* for the +definition of this timestep. *discrete\_factor* can be defined with the :doc:`min\_modify ` command. +Style *spin/cg* defines an orthogonal spin optimization +(OSO) combined to a conjugate gradient (CG) algorithm. +The :doc:`min\_modify ` command can be used to +couple the *spin/cg* to a line search procedure, and to modify the +discretization factor *discrete\_factor*. +By default, style *spin/cg* does not employ the line search procedure +and uses the adaptive time-step technique in the same way as style *spin*\ . + +Style *spin/lbfgs* defines an orthogonal spin optimization +(OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno +(L-BFGS) algorithm. +By default, style *spin/lbfgs* does not employ line search procedure. +If the line search procedure is not used then the discrete factor defines +the maximum root mean squared rotation angle of spins by equation *pi/(5\*Kappa)*. +The default value for Kappa is 10. +The *spin\_cubic* line search can improve the convergence of the +*spin/lbfgs* algorithm. + +The :doc:`min\_modify ` command can be used to +activate the line search procedure, and to modify the +discretization factor *discrete\_factor*. + +For more information about styles *spin/cg* and *spin/lbfgs*\ , +see their implementation reported in :ref:`(Ivanov) `. + .. note:: - The *spin* style replaces the force tolerance by a torque + All the *spin* styles replace the force tolerance by a torque tolerance. See :doc:`minimize ` for more explanation. +.. note:: + + The *spin/cg* and *spin/lbfgs* styles can be used + for magnetic NEB calculations only if the line search procedure + is deactivated. See :doc:`neb/spin ` for more explanation. + Restrictions """""""""""" @@ -68,14 +108,24 @@ freedom for a frozen lattice configuration. Related commands """""""""""""""" -:doc:`min\_style `, :doc:`minimize `, +:doc:`min\_style `, :doc:`minimize `, :doc:`min\_modify ` Default """"""" -The option defaults are *alpha\_damp* = 1.0 and *discrete\_factor* = -10.0. +The option defaults are *alpha\_damp* = 1.0, *discrete\_factor* = +10.0, *line* = spin\_none and *norm* = euclidean. + + +---------- + + +.. _Ivanov1: + + + +**(Ivanov)** Ivanov, Uzdin, Jonsson. arXiv preprint arXiv:1904.02669, (2019). .. _lws: http://lammps.sandia.gov diff --git a/doc/rst/min_style.rst b/doc/rst/min_style.rst index faf42a20e6..91accc7967 100644 --- a/doc/rst/min_style.rst +++ b/doc/rst/min_style.rst @@ -11,7 +11,7 @@ Syntax min_style style -* style = *cg* or *hftn* or *sd* or *quickmin* or *fire* or *spin* +* style = *cg* or *hftn* or *sd* or *quickmin* or *fire* or *spin* or *spin/cg* or *spin/lbfgs* Examples """""""" @@ -67,13 +67,27 @@ the velocity non-parallel to the current force vector. The velocity of each atom is initialized to 0.0 by this style, at the beginning of a minimization. -Style *spin* is a damped spin dynamics with an adaptive +Style *spin* is a damped spin dynamics with an adaptive timestep. -See the :doc:`min/spin ` doc page for more information. + +Style *spin/cg* uses an orthogonal spin optimization (OSO) +combined to a conjugate gradient (CG) approach to minimize spin +configurations. + +Style *spin/lbfgs* uses an orthogonal spin optimization (OSO) +combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno +(LBFGS) approach to minimize spin configurations. + +See the :doc:`min/spin ` doc page for more information +about the *spin*\ , *spin/cg* and *spin/lbfgs* styles. Either the *quickmin* and *fire* styles are useful in the context of nudged elastic band (NEB) calculations via the :doc:`neb ` command. +Either the *spin*\ , *spin/cg* and *spin/lbfgs* styles are useful +in the context of magnetic geodesic nudged elastic band (GNEB) calculations +via the :doc:`neb/spin ` command. + .. note:: The damped dynamic minimizers use whatever timestep you have @@ -83,9 +97,36 @@ nudged elastic band (NEB) calculations via the :doc:`neb ` command. .. note:: - The *quickmin*\ , *fire*\ , and *hftn* styles do not yet support the - use of the :doc:`fix box/relax ` command or minimizations - involving the electron radius in :doc:`eFF ` models. + The *quickmin*\ , *fire*\ , *hftn*\ , and *cg/kk* styles do not yet + support the use of the :doc:`fix box/relax ` command or + minimizations involving the electron radius in :doc:`eFF ` + models. + + +---------- + + +Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the :doc:`Speed packages ` doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the +:doc:`suffix ` command in your input script. + +See the :doc:`Speed packages ` doc page for more +instructions on how to use the accelerated styles effectively. + + +---------- + Restrictions """""""""""" diff --git a/doc/rst/minimize.rst b/doc/rst/minimize.rst index 5365987b0c..668759401e 100644 --- a/doc/rst/minimize.rst +++ b/doc/rst/minimize.rst @@ -3,6 +3,9 @@ minimize command ================ +minimize/kk command +=================== + Syntax """""" @@ -112,12 +115,13 @@ The minimization procedure stops if any of several criteria are met: .. note:: - the :doc:`minimization style ` *spin* replaces + the :doc:`minimization style ` *spin*\ , + *spin/cg*\ , and *spin/lbfgs* replace the force tolerance *ftol* by a torque tolerance. - The minimization procedure stops if the 2-norm (length) of the - global torque vector (defined as the cross product between the - spins and their precession vectors omega) is less than *ftol*\ , - or if any of the other criteria are met. + The minimization procedure stops if the 2-norm (length) of the torque vector on atom + (defined as the cross product between the + atomic spin and its precession vectors omega) is less than *ftol*\ , + or if any of the other criteria are met. Torque have the same units as the energy. .. note:: @@ -277,6 +281,28 @@ that can be used include: ---------- +Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the :doc:`Speed packages ` doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the +:doc:`suffix ` command in your input script. + +See the :doc:`Speed packages ` doc page for more +instructions on how to use the accelerated styles effectively. + + +---------- + + Restrictions """""""""""" diff --git a/doc/rst/neb_spin.rst b/doc/rst/neb_spin.rst index 7956c51d13..161348e97c 100644 --- a/doc/rst/neb_spin.rst +++ b/doc/rst/neb_spin.rst @@ -52,7 +52,7 @@ and last are the end points of the transition path. GNEB is a method for finding both the spin configurations and height of the energy barrier associated with a transition state, e.g. spins to perform a collective rotation from one energy basin to -another. +another. The implementation in LAMMPS follows the discussion in the following paper: :ref:`(BessarabA) `. @@ -67,34 +67,34 @@ doc page for further discussion. .. note:: - As explained below, a GNEB calculation performs a damped dynamics - minimization across all the replicas. The :doc:`spin ` - style minimizer has to be defined in your input script. + As explained below, a GNEB calculation performs a + minimization across all the replicas. One of the :doc:`spin ` + style minimizers has to be defined in your input script. When a GNEB calculation is performed, it is assumed that each replica is running the same system, though LAMMPS does not check for this. -I.e. the simulation domain, the number of magnetic atoms, the -interaction potentials, and the starting configuration when the neb +I.e. the simulation domain, the number of magnetic atoms, the +interaction potentials, and the starting configuration when the neb command is issued should be the same for every replica. In a GNEB calculation each replica is connected to other replicas by -inter-replica nudging forces. These forces are imposed by the :doc:`fix neb/spin ` command, which must be used in conjunction -with the neb command. +inter-replica nudging forces. These forces are imposed by the :doc:`fix neb/spin ` command, which must be used in conjunction +with the neb command. The group used to define the fix neb/spin command defines the -GNEB magnetic atoms which are the only ones that inter-replica springs -are applied to. +GNEB magnetic atoms which are the only ones that inter-replica springs +are applied to. If the group does not include all magnetic atoms, then non-GNEB -magnetic atoms have no inter-replica springs and the torques they feel -and their precession motion is computed in the usual way due only -to other magnetic atoms within their replica. -Conceptually, the non-GNEB atoms provide a background force field for -the GNEB atoms. -Their magnetic spins can be allowed to evolve during the GNEB +magnetic atoms have no inter-replica springs and the torques they feel +and their precession motion is computed in the usual way due only +to other magnetic atoms within their replica. +Conceptually, the non-GNEB atoms provide a background force field for +the GNEB atoms. +Their magnetic spins can be allowed to evolve during the GNEB minimization procedure. The initial spin configuration for each of the replicas can be specified in different manners via the *file-style* setting, as -discussed below. Only atomic spins whose initial coordinates should +discussed below. Only atomic spins whose initial coordinates should differ from the current configuration need to be specified. Conceptually, the initial and final configurations for the first @@ -115,25 +115,25 @@ closer to the MEP and read them in. For a *file-style* setting of *final*\ , a filename is specified which -contains atomic and spin coordinates for zero or more atoms, in the -format described below. -For each atom that appears in the file, the new coordinates are -assigned to that atom in the final replica. Each intermediate replica -also assigns a new spin to that atom in an interpolated manner. -This is done by using the current direction of the spin at the starting -point and the read-in direction as the final point. -The "angular distance" between them is calculated, and the new direction +contains atomic and spin coordinates for zero or more atoms, in the +format described below. +For each atom that appears in the file, the new coordinates are +assigned to that atom in the final replica. Each intermediate replica +also assigns a new spin to that atom in an interpolated manner. +This is done by using the current direction of the spin at the starting +point and the read-in direction as the final point. +The "angular distance" between them is calculated, and the new direction is assigned to be a fraction of the angular distance. .. note:: - The "angular distance" between the starting and final point is - evaluated in the geodesic sense, as described in + The "angular distance" between the starting and final point is + evaluated in the geodesic sense, as described in :ref:`(BessarabA) `. .. note:: - The angular interpolation between the starting and final point + The angular interpolation between the starting and final point is achieved using Rodrigues formula: .. image:: Eqs/neb_spin_rodrigues_formula.jpg @@ -145,7 +145,7 @@ omega\_i\^nu is a rotation angle defined as: .. image:: Eqs/neb_spin_angle.jpg :align: center -with nu the image number, Q the total number of images, and +with nu the image number, Q the total number of images, and omega\_i the total rotation between the initial and final spins. k\_i defines a rotation axis such as: @@ -155,16 +155,16 @@ k\_i defines a rotation axis such as: if the initial and final spins are not aligned. If the initial and final spins are aligned, then their cross product is null, and the expression above does not apply. -If they point toward the same direction, the intermediate images +If they point toward the same direction, the intermediate images conserve the same orientation. If the initial and final spins are aligned, but point toward opposite directions, an arbitrary rotation vector belonging to -the plane perpendicular to initial and final spins is chosen. +the plane perpendicular to initial and final spins is chosen. In this case, a warning message is displayed. For a *file-style* setting of *each*\ , a filename is specified which is -assumed to be unique to each replica. -See the :doc:`neb ` documentation page for more information about this +assumed to be unique to each replica. +See the :doc:`neb ` documentation page for more information about this option. For a *file-style* setting of *none*\ , no filename is specified. Each @@ -190,9 +190,10 @@ that a long calculation can be restarted if needed. A NEB calculation proceeds in two stages, each of which is a -minimization procedure, performed via damped dynamics. To enable -this, you must first define a damped spin dynamics -:doc:`min\_style `, using the *spin* style (see +minimization procedure. To enable +this, you must first define a +:doc:`min\_style `, using either the *spin*\ , +*spin/cg*\ , or *spin/lbfgs* style (see :doc:`min\_spin ` for more information). The other styles cannot be used, since they relax the lattice degrees of freedom instead of the spins. @@ -215,9 +216,9 @@ damped dynamics is like a single timestep in a dynamics replica and its normalized distance along the reaction path (reaction coordinate RD) will be printed to the screen and log file every *Nevery* timesteps. The RD is 0 and 1 for the first and last replica. -For intermediate replicas, it is the cumulative angular distance -(normalized by the total cumulative angular distance) between adjacent -replicas, where "distance" is defined as the length of the 3N-vector of +For intermediate replicas, it is the cumulative angular distance +(normalized by the total cumulative angular distance) between adjacent +replicas, where "distance" is defined as the length of the 3N-vector of the geodesic distances in spin coordinates, with N the number of GNEB spins involved (see equation (13) in :ref:`(BessarabA) `). These outputs allow you to monitor NEB's progress in @@ -227,11 +228,11 @@ of *Nevery*\ . In the first stage of GNEB, the set of replicas should converge toward a minimum energy path (MEP) of conformational states that transition over a barrier. The MEP for a transition is defined as a sequence of -3N-dimensional spin states, each of which has a potential energy -gradient parallel to the MEP itself. -The configuration of highest energy along a MEP corresponds to a saddle -point. The replica states will also be roughly equally spaced along -the MEP due to the inter-replica nudging force added by the +3N-dimensional spin states, each of which has a potential energy +gradient parallel to the MEP itself. +The configuration of highest energy along a MEP corresponds to a saddle +point. The replica states will also be roughly equally spaced along +the MEP due to the inter-replica nudging force added by the :doc:`fix neb ` command. In the second stage of GNEB, the replica with the highest energy is @@ -254,8 +255,8 @@ profile of the transition along the MEP. An atom map must be defined which it is not by default for :doc:`atom\_style atomic ` problems. The :doc:`atom\_modify map ` command can be used to do this. -An initial value can be defined for the timestep. Although, the *spin* -minimization algorithm is an adaptive timestep methodology, so that +An initial value can be defined for the timestep. Although, the *spin* +minimization algorithm is an adaptive timestep methodology, so that this timestep is likely to evolve during the calculation. The minimizers in LAMMPS operate on all spins in your system, even @@ -282,7 +283,7 @@ lines contain the following information: ... IDN gN yN zN sxN syN szN -The fields are the atom ID, the norm of the associated magnetic spin, +The fields are the atom ID, the norm of the associated magnetic spin, followed by the *x,y,z* coordinates and the *sx,sy,sz* spin coordinates. The lines can be listed in any order. Additional trailing information on the line is OK, such as a comment. @@ -316,22 +317,22 @@ reaction coordinate and potential energy of each replica. The "maximum torque per replica" is the two-norm of the 3N-length vector given by the cross product of a spin by its -precession vector omega, in each replica, maximized across replicas, +precession vector omega, in each replica, maximized across replicas, which is what the *ttol* setting is checking against. In this case, N is all the atoms in each replica. The "maximum torque per atom" is the maximum torque component of any atom in any replica. The potential -gradients are the two-norm of the 3N-length magnetic precession vector -solely due to the interaction potential i.e. without adding in -inter-replica forces, and projected along the path tangent (as detailed +gradients are the two-norm of the 3N-length magnetic precession vector +solely due to the interaction potential i.e. without adding in +inter-replica forces, and projected along the path tangent (as detailed in Appendix D of :ref:`(BessarabA) `). The "reaction coordinate" (RD) for each replica is the two-norm of the 3N-length vector of geodesic distances between its spins and the preceding -replica's spins (see equation (13) of :ref:`(BessarabA) `), added to -the RD of the preceding replica. The RD of the first replica RD1 = 0.0; -the RD of the final replica RDN = RDT, the total reaction coordinate. -The normalized RDs are divided by RDT, so that they form a monotonically -increasing sequence from zero to one. When computing RD, N only includes +replica's spins (see equation (13) of :ref:`(BessarabA) `), added to +the RD of the preceding replica. The RD of the first replica RD1 = 0.0; +the RD of the final replica RDN = RDT, the total reaction coordinate. +The normalized RDs are divided by RDT, so that they form a monotonically +increasing sequence from zero to one. When computing RD, N only includes the spins being operated on by the fix neb/spin command. The forward (reverse) energy barrier is the potential energy of the @@ -339,12 +340,12 @@ highest replica minus the energy of the first (last) replica. Supplementary information for all replicas can be printed out to the screen and master log.lammps file by adding the verbose keyword. This -information include the following. -The "GradVidottan" are the projections of the potential gradient for -the replica i on its tangent vector (as detailed in Appendix D of +information include the following. +The "GradVidottan" are the projections of the potential gradient for +the replica i on its tangent vector (as detailed in Appendix D of :ref:`(BessarabA) `). -The "DNi" are the non normalized geodesic distances (see equation (13) -of :ref:`(BessarabA) `), between a replica i and the next replica +The "DNi" are the non normalized geodesic distances (see equation (13) +of :ref:`(BessarabA) `), between a replica i and the next replica i+1. For the last replica, this distance is not defined and a "NAN" value is the corresponding output. @@ -372,7 +373,7 @@ restart the calculation from an intermediate point with altered parameters. A c file script in provided in the tool/spin/interpolate\_gneb -directory, that interpolates the MEP given the information provided +directory, that interpolates the MEP given the information provided by the verbose output option (as detailed in Appendix D of :ref:`(BessarabA) `). @@ -388,6 +389,9 @@ This command can only be used if LAMMPS was built with the SPIN package. See the :doc:`Build package ` doc page for more info. +For magnetic GNEB calculations, only *spin\_none* value for *line* keyword can be used +when styles *spin/cg* and *spin/lbfgs* are employed. + ---------- diff --git a/doc/rst/package.rst b/doc/rst/package.rst index 4bc2ef429c..804b2e126e 100644 --- a/doc/rst/package.rst +++ b/doc/rst/package.rst @@ -441,113 +441,113 @@ processes/threads used for LAMMPS. ---------- -The *kokkos* style invokes settings associated with the use of the +The *kokkos* style invokes settings associated with the use of the KOKKOS package. -All of the settings are optional keyword/value pairs. Each has a default +All of the settings are optional keyword/value pairs. Each has a default value as listed below. -The *neigh* keyword determines how neighbor lists are built. A value of -*half* uses a thread-safe variant of half-neighbor lists, the same as -used by most pair styles in LAMMPS, which is the default when running on +The *neigh* keyword determines how neighbor lists are built. A value of +*half* uses a thread-safe variant of half-neighbor lists, the same as +used by most pair styles in LAMMPS, which is the default when running on CPUs (i.e. the Kokkos CUDA back end is not enabled). -A value of *full* uses a full neighbor lists and is the default when -running on GPUs. This performs twice as much computation as the *half* -option, however that is often a win because it is thread-safe and -doesn't require atomic operations in the calculation of pair forces. For -that reason, *full* is the default setting for GPUs. However, when -running on CPUs, a *half* neighbor list is the default because it are -often faster, just as it is for non-accelerated pair styles. Similarly, -the *neigh/qeq* keyword determines how neighbor lists are built for :doc:`fix qeq/reax/kk `. If not explicitly set, the value of +A value of *full* uses a full neighbor lists and is the default when +running on GPUs. This performs twice as much computation as the *half* +option, however that is often a win because it is thread-safe and +doesn't require atomic operations in the calculation of pair forces. For +that reason, *full* is the default setting for GPUs. However, when +running on CPUs, a *half* neighbor list is the default because it are +often faster, just as it is for non-accelerated pair styles. Similarly, +the *neigh/qeq* keyword determines how neighbor lists are built for :doc:`fix qeq/reax/kk `. If not explicitly set, the value of *neigh/qeq* will match *neigh*\ . -If the *neigh/thread* keyword is set to *off*\ , then the KOKKOS package -threads only over atoms. However, for small systems, this may not expose -enough parallelism to keep a GPU busy. When this keyword is set to *on*\ , -the KOKKOS package threads over both atoms and neighbors of atoms. When -using *neigh/thread* *on*\ , a full neighbor list must also be used. Using -*neigh/thread* *on* may be slower for large systems, so this this option -is turned on by default only when there are 16K atoms or less owned by -an MPI rank and when using a full neighbor list. Not all KOKKOS-enabled -potentials support this keyword yet, and only thread over atoms. Many -simple pair-wise potentials such as Lennard-Jones do support threading +If the *neigh/thread* keyword is set to *off*\ , then the KOKKOS package +threads only over atoms. However, for small systems, this may not expose +enough parallelism to keep a GPU busy. When this keyword is set to *on*\ , +the KOKKOS package threads over both atoms and neighbors of atoms. When +using *neigh/thread* *on*\ , a full neighbor list must also be used. Using +*neigh/thread* *on* may be slower for large systems, so this this option +is turned on by default only when there are 16K atoms or less owned by +an MPI rank and when using a full neighbor list. Not all KOKKOS-enabled +potentials support this keyword yet, and only thread over atoms. Many +simple pair-wise potentials such as Lennard-Jones do support threading over both atoms and neighbors. -The *newton* keyword sets the Newton flags for pairwise and bonded -interactions to *off* or *on*\ , the same as the :doc:`newton ` -command allows. The default for GPUs is *off* because this will almost -always give better performance for the KOKKOS package. This means more -computation is done, but less communication. However, when running on -CPUs a value of *on* is the default since it can often be faster, just +The *newton* keyword sets the Newton flags for pairwise and bonded +interactions to *off* or *on*\ , the same as the :doc:`newton ` +command allows. The default for GPUs is *off* because this will almost +always give better performance for the KOKKOS package. This means more +computation is done, but less communication. However, when running on +CPUs a value of *on* is the default since it can often be faster, just as it is for non-accelerated pair styles -The *binsize* keyword sets the size of bins used to bin atoms in -neighbor list builds. The same value can be set by the :doc:`neigh\_modify binsize ` command. Making it an option in the package -kokkos command allows it to be set from the command line. The default -value for CPUs is 0.0, which means the LAMMPS default will be used, -which is bins = 1/2 the size of the pairwise cutoff + neighbor skin -distance. This is fine when neighbor lists are built on the CPU. For GPU -builds, a 2x larger binsize equal to the pairwise cutoff + neighbor skin -is often faster, which is the default. Note that if you use a -longer-than-usual pairwise cutoff, e.g. to allow for a smaller fraction -of KSpace work with a :doc:`long-range Coulombic solver ` -because the GPU is faster at performing pairwise interactions, then this -rule of thumb may give too large a binsize and the default should be +The *binsize* keyword sets the size of bins used to bin atoms in +neighbor list builds. The same value can be set by the :doc:`neigh\_modify binsize ` command. Making it an option in the package +kokkos command allows it to be set from the command line. The default +value for CPUs is 0.0, which means the LAMMPS default will be used, +which is bins = 1/2 the size of the pairwise cutoff + neighbor skin +distance. This is fine when neighbor lists are built on the CPU. For GPU +builds, a 2x larger binsize equal to the pairwise cutoff + neighbor skin +is often faster, which is the default. Note that if you use a +longer-than-usual pairwise cutoff, e.g. to allow for a smaller fraction +of KSpace work with a :doc:`long-range Coulombic solver ` +because the GPU is faster at performing pairwise interactions, then this +rule of thumb may give too large a binsize and the default should be overridden with a smaller value. -The *comm* and *comm/exchange* and *comm/forward* and *comm/reverse* -keywords determine whether the host or device performs the packing and -unpacking of data when communicating per-atom data between processors. -"Exchange" communication happens only on timesteps that neighbor lists -are rebuilt. The data is only for atoms that migrate to new processors. -"Forward" communication happens every timestep. "Reverse" communication -happens every timestep if the *newton* option is on. The data is for -atom coordinates and any other atom properties that needs to be updated +The *comm* and *comm/exchange* and *comm/forward* and *comm/reverse* +keywords determine whether the host or device performs the packing and +unpacking of data when communicating per-atom data between processors. +"Exchange" communication happens only on timesteps that neighbor lists +are rebuilt. The data is only for atoms that migrate to new processors. +"Forward" communication happens every timestep. "Reverse" communication +happens every timestep if the *newton* option is on. The data is for +atom coordinates and any other atom properties that needs to be updated for ghost atoms owned by each processor. -The *comm* keyword is simply a short-cut to set the same value for both +The *comm* keyword is simply a short-cut to set the same value for both the *comm/exchange* and *comm/forward* and *comm/reverse* keywords. -The value options for all 3 keywords are *no* or *host* or *device*\ . A -value of *no* means to use the standard non-KOKKOS method of -packing/unpacking data for the communication. A value of *host* means to -use the host, typically a multi-core CPU, and perform the -packing/unpacking in parallel with threads. A value of *device* means to -use the device, typically a GPU, to perform the packing/unpacking +The value options for all 3 keywords are *no* or *host* or *device*\ . A +value of *no* means to use the standard non-KOKKOS method of +packing/unpacking data for the communication. A value of *host* means to +use the host, typically a multi-core CPU, and perform the +packing/unpacking in parallel with threads. A value of *device* means to +use the device, typically a GPU, to perform the packing/unpacking operation. -The optimal choice for these keywords depends on the input script and -the hardware used. The *no* value is useful for verifying that the -Kokkos-based *host* and *device* values are working correctly. It is the +The optimal choice for these keywords depends on the input script and +the hardware used. The *no* value is useful for verifying that the +Kokkos-based *host* and *device* values are working correctly. It is the default when running on CPUs since it is usually the fastest. -When running on CPUs or Xeon Phi, the *host* and *device* values work -identically. When using GPUs, the *device* value is the default since it -will typically be optimal if all of your styles used in your input -script are supported by the KOKKOS package. In this case data can stay -on the GPU for many timesteps without being moved between the host and -GPU, if you use the *device* value. If your script uses styles (e.g. -fixes) which are not yet supported by the KOKKOS package, then data has -to be move between the host and device anyway, so it is typically faster -to let the host handle communication, by using the *host* value. Using -*host* instead of *no* will enable use of multiple threads to -pack/unpack communicated data. When running small systems on a GPU, -performing the exchange pack/unpack on the host CPU can give speedup +When running on CPUs or Xeon Phi, the *host* and *device* values work +identically. When using GPUs, the *device* value is the default since it +will typically be optimal if all of your styles used in your input +script are supported by the KOKKOS package. In this case data can stay +on the GPU for many timesteps without being moved between the host and +GPU, if you use the *device* value. If your script uses styles (e.g. +fixes) which are not yet supported by the KOKKOS package, then data has +to be move between the host and device anyway, so it is typically faster +to let the host handle communication, by using the *host* value. Using +*host* instead of *no* will enable use of multiple threads to +pack/unpack communicated data. When running small systems on a GPU, +performing the exchange pack/unpack on the host CPU can give speedup since it reduces the number of CUDA kernel launches. -The *cuda/aware* keyword chooses whether CUDA-aware MPI will be used. When -this keyword is set to *on*\ , buffers in GPU memory are passed directly -through MPI send/receive calls. This reduces overhead of first copying -the data to the host CPU. However CUDA-aware MPI is not supported on all -systems, which can lead to segmentation faults and would require using a -value of *off*\ . If LAMMPS can safely detect that CUDA-aware MPI is not -available (currently only possible with OpenMPI v2.0.0 or later), then -the *cuda/aware* keyword is automatically set to *off* by default. When -the *cuda/aware* keyword is set to *off* while any of the *comm* -keywords are set to *device*\ , the value for these *comm* keywords will -be automatically changed to *host*\ . This setting has no effect if not -running on GPUs. CUDA-aware MPI is available for OpenMPI 1.8 (or later +The *cuda/aware* keyword chooses whether CUDA-aware MPI will be used. When +this keyword is set to *on*\ , buffers in GPU memory are passed directly +through MPI send/receive calls. This reduces overhead of first copying +the data to the host CPU. However CUDA-aware MPI is not supported on all +systems, which can lead to segmentation faults and would require using a +value of *off*\ . If LAMMPS can safely detect that CUDA-aware MPI is not +available (currently only possible with OpenMPI v2.0.0 or later), then +the *cuda/aware* keyword is automatically set to *off* by default. When +the *cuda/aware* keyword is set to *off* while any of the *comm* +keywords are set to *device*\ , the value for these *comm* keywords will +be automatically changed to *host*\ . This setting has no effect if not +running on GPUs. CUDA-aware MPI is available for OpenMPI 1.8 (or later versions), Mvapich2 1.9 (or later) when the "MV2\_USE\_CUDA" environment variable is set to "1", CrayMPI, and IBM Spectrum MPI when the "-gpu" flag is used. @@ -665,16 +665,16 @@ Phi co-processor support. These settings are made automatically if the not used, you must invoke the package intel command in your input script or via the "-pk intel" :doc:`command-line switch `. -For the KOKKOS package, the option defaults for GPUs are neigh = full, -neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default -value, comm = device, cuda/aware = on. When LAMMPS can safely detect -that CUDA-aware MPI is not available, the default value of cuda/aware -becomes "off". For CPUs or Xeon Phis, the option defaults are neigh = -half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. The -option neigh/thread = on when there are 16K atoms or less on an MPI -rank, otherwise it is "off". These settings are made automatically by -the required "-k on" :doc:`command-line switch `. You can -change them by using the package kokkos command in your input script or +For the KOKKOS package, the option defaults for GPUs are neigh = full, +neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default +value, comm = device, cuda/aware = on. When LAMMPS can safely detect +that CUDA-aware MPI is not available, the default value of cuda/aware +becomes "off". For CPUs or Xeon Phis, the option defaults are neigh = +half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. The +option neigh/thread = on when there are 16K atoms or less on an MPI +rank, otherwise it is "off". These settings are made automatically by +the required "-k on" :doc:`command-line switch `. You can +change them by using the package kokkos command in your input script or via the :doc:`-pk kokkos command-line switch `. For the OMP package, the default is Nthreads = 0 and the option diff --git a/doc/rst/pair_e3b.rst b/doc/rst/pair_e3b.rst index 7887aca7fc..73afdd7f53 100644 --- a/doc/rst/pair_e3b.rst +++ b/doc/rst/pair_e3b.rst @@ -26,8 +26,8 @@ Syntax .. parsed-literal:: *preset* arg = *2011* or *2015* = which set of predefined parameters to use - 2011 = use the potential parameters from :ref:`(Tainter 2011) ` - 2015 = use the potential parameters from :ref:`(Tainter 2015) ` + 2011 = use the potential parameters from :ref:`(Tainter 2011) ` + 2015 = use the potential parameters from :ref:`(Tainter 2015) ` *Ea* arg = three-body energy for type A hydrogen bonding interactions (energy units) *Eb* arg = three-body energy for type B hydrogen bonding interactions (energy units) *Ec* arg = three-body energy for type C hydrogen bonding interactions (energy units) diff --git a/doc/rst/pair_granular.rst b/doc/rst/pair_granular.rst index c48f35ef62..d5f522462d 100644 --- a/doc/rst/pair_granular.rst +++ b/doc/rst/pair_granular.rst @@ -100,7 +100,7 @@ on particle *i* due to contact with particle *j* is given by: \begin{equation}\mathbf{F}_{ne, Hooke} = k_N \delta_{ij} \mathbf{n}\end{equation} -Where :math:`\delta = R_i + R_j - \|\mathbf{r}_{ij}\|` is the particle +Where :math:`\delta_{ij} = R_i + R_j - \|\mathbf{r}_{ij}\|` is the particle overlap, :math:`R_i, R_j` are the particle radii, :math:`\mathbf{r}_{ij} = \mathbf{r}_i - \mathbf{r}_j` is the vector separating the two particle centers (note the i-j ordering so that :math:`F_{ne}` is positive for repulsion), and :math:`\mathbf{n} = \frac{\mathbf{r}_{ij}}{\|\mathbf{r}_{ij}\|}`. Therefore, @@ -181,7 +181,7 @@ following general form: \begin{equation}\mathbf{F}_{n,damp} = -\eta_n \mathbf{v}_{n,rel}\end{equation} -Here, :math:`\mathbf{v}_{n,rel} = (\mathbf{v}_j - \mathbf{v}_i) \cdot \mathbf{n}` is the component of relative velocity along +Here, :math:`\mathbf{v}_{n,rel} = (\mathbf{v}_j - \mathbf{v}_i) \cdot \mathbf{n} \mathbf{n}` is the component of relative velocity along :math:`\mathbf{n}`. The optional *damping* keyword to the *pair\_coeff* command followed by @@ -312,15 +312,16 @@ the normal damping :math:`\eta_n` (see above): \begin{equation}\eta_t = -x_{\gamma,t} \eta_n\end{equation} -The normal damping prefactor :math:`\eta_n` is determined by the choice of -the *damping* keyword, as discussed above. Thus, the *damping* +The normal damping prefactor :math:`\eta_n` is determined by the choice +of the *damping* keyword, as discussed above. Thus, the *damping* keyword also affects the tangential damping. The parameter :math:`x_{\gamma,t}` is a scaling coefficient. Several works in the literature use :math:`x_{\gamma,t} = 1` (:ref:`Marshall `, :ref:`Tsuji et al `, :ref:`Silbert et al `). The relative tangential velocity at the point of contact is given by -:math:`\mathbf{v}_{t, rel} = \mathbf{v}_{t} - (R_i\Omega_i + R_j\Omega_j) \times \mathbf{n}`, where :math:`\mathbf{v}_{t} = \mathbf{v}_r - \mathbf{v}_r\cdot\mathbf{n}`, :math:`\mathbf{v}_r = \mathbf{v}_j - \mathbf{v}_i`. The direction of the applied force -is :math:`\mathbf{t} = \mathbf{v_{t,rel}}/\|\mathbf{v_{t,rel}}\|`. +:math:`\mathbf{v}_{t, rel} = \mathbf{v}_{t} - (R_i\Omega_i + R_j\Omega_j) \times \mathbf{n}`, where :math:`\mathbf{v}_{t} = \mathbf{v}_r - \mathbf{v}_r\cdot\mathbf{n}{n}`, +:math:`\mathbf{v}_r = \mathbf{v}_j - \mathbf{v}_i`. +The direction of the applied force is :math:`\mathbf{t} = \mathbf{v_{t,rel}}/\|\mathbf{v_{t,rel}}\|` . The normal force value :math:`F_{n0}` used to compute the critical force depends on the form of the contact model. For non-cohesive models @@ -428,7 +429,8 @@ option by an additional factor of *a*\ , the radius of the contact region. The t \begin{equation}\mathbf{F}_t = -min(\mu_t F_{n0}, \|-k_t a \mathbf{\xi} + \mathbf{F}_\mathrm{t,damp}\|) \mathbf{t}\end{equation} -Here, *a* is the radius of the contact region, given by :math:`a = \delta R` for all normal contact models, except for *jkr*\ , where it is given +Here, *a* is the radius of the contact region, given by :math:`a =\sqrt{R\delta}` +for all normal contact models, except for *jkr*\ , where it is given implicitly by :math:`\delta = a^2/R - 2\sqrt{\pi \gamma a/E}`, see discussion above. To match the Mindlin solution, one should set :math:`k_t = 8G`, where :math:`G` is the shear modulus, related to Young's modulus :math:`E` by :math:`G = E/(2(1+\nu))`, where :math:`\nu` is Poisson's ratio. This @@ -716,7 +718,7 @@ The single() function of these pair styles returns 0.0 for the energy of a pairwise interaction, since energy is not conserved in these dissipative potentials. It also returns only the normal component of the pairwise interaction force. However, the single() function also -calculates 10 extra pairwise quantities. The first 3 are the +calculates 12 extra pairwise quantities. The first 3 are the components of the tangential force between particles I and J, acting on particle I. The 4th is the magnitude of this tangential force. The next 3 (5-7) are the components of the rolling torque acting on diff --git a/doc/rst/pair_hybrid.rst b/doc/rst/pair_hybrid.rst deleted file mode 100644 index 3ee9c19428..0000000000 --- a/doc/rst/pair_hybrid.rst +++ /dev/null @@ -1,444 +0,0 @@ -.. index:: pair\_style hybrid - -pair\_style hybrid command -========================== - -pair\_style hybrid/kk command -============================= - -pair\_style hybrid/overlay command -================================== - -pair\_style hybrid/overlay/kk command -===================================== - -Syntax -"""""" - - -.. parsed-literal:: - - pair_style hybrid style1 args style2 args ... - pair_style hybrid/overlay style1 args style2 args ... - -* style1,style2 = list of one or more pair styles and their arguments - -Examples -"""""""" - - -.. parsed-literal:: - - pair_style hybrid lj/cut/coul/cut 10.0 eam lj/cut 5.0 - pair_coeff 1\*2 1\*2 eam niu3 - pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0 - pair_coeff 1\*2 3 lj/cut 0.5 1.2 - - pair_style hybrid/overlay lj/cut 2.5 coul/long 2.0 - pair_coeff \* \* lj/cut 1.0 1.0 - pair_coeff \* \* coul/long - -Description -""""""""""" - -The *hybrid* and *hybrid/overlay* styles enable the use of multiple -pair styles in one simulation. With the *hybrid* style, exactly one -pair style is assigned to each pair of atom types. With the -*hybrid/overlay* style, one or more pair styles can be assigned to -each pair of atom types. The assignment of pair styles to type pairs -is made via the :doc:`pair\_coeff ` command. - -Here are two examples of hybrid simulations. The *hybrid* style could -be used for a simulation of a metal droplet on a LJ surface. The -metal atoms interact with each other via an *eam* potential, the -surface atoms interact with each other via a *lj/cut* potential, and -the metal/surface interaction is also computed via a *lj/cut* -potential. The *hybrid/overlay* style could be used as in the 2nd -example above, where multiple potentials are superposed in an additive -fashion to compute the interaction between atoms. In this example, -using *lj/cut* and *coul/long* together gives the same result as if -the *lj/cut/coul/long* potential were used by itself. In this case, -it would be more efficient to use the single combined potential, but -in general any combination of pair potentials can be used together in -to produce an interaction that is not encoded in any single pair\_style -file, e.g. adding Coulombic forces between granular particles. - -All pair styles that will be used are listed as "sub-styles" following -the *hybrid* or *hybrid/overlay* keyword, in any order. Each -sub-style's name is followed by its usual arguments, as illustrated in -the example above. See the doc pages of individual pair styles for a -listing and explanation of the appropriate arguments. - -Note that an individual pair style can be used multiple times as a -sub-style. For efficiency this should only be done if your model -requires it. E.g. if you have different regions of Si and C atoms and -wish to use a Tersoff potential for pure Si for one set of atoms, and -a Tersoff potential for pure C for the other set (presumably with some -3rd potential for Si-C interactions), then the sub-style *tersoff* -could be listed twice. But if you just want to use a Lennard-Jones or -other pairwise potential for several different atom type pairs in your -model, then you should just list the sub-style once and use the -pair\_coeff command to assign parameters for the different type pairs. - -.. note:: - - There is one exception to this option to list an individual - pair style multiple times: GPU-enabled pair styles in the GPU package. - This is because the GPU package currently assumes that only one - instance of a pair style is being used. - -In the pair\_coeff commands, the name of a pair style must be added -after the I,J type specification, with the remaining coefficients -being those appropriate to that style. If the pair style is used -multiple times in the pair\_style command, then an additional numeric -argument must also be specified which is a number from 1 to M where M -is the number of times the sub-style was listed in the pair style -command. The extra number indicates which instance of the sub-style -these coefficients apply to. - -For example, consider a simulation with 3 atom types: types 1 and 2 -are Ni atoms, type 3 are LJ atoms with charges. The following -commands would set up a hybrid simulation: - - -.. parsed-literal:: - - pair_style hybrid eam/alloy lj/cut/coul/cut 10.0 lj/cut 8.0 - pair_coeff \* \* eam/alloy nialhjea Ni Ni NULL - pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0 - pair_coeff 1\*2 3 lj/cut 0.8 1.3 - -As an example of using the same pair style multiple times, consider a -simulation with 2 atom types. Type 1 is Si, type 2 is C. The -following commands would model the Si atoms with Tersoff, the C atoms -with Tersoff, and the cross-interactions with Lennard-Jones: - - -.. parsed-literal:: - - pair_style hybrid lj/cut 2.5 tersoff tersoff - pair_coeff \* \* tersoff 1 Si.tersoff Si NULL - pair_coeff \* \* tersoff 2 C.tersoff NULL C - pair_coeff 1 2 lj/cut 1.0 1.5 - -If pair coefficients are specified in the data file read via the -:doc:`read\_data ` command, then the same rule applies. -E.g. "eam/alloy" or "lj/cut" must be added after the atom type, for -each line in the "Pair Coeffs" section, e.g. - - -.. parsed-literal:: - - Pair Coeffs - - 1 lj/cut/coul/cut 1.0 1.0 - ... - -Note that the pair\_coeff command for some potentials such as -:doc:`pair\_style eam/alloy ` includes a mapping specification -of elements to all atom types, which in the hybrid case, can include -atom types not assigned to the *eam/alloy* potential. The NULL -keyword is used by many such potentials (eam/alloy, Tersoff, AIREBO, -etc), to denote an atom type that will be assigned to a different -sub-style. - -For the *hybrid* style, each atom type pair I,J is assigned to exactly -one sub-style. Just as with a simulation using a single pair style, -if you specify the same atom type pair in a second pair\_coeff command, -the previous assignment will be overwritten. - -For the *hybrid/overlay* style, each atom type pair I,J can be -assigned to one or more sub-styles. If you specify the same atom type -pair in a second pair\_coeff command with a new sub-style, then the -second sub-style is added to the list of potentials that will be -calculated for two interacting atoms of those types. If you specify -the same atom type pair in a second pair\_coeff command with a -sub-style that has already been defined for that pair of atoms, then -the new pair coefficients simply override the previous ones, as in the -normal usage of the pair\_coeff command. E.g. these two sets of -commands are the same: - - -.. parsed-literal:: - - pair_style lj/cut 2.5 - pair_coeff \* \* 1.0 1.0 - pair_coeff 2 2 1.5 0.8 - - pair_style hybrid/overlay lj/cut 2.5 - pair_coeff \* \* lj/cut 1.0 1.0 - pair_coeff 2 2 lj/cut 1.5 0.8 - -Coefficients must be defined for each pair of atoms types via the -:doc:`pair\_coeff ` command as described above, or in the -data file or restart files read by the :doc:`read\_data ` or -:doc:`read\_restart ` commands, or by mixing as described -below. - -For both the *hybrid* and *hybrid/overlay* styles, every atom type -pair I,J (where I <= J) must be assigned to at least one sub-style via -the :doc:`pair\_coeff ` command as in the examples above, or -in the data file read by the :doc:`read\_data `, or by mixing -as described below. - -If you want there to be no interactions between a particular pair of -atom types, you have 3 choices. You can assign the type pair to some -sub-style and use the :doc:`neigh\_modify exclude type ` -command. You can assign it to some sub-style and set the coefficients -so that there is effectively no interaction (e.g. epsilon = 0.0 in a -LJ potential). Or, for *hybrid* and *hybrid/overlay* simulations, you -can use this form of the pair\_coeff command in your input script: - - -.. parsed-literal:: - - pair_coeff 2 3 none - -or this form in the "Pair Coeffs" section of the data file: - - -.. parsed-literal:: - - 3 none - -If an assignment to *none* is made in a simulation with the -*hybrid/overlay* pair style, it wipes out all previous assignments of -that atom type pair to sub-styles. - -Note that you may need to use an :doc:`atom\_style ` hybrid -command in your input script, if atoms in the simulation will need -attributes from several atom styles, due to using multiple pair -potentials. - - ----------- - - -Different force fields (e.g. CHARMM vs AMBER) may have different rules -for applying weightings that change the strength of pairwise -interactions between pairs of atoms that are also 1-2, 1-3, and 1-4 -neighbors in the molecular bond topology, as normally set by the -:doc:`special\_bonds ` command. Different weights can be -assigned to different pair hybrid sub-styles via the :doc:`pair\_modify special ` command. This allows multiple force fields -to be used in a model of a hybrid system, however, there is no consistent -approach to determine parameters automatically for the interactions -between the two force fields, this is only recommended when particles -described by the different force fields do not mix. - -Here is an example for mixing CHARMM and AMBER: The global *amber* -setting sets the 1-4 interactions to non-zero scaling factors and -then overrides them with 0.0 only for CHARMM: - - -.. parsed-literal:: - - special_bonds amber - pair_hybrid lj/charmm/coul/long 8.0 10.0 lj/cut/coul/long 10.0 - pair_modify pair lj/charmm/coul/long special lj/coul 0.0 0.0 0.0 - -The this input achieves the same effect: - - -.. parsed-literal:: - - special_bonds 0.0 0.0 0.1 - pair_hybrid lj/charmm/coul/long 8.0 10.0 lj/cut/coul/long 10.0 - pair_modify pair lj/cut/coul/long special lj 0.0 0.0 0.5 - pair_modify pair lj/cut/coul/long special coul 0.0 0.0 0.83333333 - pair_modify pair lj/charmm/coul/long special lj/coul 0.0 0.0 0.0 - -Here is an example for mixing Tersoff with OPLS/AA based on -a data file that defines bonds for all atoms where for the -Tersoff part of the system the force constants for the bonded -interactions have been set to 0. Note the global settings are -effectively *lj/coul 0.0 0.0 0.5* as required for OPLS/AA: - - -.. parsed-literal:: - - special_bonds lj/coul 1e-20 1e-20 0.5 - pair_hybrid tersoff lj/cut/coul/long 12.0 - pair_modify pair tersoff special lj/coul 1.0 1.0 1.0 - -For use with the various :doc:`compute \*/tally ` -computes, the :doc:`pair\_modify compute/tally ` -command can be used to selectively turn off processing of -the compute tally styles, for example, if those pair styles -(e.g. many-body styles) do not support this feature. - -See the :doc:`pair\_modify ` doc page for details on -the specific syntax, requirements and restrictions. - - ----------- - - -The potential energy contribution to the overall system due to an -individual sub-style can be accessed and output via the :doc:`compute pair ` command. - - ----------- - - -.. note:: - - Several of the potentials defined via the pair\_style command in - LAMMPS are really many-body potentials, such as Tersoff, AIREBO, MEAM, - ReaxFF, etc. The way to think about using these potentials in a - hybrid setting is as follows. - -A subset of atom types is assigned to the many-body potential with a -single :doc:`pair\_coeff ` command, using "\* \*" to include -all types and the NULL keywords described above to exclude specific -types not assigned to that potential. If types 1,3,4 were assigned in -that way (but not type 2), this means that all many-body interactions -between all atoms of types 1,3,4 will be computed by that potential. -Pair\_style hybrid allows interactions between type pairs 2-2, 1-2, -2-3, 2-4 to be specified for computation by other pair styles. You -could even add a second interaction for 1-1 to be computed by another -pair style, assuming pair\_style hybrid/overlay is used. - -But you should not, as a general rule, attempt to exclude the -many-body interactions for some subset of the type pairs within the -set of 1,3,4 interactions, e.g. exclude 1-1 or 1-3 interactions. That -is not conceptually well-defined for many-body interactions, since the -potential will typically calculate energies and foces for small groups -of atoms, e.g. 3 or 4 atoms, using the neighbor lists of the atoms to -find the additional atoms in the group. It is typically non-physical -to think of excluding an interaction between a particular pair of -atoms when the potential computes 3-body or 4-body interactions. - -However, you can still use the pair\_coeff none setting or the -:doc:`neigh\_modify exclude ` command to exclude certain -type pairs from the neighbor list that will be passed to a many-body -sub-style. This will alter the calculations made by a many-body -potential, since it builds its list of 3-body, 4-body, etc -interactions from the pair list. You will need to think carefully as -to whether it produces a physically meaningful result for your model. - -For example, imagine you have two atom types in your model, type 1 for -atoms in one surface, and type 2 for atoms in the other, and you wish -to use a Tersoff potential to compute interactions within each -surface, but not between surfaces. Then either of these two command -sequences would implement that model: - - -.. parsed-literal:: - - pair_style hybrid tersoff - pair_coeff \* \* tersoff SiC.tersoff C C - pair_coeff 1 2 none - - pair_style tersoff - pair_coeff \* \* SiC.tersoff C C - neigh_modify exclude type 1 2 - -Either way, only neighbor lists with 1-1 or 2-2 interactions would be -passed to the Tersoff potential, which means it would compute no -3-body interactions containing both type 1 and 2 atoms. - -Here is another example, using hybrid/overlay, to use 2 many-body -potentials together, in an overlapping manner. Imagine you have CNT -(C atoms) on a Si surface. You want to use Tersoff for Si/Si and Si/C -interactions, and AIREBO for C/C interactions. Si atoms are type 1; C -atoms are type 2. Something like this will work: - - -.. parsed-literal:: - - pair_style hybrid/overlay tersoff airebo 3.0 - pair_coeff \* \* tersoff SiC.tersoff.custom Si C - pair_coeff \* \* airebo CH.airebo NULL C - -Note that to prevent the Tersoff potential from computing C/C -interactions, you would need to modify the SiC.tersoff file to turn -off C/C interaction, i.e. by setting the appropriate coefficients to -0.0. - - ----------- - - -Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are -functionally the same as the corresponding style without the suffix. -They have been optimized to run faster, depending on your available -hardware, as discussed on the :doc:`Speed packages ` doc -page. - -Since the *hybrid* and *hybrid/overlay* styles delegate computation to -the individual sub-styles, the suffix versions of the *hybrid* and -*hybrid/overlay* styles are used to propagate the corresponding suffix -to all sub-styles, if those versions exist. Otherwise the -non-accelerated version will be used. - -The individual accelerated sub-styles are part of the GPU, USER-OMP -and OPT packages, respectively. They are only enabled if LAMMPS was -built with those packages. See the :doc:`Build package ` -doc page for more info. - -You can specify the accelerated styles explicitly in your input script -by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the -:doc:`suffix ` command in your input script. - -See the :doc:`Speed packages ` doc page for more -instructions on how to use the accelerated styles effectively. - - ----------- - - -**Mixing, shift, table, tail correction, restart, rRESPA info**\ : - -Any pair potential settings made via the -:doc:`pair\_modify ` command are passed along to all -sub-styles of the hybrid potential. - -For atom type pairs I,J and I != J, if the sub-style assigned to I,I -and J,J is the same, and if the sub-style allows for mixing, then the -coefficients for I,J can be mixed. This means you do not have to -specify a pair\_coeff command for I,J since the I,J type pair will be -assigned automatically to the sub-style defined for both I,I and J,J -and its coefficients generated by the mixing rule used by that -sub-style. For the *hybrid/overlay* style, there is an additional -requirement that both the I,I and J,J pairs are assigned to a single -sub-style. See the "pair\_modify" command for details of mixing rules. -See the See the doc page for the sub-style to see if allows for -mixing. - -The hybrid pair styles supports the :doc:`pair\_modify ` -shift, table, and tail options for an I,J pair interaction, if the -associated sub-style supports it. - -For the hybrid pair styles, the list of sub-styles and their -respective settings are written to :doc:`binary restart files `, so a :doc:`pair\_style ` command does -not need to specified in an input script that reads a restart file. -However, the coefficient information is not stored in the restart -file. Thus, pair\_coeff commands need to be re-specified in the -restart input script. - -These pair styles support the use of the *inner*\ , *middle*\ , and -*outer* keywords of the :doc:`run\_style respa ` command, if -their sub-styles do. - -Restrictions -"""""""""""" - - -When using a long-range Coulombic solver (via the -:doc:`kspace\_style ` command) with a hybrid pair\_style, -one or more sub-styles will be of the "long" variety, -e.g. *lj/cut/coul/long* or *buck/coul/long*\ . You must insure that the -short-range Coulombic cutoff used by each of these long pair styles is -the same or else LAMMPS will generate an error. - -Related commands -"""""""""""""""" - -:doc:`pair\_coeff ` - -**Default:** none - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/pair_kolmogorov_crespi_full.rst b/doc/rst/pair_kolmogorov_crespi_full.rst index 1cc94e2b67..8fe76c6b71 100644 --- a/doc/rst/pair_kolmogorov_crespi_full.rst +++ b/doc/rst/pair_kolmogorov_crespi_full.rst @@ -50,8 +50,8 @@ can be found in pair style :doc:`ilp/graphene/hbn `. .. note:: This potential (ILP) is intended for interlayer interactions between two - different layers of graphene. To perform a realistic simulation, this potential - must be used in combination with intralayer potential, such as + different layers of graphene. To perform a realistic simulation, this potential + must be used in combination with intralayer potential, such as :doc:`AIREBO ` or :doc:`Tersoff ` potential. To keep the intralayer properties unaffected, the interlayer interaction within the same layers should be avoided. Hence, each atom has to have a layer diff --git a/doc/rst/pair_local_density.rst b/doc/rst/pair_local_density.rst new file mode 100644 index 0000000000..2a9d4068b7 --- /dev/null +++ b/doc/rst/pair_local_density.rst @@ -0,0 +1,253 @@ +.. index:: pair\_style local/density + +pair\_style local/density command +================================= + +Syntax +"""""" + + +.. parsed-literal:: + + pair_style style arg + +* style = *local/density* +* arg = name of file containing tabulated values of local density and the potential + +Examples +"""""""" + + +.. parsed-literal:: + + pair_style local/density benzene_water.localdensity.table + + pair_style hybrid/overlay table spline 500 local/density + pair_coeff \* \* local/density benzene_water.localdensity.table + +Description +""""""""""" + +The local density (LD) potential is a mean-field manybody potential, and, in some +sense,a generalization of embedded atom models (EAM). The name "local density +potential" arises from the fact that it assigns an energy to an atom depending +on the number of neighboring atoms of given type around it within a predefined +spherical volume (i.e., within a cutoff). The bottom-up coarse-graining (CG) +literature suggests that such potentials can be widely useful in capturing +effective multibody forces in a computationally efficient manner so as to +improve the quality of CG models of implicit solvation:ref:`(Sanyal1) ` and +phase-segregation in liquid mixtures:ref:`(Sanyal2) `, and provide guidelines +to determine the extent of manybody correlations present in a CG +model.:ref:`(Rosenberger) ` The LD potential in LAMMPS is primarily +intended to be used as a corrective potential over traditional pair potentials +in bottom-up CG models, i.e., as a hybrid pair style with +other explicit pair interaction terms (e.g., table spline, Lennard Jones, etc.). +Because the LD potential is not a pair potential per se, it is implemented +simply as a single auxiliary file with all specifications that will be read +upon initialization. + +.. note:: + + Thus when used as the only interaction in the system, there is no + corresponding pair\_coeff command and when used with other pair styles using the + hybrid/overlay option, the corresponding pair\_coeff command must be supplied + \* \* as placeholders for the atom types. + + +---------- + + +**System with a single CG atom type:** + +A system of a single atom type (e.g., LJ argon) with a single local density (LD) +potential would have an energy given by: + +.. image:: Eqs/pair_local_density_energy.jpg + :align: center + +where rho\_i is the LD at atom i and F(rho) is similar in spirit to the +embedding function used in EAM potentials. The LD at atom i is given by the sum + +.. image:: Eqs/pair_local_density_ld.jpg + :align: center + +where phi is an indicator function that is one at r=0 and zero beyond a cutoff +distance R2. The choice of the functional form of phi is somewhat arbitrary, +but the following piecewise cubic function has proven sufficiently general: +:ref:`(Sanyal1) `, :ref:`(Sanyal2) ` :ref:`(Rosenberger) ` + +.. image:: Eqs/pair_local_density_indicator_func.jpg + :align: center + +The constants *c* are chosen so that the indicator function smoothly +interpolates between 1 and 0 between the distances R1 and R2, which are +called the inner and outer cutoffs, respectively. Thus phi satisfies +phi(R1) = 1, phi(R2) = dphi/dr @ (r=R1) = dphi/dr @ (r=R2) = 0. The embedding +function F(rho) may or may not have a closed-form expression. To maintain +generality, it is practically represented with a spline-interpolated table +over a predetermined range of rho. Outside of that range it simply adopts zero +values at the endpoints. + +It can be shown that the total force between two atoms due to the LD potential +takes the form of a pair force, which motivates its designation as a LAMMPS +pair style. Please see :ref:`(Sanyal1) ` for details of the derivation. + + +---------- + + +**Systems with arbitrary numbers of atom types:** + +The potential is easily generalized to systems involving multiple atom types: + +.. image:: Eqs/pair_local_density_energy_multi.jpg + :align: center + +with the LD expressed as + +.. image:: Eqs/pair_local_density_ld_multi.jpg + :align: center + +where alpha gives the type of atom i, beta the type of atom j, and the +coefficients a and b filter for atom types as specified by the user. a is +called the central atom filter as it determines to which atoms the +potential applies; a\_alpha = 1 if the LD potential applies to atom type alpha +else zero. On the other hand, b is called the neighbor atom filter because it +specifies which atom types to use in the calculation of the LD; b\_beta = 1 if +atom type beta contributes to the LD and zero otherwise. + +.. note:: + + Note that the potentials need not be symmetric with respect to atom types, + which is the reason for two distinct sets of coefficients a and b. An atom type + may contribute to the LD but not the potential, or to the potential but not the + LD. Such decisions are made by the user and should (ideally) be motivated on + physical grounds for the problem at hand. + + +---------- + + +**General form for implementation in LAMMPS:** + +Of course, a system with many atom types may have many different possible LD +potentials, each with their own atom type filters, cutoffs, and embedding +functions. The most general form of this potential as implemented in the +pair\_style local/density is: + +.. image:: Eqs/pair_local_density_energy_implement.jpg + :align: center + +where, k is an index that spans the (arbitrary) number of applied LD potentials +N\_LD. Each LD is calculated as before with: + +.. image:: Eqs/pair_local_density_ld_implement.jpg + :align: center + +The superscript on the indicator function phi simply indicates that it is +associated with specific values of the cutoff distances R1(k) and R2(k). In +summary, there may be N\_LD distinct LD potentials. With each potential type (k), +one must specify: + +* the inner and outer cutoffs as R1 and R2 +* the central type filter a(k), where k = 1,2,...N\_LD +* the neighbor type filter b(k), where k = 1,2,...N\_LD +* the LD potential function F(k)(rho), typically as a table that is later spline-interpolated + + +---------- + + +**Tabulated input file format:** + + +.. parsed-literal:: + + Line 1: comment or blank (ignored) + Line 2: comment or blank (ignored) + Line 3: N_LD N_rho (# of LD potentials and # of tabulated values, single space separated) + Line 4: blank (ignored) + Line 5: R1(k) R2(k) (lower and upper cutoffs, single space separated) + Line 6: central-types (central atom types, single space separated) + Line 7: neighbor-types (neighbor atom types single space separated) + Line 8: rho_min rho_max drho (min, max and diff. in tabulated rho values, single space separated) + Line 9: F(k)(rho_min + 0.drho) + Line 10: F(k)(rho_min + 1.drho) + Line 11: F(k)(rho_min + 2.drho) + ... + Line 9+N_rho: F(k)(rho_min + N_rho . drho) + Line 10+N_rho: blank (ignored) + + Block 2 + + Block 3 + + Block N_LD + +Lines 5 to 9+N\_rho constitute the first block. Thus the input file is separated +(by blank lines) into N\_LD blocks each representing a separate LD potential and +each specifying its own upper and lower cutoffs, central and neighbor atoms, +and potential. In general, blank lines anywhere are ignored. + + +---------- + + +**Mixing, shift, table, tail correction, restart, info**\ : +This pair style does not support automatic mixing. For atom type pairs alpha, +beta and alpha != beta, even if LD potentials of type (alpha, alpha) and +(beta, beta) are provided, you will need to explicitly provide LD potential +types (alpha, beta) and (beta, alpha) if need be (Here, the notation (alpha, +beta) means that alpha is the central atom to which the LD potential is applied +and beta is the neighbor atom which contributes to the LD potential on alpha). + +This pair style does not support the :doc:`pair\_modify ` +shift, table, and tail options. + +The local/density pair style does not write its information to :doc:`binary restart files `, since it is stored in tabulated potential files. +Thus, you need to re-specify the pair\_style and pair\_coeff commands in +an input script that reads a restart file. + + +---------- + + +Restrictions +"""""""""""" + + +The local/density pair style is a part of the USER-MISC package. It is only +enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair\_coeff ` + +**Default:** none + + +---------- + + +.. _Sanyal1: + + + +.. _Sanyal2: + +**(Sanyal1)** Sanyal and Shell, Journal of Chemical Physics, 2016, 145 (3), 034109. + + +**(Sanyal2)** Sanyal and Shell, Journal of Physical Chemistry B, 122 (21), 5678-5693. + +.. _Rosenberger: + + + +**(Rosenberger)** Rosenberger, Sanyal, Shell and van der Vegt, Journal of Chemical Physics, 2019, 151 (4), 044111. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/pair_oxdna.rst b/doc/rst/pair_oxdna.rst index 7a80eecbad..b40cf1f6cc 100644 --- a/doc/rst/pair_oxdna.rst +++ b/doc/rst/pair_oxdna.rst @@ -33,7 +33,7 @@ Syntax .. parsed-literal:: - *oxdna/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + *oxdna/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) xi = temperature-independent coefficient in stacking strength @@ -50,7 +50,7 @@ Examples pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff \* \* oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 - pair_coeff \* \* oxdna/stk seqdep 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + pair_coeff \* \* oxdna/stk seqdep 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff \* \* oxdna/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -66,7 +66,10 @@ excluded volume interaction *oxdna/excv*\ , the stacking *oxdna/stk*\ , cross-st and coaxial stacking interaction *oxdna/coaxstk* as well as the hydrogen-bonding interaction *oxdna/hbond* between complementary pairs of nucleotides on opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths -are supported :ref:`(Sulc) `. +are supported :ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can be achieved by using +more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. +This prevents the hybridization of in principle complementary bases within Ntypes/4 bases +up and down along the backbone. The exact functional form of the pair styles is rather complex. The individual potentials consist of products of modulation factors, diff --git a/doc/rst/pair_oxdna2.rst b/doc/rst/pair_oxdna2.rst index 79022dcdd9..4f64197f44 100644 --- a/doc/rst/pair_oxdna2.rst +++ b/doc/rst/pair_oxdna2.rst @@ -36,11 +36,11 @@ Syntax .. parsed-literal:: - *oxdna2/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + *oxdna2/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) - xi = temperature-independent coefficient in stacking strength - kappa = coefficient of linear temperature dependence in stacking strength + xi = temperature-independent coefficient in stacking strength + kappa = coefficient of linear temperature dependence in stacking strength *oxdna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) @@ -57,7 +57,7 @@ Examples pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff \* \* oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 - pair_coeff \* \* oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + pair_coeff \* \* oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff \* \* oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -74,7 +74,10 @@ excluded volume interaction *oxdna2/excv*\ , the stacking *oxdna2/stk*\ , cross- and coaxial stacking interaction *oxdna2/coaxstk*\ , electrostatic Debye-Hueckel interaction *oxdna2/dh* as well as the hydrogen-bonding interaction *oxdna2/hbond* between complementary pairs of nucleotides on opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths -are supported :ref:`(Sulc) `. +are supported :ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can be achieved by using +more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. +This prevents the hybridization of in principle complementary bases within Ntypes/4 bases +up and down along the backbone. The exact functional form of the pair styles is rather complex. The individual potentials consist of products of modulation factors, diff --git a/doc/rst/pair_sdk.rst b/doc/rst/pair_sdk.rst deleted file mode 100644 index 17694067c8..0000000000 --- a/doc/rst/pair_sdk.rst +++ /dev/null @@ -1,203 +0,0 @@ -.. index:: pair\_style lj/sdk - -pair\_style lj/sdk command -========================== - -pair\_style lj/sdk/gpu command -============================== - -pair\_style lj/sdk/kk command -============================= - -pair\_style lj/sdk/omp command -============================== - -pair\_style lj/sdk/coul/long command -==================================== - -pair\_style lj/sdk/coul/long/gpu command -======================================== - -pair\_style lj/sdk/coul/long/omp command -======================================== - -pair\_style lj/sdk/coul/msm command -=================================== - -pair\_style lj/sdk/coul/msm/omp command -======================================= - -Syntax -"""""" - - -.. parsed-literal:: - - pair_style style args - -* style = *lj/sdk* or *lj/sdk/coul/long* -* args = list of arguments for a particular style - - -.. parsed-literal:: - - *lj/sdk* args = cutoff - cutoff = global cutoff for Lennard Jones interactions (distance units) - *lj/sdk/coul/long* args = cutoff (cutoff2) - cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) - cutoff2 = global cutoff for Coulombic (optional) (distance units) - -Examples -"""""""" - - -.. parsed-literal:: - - pair_style lj/sdk 2.5 - pair_coeff 1 1 lj12_6 1 1.1 2.8 - - pair_style lj/sdk/coul/long 10.0 - pair_style lj/sdk/coul/long 10.0 12.0 - pair_coeff 1 1 lj9_6 100.0 3.5 12.0 - - pair_style lj/sdk/coul/msm 10.0 - pair_style lj/sdk/coul/msm 10.0 12.0 - pair_coeff 1 1 lj9_6 100.0 3.5 12.0 - -Description -""""""""""" - -The *lj/sdk* styles compute a 9/6, 12/4, or 12/6 Lennard-Jones potential, -given by - -.. image:: Eqs/pair_cmm.jpg - :align: center - -as required for the SDK Coarse-grained MD parameterization discussed in -:ref:`(Shinoda) ` and :ref:`(DeVane) `. Rc is the cutoff. - -Style *lj/sdk/coul/long* computes the adds Coulombic interactions -with an additional damping factor applied so it can be used in -conjunction with the :doc:`kspace\_style ` command and -its *ewald* or *pppm* or *pppm/cg* option. The Coulombic cutoff -specified for this style means that pairwise interactions within -this distance are computed directly; interactions outside that -distance are computed in reciprocal space. - -The following coefficients must be defined for each pair of atoms -types via the :doc:`pair\_coeff ` command as in the examples -above, or in the data file or restart files read by the -:doc:`read\_data ` or :doc:`read\_restart ` -commands, or by mixing as described below: - -* cg\_type (lj9\_6, lj12\_4, or lj12\_6) -* epsilon (energy units) -* sigma (distance units) -* cutoff1 (distance units) - -Note that sigma is defined in the LJ formula as the zero-crossing -distance for the potential, not as the energy minimum. The prefactors -are chosen so that the potential minimum is at -epsilon. - -The latter 2 coefficients are optional. If not specified, the global -LJ and Coulombic cutoffs specified in the pair\_style command are used. -If only one cutoff is specified, it is used as the cutoff for both LJ -and Coulombic interactions for this type pair. If both coefficients -are specified, they are used as the LJ and Coulombic cutoffs for this -type pair. - -For *lj/sdk/coul/long* and *lj/sdk/coul/msm* only the LJ cutoff can be -specified since a Coulombic cutoff cannot be specified for an -individual I,J type pair. All type pairs use the same global -Coulombic cutoff specified in the pair\_style command. - - ----------- - - -Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp* or *opt* suffix are -functionally the same as the corresponding style without the suffix. -They have been optimized to run faster, depending on your available -hardware, as discussed on the :doc:`Speed packages ` doc -page. The accelerated styles take the same arguments and should -produce the same results, except for round-off and precision issues. - -These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, -USER-OMP, and OPT packages respectively. They are only enabled if -LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. - -You can specify the accelerated styles explicitly in your input script -by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the -:doc:`suffix ` command in your input script. - -See the :doc:`Speed packages ` doc page for more -instructions on how to use the accelerated styles effectively. - - ----------- - - -**Mixing, shift, table, tail correction, restart, and rRESPA info**\ : - -For atom type pairs I,J and I != J, the epsilon and sigma coefficients -and cutoff distance for all of the lj/sdk pair styles *cannot* be mixed, -since different pairs may have different exponents. So all parameters -for all pairs have to be specified explicitly through the "pair\_coeff" -command. Defining then in a data file is also not supported, due to -limitations of that file format. - -All of the lj/sdk pair styles support the -:doc:`pair\_modify ` shift option for the energy of the -Lennard-Jones portion of the pair interaction. - -The *lj/sdk/coul/long* pair styles support the -:doc:`pair\_modify ` table option since they can tabulate -the short-range portion of the long-range Coulombic interaction. - -All of the lj/sdk pair styles write their information to :doc:`binary restart files `, so pair\_style and pair\_coeff commands do -not need to be specified in an input script that reads a restart file. - -The lj/sdk and lj/cut/coul/long pair styles do not support -the use of the *inner*\ , *middle*\ , and *outer* keywords of the :doc:`run\_style respa ` command. - - ----------- - - -Restrictions -"""""""""""" - - -All of the lj/sdk pair styles are part of the USER-CGSDK package. The -*lj/sdk/coul/long* style also requires the KSPACE package to be built -(which is enabled by default). They are only enabled if LAMMPS was -built with that package. See the :doc:`Build package ` -doc page for more info. - -Related commands -"""""""""""""""" - -:doc:`pair\_coeff `, :doc:`angle\_style sdk ` - -**Default:** none - - ----------- - - -.. _Shinoda3: - - - -**(Shinoda)** Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007). - -.. _DeVane: - - - -**(DeVane)** Shinoda, DeVane, Klein, Soft Matter, 4, 2453-2462 (2008). - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/rst/pair_snap.rst b/doc/rst/pair_snap.rst index 4411d8f975..1b0fb0f385 100644 --- a/doc/rst/pair_snap.rst +++ b/doc/rst/pair_snap.rst @@ -57,7 +57,7 @@ the SNAP potential files themselves. Only a single pair\_coeff command is used with the *snap* style which specifies a SNAP coefficient file followed by a SNAP parameter file and then N additional arguments specifying the mapping of SNAP -elements to LAMMPS atom types, where N is the number of +elements to LAMMPS atom types, where N is the number of LAMMPS atom types: * SNAP coefficient file @@ -89,7 +89,7 @@ The name of the SNAP coefficient file usually ends in the ".snapcoeff" extension. It may contain coefficients for many SNAP elements. The only requirement is that it contain at least those element names appearing in the -LAMMPS mapping list. +LAMMPS mapping list. The name of the SNAP parameter file usually ends in the ".snapparam" extension. It contains a small number of parameters that define the overall form of the SNAP potential. diff --git a/doc/rst/pair_spin_dipole.rst b/doc/rst/pair_spin_dipole.rst index e5fc3b7b7e..87a3f7e424 100644 --- a/doc/rst/pair_spin_dipole.rst +++ b/doc/rst/pair_spin_dipole.rst @@ -12,7 +12,7 @@ Syntax .. parsed-literal:: - pair_style spin/dipole/cut cutoff + pair_style spin/dipole/cut cutoff pair_style spin/dipole/long cutoff * cutoff = global cutoff for magnetic dipole energy and forces @@ -26,35 +26,34 @@ Examples .. parsed-literal:: pair_style spin/dipole/cut 10.0 - pair_coeff \* \* 10.0 + pair_coeff \* \* 10.0 pair_coeff 2 3 8.0 pair_style spin/dipole/long 9.0 - pair_coeff \* \* 1.0 1.0 - pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5 - pair_coeff 2 3 1.0 1.0 2.5 4.0 + pair_coeff \* \* 10.0 + pair_coeff 2 3 6.0 Description """"""""""" Style *spin/dipole/cut* computes a short-range dipole-dipole -interaction between pairs of magnetic particles that each -have a magnetic spin. +interaction between pairs of magnetic particles that each +have a magnetic spin. The magnetic dipole-dipole interactions are computed by the -following formulas for the magnetic energy, magnetic precession +following formulas for the magnetic energy, magnetic precession vector omega and mechanical force between particles I and J. .. image:: Eqs/pair_spin_dipole.jpg :align: center -where si and sj are the spin on two magnetic particles, -r is their separation distance, and the vector e = (Ri - Rj)/\|Ri - Rj\| +where si and sj are the spin on two magnetic particles, +r is their separation distance, and the vector e = (Ri - Rj)/\|Ri - Rj\| is the direction vector between the two particles. Style *spin/dipole/long* computes long-range magnetic dipole-dipole interaction. A :doc:`kspace\_style ` must be defined to -use this pair style. Currently, :doc:`kspace\_style ewald/dipole/spin ` and :doc:`kspace\_style pppm/dipole/spin ` support long-range magnetic +use this pair style. Currently, :doc:`kspace\_style ewald/dipole/spin ` and :doc:`kspace\_style pppm/dipole/spin ` support long-range magnetic dipole-dipole interactions. @@ -76,8 +75,8 @@ Restrictions The *spin/dipole/cut* and *spin/dipole/long* styles are part of -the SPIN package. They are only enabled if LAMMPS was built with that -package. See the :doc:`Build package ` doc page for more +the SPIN package. They are only enabled if LAMMPS was built with that +package. See the :doc:`Build package ` doc page for more info. Using dipole/spin pair styles with *electron* :doc:`units ` is not diff --git a/doc/rst/pair_spin_dmi.rst b/doc/rst/pair_spin_dmi.rst index 9906bb15fe..166885d29d 100644 --- a/doc/rst/pair_spin_dmi.rst +++ b/doc/rst/pair_spin_dmi.rst @@ -21,7 +21,7 @@ Examples .. parsed-literal:: pair_style spin/dmi 4.0 - pair_coeff \* \* dmi 2.6 0.001 1.0 0.0 0.0 + pair_coeff \* \* dmi 2.6 0.001 1.0 0.0 0.0 pair_coeff 1 2 dmi 4.0 0.00109 0.0 0.0 1.0 Description diff --git a/doc/rst/pair_style.rst b/doc/rst/pair_style.rst index e847b0b80f..f6f686fc12 100644 --- a/doc/rst/pair_style.rst +++ b/doc/rst/pair_style.rst @@ -233,6 +233,7 @@ accelerated styles exist. * :doc:`lj/smooth/linear ` - linear smoothed LJ potential * `lj/switch3/coulgauss `_ - smoothed LJ vdW potential with Gaussian electrostatics * :doc:`lj96/cut ` - Lennard-Jones 9/6 potential +* :doc:`local/density ` - generalized basic local density potential * :doc:`lubricate ` - hydrodynamic lubrication forces * :doc:`lubricate/poly ` - hydrodynamic lubrication forces with polydispersity * :doc:`lubricateU ` - hydrodynamic lubrication forces for Fast Lubrication Dynamics diff --git a/doc/rst/pair_zero.rst b/doc/rst/pair_zero.rst index 0cb5c09bbf..6afafc2017 100644 --- a/doc/rst/pair_zero.rst +++ b/doc/rst/pair_zero.rst @@ -75,9 +75,8 @@ shift, table, and tail options. This pair style writes its information to :doc:`binary restart files `, so pair\_style and pair\_coeff commands do not need to be specified in an input script that reads a restart file. -This pair style can only be used via the *pair* keyword of the -:doc:`run\_style respa ` command. It does not support the -*inner*\ , *middle*\ , *outer* keywords. +This pair style supports the use of the *inner*\ , *middle*\ , +and *outer* keywords of the :doc:`run\_style respa ` command. ---------- diff --git a/doc/rst/pairs.rst b/doc/rst/pairs.rst index 70ed3fe274..9124013161 100644 --- a/doc/rst/pairs.rst +++ b/doc/rst/pairs.rst @@ -66,6 +66,7 @@ Pair Styles pair_lj_smooth pair_lj_smooth_linear pair_lj_switch3_coulgauss + pair_local_density pair_lubricate pair_lubricateU pair_mdf diff --git a/doc/rst/temper.rst b/doc/rst/temper.rst index 887bf432c0..ef73ef4094 100644 --- a/doc/rst/temper.rst +++ b/doc/rst/temper.rst @@ -123,7 +123,13 @@ manner: dump file with snapshots at 300K (from all replicas), another with snapshots at 310K, etc. Note that these new dump files will not contain "continuous trajectories" for individual atoms, because two - successive snapshots (in time) may be from different replicas. + successive snapshots (in time) may be from different replicas. The + reorder\_remd\_traj python script can do the reordering for you + (and additionally also calculated configurational log-weights of + trajectory snapshots in the canonical ensemble). The script can be found + in the tools/replica directory while instructions on how to use it is + available in doc/Tools (in brief) and as a README file in tools/replica + (in detail). The last argument *index* in the temper command is optional and is used when restarting a tempering run from a set of restart files (one diff --git a/doc/rst/third_order.rst b/doc/rst/third_order.rst new file mode 100644 index 0000000000..13a230d511 --- /dev/null +++ b/doc/rst/third_order.rst @@ -0,0 +1,79 @@ +.. index:: third\_order + +third\_order command +==================== + +Syntax +"""""" + + +.. parsed-literal:: + + third_order group-ID style delta args keyword value ... + +* group-ID = ID of group of atoms to displace +* style = *regular* or *eskm* +* delta = finite different displacement length (distance units) +* one or more keyword/arg pairs may be appended + + .. parsed-literal:: + + keyword = *file* or *binary* + *file* name = name of output file for the third order tensor + *binary* arg = *yes* or *no* or *gzip* + + + +Examples +"""""""" + + +.. parsed-literal:: + + third_order 1 regular 0.000001 + third_order 1 eskm 0.000001 + third_order 3 regular 0.00004 file third_order.dat + third_order 5 eskm 0.00000001 file third_order.dat binary yes + +Description +""""""""""" + +Calculate the third order force constant tensor by finite difference of the selected group, + +.. image:: JPG/third_order_force_constant.png + :align: center + +where Phi is the third order force constant tensor. + +The output of the command is the tensor, three elements at a time. The +three elements correspond to the three gamma elements for a specific i/alpha/j/beta/k. +The initial five numbers are i, alpha, j, beta, and k respectively. + +If the style eskm is selected, the tensor will be using energy units of 10 J/mol. +These units conform to eskm style from the dynamical\_matrix command, which +will simplify operations using dynamical matrices with third order tensors. + +Restrictions +"""""""""""" + + +The command collects a 9 times the number of atoms in the group on every single MPI rank, +so the memory requirements can be very significant for large systems. + +This command is part of the USER-PHONON package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix phonon ` :doc:`dynamical\_matrix ` + +Default +""""""" + +The default settings are file = "third\_order.dat", binary = no + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html -- GitLab From 8f946b765efa4f6b2a79ca2671003d4f395d0205 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sat, 2 Nov 2019 23:03:36 -0400 Subject: [PATCH 471/487] Add missing RST files --- doc/rst/Commands_structure.rst | 91 +++++ doc/rst/Howto_kappa.rst | 86 +++++ doc/rst/Python_shlib.rst | 86 +++++ doc/rst/Speed_bench.rst | 82 +++++ doc/rst/angle_hybrid.rst | 110 ++++++ doc/rst/compute_angle.rst | 62 ++++ doc/rst/compute_smd_internal_energy.rst | 60 ++++ doc/rst/compute_smd_rho.rst | 62 ++++ doc/rst/compute_temp_body.rst | 149 ++++++++ doc/rst/compute_temp_chunk.rst | 260 ++++++++++++++ doc/rst/dihedral_class2.rst | 202 +++++++++++ doc/rst/dihedral_spherical.rst | 104 ++++++ doc/rst/dump_molfile.rst | 145 ++++++++ doc/rst/fix_ave_atom.rst | 194 +++++++++++ doc/rst/fix_bond_create.rst | 265 ++++++++++++++ doc/rst/fix_mvv_dpd.rst | 119 +++++++ doc/rst/fix_spring_self.rst | 96 +++++ doc/rst/fix_wall.rst | 415 ++++++++++++++++++++++ doc/rst/pair_hybrid.rst | 444 ++++++++++++++++++++++++ doc/rst/pair_sdk.rst | 203 +++++++++++ 20 files changed, 3235 insertions(+) create mode 100644 doc/rst/Commands_structure.rst create mode 100644 doc/rst/Howto_kappa.rst create mode 100644 doc/rst/Python_shlib.rst create mode 100644 doc/rst/Speed_bench.rst create mode 100644 doc/rst/angle_hybrid.rst create mode 100644 doc/rst/compute_angle.rst create mode 100644 doc/rst/compute_smd_internal_energy.rst create mode 100644 doc/rst/compute_smd_rho.rst create mode 100644 doc/rst/compute_temp_body.rst create mode 100644 doc/rst/compute_temp_chunk.rst create mode 100644 doc/rst/dihedral_class2.rst create mode 100644 doc/rst/dihedral_spherical.rst create mode 100644 doc/rst/dump_molfile.rst create mode 100644 doc/rst/fix_ave_atom.rst create mode 100644 doc/rst/fix_bond_create.rst create mode 100644 doc/rst/fix_mvv_dpd.rst create mode 100644 doc/rst/fix_spring_self.rst create mode 100644 doc/rst/fix_wall.rst create mode 100644 doc/rst/pair_hybrid.rst create mode 100644 doc/rst/pair_sdk.rst diff --git a/doc/rst/Commands_structure.rst b/doc/rst/Commands_structure.rst new file mode 100644 index 0000000000..d04d2cd98e --- /dev/null +++ b/doc/rst/Commands_structure.rst @@ -0,0 +1,91 @@ +Input script structure +====================== + +This page describes the structure of a typical LAMMPS input script. +The examples directory in the LAMMPS distribution contains many sample +input scripts; it is discussed on the :doc:`Examples ` doc +page. + +A LAMMPS input script typically has 4 parts: + +1. Initialization +2. Atom definition +3. Settings +4. Run a simulation + +The last 2 parts can be repeated as many times as desired. I.e. run a +simulation, change some settings, run some more, etc. Each of the 4 +parts is now described in more detail. Remember that almost all +commands need only be used if a non-default value is desired. + +(1) Initialization + +Set parameters that need to be defined before atoms are created or +read-in from a file. + +The relevant commands are :doc:`units `, +:doc:`dimension `, :doc:`newton `, +:doc:`processors `, :doc:`boundary `, +:doc:`atom\_style `, :doc:`atom\_modify `. + +If force-field parameters appear in the files that will be read, these +commands tell LAMMPS what kinds of force fields are being used: +:doc:`pair\_style `, :doc:`bond\_style `, +:doc:`angle\_style `, :doc:`dihedral\_style `, +:doc:`improper\_style `. + +(2) Atom definition + +There are 3 ways to define atoms in LAMMPS. Read them in from a data +or restart file via the :doc:`read\_data ` or +:doc:`read\_restart ` commands. These files can contain +molecular topology information. Or create atoms on a lattice (with no +molecular topology), using these commands: :doc:`lattice `, +:doc:`region `, :doc:`create\_box `, +:doc:`create\_atoms `. The entire set of atoms can be +duplicated to make a larger simulation using the +:doc:`replicate ` command. + +(3) Settings + +Once atoms and molecular topology are defined, a variety of settings +can be specified: force field coefficients, simulation parameters, +output options, etc. + +Force field coefficients are set by these commands (they can also be +set in the read-in files): :doc:`pair\_coeff `, +:doc:`bond\_coeff `, :doc:`angle\_coeff `, +:doc:`dihedral\_coeff `, +:doc:`improper\_coeff `, +:doc:`kspace\_style `, :doc:`dielectric `, +:doc:`special\_bonds `. + +Various simulation parameters are set by these commands: +:doc:`neighbor `, :doc:`neigh\_modify `, +:doc:`group `, :doc:`timestep `, +:doc:`reset\_timestep `, :doc:`run\_style `, +:doc:`min\_style `, :doc:`min\_modify `. + +Fixes impose a variety of boundary conditions, time integration, and +diagnostic options. The :doc:`fix ` command comes in many flavors. + +Various computations can be specified for execution during a +simulation using the :doc:`compute `, +:doc:`compute\_modify `, and :doc:`variable ` +commands. + +Output options are set by the :doc:`thermo `, :doc:`dump `, +and :doc:`restart ` commands. + +(4) Run a simulation + +A molecular dynamics simulation is run using the :doc:`run ` +command. Energy minimization (molecular statics) is performed using +the :doc:`minimize ` command. A parallel tempering +(replica-exchange) simulation can be run using the +:doc:`temper ` command. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Howto_kappa.rst b/doc/rst/Howto_kappa.rst new file mode 100644 index 0000000000..d7fb3b3ee2 --- /dev/null +++ b/doc/rst/Howto_kappa.rst @@ -0,0 +1,86 @@ +Calculate thermal conductivity +============================== + +The thermal conductivity kappa of a material can be measured in at +least 4 ways using various options in LAMMPS. See the examples/KAPPA +directory for scripts that implement the 4 methods discussed here for +a simple Lennard-Jones fluid model. Also, see the :doc:`Howto viscosity ` doc page for an analogous discussion +for viscosity. + +The thermal conductivity tensor kappa is a measure of the propensity +of a material to transmit heat energy in a diffusive manner as given +by Fourier's law + +J = -kappa grad(T) + +where J is the heat flux in units of energy per area per time and +grad(T) is the spatial gradient of temperature. The thermal +conductivity thus has units of energy per distance per time per degree +K and is often approximated as an isotropic quantity, i.e. as a +scalar. + +The first method is to setup two thermostatted regions at opposite +ends of a simulation box, or one in the middle and one at the end of a +periodic box. By holding the two regions at different temperatures +with a :doc:`thermostatting fix `, the energy added to +the hot region should equal the energy subtracted from the cold region +and be proportional to the heat flux moving between the regions. See +the papers by :ref:`Ikeshoji and Hafskjold ` and +:ref:`Wirnsberger et al ` for details of this idea. Note +that thermostatting fixes such as :doc:`fix nvt `, :doc:`fix langevin `, and :doc:`fix temp/rescale ` store the cumulative energy they +add/subtract. + +Alternatively, as a second method, the :doc:`fix heat ` or +:doc:`fix ehex ` commands can be used in place of thermostats +on each of two regions to add/subtract specified amounts of energy to +both regions. In both cases, the resulting temperatures of the two +regions can be monitored with the "compute temp/region" command and +the temperature profile of the intermediate region can be monitored +with the :doc:`fix ave/chunk ` and :doc:`compute ke/atom ` commands. + +The third method is to perform a reverse non-equilibrium MD simulation +using the :doc:`fix thermal/conductivity ` +command which implements the rNEMD algorithm of Muller-Plathe. +Kinetic energy is swapped between atoms in two different layers of the +simulation box. This induces a temperature gradient between the two +layers which can be monitored with the :doc:`fix ave/chunk ` and :doc:`compute ke/atom ` commands. The fix tallies the +cumulative energy transfer that it performs. See the :doc:`fix thermal/conductivity ` command for +details. + +The fourth method is based on the Green-Kubo (GK) formula which +relates the ensemble average of the auto-correlation of the heat flux +to kappa. The heat flux can be calculated from the fluctuations of +per-atom potential and kinetic energies and per-atom stress tensor in +a steady-state equilibrated simulation. This is in contrast to the +two preceding non-equilibrium methods, where energy flows continuously +between hot and cold regions of the simulation box. + +The :doc:`compute heat/flux ` command can calculate +the needed heat flux and describes how to implement the Green\_Kubo +formalism using additional LAMMPS commands, such as the :doc:`fix ave/correlate ` command to calculate the needed +auto-correlation. See the doc page for the :doc:`compute heat/flux ` command for an example input script +that calculates the thermal conductivity of solid Ar via the GK +formalism. + + +---------- + + +.. _howto-Ikeshoji: + + + +**(Ikeshoji)** Ikeshoji and Hafskjold, Molecular Physics, 81, 251-261 +(1994). + +.. _howto-Wirnsberger: + + + +**(Wirnsberger)** Wirnsberger, Frenkel, and Dellago, J Chem Phys, 143, 124104 +(2015). + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Python_shlib.rst b/doc/rst/Python_shlib.rst new file mode 100644 index 0000000000..9dd1fbde6d --- /dev/null +++ b/doc/rst/Python_shlib.rst @@ -0,0 +1,86 @@ +Build LAMMPS as a shared library +================================ + +Build LAMMPS as a shared library using make +------------------------------------------- + +Instructions on how to build LAMMPS as a shared library are given on +the :doc:`Build\_basics ` doc page. A shared library is +one that is dynamically loadable, which is what Python requires to +wrap LAMMPS. On Linux this is a library file that ends in ".so", not +".a". + +From the src directory, type + + +.. parsed-literal:: + + make foo mode=shlib + +where foo is the machine target name, such as mpi or serial. +This should create the file liblammps\_foo.so in the src directory, as +well as a soft link liblammps.so, which is what the Python wrapper will +load by default. Note that if you are building multiple machine +versions of the shared library, the soft link is always set to the +most recently built version. + +.. note:: + + If you are building LAMMPS with an MPI or FFT library or other + auxiliary libraries (used by various packages), then all of these + extra libraries must also be shared libraries. If the LAMMPS + shared-library build fails with an error complaining about this, see + the :doc:`Build\_basics ` doc page. + +Build LAMMPS as a shared library using CMake +-------------------------------------------- + +When using CMake the following two options are necessary to generate the LAMMPS +shared library: + + +.. parsed-literal:: + + -D BUILD_LIB=on # enable building LAMMPS as a library + -D BUILD_SHARED_LIBS=on # enable building of LAMMPS shared library (both options are needed!) + +What this does is create a liblammps.so which contains the majority of LAMMPS +code. The generated lmp binary also dynamically links to this library. This +means that either this liblammps.so file has to be in the same directory, a system +library path (e.g. /usr/lib64/) or in the LD\_LIBRARY\_PATH. + +If you want to use the shared library with Python the recommended way is to create a virtualenv and use it as +CMAKE\_INSTALL\_PREFIX. + + +.. parsed-literal:: + + # create virtualenv + virtualenv --python=$(which python3) myenv3 + source myenv3/bin/activate + + # build library + mkdir build + cd build + cmake -D PKG_PYTHON=on -D BUILD_LIB=on -D BUILD_SHARED_LIBS=on -D CMAKE_INSTALL_PREFIX=$VIRTUAL_ENV ../cmake + make -j 4 + + # install into prefix + make install + +This will also install the Python module into your virtualenv. Since virtualenv +doesn't change your LD\_LIBRARY\_PATH, you still need to add its lib64 folder to +it, which contains the installed liblammps.so. + + +.. parsed-literal:: + + export LD_LIBRARY_PATH=$VIRTUAL_ENV/lib64:$LD_LIBRARY_PATH + +Starting Python outside (!) of your build directory, but with the virtualenv +enabled and with the LD\_LIBRARY\_PATH set gives you access to LAMMPS via Python. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/Speed_bench.rst b/doc/rst/Speed_bench.rst new file mode 100644 index 0000000000..8de5ee5d07 --- /dev/null +++ b/doc/rst/Speed_bench.rst @@ -0,0 +1,82 @@ +Benchmarks +========== + +Current LAMMPS performance is discussed on the `Benchmarks page `_ of the `LAMMPS website `_ +where timings and parallel efficiency are listed. The page has +several sections, which are briefly described below: + +* CPU performance on 5 standard problems, strong and weak scaling +* GPU and Xeon Phi performance on same and related problems +* Comparison of cost of interatomic potentials +* Performance of huge, billion-atom problems + +The 5 standard problems are as follow: + +#. LJ = atomic fluid, Lennard-Jones potential with 2.5 sigma cutoff (55 + neighbors per atom), NVE integration +#. Chain = bead-spring polymer melt of 100-mer chains, FENE bonds and LJ + pairwise interactions with a 2\^(1/6) sigma cutoff (5 neighbors per + atom), NVE integration +#. EAM = metallic solid, Cu EAM potential with 4.95 Angstrom cutoff (45 + neighbors per atom), NVE integration +#. Chute = granular chute flow, frictional history potential with 1.1 + sigma cutoff (7 neighbors per atom), NVE integration +#. Rhodo = rhodopsin protein in solvated lipid bilayer, CHARMM force + field with a 10 Angstrom LJ cutoff (440 neighbors per atom), + particle-particle particle-mesh (PPPM) for long-range Coulombics, NPT + integration + + +Input files for these 5 problems are provided in the bench directory +of the LAMMPS distribution. Each has 32,000 atoms and runs for 100 +timesteps. The size of the problem (number of atoms) can be varied +using command-line switches as described in the bench/README file. +This is an easy way to test performance and either strong or weak +scalability on your machine. + +The bench directory includes a few log.\* files that show performance +of these 5 problems on 1 or 4 cores of Linux desktop. The bench/FERMI +and bench/KEPLER dirs have input files and scripts and instructions +for running the same (or similar) problems using OpenMP or GPU or Xeon +Phi acceleration options. See the README files in those dirs and the +:doc:`Speed packages ` doc pages for instructions on how +to build LAMMPS and run on that kind of hardware. + +The bench/POTENTIALS directory has input files which correspond to the +table of results on the +`Potentials `_ section of +the Benchmarks web page. So you can also run those test problems on +your machine. + +The `billion-atom `_ section +of the Benchmarks web page has performance data for very large +benchmark runs of simple Lennard-Jones (LJ) models, which use the +bench/in.lj input script. + + +---------- + + +For all the benchmarks, a useful metric is the CPU cost per atom per +timestep. Since performance scales roughly linearly with problem size +and timesteps for all LAMMPS models (i.e. interatomic or coarse-grained +potentials), the run time of any problem using the same model (atom +style, force field, cutoff, etc) can then be estimated. + +Performance on a parallel machine can also be predicted from one-core +or one-node timings if the parallel efficiency can be estimated. The +communication bandwidth and latency of a particular parallel machine +affects the efficiency. On most machines LAMMPS will give a parallel +efficiency on these benchmarks above 50% so long as the number of +atoms/core is a few 100 or greater, and closer to 100% for large +numbers of atoms/core. This is for all-MPI mode with one MPI task per +core. For nodes with accelerator options or hardware (OpenMP, GPU, +Phi), you should first measure single node performance. Then you can +estimate parallel performance for multi-node runs using the same logic +as for all-MPI mode, except that now you will typically need many more +atoms/node to achieve good scalability. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/angle_hybrid.rst b/doc/rst/angle_hybrid.rst new file mode 100644 index 0000000000..e31df56e72 --- /dev/null +++ b/doc/rst/angle_hybrid.rst @@ -0,0 +1,110 @@ +.. index:: angle\_style hybrid + +angle\_style hybrid command +=========================== + +Syntax +"""""" + + +.. parsed-literal:: + + angle_style hybrid style1 style2 ... + +* style1,style2 = list of one or more angle styles + +Examples +"""""""" + + +.. parsed-literal:: + + angle_style hybrid harmonic cosine + angle_coeff 1 harmonic 80.0 30.0 + angle_coeff 2\* cosine 50.0 + +Description +""""""""""" + +The *hybrid* style enables the use of multiple angle styles in one +simulation. An angle style is assigned to each angle type. For +example, angles in a polymer flow (of angle type 1) could be computed +with a *harmonic* potential and angles in the wall boundary (of angle +type 2) could be computed with a *cosine* potential. The assignment +of angle type to style is made via the :doc:`angle\_coeff ` +command or in the data file. + +In the angle\_coeff commands, the name of an angle style must be added +after the angle type, with the remaining coefficients being those +appropriate to that style. In the example above, the 2 angle\_coeff +commands set angles of angle type 1 to be computed with a *harmonic* +potential with coefficients 80.0, 30.0 for K, theta0. All other angle +types (2-N) are computed with a *cosine* potential with coefficient +50.0 for K. + +If angle coefficients are specified in the data file read via the +:doc:`read\_data ` command, then the same rule applies. +E.g. "harmonic" or "cosine", must be added after the angle type, for each +line in the "Angle Coeffs" section, e.g. + + +.. parsed-literal:: + + Angle Coeffs + + 1 harmonic 80.0 30.0 + 2 cosine 50.0 + ... + +If *class2* is one of the angle hybrid styles, the same rule holds for +specifying additional BondBond (and BondAngle) coefficients either via +the input script or in the data file. I.e. *class2* must be added to +each line after the angle type. For lines in the BondBond (or +BondAngle) section of the data file for angle types that are not +*class2*\ , you must use an angle style of *skip* as a placeholder, e.g. + + +.. parsed-literal:: + + BondBond Coeffs + + 1 skip + 2 class2 3.6512 1.0119 1.0119 + ... + +Note that it is not necessary to use the angle style *skip* in the +input script, since BondBond (or BondAngle) coefficients need not be +specified at all for angle types that are not *class2*\ . + +An angle style of *none* with no additional coefficients can be used +in place of an angle style, either in a input script angle\_coeff +command or in the data file, if you desire to turn off interactions +for specific angle types. + + +---------- + + +Restrictions +"""""""""""" + + +This angle style can only be used if LAMMPS was built with the +MOLECULE package. See the :doc:`Build package ` doc page +for more info. + +Unlike other angle styles, the hybrid angle style does not store angle +coefficient info for individual sub-styles in a :doc:`binary restart files `. Thus when restarting a simulation from a restart +file, you need to re-specify angle\_coeff commands. + +Related commands +"""""""""""""""" + +:doc:`angle\_coeff ` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/compute_angle.rst b/doc/rst/compute_angle.rst new file mode 100644 index 0000000000..2b025ea217 --- /dev/null +++ b/doc/rst/compute_angle.rst @@ -0,0 +1,62 @@ +.. index:: compute angle + +compute angle command +===================== + +Syntax +"""""" + + +.. parsed-literal:: + + compute ID group-ID angle + +* ID, group-ID are documented in :doc:`compute ` command +* angle = style name of this compute command + +Examples +"""""""" + + +.. parsed-literal:: + + compute 1 all angle + +Description +""""""""""" + +Define a computation that extracts the angle energy calculated by each +of the angle sub-styles used in the "angle\_style +hybrid" angle\_hybrid.html command. These values are made accessible +for output or further processing by other commands. The group +specified for this command is ignored. + +This compute is useful when using :doc:`angle\_style hybrid ` if you want to know the portion of the total +energy contributed by one or more of the hybrid sub-styles. + +**Output info:** + +This compute calculates a global vector of length N where N is the +number of sub\_styles defined by the :doc:`angle\_style hybrid ` command, which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +:doc:`units `. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`compute pe `, :doc:`compute pair ` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/compute_smd_internal_energy.rst b/doc/rst/compute_smd_internal_energy.rst new file mode 100644 index 0000000000..b04494a415 --- /dev/null +++ b/doc/rst/compute_smd_internal_energy.rst @@ -0,0 +1,60 @@ +.. index:: compute smd/internal/energy + +compute smd/internal/energy command +=================================== + +Syntax +"""""" + + +.. parsed-literal:: + + compute ID group-ID smd/internal/energy + +* ID, group-ID are documented in :doc:`compute ` command +* smd/smd/internal/energy = style name of this compute command + +Examples +"""""""" + + +.. parsed-literal:: + + compute 1 all smd/internal/energy + +Description +""""""""""" + +Define a computation which outputs the per-particle enthalpy, i.e., +the sum of potential energy and heat. + +See `this PDF guide `_ to use Smooth +Mach Dynamics in LAMMPS. + +**Output Info:** + +This compute calculates a per-particle vector, which can be accessed +by any command that uses per-particle values from a compute as input. +See the :doc:`Howto output ` doc page for an overview of +LAMMPS output options. + +The per-particle vector values will be given in :doc:`units ` of energy. + +Restrictions +"""""""""""" + + +This compute is part of the USER-SMD package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. This compute can +only be used for particles which interact via the updated Lagrangian +or total Lagrangian SPH pair styles. + +**Related Commands:** + +Default +""""""" + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/compute_smd_rho.rst b/doc/rst/compute_smd_rho.rst new file mode 100644 index 0000000000..f3c2e1cc47 --- /dev/null +++ b/doc/rst/compute_smd_rho.rst @@ -0,0 +1,62 @@ +.. index:: compute smd/rho + +compute smd/rho command +======================= + +Syntax +"""""" + + +.. parsed-literal:: + + compute ID group-ID smd/rho + +* ID, group-ID are documented in :doc:`compute ` command +* smd/rho = style name of this compute command + +Examples +"""""""" + + +.. parsed-literal:: + + compute 1 all smd/rho + +Description +""""""""""" + +Define a computation that calculates the per-particle mass density. +The mass density is the mass of a particle which is constant during +the course of a simulation, divided by its volume, which can change +due to mechanical deformation. + +See `this PDF guide `_ to use Smooth +Mach Dynamics in LAMMPS. + +**Output info:** + +This compute calculates a per-particle vector, which can be accessed +by any command that uses per-particle values from a compute as input. +See the :doc:`Howto output ` doc page for an overview of +LAMMPS output options. + +The per-particle values will be in :doc:`units ` of mass over volume. + +Restrictions +"""""""""""" + + +This compute is part of the USER-SMD package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`compute smd/vol ` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/compute_temp_body.rst b/doc/rst/compute_temp_body.rst new file mode 100644 index 0000000000..e17227fe3e --- /dev/null +++ b/doc/rst/compute_temp_body.rst @@ -0,0 +1,149 @@ +.. index:: compute temp/body + +compute temp/body command +========================= + +Syntax +"""""" + + +.. parsed-literal:: + + compute ID group-ID temp/body keyword value ... + +* ID, group-ID are documented in :doc:`compute ` command +* temp/body = style name of this compute command +* zero or more keyword/value pairs may be appended +* keyword = *bias* or *dof* + + .. parsed-literal:: + + *bias* value = bias-ID + bias-ID = ID of a temperature compute that removes a velocity bias + *dof* value = *all* or *rotate* + all = compute temperature of translational and rotational degrees of freedom + rotate = compute temperature of just rotational degrees of freedom + + + +Examples +"""""""" + + +.. parsed-literal:: + + compute 1 all temp/body + compute myTemp mobile temp/body bias tempCOM + compute myTemp mobile temp/body dof rotate + +Description +""""""""""" + +Define a computation that calculates the temperature of a group of +body particles, including a contribution from both their +translational and rotational kinetic energy. This differs from the +usual :doc:`compute temp ` command, which assumes point +particles with only translational kinetic energy. + +Only body particles can be included in the group. For 3d particles, +each has 6 degrees of freedom (3 translational, 3 rotational). For 2d +body particles, each has 3 degrees of freedom (2 translational, 1 +rotational). + +.. note:: + + This choice for degrees of freedom (dof) assumes that all body + particles in your model will freely rotate, sampling all their + rotational dof. It is possible to use a combination of interaction + potentials and fixes that induce no torque or otherwise constrain some + of all of your particles so that this is not the case. Then there are + less dof and you should use the :doc:`compute\_modify extra ` command to adjust the dof accordingly. + +The translational kinetic energy is computed the same as is described +by the :doc:`compute temp ` command. The rotational +kinetic energy is computed as 1/2 I w\^2, where I is the inertia tensor +for the aspherical particle and w is its angular velocity, which is +computed from its angular momentum. + +A kinetic energy tensor, stored as a 6-element vector, is also +calculated by this compute. The formula for the components of the +tensor is the same as the above formula, except that v\^2 and w\^2 are +replaced by vx\*vy and wx\*wy for the xy component, and the appropriate +elements of the inertia tensor are used. The 6 components of the +vector are ordered xx, yy, zz, xy, xz, yz. + +The number of atoms contributing to the temperature is assumed to be +constant for the duration of the run; use the *dynamic* option of the +:doc:`compute\_modify ` command if this is not the case. + +This compute subtracts out translational degrees-of-freedom due to +fixes that constrain molecular motion, such as :doc:`fix shake ` and :doc:`fix rigid `. This means the +temperature of groups of atoms that include these constraints will be +computed correctly. If needed, the subtracted degrees-of-freedom can +be altered using the *extra* option of the +:doc:`compute\_modify ` command. + +See the :doc:`Howto thermostat ` doc page for a +discussion of different ways to compute temperature and perform +thermostatting. + + +---------- + + +The keyword/value option pairs are used in the following ways. + +For the *bias* keyword, *bias-ID* refers to the ID of a temperature +compute that removes a "bias" velocity from each atom. This allows +compute temp/sphere to compute its thermal temperature after the +translational kinetic energy components have been altered in a +prescribed way, e.g. to remove a flow velocity profile. Thermostats +that use this compute will work with this bias term. See the doc +pages for individual computes that calculate a temperature and the doc +pages for fixes that perform thermostatting for more details. + +For the *dof* keyword, a setting of *all* calculates a temperature +that includes both translational and rotational degrees of freedom. A +setting of *rotate* calculates a temperature that includes only +rotational degrees of freedom. + + +---------- + + +**Output info:** + +This compute calculates a global scalar (the temperature) and a global +vector of length 6 (KE tensor), which can be accessed by indices 1-6. +These values can be used by any command that uses global scalar or +vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output +options. + +The scalar value calculated by this compute is "intensive". The +vector values are "extensive". + +The scalar value will be in temperature :doc:`units `. The +vector values will be in energy :doc:`units `. + +Restrictions +"""""""""""" + + +This compute is part of the BODY package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. + +This compute requires that atoms store angular momentum and a +quaternion as defined by the :doc:`atom\_style body ` +command. + +Related commands +"""""""""""""""" + +:doc:`compute temp ` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/compute_temp_chunk.rst b/doc/rst/compute_temp_chunk.rst new file mode 100644 index 0000000000..cc9e70a0c5 --- /dev/null +++ b/doc/rst/compute_temp_chunk.rst @@ -0,0 +1,260 @@ +.. index:: compute temp/chunk + +compute temp/chunk command +========================== + +Syntax +"""""" + + +.. parsed-literal:: + + compute ID group-ID temp/chunk chunkID value1 value2 ... keyword value ... + +* ID, group-ID are documented in :doc:`compute ` command +* temp/chunk = style name of this compute command +* chunkID = ID of :doc:`compute chunk/atom ` command +* zero or more values can be listed as value1,value2,etc +* value = *temp* or *kecom* or *internal* + + .. parsed-literal:: + + temp = temperature of each chunk + kecom = kinetic energy of each chunk based on velocity of center of mass + internal = internal kinetic energy of each chunk + +* zero or more keyword/value pairs may be appended +* keyword = *com* or *bias* or *adof* or *cdof* + + .. parsed-literal:: + + *com* value = *yes* or *no* + yes = subtract center-of-mass velocity from each chunk before calculating temperature + no = do not subtract center-of-mass velocity + *bias* value = bias-ID + bias-ID = ID of a temperature compute that removes a velocity bias + *adof* value = dof_per_atom + dof_per_atom = define this many degrees-of-freedom per atom + *cdof* value = dof_per_chunk + dof_per_chunk = define this many degrees-of-freedom per chunk + + + +Examples +"""""""" + + +.. parsed-literal:: + + compute 1 fluid temp/chunk molchunk + compute 1 fluid temp/chunk molchunk temp internal + compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0 + +Description +""""""""""" + +Define a computation that calculates the temperature of a group of +atoms that are also in chunks, after optionally subtracting out the +center-of-mass velocity of each chunk. By specifying optional values, +it can also calculate the per-chunk temperature or energies of the +multiple chunks of atoms. + +In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom ` command, which assigns each atom +to a single chunk (or no chunk). The ID for this command is specified +as chunkID. For example, a single chunk could be the atoms in a +molecule or atoms in a spatial bin. See the :doc:`compute chunk/atom ` and :doc:`Howto chunk ` +doc pages for details of how chunks can be defined and examples of how +they can be used to measure properties of a system. + +The temperature is calculated by the formula KE = DOF/2 k T, where KE = +total kinetic energy of all atoms assigned to chunks (sum of 1/2 m +v\^2), DOF = the total number of degrees of freedom for those atoms, k += Boltzmann constant, and T = temperature. + +The DOF is calculated as N\*adof + Nchunk\*cdof, where N = number of +atoms contributing to the KE, adof = degrees of freedom per atom, and +cdof = degrees of freedom per chunk. By default adof = 2 or 3 = +dimensionality of system, as set via the :doc:`dimension ` +command, and cdof = 0.0. This gives the usual formula for +temperature. + +A kinetic energy tensor, stored as a 6-element vector, is also +calculated by this compute for use in the computation of a pressure +tensor. The formula for the components of the tensor is the same as +the above formula, except that v\^2 is replaced by vx\*vy for the xy +component, etc. The 6 components of the vector are ordered xx, yy, +zz, xy, xz, yz. + +Note that the number of atoms contributing to the temperature is +calculated each time the temperature is evaluated since it is assumed +the atoms may be dynamically assigned to chunks. Thus there is no +need to use the *dynamic* option of the +:doc:`compute\_modify ` command for this compute style. + +If any optional values are specified, then per-chunk quantities are +also calculated and stored in a global array, as described below. + +The *temp* value calculates the temperature for each chunk by the +formula KE = DOF/2 k T, where KE = total kinetic energy of the chunk +of atoms (sum of 1/2 m v\^2), DOF = the total number of degrees of +freedom for all atoms in the chunk, k = Boltzmann constant, and T = +temperature. + +The DOF in this case is calculated as N\*adof + cdof, where N = number +of atoms in the chunk, adof = degrees of freedom per atom, and cdof = +degrees of freedom per chunk. By default adof = 2 or 3 = +dimensionality of system, as set via the :doc:`dimension ` +command, and cdof = 0.0. This gives the usual formula for +temperature. + +The *kecom* value calculates the kinetic energy of each chunk as if +all its atoms were moving with the velocity of the center-of-mass of +the chunk. + +The *internal* value calculates the internal kinetic energy of each +chunk. The interal KE is summed over the atoms in the chunk using an +internal "thermal" velocity for each atom, which is its velocity minus +the center-of-mass velocity of the chunk. + + +---------- + + +Note that currently the global and per-chunk temperatures calculated +by this compute only include translational degrees of freedom for each +atom. No rotational degrees of freedom are included for finite-size +particles. Also no degrees of freedom are subtracted for any velocity +bias or constraints that are applied, such as :doc:`compute temp/partial `, or :doc:`fix shake ` +or :doc:`fix rigid `. This is because those degrees of +freedom (e.g. a constrained bond) could apply to sets of atoms that +are both included and excluded from a specific chunk, and hence the +concept is somewhat ill-defined. In some cases, you can use the +*adof* and *cdof* keywords to adjust the calculated degrees of freedom +appropriately, as explained below. + +Note that the per-chunk temperature calculated by this compute and the +:doc:`fix ave/chunk temp ` command can be different. +This compute calculates the temperature for each chunk for a single +snapshot. Fix ave/chunk can do that but can also time average those +values over many snapshots, or it can compute a temperature as if the +atoms in the chunk on different timesteps were collected together as +one set of atoms to calculate their temperature. This compute allows +the center-of-mass velocity of each chunk to be subtracted before +calculating the temperature; fix ave/chunk does not. + +.. note:: + + Only atoms in the specified group contribute to the calculations + performed by this compute. The :doc:`compute chunk/atom ` command defines its own group; + atoms will have a chunk ID = 0 if they are not in that group, + signifying they are not assigned to a chunk, and will thus also not + contribute to this calculation. You can specify the "all" group for + this command if you simply want to include atoms with non-zero chunk + IDs. + +The simplest way to output the per-chunk results of the compute +temp/chunk calculation to a file is to use the :doc:`fix ave/time ` command, for example: + + +.. parsed-literal:: + + compute cc1 all chunk/atom molecule + compute myChunk all temp/chunk cc1 temp + fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector + + +---------- + + +The keyword/value option pairs are used in the following ways. + +The *com* keyword can be used with a value of *yes* to subtract the +velocity of the center-of-mass for each chunk from the velocity of the +atoms in that chunk, before calculating either the global or per-chunk +temperature. This can be useful if the atoms are streaming or +otherwise moving collectively, and you wish to calculate only the +thermal temperature. + +For the *bias* keyword, *bias-ID* refers to the ID of a temperature +compute that removes a "bias" velocity from each atom. This also +allows calculation of the global or per-chunk temperature using only +the thermal temperature of atoms in each chunk after the translational +kinetic energy components have been altered in a prescribed way, +e.g. to remove a velocity profile. It also applies to the calculation +of the other per-chunk values, such as *kecom* or *internal*\ , which +involve the center-of-mass velocity of each chunk, which is calculated +after the velocity bias is removed from each atom. Note that the +temperature compute will apply its bias globally to the entire system, +not on a per-chunk basis. + +The *adof* and *cdof* keywords define the values used in the degree of +freedom (DOF) formulas used for the global or per-chunk temperature, +as described above. They can be used to calculate a more appropriate +temperature for some kinds of chunks. Here are 3 examples: + +If spatially binned chunks contain some number of water molecules and +:doc:`fix shake ` is used to make each molecule rigid, then +you could calculate a temperature with 6 degrees of freedom (DOF) (3 +translational, 3 rotational) per molecule by setting *adof* to 2.0. + +If :doc:`compute temp/partial ` is used with the +*bias* keyword to only allow the x component of velocity to contribute +to the temperature, then *adof* = 1.0 would be appropriate. + +If each chunk consists of a large molecule, with some number of its +bonds constrained by :doc:`fix shake ` or the entire molecule +by :doc:`fix rigid/small `, *adof* = 0.0 and *cdof* could be +set to the remaining degrees of freedom for the entire molecule +(entire chunk in this case), e.g. 6 for 3d, or 3 for 2d, for a rigid +molecule. + + +---------- + + +**Output info:** + +This compute calculates a global scalar (the temperature) and a global +vector of length 6 (KE tensor), which can be accessed by indices 1-6. +These values can be used by any command that uses global scalar or +vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output +options. + +This compute also optionally calculates a global array, if one or more +of the optional values are specified. The number of rows in the array += the number of chunks *Nchunk* as calculated by the specified +:doc:`compute chunk/atom ` command. The number of +columns is the number of specified values (1 or more). These values +can be accessed by any command that uses global array values from a +compute as input. Again, see the :doc:`Howto output ` doc +page for an overview of LAMMPS output options. + +The scalar value calculated by this compute is "intensive". The +vector values are "extensive". The array values are "intensive". + +The scalar value will be in temperature :doc:`units `. The +vector values will be in energy :doc:`units `. The array values +will be in temperature :doc:`units ` for the *temp* value, and in +energy :doc:`units ` for the *kecom* and *internal* values. + +Restrictions +"""""""""""" + + +The *com* and *bias* keywords cannot be used together. + +Related commands +"""""""""""""""" + +:doc:`compute temp `, :doc:`fix ave/chunk temp ` + +Default +""""""" + +The option defaults are com no, no bias, adof = dimensionality of the +system (2 or 3), and cdof = 0.0. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/dihedral_class2.rst b/doc/rst/dihedral_class2.rst new file mode 100644 index 0000000000..f8f6a01bc4 --- /dev/null +++ b/doc/rst/dihedral_class2.rst @@ -0,0 +1,202 @@ +.. index:: dihedral\_style class2 + +dihedral\_style class2 command +============================== + +dihedral\_style class2/omp command +================================== + +dihedral\_style class2/kk command +================================= + +Syntax +"""""" + + +.. parsed-literal:: + + dihedral_style class2 + +Examples +"""""""" + + +.. parsed-literal:: + + dihedral_style class2 + dihedral_coeff 1 100 75 100 70 80 60 + dihedral_coeff \* mbt 3.5945 0.1704 -0.5490 1.5228 + dihedral_coeff \* ebt 0.3417 0.3264 -0.9036 0.1368 0.0 -0.8080 1.0119 1.1010 + dihedral_coeff 2 at 0.0 -0.1850 -0.7963 -2.0220 0.0 -0.3991 110.2453 105.1270 + dihedral_coeff \* aat -13.5271 110.2453 105.1270 + dihedral_coeff \* bb13 0.0 1.0119 1.1010 + +Description +""""""""""" + +The *class2* dihedral style uses the potential + +.. image:: Eqs/dihedral_class2.jpg + :align: center + +where Ed is the dihedral term, Embt is a middle-bond-torsion term, +Eebt is an end-bond-torsion term, Eat is an angle-torsion term, Eaat +is an angle-angle-torsion term, and Ebb13 is a bond-bond-13 term. + +Theta1 and theta2 are equilibrium angles and r1 r2 r3 are equilibrium +bond lengths. + +See :ref:`(Sun) ` for a description of the COMPASS class2 force field. + +Coefficients for the Ed, Embt, Eebt, Eat, Eaat, and Ebb13 formulas +must be defined for each dihedral type via the +:doc:`dihedral\_coeff ` command as in the example above, +or in the data file or restart files read by the +:doc:`read\_data ` or :doc:`read\_restart ` +commands. + +These are the 6 coefficients for the Ed formula: + +* K1 (energy) +* phi1 (degrees) +* K2 (energy) +* phi2 (degrees) +* K3 (energy) +* phi3 (degrees) + +For the Embt formula, each line in a +:doc:`dihedral\_coeff ` command in the input script lists +5 coefficients, the first of which is "mbt" to indicate they are +MiddleBondTorsion coefficients. In a data file, these coefficients +should be listed under a "MiddleBondTorsion Coeffs" heading and you +must leave out the "mbt", i.e. only list 4 coefficients after the +dihedral type. + +* mbt +* A1 (energy/distance) +* A2 (energy/distance) +* A3 (energy/distance) +* r2 (distance) + +For the Eebt formula, each line in a +:doc:`dihedral\_coeff ` command in the input script lists +9 coefficients, the first of which is "ebt" to indicate they are +EndBondTorsion coefficients. In a data file, these coefficients +should be listed under a "EndBondTorsion Coeffs" heading and you must +leave out the "ebt", i.e. only list 8 coefficients after the dihedral +type. + +* ebt +* B1 (energy/distance) +* B2 (energy/distance) +* B3 (energy/distance) +* C1 (energy/distance) +* C2 (energy/distance) +* C3 (energy/distance) +* r1 (distance) +* r3 (distance) + +For the Eat formula, each line in a +:doc:`dihedral\_coeff ` command in the input script lists +9 coefficients, the first of which is "at" to indicate they are +AngleTorsion coefficients. In a data file, these coefficients should +be listed under a "AngleTorsion Coeffs" heading and you must leave out +the "at", i.e. only list 8 coefficients after the dihedral type. + +* at +* D1 (energy/radian) +* D2 (energy/radian) +* D3 (energy/radian) +* E1 (energy/radian) +* E2 (energy/radian) +* E3 (energy/radian) +* theta1 (degrees) +* theta2 (degrees) + +Theta1 and theta2 are specified in degrees, but LAMMPS converts them +to radians internally; hence the units of D and E are in +energy/radian. + +For the Eaat formula, each line in a +:doc:`dihedral\_coeff ` command in the input script lists +4 coefficients, the first of which is "aat" to indicate they are +AngleAngleTorsion coefficients. In a data file, these coefficients +should be listed under a "AngleAngleTorsion Coeffs" heading and you +must leave out the "aat", i.e. only list 3 coefficients after the +dihedral type. + +* aat +* M (energy/radian\^2) +* theta1 (degrees) +* theta2 (degrees) + +Theta1 and theta2 are specified in degrees, but LAMMPS converts them +to radians internally; hence the units of M are in energy/radian\^2. + +For the Ebb13 formula, each line in a +:doc:`dihedral\_coeff ` command in the input script lists +4 coefficients, the first of which is "bb13" to indicate they are +BondBond13 coefficients. In a data file, these coefficients should be +listed under a "BondBond13 Coeffs" heading and you must leave out the +"bb13", i.e. only list 3 coefficients after the dihedral type. + +* bb13 +* N (energy/distance\^2) +* r1 (distance) +* r3 (distance) + + +---------- + + +Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the :doc:`Speed packages ` doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the +:doc:`suffix ` command in your input script. + +See the :doc:`Speed packages ` doc page for more +instructions on how to use the accelerated styles effectively. + + +---------- + + +Restrictions +"""""""""""" + + +This dihedral style can only be used if LAMMPS was built with the +CLASS2 package. See the :doc:`Build package ` doc +page for more info. + +Related commands +"""""""""""""""" + +:doc:`dihedral\_coeff ` + +**Default:** none + + +---------- + + +.. _dihedral-Sun: + + + +**(Sun)** Sun, J Phys Chem B 102, 7338-7364 (1998). + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/dihedral_spherical.rst b/doc/rst/dihedral_spherical.rst new file mode 100644 index 0000000000..4c59e7297f --- /dev/null +++ b/doc/rst/dihedral_spherical.rst @@ -0,0 +1,104 @@ +.. index:: dihedral\_style spherical + +dihedral\_style spherical command +================================= + +Syntax +"""""" + + +.. parsed-literal:: + + dihedral_style spherical + +Examples +"""""""" + + +.. parsed-literal:: + + dihedral_coeff 1 1 286.1 1 124 1 1 90.0 0 1 90.0 0 + dihedral_coeff 1 3 69.3 1 93.9 1 1 90 0 1 90 0 & + 49.1 0 0.00 0 1 74.4 1 0 0.00 0 & + 25.2 0 0.00 0 0 0.00 0 1 48.1 1 + +Description +""""""""""" + +The *spherical* dihedral style uses the potential: + +.. image:: JPG/dihedral_spherical_angles.jpg + :align: center + +.. image:: Eqs/dihedral_spherical.jpg + :align: center + +For this dihedral style, the energy can be any function that combines the +4-body dihedral-angle (phi) and the two 3-body bond-angles (theta1, theta2). +For this reason, there is usually no need to define 3-body "angle" forces +separately for the atoms participating in these interactions. +It is probably more efficient to incorporate 3-body angle forces into +the dihedral interaction even if it requires adding additional terms to +the expansion (as was done in the second example). A careful choice of +parameters can prevent singularities that occur with traditional +force-fields whenever theta1 or theta2 approach 0 or 180 degrees. + +The last example above corresponds to an interaction with a single energy +minima located near phi=93.9, theta1=74.4, theta2=48.1 degrees, and it remains +numerically stable at all angles (phi, theta1, theta2). In this example, +the coefficients 49.1, and 25.2 can be physically interpreted as the +harmonic spring constants for theta1 and theta2 around their minima. +The coefficient 69.3 is the harmonic spring constant for phi after +division by sin(74.4)\*sin(48.1) (the minima positions for theta1 and theta2). + +The following coefficients must be defined for each dihedral type via the +:doc:`dihedral\_coeff ` command as in the example above, or in +the Dihedral Coeffs section of a data file read by the +:doc:`read\_data ` command: + +* n (integer >= 1) +* C1 (energy) +* K1 (typically an integer) +* a1 (degrees) +* u1 (typically 0.0 or 1.0) +* L1 (typically an integer) +* b1 (degrees, typically 0.0 or 90.0) +* v1 (typically 0.0 or 1.0) +* M1 (typically an integer) +* c1 (degrees, typically 0.0 or 90.0) +* w1 (typically 0.0 or 1.0) +* [...] +* Cn (energy) +* Kn (typically an integer) +* an (degrees) +* un (typically 0.0 or 1.0) +* Ln (typically an integer) +* bn (degrees, typically 0.0 or 90.0) +* vn (typically 0.0 or 1.0) +* Mn (typically an integer) +* cn (degrees, typically 0.0 or 90.0) +* wn (typically 0.0 or 1.0) + + +---------- + + +Restrictions +"""""""""""" + + +This dihedral style can only be used if LAMMPS was built with the +USER\_MISC package. See the :doc:`Build package ` doc +page for more info. + +Related commands +"""""""""""""""" + +:doc:`dihedral\_coeff ` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/dump_molfile.rst b/doc/rst/dump_molfile.rst new file mode 100644 index 0000000000..4c03def9b7 --- /dev/null +++ b/doc/rst/dump_molfile.rst @@ -0,0 +1,145 @@ +.. index:: dump molfile + +dump molfile command +==================== + +Syntax +"""""" + + +.. parsed-literal:: + + dump ID group-ID molfile N file format path + +* ID = user-assigned name for the dump +* group-ID = ID of the group of atoms to be imaged +* molfile = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump ` doc page) +* N = dump every this many timesteps +* file = name of file to write to +* format = file format to be used +* path = file path with plugins (optional) + + +Examples +"""""""" + + +.. parsed-literal:: + + dump mf1 all molfile 10 melt1.xml hoomd + dump mf2 all molfile 10 melt2-\*.pdb pdb . + dump mf3 all molfile 50 melt3.xyz xyz .:/home/akohlmey/vmd/plugins/LINUX/molfile + +Description +""""""""""" + +Dump a snapshot of atom coordinates and selected additional quantities +to one or more files every N timesteps in one of several formats. +Only information for atoms in the specified group is dumped. This +specific dump style uses molfile plugins that are bundled with the +`VMD `_ molecular visualization and +analysis program. + +Unless the filename contains a \* character, the output will be written +to one single file with the specified format. Otherwise there will be +one file per snapshot and the \* will be replaced by the time step number +when the snapshot is written. + +.. note:: + + Because periodic boundary conditions are enforced only on + timesteps when neighbor lists are rebuilt, the coordinates of an atom + written to a dump file may be slightly outside the simulation box. + +The molfile plugin API has a few restrictions that have to be honored +by this dump style: the number of atoms must not change, the atoms +must be sorted, outside of the coordinates no change in atom properties +(like type, mass, charge) will be recorded. + + +---------- + + +The *format* keyword determines what format is used to write out the +dump. For this to work, LAMMPS must be able to find and load a +compatible molfile plugin that supports this format. Settings made via +the :doc:`dump\_modify ` command can alter per atom properties +like element names. + +The *path* keyword determines which in directories. This is a "path" +like other search paths, i.e. it can contain multiple directories +separated by a colon (or semi-colon on windows). This keyword is +optional and default to ".", the current directory. + +The *unwrap* option of the :doc:`dump\_modify ` command allows +coordinates to be written "unwrapped" by the image flags for each atom. +Unwrapped means that if the atom has passed through a periodic boundary +one or more times, the value is printed for what the coordinate would be +if it had not been wrapped back into the periodic box. Note that these +coordinates may thus be far outside the box size stored with the +snapshot. + + +---------- + + +Dumps are performed on timesteps that are a multiple of N (including +timestep 0) and on the last timestep of a minimization if the +minimization converges. Note that this means a dump will not be +performed on the initial timestep after the dump command is invoked, +if the current timestep is not a multiple of N. This behavior can be +changed via the :doc:`dump\_modify first ` command, which can +be useful if the dump command is invoked after a minimization ended on +an arbitrary timestep. N can be changed between runs by using the +:doc:`dump\_modify every ` command. The :doc:`dump\_modify every ` command also allows a variable to be used to +determine the sequence of timesteps on which dump files are written. + + +---------- + + +Restrictions +"""""""""""" + + +The *molfile* dump style is part of the USER-MOLFILE package. It is +only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. + +Molfile plugins provide a consistent programming interface to read and +write file formats commonly used in molecular simulations. The +USER-MOLFILE package only provides the interface code, not the plugins. +These can be obtained from a VMD installation which has to match the +platform that you are using to compile LAMMPS for. By adding plugins +to VMD, support for new file formats can be added to LAMMPS (or VMD +or other programs that use them) without having to re-compile the +application itself. The plugins are installed in the directory: +/plugins//molfile + +.. note:: + + while the programming interface (API) to the plugins is backward + compatible, the binary interface (ABI) has been changing over time, so + it is necessary to compile this package with the plugin header files + from VMD that match the binary plugins. These header files in the + directory: /plugins/include For convenience, the package ships + with a set of header files that are compatible with VMD 1.9 and 1.9.1 + (June 2012) + + +---------- + + +Related commands +"""""""""""""""" + +:doc:`dump `, :doc:`dump\_modify `, :doc:`undump ` + +Default +""""""" + +The default path is ".". All other properties have to be specified. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/fix_ave_atom.rst b/doc/rst/fix_ave_atom.rst new file mode 100644 index 0000000000..2886eb8f4e --- /dev/null +++ b/doc/rst/fix_ave_atom.rst @@ -0,0 +1,194 @@ +.. index:: fix ave/atom + +fix ave/atom command +==================== + +Syntax +"""""" + + +.. parsed-literal:: + + fix ID group-ID ave/atom Nevery Nrepeat Nfreq value1 value2 ... + +* ID, group-ID are documented in :doc:`fix ` command +* ave/atom = style name of this fix command +* Nevery = use input values every this many timesteps +* Nrepeat = # of times to use input values for calculating averages +* Nfreq = calculate averages every this many timesteps + one or more input values can be listed +* value = x, y, z, vx, vy, vz, fx, fy, fz, c\_ID, c\_ID[i], f\_ID, f\_ID[i], v\_name + + .. parsed-literal:: + + x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component) + c_ID = per-atom vector calculated by a compute with ID + c_ID[I] = Ith column of per-atom array calculated by a compute with ID, I can include wildcard (see below) + f_ID = per-atom vector calculated by a fix with ID + f_ID[I] = Ith column of per-atom array calculated by a fix with ID, I can include wildcard (see below) + v_name = per-atom vector calculated by an atom-style variable with name + + + +Examples +"""""""" + + +.. parsed-literal:: + + fix 1 all ave/atom 1 100 100 vx vy vz + fix 1 all ave/atom 10 20 1000 c_my_stress[1] + fix 1 all ave/atom 10 20 1000 c_my_stress[\*] + +Description +""""""""""" + +Use one or more per-atom vectors as inputs every few timesteps, and +average them atom by atom over longer timescales. The resulting +per-atom averages can be used by other :doc:`output commands ` such as the :doc:`fix ave/chunk ` or :doc:`dump custom ` commands. + +The group specified with the command means only atoms within the group +have their averages computed. Results are set to 0.0 for atoms not in +the group. + +Each input value can be an atom attribute (position, velocity, force +component) or can be the result of a :doc:`compute ` or +:doc:`fix ` or the evaluation of an atom-style +:doc:`variable `. In the latter cases, the compute, fix, or +variable must produce a per-atom vector, not a global quantity or +local quantity. If you wish to time-average global quantities from a +compute, fix, or variable, then see the :doc:`fix ave/time ` command. + +Each per-atom value of each input vector is averaged independently. + +:doc:`Computes ` that produce per-atom vectors or arrays are +those which have the word *atom* in their style name. See the doc +pages for individual :doc:`fixes ` to determine which ones produce +per-atom vectors or arrays. :doc:`Variables ` of style *atom* +are the only ones that can be used with this fix since they produce +per-atom vectors. + +Note that for values from a compute or fix, the bracketed index I can +be specified using a wildcard asterisk with the index to effectively +specify multiple values. This takes the form "\*" or "\*n" or "n\*" or +"m\*n". If N = the size of the vector (for *mode* = scalar) or the +number of columns in the array (for *mode* = vector), then an asterisk +with no numeric values means all indices from 1 to N. A leading +asterisk means all indices from 1 to n (inclusive). A trailing +asterisk means all indices from n to N (inclusive). A middle asterisk +means all indices from m to n (inclusive). + +Using a wildcard is the same as if the individual columns of the array +had been listed one by one. E.g. these 2 fix ave/atom commands are +equivalent, since the :doc:`compute stress/atom ` +command creates a per-atom array with 6 columns: + + +.. parsed-literal:: + + compute my_stress all stress/atom NULL + fix 1 all ave/atom 10 20 1000 c_my_stress[\*] + fix 1 all ave/atom 10 20 1000 c_my_stress[1] c_my_stress[1] & + c_my_stress[3] c_my_stress[4] & + c_my_stress[5] c_my_stress[6] + + +---------- + + +The *Nevery*\ , *Nrepeat*\ , and *Nfreq* arguments specify on what +timesteps the input values will be used in order to contribute to the +average. The final averaged quantities are generated on timesteps +that are a multiple of *Nfreq*\ . The average is over *Nrepeat* +quantities, computed in the preceding portion of the simulation every +*Nevery* timesteps. *Nfreq* must be a multiple of *Nevery* and +*Nevery* must be non-zero even if *Nrepeat* is 1. Also, the timesteps +contributing to the average value cannot overlap, +i.e. Nrepeat\*Nevery can not exceed Nfreq. + +For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on +timesteps 90,92,94,96,98,100 will be used to compute the final average +on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on +timestep 200, etc. + + +---------- + + +The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are +self-explanatory. Note that other atom attributes can be used as +inputs to this fix by using the :doc:`compute property/atom ` command and then specifying +an input value from that compute. + +.. note:: + + The x,y,z attributes are values that are re-wrapped inside the + periodic box whenever an atom crosses a periodic boundary. Thus if + you time average an atom that spends half its time on either side of + the periodic box, you will get a value in the middle of the box. If + this is not what you want, consider averaging unwrapped coordinates, + which can be provided by the :doc:`compute property/atom ` command via its xu,yu,zu + attributes. + +If a value begins with "c\_", a compute ID must follow which has been +previously defined in the input script. If no bracketed term is +appended, the per-atom vector calculated by the compute is used. If a +bracketed term containing an index I is appended, the Ith column of +the per-atom array calculated by the compute is used. Users can also +write code for their own compute styles and :doc:`add them to LAMMPS `. See the discussion above for how I can +be specified with a wildcard asterisk to effectively specify multiple +values. + +If a value begins with "f\_", a fix ID must follow which has been +previously defined in the input script. If no bracketed term is +appended, the per-atom vector calculated by the fix is used. If a +bracketed term containing an index I is appended, the Ith column of +the per-atom array calculated by the fix is used. Note that some +fixes only produce their values on certain timesteps, which must be +compatible with *Nevery*\ , else an error will result. Users can also +write code for their own fix styles and :doc:`add them to LAMMPS `. See the discussion above for how I can be +specified with a wildcard asterisk to effectively specify multiple +values. + +If a value begins with "v\_", a variable name must follow which has +been previously defined in the input script as an :doc:`atom-style variable ` Variables of style *atom* can reference +thermodynamic keywords, or invoke other computes, fixes, or variables +when they are evaluated, so this is a very general means of generating +per-atom quantities to time average. + + +---------- + + +**Restart, fix\_modify, output, run start/stop, minimize info:** + +No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix\_modify ` options +are relevant to this fix. No global scalar or vector quantities are +stored by this fix for access by various :doc:`output commands `. + +This fix produces a per-atom vector or array which can be accessed by +various :doc:`output commands `. A vector is produced if +only a single quantity is averaged by this fix. If two or more +quantities are averaged, then an array of values is produced. The +per-atom values can only be accessed on timesteps that are multiples +of *Nfreq* since that is when averaging is performed. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`compute `, :doc:`fix ave/histo `, :doc:`fix ave/chunk `, :doc:`fix ave/time `, +:doc:`variable `, + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/fix_bond_create.rst b/doc/rst/fix_bond_create.rst new file mode 100644 index 0000000000..9a11558e83 --- /dev/null +++ b/doc/rst/fix_bond_create.rst @@ -0,0 +1,265 @@ +.. index:: fix bond/create + +fix bond/create command +======================= + +Syntax +"""""" + + +.. parsed-literal:: + + fix ID group-ID bond/create Nevery itype jtype Rmin bondtype keyword values ... + +* ID, group-ID are documented in :doc:`fix ` command +* bond/create = style name of this fix command +* Nevery = attempt bond creation every this many steps +* itype,jtype = atoms of itype can bond to atoms of jtype +* Rmin = 2 atoms separated by less than Rmin can bond (distance units) +* bondtype = type of created bonds +* zero or more keyword/value pairs may be appended to args +* keyword = *iparam* or *jparam* or *prob* or *atype* or *dtype* or *itype* + + .. parsed-literal:: + + *iparam* values = maxbond, newtype + maxbond = max # of bonds of bondtype the itype atom can have + newtype = change the itype atom to this type when maxbonds exist + *jparam* values = maxbond, newtype + maxbond = max # of bonds of bondtype the jtype atom can have + newtype = change the jtype atom to this type when maxbonds exist + *prob* values = fraction seed + fraction = create a bond with this probability if otherwise eligible + seed = random number seed (positive integer) + *atype* value = angletype + angletype = type of created angles + *dtype* value = dihedraltype + dihedraltype = type of created dihedrals + *itype* value = impropertype + impropertype = type of created impropers + + + +Examples +"""""""" + + +.. parsed-literal:: + + fix 5 all bond/create 10 1 2 0.8 1 + fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 + fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 atype 1 dtype 2 + +Description +""""""""""" + +Create bonds between pairs of atoms as a simulation runs according to +specified criteria. This can be used to model cross-linking of +polymers, the formation of a percolation network, etc. In this +context, a bond means an interaction between a pair of atoms computed +by the :doc:`bond\_style ` command. Once the bond is created +it will be permanently in place. Optionally, the creation of a bond +can also create angle, dihedral, and improper interactions that bond +is part of. See the discussion of the *atype*\ , *dtype*\ , and *itype* +keywords below. + +This is different than a :doc:`pairwise ` bond-order +potential such as Tersoff or AIREBO which infers bonds and many-body +interactions based on the current geometry of a small cluster of atoms +and effectively creates and destroys bonds and higher-order many-body +interactions from timestep to timestep as atoms move. + +A check for possible new bonds is performed every *Nevery* timesteps. +If two atoms I,J are within a distance *Rmin* of each other, if I is +of atom type *itype*\ , if J is of atom type *jtype*\ , if both I and J +are in the specified fix group, if a bond does not already exist +between I and J, and if both I and J meet their respective *maxbond* +requirement (explained below), then I,J is labeled as a "possible" +bond pair. + +If several atoms are close to an atom, it may have multiple possible +bond partners. Every atom checks its list of possible bond partners +and labels the closest such partner as its "sole" bond partner. After +this is done, if atom I has atom J as its sole partner, and atom J has +atom I as its sole partner, then the I,J bond is "eligible" to be +formed. + +Note that these rules mean an atom will only be part of at most one +created bond on a given timestep. It also means that if atom I +chooses atom J as its sole partner, but atom J chooses atom K is its +sole partner (due to Rjk < Rij), then this means atom I will not form +a bond on this timestep, even if it has other possible bond partners. + +It is permissible to have *itype* = *jtype*\ . *Rmin* must be <= the +pairwise cutoff distance between *itype* and *jtype* atoms, as defined +by the :doc:`pair\_style ` command. + +The *iparam* and *jparam* keywords can be used to limit the bonding +functionality of the participating atoms. Each atom keeps track of +how many bonds of *bondtype* it already has. If atom I of +itype already has *maxbond* bonds (as set by the *iparam* +keyword), then it will not form any more. Likewise for atom J. If +*maxbond* is set to 0, then there is no limit on the number of bonds +that can be formed with that atom. + +The *newtype* value for *iparam* and *jparam* can be used to change +the atom type of atom I or J when it reaches *maxbond* number of bonds +of type *bondtype*\ . This means it can now interact in a pairwise +fashion with other atoms in a different way by specifying different +:doc:`pair\_coeff ` coefficients. If you do not wish the +atom type to change, simply specify *newtype* as *itype* or *jtype*\ . + +The *prob* keyword can also effect whether an eligible bond is +actually created. The *fraction* setting must be a value between 0.0 +and 1.0. A uniform random number between 0.0 and 1.0 is generated and +the eligible bond is only created if the random number < fraction. + +Any bond that is created is assigned a bond type of *bondtype* + +When a bond is created, data structures within LAMMPS that store bond +topology are updated to reflect the creation. If the bond is part of +new 3-body (angle) or 4-body (dihedral, improper) interactions, you +can choose to create new angles, dihedrals, impropers as well, using +the *atype*\ , *dtype*\ , and *itype* keywords. All of these changes +typically affect pairwise interactions between atoms that are now part +of new bonds, angles, etc. + +.. note:: + + One data structure that is not updated when a bond breaks are + the molecule IDs stored by each atom. Even though two molecules + become one molecule due to the created bond, all atoms in the new + molecule retain their original molecule IDs. + +If the *atype* keyword is used and if an angle potential is defined +via the :doc:`angle\_style ` command, then any new 3-body +interactions inferred by the creation of a bond will create new angles +of type *angletype*\ , with parameters assigned by the corresponding +:doc:`angle\_coeff ` command. Likewise, the *dtype* and +*itype* keywords will create new dihedrals and impropers of type +*dihedraltype* and *impropertype*\ . + +.. note:: + + To create a new bond, the internal LAMMPS data structures that + store this information must have space for it. When LAMMPS is + initialized from a data file, the list of bonds is scanned and the + maximum number of bonds per atom is tallied. If some atom will + acquire more bonds than this limit as this fix operates, then the + "extra bond per atom" parameter must be set to allow for it. Ditto + for "extra angle per atom", "extra dihedral per atom", and "extra + improper per atom" if angles, dihedrals, or impropers are being added + when bonds are created. See the :doc:`read\_data ` or + :doc:`create\_box ` command for more details. Note that a + data file with no atoms can be used if you wish to add non-bonded + atoms via the :doc:`create atoms ` command, e.g. for a + percolation simulation. + +.. note:: + + LAMMPS stores and maintains a data structure with a list of the + 1st, 2nd, and 3rd neighbors of each atom (within the bond topology of + the system) for use in weighting pairwise interactions for bonded + atoms. Note that adding a single bond always adds a new 1st neighbor + but may also induce \*many\* new 2nd and 3rd neighbors, depending on the + molecular topology of your system. The "extra special per atom" + parameter must typically be set to allow for the new maximum total + size (1st + 2nd + 3rd neighbors) of this per-atom list. There are 2 + ways to do this. See the :doc:`read\_data ` or + :doc:`create\_box ` commands for details. + +.. note:: + + Even if you do not use the *atype*\ , *dtype*\ , or *itype* + keywords, the list of topological neighbors is updated for atoms + affected by the new bond. This in turn affects which neighbors are + considered for pairwise interactions, using the weighting rules set by + the :doc:`special\_bonds ` command. Consider a new bond + created between atoms I,J. If J has a bonded neighbor K, then K + becomes a 2nd neighbor of I. Even if the *atype* keyword is not used + to create angle I-J-K, the pairwise interaction between I and K will + be potentially turned off or weighted by the 1-3 weighting specified + by the :doc:`special\_bonds ` command. This is the case + even if the "angle yes" option was used with that command. The same + is true for 3rd neighbors (1-4 interactions), the *dtype* keyword, and + the "dihedral yes" option used with the + :doc:`special\_bonds ` command. + +Note that even if your simulation starts with no bonds, you must +define a :doc:`bond\_style ` and use the +:doc:`bond\_coeff ` command to specify coefficients for the +*bondtype*\ . Similarly, if new atom types are specified by the +*iparam* or *jparam* keywords, they must be within the range of atom +types allowed by the simulation and pairwise coefficients must be +specified for the new types. + +Computationally, each timestep this fix operates, it loops over +neighbor lists and computes distances between pairs of atoms in the +list. It also communicates between neighboring processors to +coordinate which bonds are created. Moreover, if any bonds are +created, neighbor lists must be immediately updated on the same +timestep. This is to insure that any pairwise interactions that +should be turned "off" due to a bond creation, because they are now +excluded by the presence of the bond and the settings of the +:doc:`special\_bonds ` command, will be immediately +recognized. All of these operations increase the cost of a timestep. +Thus you should be cautious about invoking this fix too frequently. + +You can dump out snapshots of the current bond topology via the :doc:`dump local ` command. + +.. note:: + + Creating a bond typically alters the energy of a system. You + should be careful not to choose bond creation criteria that induce a + dramatic change in energy. For example, if you define a very stiff + harmonic bond and create it when 2 atoms are separated by a distance + far from the equilibrium bond length, then the 2 atoms will oscillate + dramatically when the bond is formed. More generally, you may need to + thermostat your system to compensate for energy changes resulting from + created bonds (and angles, dihedrals, impropers). + + +---------- + + +**Restart, fix\_modify, output, run start/stop, minimize info:** + +No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix\_modify ` options +are relevant to this fix. + +This fix computes two statistics which it stores in a global vector of +length 2, which can be accessed by various :doc:`output commands `. The vector values calculated by this fix +are "intensive". + +These are the 2 quantities: + +* (1) # of bonds created on the most recent creation timestep +* (2) cumulative # of bonds created + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. + +Restrictions +"""""""""""" + + +This fix is part of the MC package. It is only enabled if LAMMPS was +built with that package. See the :doc:`Build package ` +doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix bond/break `, :doc:`fix bond/react `, :doc:`fix bond/swap `, +:doc:`dump local `, :doc:`special\_bonds ` + +Default +""""""" + +The option defaults are iparam = (0,itype), jparam = (0,jtype), and +prob = 1.0. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/fix_mvv_dpd.rst b/doc/rst/fix_mvv_dpd.rst new file mode 100644 index 0000000000..9c9471fd71 --- /dev/null +++ b/doc/rst/fix_mvv_dpd.rst @@ -0,0 +1,119 @@ +.. index:: fix mvv/dpd + +fix mvv/dpd command +=================== + +fix mvv/edpd command +==================== + +fix mvv/tdpd command +==================== + +Syntax +"""""" + + +.. parsed-literal:: + + fix ID group-ID mvv/dpd lambda + + fix ID group-ID mvv/edpd lambda + + fix ID group-ID mvv/tdpd lambda + +* ID, group-ID are documented in :doc:`fix ` command +* mvv/dpd, mvv/edpd, mvv/tdpd = style name of this fix command +* lambda = (optional) relaxation parameter (unitless) + +Examples +"""""""" + + +.. parsed-literal:: + + 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 + +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: + +.. image:: Eqs/fix_mvv_dpd.jpg + :align: center + +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 optional. +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 +:ref:`Groot `. + +Fix *mvv/dpd* updates the position and velocity of each atom. It can +be used with the :doc:`pair\_style mdpd ` command or other +pair styles such as :doc:`pair dpd `. + +Fix *mvv/edpd* updates the per-atom temperature, in addition to +position and velocity, and must be used with the :doc:`pair\_style edpd ` command. + +Fix *mvv/tdpd* updates the per-atom chemical concentration, in +addition to position and velocity, and must be used with the +:doc:`pair\_style tdpd ` command. + + +---------- + + +**Restart, fix\_modify, output, run start/stop, minimize info:** + +No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix\_modify ` options +are relevant to this fix. No global or per-atom quantities are stored +by this fix for access by various :doc:`output commands `. +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. + +Restrictions +"""""""""""" + + +This fix is part of the USER-MESO package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair\_style mdpd `, :doc:`pair\_style edpd `, +:doc:`pair\_style tdpd ` + +Default +""""""" + +The default value for the optional *lambda* parameter is 0.5. + + +---------- + + +.. _Groot2: + + + +**(Groot)** Groot and Warren, J Chem Phys, 107: 4423-4435 (1997). DOI: +10.1063/1.474784 + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/fix_spring_self.rst b/doc/rst/fix_spring_self.rst new file mode 100644 index 0000000000..d061c96eba --- /dev/null +++ b/doc/rst/fix_spring_self.rst @@ -0,0 +1,96 @@ +.. index:: fix spring/self + +fix spring/self command +======================= + +Syntax +"""""" + + +.. parsed-literal:: + + fix ID group-ID spring/self K dir + +* ID, group-ID are documented in :doc:`fix ` command +* spring/self = style name of this fix command +* K = spring constant (force/distance units) +* dir = xyz, xy, xz, yz, x, y, or z (optional, default: xyz) + +Examples +"""""""" + + +.. parsed-literal:: + + fix tether boundary-atoms spring/self 10.0 + fix zrest move spring/self 10.0 z + +Description +""""""""""" + +Apply a spring force independently to each atom in the group to tether +it to its initial position. The initial position for each atom is its +location at the time the fix command was issued. At each timestep, +the magnitude of the force on each atom is -Kr, where r is the +displacement of the atom from its current position to its initial +position. The distance r correctly takes into account any crossings +of periodic boundary by the atom since it was in its initial +position. + +With the (optional) dir flag, one can select in which direction the +spring force is applied. By default, the restraint is applied in all +directions, but it can be limited to the xy-, xz-, yz-plane and the +x-, y-, or z-direction, thus restraining the atoms to a line or a +plane, respectively. + +**Restart, fix\_modify, output, run start/stop, minimize info:** + +This fix writes the original coordinates of tethered atoms to :doc:`binary restart files `, so that the spring effect will be the +same in a restarted simulation. See the +:doc:`read\_restart ` command for info on how to re-specify +a fix in an input script that reads a restart file, so that the +operation of the fix continues in an uninterrupted fashion. + +The :doc:`fix\_modify ` *energy* option is supported by this +fix to add the energy stored in the per-atom springs to the system's +potential energy as part of :doc:`thermodynamic output `. + +The :doc:`fix\_modify ` *respa* option is supported by +this fix. This allows to set at which level of the :doc:`r-RESPA ` +integrator the fix is adding its forces. Default is the outermost level. + +This fix computes a global scalar which can be accessed by various +:doc:`output commands `. The scalar is an energy which is +the sum of the spring energy for each atom, where the per-atom energy +is 0.5 \* K \* r\^2. The scalar value calculated by this fix is +"extensive". + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. + +The forces due to this fix are imposed during an energy minimization, +invoked by the :doc:`minimize ` command. + +.. note:: + + If you want the per-atom spring energy to be included in the + total potential energy of the system (the quantity being minimized), + you MUST enable the :doc:`fix\_modify ` *energy* option for + this fix. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`fix drag `, :doc:`fix spring `, +:doc:`fix smd `, :doc:`fix spring/rg ` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/fix_wall.rst b/doc/rst/fix_wall.rst new file mode 100644 index 0000000000..b31ee4a663 --- /dev/null +++ b/doc/rst/fix_wall.rst @@ -0,0 +1,415 @@ +.. index:: fix wall/lj93 + +fix wall/lj93 command +===================== + +fix wall/lj93/kk command +======================== + +fix wall/lj126 command +====================== + +fix wall/lj1043 command +======================= + +fix wall/colloid command +======================== + +fix wall/harmonic command +========================= + +fix wall/morse command +====================== + +Syntax +"""""" + + +.. parsed-literal:: + + fix ID group-ID style face args ... keyword value ... + +* ID, group-ID are documented in :doc:`fix ` command +* style = *wall/lj93* or *wall/lj126* or *wall/lj1043* or *wall/colloid* or *wall/harmonic* or *wall/morse* +* one or more face/arg pairs may be appended +* face = *xlo* or *xhi* or *ylo* or *yhi* or *zlo* or *zhi* +* args for styles *lj93* or *lj126* or *lj1043* or *colloid* or *harmonic* + + .. parsed-literal:: + + args = coord epsilon sigma cutoff + coord = position of wall = EDGE or constant or variable + EDGE = current lo or hi edge of simulation box + constant = number like 0.0 or -30.0 (distance units) + variable = :doc:`equal-style variable ` like v_x or v_wiggle + epsilon = strength factor for wall-particle interaction (energy or energy/distance\^2 units) + epsilon can be a variable (see below) + sigma = size factor for wall-particle interaction (distance units) + sigma can be a variable (see below) + cutoff = distance from wall at which wall-particle interaction is cut off (distance units) + +* args for style *morse* + + .. parsed-literal:: + + args = coord D_0 alpha r_0 cutoff + coord = position of wall = EDGE or constant or variable + EDGE = current lo or hi edge of simulation box + constant = number like 0.0 or -30.0 (distance units) + variable = :doc:`equal-style variable ` like v_x or v_wiggle + D_0 = depth of the potential (energy units) + D_0 can be a variable (see below) + alpha = width factor for wall-particle interaction (1/distance units) + alpha can be a variable (see below) + r_0 = distance of the potential minimum from the face of region (distance units) + r_0 can be a variable (see below) + cutoff = distance from wall at which wall-particle interaction is cut off (distance units) + +* zero or more keyword/value pairs may be appended +* keyword = *units* or *fld* + + .. parsed-literal:: + + *units* value = *lattice* or *box* + *lattice* = the wall position is defined in lattice units + *box* = the wall position is defined in simulation box units + *fld* value = *yes* or *no* + *yes* = invoke the wall constraint to be compatible with implicit FLD + *no* = invoke the wall constraint in the normal way + *pbc* value = *yes* or *no* + *yes* = allow periodic boundary in a wall dimension + *no* = require non-perioidic boundaries in any wall dimension + + + +Examples +"""""""" + + +.. parsed-literal:: + + fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box + fix wallhi all wall/lj93 xhi EDGE 1.0 1.0 2.5 + fix wallhi all wall/morse xhi EDGE 1.0 1.0 1.0 2.5 units box + fix wallhi all wall/lj126 v_wiggle 23.2 1.0 1.0 2.5 + fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858 + +Description +""""""""""" + +Bound the simulation domain on one or more of its faces with a flat +wall that interacts with the atoms in the group by generating a force +on the atom in a direction perpendicular to the wall. The energy of +wall-particle interactions depends on the style. + +For style *wall/lj93*\ , the energy E is given by the 9/3 potential: + +.. image:: Eqs/fix_wall_lj93.jpg + :align: center + +For style *wall/lj126*\ , the energy E is given by the 12/6 potential: + +.. image:: Eqs/pair_lj.jpg + :align: center + +For style *wall/lj1043*\ , the energy E is given by the 10/4/3 potential: + +.. image:: Eqs/fix_wall_lj1043.jpg + :align: center + +For style *wall/colloid*\ , the energy E is given by an integrated form +of the :doc:`pair\_style colloid ` potential: + +.. image:: Eqs/fix_wall_colloid.jpg + :align: center + +For style *wall/harmonic*\ , the energy E is given by a harmonic spring +potential: + +.. image:: Eqs/fix_wall_harmonic.jpg + :align: center + +For style *wall/morse*\ , the energy E is given by a Morse potential: + +.. image:: Eqs/pair_morse.jpg + :align: center + +In all cases, *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. The energy of the wall +potential is shifted so that the wall-particle interaction energy is +0.0 at the cutoff distance. + +Up to 6 walls or faces can be specified in a single command: *xlo*\ , +*xhi*\ , *ylo*\ , *yhi*\ , *zlo*\ , *zhi*\ . A *lo* face interacts with +particles near the lower side of the simulation box in that dimension. +A *hi* face interacts with particles near the upper side of the +simulation box in that dimension. + +The position of each wall can be specified in one of 3 ways: as the +EDGE of the simulation box, as a constant value, or as a variable. If +EDGE is used, then the corresponding boundary of the current +simulation box is used. If a numeric constant is specified then the +wall is placed at that position in the appropriate dimension (x, y, or +z). In both the EDGE and constant cases, the wall will never move. +If the wall position is a variable, it should be specified as v\_name, +where name is an :doc:`equal-style variable ` name. In this +case the variable is evaluated each timestep and the result becomes +the current position of the reflecting wall. Equal-style variables +can specify formulas with various mathematical functions, and include +:doc:`thermo\_style ` command keywords for the simulation +box parameters and timestep and elapsed time. Thus it is easy to +specify a time-dependent wall position. See examples below. + +For the *wall/lj93* and *wall/lj126* and *wall/lj1043* styles, +*epsilon* and *sigma* are the usual Lennard-Jones parameters, which +determine the strength and size of the particle as it interacts with +the wall. Epsilon has energy units. Note that this *epsilon* and +*sigma* may be different than any *epsilon* or *sigma* values defined +for a pair style that computes particle-particle interactions. + +The *wall/lj93* interaction is derived by integrating over a 3d +half-lattice of Lennard-Jones 12/6 particles. The *wall/lj126* +interaction is effectively a harder, more repulsive wall interaction. +The *wall/lj1043* interaction is yet a different form of wall +interaction, described in Magda et al in :ref:`(Magda) `. + +For the *wall/colloid* style, *R* is the radius of the colloid +particle, *D* is the distance from the surface of the colloid particle +to the wall (r-R), and *sigma* is the size of a constituent LJ +particle inside the colloid particle and wall. Note that the cutoff +distance Rc in this case is the distance from the colloid particle +center to the wall. The prefactor *epsilon* can be thought of as an +effective Hamaker constant with energy units for the strength of the +colloid-wall interaction. More specifically, the *epsilon* pre-factor += 4 \* pi\^2 \* rho\_wall \* rho\_colloid \* epsilon \* sigma\^6, where epsilon +and sigma are the LJ parameters for the constituent LJ +particles. Rho\_wall and rho\_colloid are the number density of the +constituent particles, in the wall and colloid respectively, in units +of 1/volume. + +The *wall/colloid* interaction is derived by integrating over +constituent LJ particles of size *sigma* within the colloid particle +and a 3d half-lattice of Lennard-Jones 12/6 particles of size *sigma* +in the wall. As mentioned in the preceding paragraph, the density of +particles in the wall and colloid can be different, as specified by +the *epsilon* pre-factor. + +For the *wall/harmonic* style, *epsilon* is effectively the spring +constant K, and has units (energy/distance\^2). The input parameter +*sigma* is ignored. The minimum energy position of the harmonic +spring is at the *cutoff*\ . This is a repulsive-only spring since the +interaction is truncated at the *cutoff* + +For the *wall/morse* style, the three parameters are in this order: +*D\_0* the depth of the potential, *alpha* the width parameter, and +*r\_0* the location of the minimum. *D\_0* has energy units, *alpha* +inverse distance units, and *r\_0* distance units. + +For any wall, the *epsilon* and/or *sigma* and/or *alpha* parameter can +be specified +as an :doc:`equal-style variable `, in which case it should be +specified as v\_name, where name is the variable name. As with a +variable wall position, the variable is evaluated each timestep and +the result becomes the current epsilon or sigma of the wall. +Equal-style variables can specify formulas with various mathematical +functions, and include :doc:`thermo\_style ` command +keywords for the simulation box parameters and timestep and elapsed +time. Thus it is easy to specify a time-dependent wall interaction. + +.. note:: + + For all of the styles, you must insure that r is always > 0 for + all particles in the group, or LAMMPS will generate an error. This + means you cannot start your simulation with particles at the wall + position *coord* (r = 0) or with particles on the wrong side of the + wall (r < 0). For the *wall/lj93* and *wall/lj126* styles, the energy + of the wall/particle interaction (and hence the force on the particle) + blows up as r -> 0. The *wall/colloid* style is even more + restrictive, since the energy blows up as D = r-R -> 0. This means + the finite-size particles of radius R must be a distance larger than R + from the wall position *coord*\ . The *harmonic* style is a softer + potential and does not blow up as r -> 0, but you must use a large + enough *epsilon* that particles always reamin on the correct side of + the wall (r > 0). + +The *units* keyword determines the meaning of the distance units used +to define a wall position, but only when a numeric constant or +variable is used. It is not relevant when EDGE is used to specify a +face position. In the variable case, the variable is assumed to +produce a value compatible with the *units* setting you specify. + +A *box* value selects standard distance units as defined by the +:doc:`units ` command, e.g. Angstroms for units = real or metal. +A *lattice* value means the distance units are in lattice spacings. +The :doc:`lattice ` command must have been previously used to +define the lattice spacings. + +The *fld* keyword can be used with a *yes* setting to invoke the wall +constraint before pairwise interactions are computed. This allows an +implicit FLD model using :doc:`pair\_style lubricateU ` +to include the wall force in its calculations. If the setting is +*no*\ , wall forces are imposed after pairwise interactions, in the +usual manner. + +The *pbc* keyword can be used with a *yes* setting to allow walls to +be specified in a periodic dimension. See the +:doc:`boundary ` command for options on simulation box +boundaries. The default for *pbc* is *no*\ , which means the system +must be non-periodic when using a wall. But you may wish to use a +periodic box. E.g. to allow some particles to interact with the wall +via the fix group-ID, and others to pass through it and wrap around a +periodic box. In this case you should insure that the wall if +sufficiently far enough away from the box boundary. If you do not, +then particles may interact with both the wall and with periodic +images on the other side of the box, which is probably not what you +want. + + +---------- + + +Here are examples of variable definitions that move the wall position +in a time-dependent fashion using equal-style +:doc:`variables `. The wall interaction parameters (epsilon, +sigma) could be varied with additional variable definitions. + + +.. parsed-literal:: + + variable ramp equal ramp(0,10) + fix 1 all wall xlo v_ramp 1.0 1.0 2.5 + + variable linear equal vdisplace(0,20) + fix 1 all wall xlo v_linear 1.0 1.0 2.5 + + variable wiggle equal swiggle(0.0,5.0,3.0) + fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 + + variable wiggle equal cwiggle(0.0,5.0,3.0) + fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 + +The ramp(lo,hi) function adjusts the wall position linearly from lo to +hi over the course of a run. The vdisplace(c0,velocity) function does +something similar using the equation position = c0 + velocity\*delta, +where delta is the elapsed time. + +The swiggle(c0,A,period) function causes the wall position to +oscillate sinusoidally according to this equation, where omega = 2 PI +/ period: + + +.. parsed-literal:: + + position = c0 + A sin(omega\*delta) + +The cwiggle(c0,A,period) function causes the wall position to +oscillate sinusoidally according to this equation, which will have an +initial wall velocity of 0.0, and thus may impose a gentler +perturbation on the particles: + + +.. parsed-literal:: + + position = c0 + A (1 - cos(omega\*delta)) + + +---------- + + +**Restart, fix\_modify, output, run start/stop, minimize info:** + +No information about this fix is written to :doc:`binary restart files `. + +The :doc:`fix\_modify ` *energy* option is supported by this +fix to add the energy of interaction between atoms and each wall to +the system's potential energy as part of :doc:`thermodynamic output `. + +The :doc:`fix\_modify ` *virial* option is supported by this +fix to add the contribution due to the interaction between +atoms and each wall to the system's virial as part of :doc:`thermodynamic output `. The default is *virial no* + +The :doc:`fix\_modify ` *respa* option is supported by this +fix. This allows to set at which level of the :doc:`r-RESPA ` +integrator the fix is adding its forces. Default is the outermost level. + +This fix computes a global scalar energy and a global vector of +forces, which can be accessed by various :doc:`output commands `. Note that the scalar energy is the sum +of interactions with all defined walls. If you want the energy on a +per-wall basis, you need to use multiple fix wall commands. The +length of the vector is equal to the number of walls defined by the +fix. Each vector value is the normal force on a specific wall. Note +that an outward force on a wall will be a negative value for *lo* +walls and a positive value for *hi* walls. The scalar and vector +values calculated by this fix are "extensive". + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. + +The forces due to this fix are imposed during an energy minimization, +invoked by the :doc:`minimize ` command. + +.. note:: + + If you want the atom/wall interaction energy to be included in + the total potential energy of the system (the quantity being + minimized), you MUST enable the :doc:`fix\_modify ` *energy* + option for this fix. + + +---------- + + +Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the :doc:`Speed packages ` doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the +:doc:`suffix ` command in your input script. + +See the :doc:`Speed packages ` doc page for more +instructions on how to use the accelerated styles effectively. + + +---------- + + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`fix wall/reflect `, +:doc:`fix wall/gran `, +:doc:`fix wall/region ` + +Default +""""""" + +The option defaults units = lattice, fld = no, and pbc = no. + + +---------- + + +.. _Magda: + + + +**(Magda)** Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985); +erratum in JCP 84, 2901 (1986). + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/pair_hybrid.rst b/doc/rst/pair_hybrid.rst new file mode 100644 index 0000000000..3ee9c19428 --- /dev/null +++ b/doc/rst/pair_hybrid.rst @@ -0,0 +1,444 @@ +.. index:: pair\_style hybrid + +pair\_style hybrid command +========================== + +pair\_style hybrid/kk command +============================= + +pair\_style hybrid/overlay command +================================== + +pair\_style hybrid/overlay/kk command +===================================== + +Syntax +"""""" + + +.. parsed-literal:: + + pair_style hybrid style1 args style2 args ... + pair_style hybrid/overlay style1 args style2 args ... + +* style1,style2 = list of one or more pair styles and their arguments + +Examples +"""""""" + + +.. parsed-literal:: + + pair_style hybrid lj/cut/coul/cut 10.0 eam lj/cut 5.0 + pair_coeff 1\*2 1\*2 eam niu3 + pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0 + pair_coeff 1\*2 3 lj/cut 0.5 1.2 + + pair_style hybrid/overlay lj/cut 2.5 coul/long 2.0 + pair_coeff \* \* lj/cut 1.0 1.0 + pair_coeff \* \* coul/long + +Description +""""""""""" + +The *hybrid* and *hybrid/overlay* styles enable the use of multiple +pair styles in one simulation. With the *hybrid* style, exactly one +pair style is assigned to each pair of atom types. With the +*hybrid/overlay* style, one or more pair styles can be assigned to +each pair of atom types. The assignment of pair styles to type pairs +is made via the :doc:`pair\_coeff ` command. + +Here are two examples of hybrid simulations. The *hybrid* style could +be used for a simulation of a metal droplet on a LJ surface. The +metal atoms interact with each other via an *eam* potential, the +surface atoms interact with each other via a *lj/cut* potential, and +the metal/surface interaction is also computed via a *lj/cut* +potential. The *hybrid/overlay* style could be used as in the 2nd +example above, where multiple potentials are superposed in an additive +fashion to compute the interaction between atoms. In this example, +using *lj/cut* and *coul/long* together gives the same result as if +the *lj/cut/coul/long* potential were used by itself. In this case, +it would be more efficient to use the single combined potential, but +in general any combination of pair potentials can be used together in +to produce an interaction that is not encoded in any single pair\_style +file, e.g. adding Coulombic forces between granular particles. + +All pair styles that will be used are listed as "sub-styles" following +the *hybrid* or *hybrid/overlay* keyword, in any order. Each +sub-style's name is followed by its usual arguments, as illustrated in +the example above. See the doc pages of individual pair styles for a +listing and explanation of the appropriate arguments. + +Note that an individual pair style can be used multiple times as a +sub-style. For efficiency this should only be done if your model +requires it. E.g. if you have different regions of Si and C atoms and +wish to use a Tersoff potential for pure Si for one set of atoms, and +a Tersoff potential for pure C for the other set (presumably with some +3rd potential for Si-C interactions), then the sub-style *tersoff* +could be listed twice. But if you just want to use a Lennard-Jones or +other pairwise potential for several different atom type pairs in your +model, then you should just list the sub-style once and use the +pair\_coeff command to assign parameters for the different type pairs. + +.. note:: + + There is one exception to this option to list an individual + pair style multiple times: GPU-enabled pair styles in the GPU package. + This is because the GPU package currently assumes that only one + instance of a pair style is being used. + +In the pair\_coeff commands, the name of a pair style must be added +after the I,J type specification, with the remaining coefficients +being those appropriate to that style. If the pair style is used +multiple times in the pair\_style command, then an additional numeric +argument must also be specified which is a number from 1 to M where M +is the number of times the sub-style was listed in the pair style +command. The extra number indicates which instance of the sub-style +these coefficients apply to. + +For example, consider a simulation with 3 atom types: types 1 and 2 +are Ni atoms, type 3 are LJ atoms with charges. The following +commands would set up a hybrid simulation: + + +.. parsed-literal:: + + pair_style hybrid eam/alloy lj/cut/coul/cut 10.0 lj/cut 8.0 + pair_coeff \* \* eam/alloy nialhjea Ni Ni NULL + pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0 + pair_coeff 1\*2 3 lj/cut 0.8 1.3 + +As an example of using the same pair style multiple times, consider a +simulation with 2 atom types. Type 1 is Si, type 2 is C. The +following commands would model the Si atoms with Tersoff, the C atoms +with Tersoff, and the cross-interactions with Lennard-Jones: + + +.. parsed-literal:: + + pair_style hybrid lj/cut 2.5 tersoff tersoff + pair_coeff \* \* tersoff 1 Si.tersoff Si NULL + pair_coeff \* \* tersoff 2 C.tersoff NULL C + pair_coeff 1 2 lj/cut 1.0 1.5 + +If pair coefficients are specified in the data file read via the +:doc:`read\_data ` command, then the same rule applies. +E.g. "eam/alloy" or "lj/cut" must be added after the atom type, for +each line in the "Pair Coeffs" section, e.g. + + +.. parsed-literal:: + + Pair Coeffs + + 1 lj/cut/coul/cut 1.0 1.0 + ... + +Note that the pair\_coeff command for some potentials such as +:doc:`pair\_style eam/alloy ` includes a mapping specification +of elements to all atom types, which in the hybrid case, can include +atom types not assigned to the *eam/alloy* potential. The NULL +keyword is used by many such potentials (eam/alloy, Tersoff, AIREBO, +etc), to denote an atom type that will be assigned to a different +sub-style. + +For the *hybrid* style, each atom type pair I,J is assigned to exactly +one sub-style. Just as with a simulation using a single pair style, +if you specify the same atom type pair in a second pair\_coeff command, +the previous assignment will be overwritten. + +For the *hybrid/overlay* style, each atom type pair I,J can be +assigned to one or more sub-styles. If you specify the same atom type +pair in a second pair\_coeff command with a new sub-style, then the +second sub-style is added to the list of potentials that will be +calculated for two interacting atoms of those types. If you specify +the same atom type pair in a second pair\_coeff command with a +sub-style that has already been defined for that pair of atoms, then +the new pair coefficients simply override the previous ones, as in the +normal usage of the pair\_coeff command. E.g. these two sets of +commands are the same: + + +.. parsed-literal:: + + pair_style lj/cut 2.5 + pair_coeff \* \* 1.0 1.0 + pair_coeff 2 2 1.5 0.8 + + pair_style hybrid/overlay lj/cut 2.5 + pair_coeff \* \* lj/cut 1.0 1.0 + pair_coeff 2 2 lj/cut 1.5 0.8 + +Coefficients must be defined for each pair of atoms types via the +:doc:`pair\_coeff ` command as described above, or in the +data file or restart files read by the :doc:`read\_data ` or +:doc:`read\_restart ` commands, or by mixing as described +below. + +For both the *hybrid* and *hybrid/overlay* styles, every atom type +pair I,J (where I <= J) must be assigned to at least one sub-style via +the :doc:`pair\_coeff ` command as in the examples above, or +in the data file read by the :doc:`read\_data `, or by mixing +as described below. + +If you want there to be no interactions between a particular pair of +atom types, you have 3 choices. You can assign the type pair to some +sub-style and use the :doc:`neigh\_modify exclude type ` +command. You can assign it to some sub-style and set the coefficients +so that there is effectively no interaction (e.g. epsilon = 0.0 in a +LJ potential). Or, for *hybrid* and *hybrid/overlay* simulations, you +can use this form of the pair\_coeff command in your input script: + + +.. parsed-literal:: + + pair_coeff 2 3 none + +or this form in the "Pair Coeffs" section of the data file: + + +.. parsed-literal:: + + 3 none + +If an assignment to *none* is made in a simulation with the +*hybrid/overlay* pair style, it wipes out all previous assignments of +that atom type pair to sub-styles. + +Note that you may need to use an :doc:`atom\_style ` hybrid +command in your input script, if atoms in the simulation will need +attributes from several atom styles, due to using multiple pair +potentials. + + +---------- + + +Different force fields (e.g. CHARMM vs AMBER) may have different rules +for applying weightings that change the strength of pairwise +interactions between pairs of atoms that are also 1-2, 1-3, and 1-4 +neighbors in the molecular bond topology, as normally set by the +:doc:`special\_bonds ` command. Different weights can be +assigned to different pair hybrid sub-styles via the :doc:`pair\_modify special ` command. This allows multiple force fields +to be used in a model of a hybrid system, however, there is no consistent +approach to determine parameters automatically for the interactions +between the two force fields, this is only recommended when particles +described by the different force fields do not mix. + +Here is an example for mixing CHARMM and AMBER: The global *amber* +setting sets the 1-4 interactions to non-zero scaling factors and +then overrides them with 0.0 only for CHARMM: + + +.. parsed-literal:: + + special_bonds amber + pair_hybrid lj/charmm/coul/long 8.0 10.0 lj/cut/coul/long 10.0 + pair_modify pair lj/charmm/coul/long special lj/coul 0.0 0.0 0.0 + +The this input achieves the same effect: + + +.. parsed-literal:: + + special_bonds 0.0 0.0 0.1 + pair_hybrid lj/charmm/coul/long 8.0 10.0 lj/cut/coul/long 10.0 + pair_modify pair lj/cut/coul/long special lj 0.0 0.0 0.5 + pair_modify pair lj/cut/coul/long special coul 0.0 0.0 0.83333333 + pair_modify pair lj/charmm/coul/long special lj/coul 0.0 0.0 0.0 + +Here is an example for mixing Tersoff with OPLS/AA based on +a data file that defines bonds for all atoms where for the +Tersoff part of the system the force constants for the bonded +interactions have been set to 0. Note the global settings are +effectively *lj/coul 0.0 0.0 0.5* as required for OPLS/AA: + + +.. parsed-literal:: + + special_bonds lj/coul 1e-20 1e-20 0.5 + pair_hybrid tersoff lj/cut/coul/long 12.0 + pair_modify pair tersoff special lj/coul 1.0 1.0 1.0 + +For use with the various :doc:`compute \*/tally ` +computes, the :doc:`pair\_modify compute/tally ` +command can be used to selectively turn off processing of +the compute tally styles, for example, if those pair styles +(e.g. many-body styles) do not support this feature. + +See the :doc:`pair\_modify ` doc page for details on +the specific syntax, requirements and restrictions. + + +---------- + + +The potential energy contribution to the overall system due to an +individual sub-style can be accessed and output via the :doc:`compute pair ` command. + + +---------- + + +.. note:: + + Several of the potentials defined via the pair\_style command in + LAMMPS are really many-body potentials, such as Tersoff, AIREBO, MEAM, + ReaxFF, etc. The way to think about using these potentials in a + hybrid setting is as follows. + +A subset of atom types is assigned to the many-body potential with a +single :doc:`pair\_coeff ` command, using "\* \*" to include +all types and the NULL keywords described above to exclude specific +types not assigned to that potential. If types 1,3,4 were assigned in +that way (but not type 2), this means that all many-body interactions +between all atoms of types 1,3,4 will be computed by that potential. +Pair\_style hybrid allows interactions between type pairs 2-2, 1-2, +2-3, 2-4 to be specified for computation by other pair styles. You +could even add a second interaction for 1-1 to be computed by another +pair style, assuming pair\_style hybrid/overlay is used. + +But you should not, as a general rule, attempt to exclude the +many-body interactions for some subset of the type pairs within the +set of 1,3,4 interactions, e.g. exclude 1-1 or 1-3 interactions. That +is not conceptually well-defined for many-body interactions, since the +potential will typically calculate energies and foces for small groups +of atoms, e.g. 3 or 4 atoms, using the neighbor lists of the atoms to +find the additional atoms in the group. It is typically non-physical +to think of excluding an interaction between a particular pair of +atoms when the potential computes 3-body or 4-body interactions. + +However, you can still use the pair\_coeff none setting or the +:doc:`neigh\_modify exclude ` command to exclude certain +type pairs from the neighbor list that will be passed to a many-body +sub-style. This will alter the calculations made by a many-body +potential, since it builds its list of 3-body, 4-body, etc +interactions from the pair list. You will need to think carefully as +to whether it produces a physically meaningful result for your model. + +For example, imagine you have two atom types in your model, type 1 for +atoms in one surface, and type 2 for atoms in the other, and you wish +to use a Tersoff potential to compute interactions within each +surface, but not between surfaces. Then either of these two command +sequences would implement that model: + + +.. parsed-literal:: + + pair_style hybrid tersoff + pair_coeff \* \* tersoff SiC.tersoff C C + pair_coeff 1 2 none + + pair_style tersoff + pair_coeff \* \* SiC.tersoff C C + neigh_modify exclude type 1 2 + +Either way, only neighbor lists with 1-1 or 2-2 interactions would be +passed to the Tersoff potential, which means it would compute no +3-body interactions containing both type 1 and 2 atoms. + +Here is another example, using hybrid/overlay, to use 2 many-body +potentials together, in an overlapping manner. Imagine you have CNT +(C atoms) on a Si surface. You want to use Tersoff for Si/Si and Si/C +interactions, and AIREBO for C/C interactions. Si atoms are type 1; C +atoms are type 2. Something like this will work: + + +.. parsed-literal:: + + pair_style hybrid/overlay tersoff airebo 3.0 + pair_coeff \* \* tersoff SiC.tersoff.custom Si C + pair_coeff \* \* airebo CH.airebo NULL C + +Note that to prevent the Tersoff potential from computing C/C +interactions, you would need to modify the SiC.tersoff file to turn +off C/C interaction, i.e. by setting the appropriate coefficients to +0.0. + + +---------- + + +Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the :doc:`Speed packages ` doc +page. + +Since the *hybrid* and *hybrid/overlay* styles delegate computation to +the individual sub-styles, the suffix versions of the *hybrid* and +*hybrid/overlay* styles are used to propagate the corresponding suffix +to all sub-styles, if those versions exist. Otherwise the +non-accelerated version will be used. + +The individual accelerated sub-styles are part of the GPU, USER-OMP +and OPT packages, respectively. They are only enabled if LAMMPS was +built with those packages. See the :doc:`Build package ` +doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the +:doc:`suffix ` command in your input script. + +See the :doc:`Speed packages ` doc page for more +instructions on how to use the accelerated styles effectively. + + +---------- + + +**Mixing, shift, table, tail correction, restart, rRESPA info**\ : + +Any pair potential settings made via the +:doc:`pair\_modify ` command are passed along to all +sub-styles of the hybrid potential. + +For atom type pairs I,J and I != J, if the sub-style assigned to I,I +and J,J is the same, and if the sub-style allows for mixing, then the +coefficients for I,J can be mixed. This means you do not have to +specify a pair\_coeff command for I,J since the I,J type pair will be +assigned automatically to the sub-style defined for both I,I and J,J +and its coefficients generated by the mixing rule used by that +sub-style. For the *hybrid/overlay* style, there is an additional +requirement that both the I,I and J,J pairs are assigned to a single +sub-style. See the "pair\_modify" command for details of mixing rules. +See the See the doc page for the sub-style to see if allows for +mixing. + +The hybrid pair styles supports the :doc:`pair\_modify ` +shift, table, and tail options for an I,J pair interaction, if the +associated sub-style supports it. + +For the hybrid pair styles, the list of sub-styles and their +respective settings are written to :doc:`binary restart files `, so a :doc:`pair\_style ` command does +not need to specified in an input script that reads a restart file. +However, the coefficient information is not stored in the restart +file. Thus, pair\_coeff commands need to be re-specified in the +restart input script. + +These pair styles support the use of the *inner*\ , *middle*\ , and +*outer* keywords of the :doc:`run\_style respa ` command, if +their sub-styles do. + +Restrictions +"""""""""""" + + +When using a long-range Coulombic solver (via the +:doc:`kspace\_style ` command) with a hybrid pair\_style, +one or more sub-styles will be of the "long" variety, +e.g. *lj/cut/coul/long* or *buck/coul/long*\ . You must insure that the +short-range Coulombic cutoff used by each of these long pair styles is +the same or else LAMMPS will generate an error. + +Related commands +"""""""""""""""" + +:doc:`pair\_coeff ` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/doc/rst/pair_sdk.rst b/doc/rst/pair_sdk.rst new file mode 100644 index 0000000000..17694067c8 --- /dev/null +++ b/doc/rst/pair_sdk.rst @@ -0,0 +1,203 @@ +.. index:: pair\_style lj/sdk + +pair\_style lj/sdk command +========================== + +pair\_style lj/sdk/gpu command +============================== + +pair\_style lj/sdk/kk command +============================= + +pair\_style lj/sdk/omp command +============================== + +pair\_style lj/sdk/coul/long command +==================================== + +pair\_style lj/sdk/coul/long/gpu command +======================================== + +pair\_style lj/sdk/coul/long/omp command +======================================== + +pair\_style lj/sdk/coul/msm command +=================================== + +pair\_style lj/sdk/coul/msm/omp command +======================================= + +Syntax +"""""" + + +.. parsed-literal:: + + pair_style style args + +* style = *lj/sdk* or *lj/sdk/coul/long* +* args = list of arguments for a particular style + + +.. parsed-literal:: + + *lj/sdk* args = cutoff + cutoff = global cutoff for Lennard Jones interactions (distance units) + *lj/sdk/coul/long* args = cutoff (cutoff2) + cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + +Examples +"""""""" + + +.. parsed-literal:: + + pair_style lj/sdk 2.5 + pair_coeff 1 1 lj12_6 1 1.1 2.8 + + pair_style lj/sdk/coul/long 10.0 + pair_style lj/sdk/coul/long 10.0 12.0 + pair_coeff 1 1 lj9_6 100.0 3.5 12.0 + + pair_style lj/sdk/coul/msm 10.0 + pair_style lj/sdk/coul/msm 10.0 12.0 + pair_coeff 1 1 lj9_6 100.0 3.5 12.0 + +Description +""""""""""" + +The *lj/sdk* styles compute a 9/6, 12/4, or 12/6 Lennard-Jones potential, +given by + +.. image:: Eqs/pair_cmm.jpg + :align: center + +as required for the SDK Coarse-grained MD parameterization discussed in +:ref:`(Shinoda) ` and :ref:`(DeVane) `. Rc is the cutoff. + +Style *lj/sdk/coul/long* computes the adds Coulombic interactions +with an additional damping factor applied so it can be used in +conjunction with the :doc:`kspace\_style ` command and +its *ewald* or *pppm* or *pppm/cg* option. The Coulombic cutoff +specified for this style means that pairwise interactions within +this distance are computed directly; interactions outside that +distance are computed in reciprocal space. + +The following coefficients must be defined for each pair of atoms +types via the :doc:`pair\_coeff ` command as in the examples +above, or in the data file or restart files read by the +:doc:`read\_data ` or :doc:`read\_restart ` +commands, or by mixing as described below: + +* cg\_type (lj9\_6, lj12\_4, or lj12\_6) +* epsilon (energy units) +* sigma (distance units) +* cutoff1 (distance units) + +Note that sigma is defined in the LJ formula as the zero-crossing +distance for the potential, not as the energy minimum. The prefactors +are chosen so that the potential minimum is at -epsilon. + +The latter 2 coefficients are optional. If not specified, the global +LJ and Coulombic cutoffs specified in the pair\_style command are used. +If only one cutoff is specified, it is used as the cutoff for both LJ +and Coulombic interactions for this type pair. If both coefficients +are specified, they are used as the LJ and Coulombic cutoffs for this +type pair. + +For *lj/sdk/coul/long* and *lj/sdk/coul/msm* only the LJ cutoff can be +specified since a Coulombic cutoff cannot be specified for an +individual I,J type pair. All type pairs use the same global +Coulombic cutoff specified in the pair\_style command. + + +---------- + + +Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp* or *opt* suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the :doc:`Speed packages ` doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP, and OPT packages respectively. They are only enabled if +LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the +:doc:`suffix ` command in your input script. + +See the :doc:`Speed packages ` doc page for more +instructions on how to use the accelerated styles effectively. + + +---------- + + +**Mixing, shift, table, tail correction, restart, and rRESPA info**\ : + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for all of the lj/sdk pair styles *cannot* be mixed, +since different pairs may have different exponents. So all parameters +for all pairs have to be specified explicitly through the "pair\_coeff" +command. Defining then in a data file is also not supported, due to +limitations of that file format. + +All of the lj/sdk pair styles support the +:doc:`pair\_modify ` shift option for the energy of the +Lennard-Jones portion of the pair interaction. + +The *lj/sdk/coul/long* pair styles support the +:doc:`pair\_modify ` table option since they can tabulate +the short-range portion of the long-range Coulombic interaction. + +All of the lj/sdk pair styles write their information to :doc:`binary restart files `, so pair\_style and pair\_coeff commands do +not need to be specified in an input script that reads a restart file. + +The lj/sdk and lj/cut/coul/long pair styles do not support +the use of the *inner*\ , *middle*\ , and *outer* keywords of the :doc:`run\_style respa ` command. + + +---------- + + +Restrictions +"""""""""""" + + +All of the lj/sdk pair styles are part of the USER-CGSDK package. The +*lj/sdk/coul/long* style also requires the KSPACE package to be built +(which is enabled by default). They are only enabled if LAMMPS was +built with that package. See the :doc:`Build package ` +doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair\_coeff `, :doc:`angle\_style sdk ` + +**Default:** none + + +---------- + + +.. _Shinoda3: + + + +**(Shinoda)** Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007). + +.. _DeVane: + + + +**(DeVane)** Shinoda, DeVane, Klein, Soft Matter, 4, 2453-2462 (2008). + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html -- GitLab From 12cb19090a7df9470b59c4c4eef81c06cd268c8b Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sat, 2 Nov 2019 23:07:49 -0400 Subject: [PATCH 472/487] Remove txt2html and htmldoc from doc build --- doc/Makefile | 34 +- doc/utils/txt2html/README.html | 237 -------- doc/utils/txt2html/txt2html | Bin 68760 -> 0 bytes doc/utils/txt2html/txt2html.cpp | 940 -------------------------------- 4 files changed, 3 insertions(+), 1208 deletions(-) delete mode 100644 doc/utils/txt2html/README.html delete mode 100755 doc/utils/txt2html/txt2html delete mode 100644 doc/utils/txt2html/txt2html.cpp diff --git a/doc/Makefile b/doc/Makefile index 72c03929a1..fc5e930121 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -30,7 +30,7 @@ SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocess SOURCES=$(filter-out $(wildcard src/lammps_commands*.txt) src/lammps_support.txt src/lammps_tutorials.txt,$(wildcard src/*.txt)) OBJECTS=$(SOURCES:src/%.txt=$(RSTDIR)/%.rst) -.PHONY: help clean-all clean epub mobi rst html pdf old venv spelling anchor_check +.PHONY: help clean-all clean epub mobi rst html pdf venv spelling anchor_check # ------------------------------------------ @@ -38,24 +38,22 @@ help: @echo "Please use \`make ' where is one of" @echo " html create HTML doc pages in html dir" @echo " pdf create Developer.pdf and Manual.pdf in this dir" - @echo " old create old-style HTML doc pages and Manual.pdf in old dir" @echo " fetch fetch HTML and PDF files from LAMMPS web site" @echo " epub create ePUB format manual for e-book readers" @echo " mobi convert ePUB to MOBI format manual for e-book readers (e.g. Kindle)" @echo " (requires ebook-convert tool from calibre)" @echo " clean remove all intermediate RST files" @echo " clean-all reset the entire build environment" - @echo " txt2html build txt2html tool" @echo " anchor_check scan for duplicate anchor labels" @echo " spelling spell-check the manual" # ------------------------------------------ clean-all: clean - rm -rf $(BUILDDIR)/docenv $(BUILDDIR)/doctrees utils/txt2html/txt2html.exe + rm -rf $(BUILDDIR)/docenv $(BUILDDIR)/doctrees clean: - rm -rf $(RSTDIR)/{Eqs,JPG,*.rst} html old epub latex + rm -rf $(RSTDIR)/{Eqs,JPG,*.rst} html epub latex rm -rf spelling clean-spelling: @@ -154,27 +152,6 @@ pdf: $(OBJECTS) $(ANCHORCHECK) @rm -rf latex/USER/*/*.[sg]* @echo "Build finished. Manual.pdf and Developer.pdf are in this directory." -old: utils/txt2html/txt2html.exe - @rm -rf old - @mkdir old; mkdir old/Eqs; mkdir old/JPG; mkdir old/PDF - @cd src; ../utils/txt2html/txt2html.exe -b *.txt; \ - mv *.html ../old; \ - cp Eqs/*.jpg ../old/Eqs; \ - cp JPG/* ../old/JPG; \ - cp PDF/* ../old/PDF; - @( set -e;\ - cd src/Developer; \ - pdflatex developer; \ - pdflatex developer; \ - mv developer.pdf ../../old/Developer.pdf; \ - cd ../../old; \ - for s in `echo ../src/*.txt | sed -e 's,\.\./src/,,g' -e 's/ \(pairs\|bonds\|angles\|dihedrals\|impropers\|commands_list\|fixes\|computes\).txt/ /g' | sed -e 's,\.txt,\.html,g'` ; \ - do grep -q ^$$s ../src/lammps.book || \ - echo WARNING: doc file $$s missing in src/lammps.book; done; \ - htmldoc --batch ../src/lammps.book; \ - ) - - fetch: @rm -rf html_www Manual_www.pdf Developer_www.pdf @curl -s -o Manual_www.pdf http://lammps.sandia.gov/doc/Manual.pdf @@ -183,8 +160,6 @@ fetch: @tar xzf lammps-doc.tar.gz @rm -f lammps-doc.tar.gz -txt2html: utils/txt2html/txt2html.exe - anchor_check : $(ANCHORCHECK) @(\ . $(VENV)/bin/activate ;\ @@ -194,9 +169,6 @@ anchor_check : $(ANCHORCHECK) # ------------------------------------------ -utils/txt2html/txt2html.exe: utils/txt2html/txt2html.cpp - g++ -O -Wall -o $@ $< - $(RSTDIR)/%.rst : src/%.txt $(TXT2RST) @(\ mkdir -p $(RSTDIR) ; \ diff --git a/doc/utils/txt2html/README.html b/doc/utils/txt2html/README.html deleted file mode 100644 index b92214425e..0000000000 --- a/doc/utils/txt2html/README.html +++ /dev/null @@ -1,237 +0,0 @@ - -

txt2html - a text to HTML conversion tool -

-

txt2html is a simple tool for converting text files into HTML files. -Text files can contain simple formatting and mark-up commands that -txt2html converts into HTML. -

-

txt2html was written by Steve Plimpton. I use it for -documentation and WWW pages. Anna Reese added the table -formatting options. -

-

See the example.txt and example.html -files in the txt2html directory for examples of what all the -formatting commands and mark-up syntax end up looking like in HTML. -

- - - - - - -
- -

Syntax: -

-
txt2html file -
read from text file, write HTML to standard output -
txt2html file1 file2 file3 ... -
read each argument as text file, write one HTML file per argument -
-

Input files are first opened with the specified name. If that fails, -a ".txt" suffix is added. Output files are created with an ".html" -suffix, which is either added or replaces the ".txt" suffix. -

-
- -

Compiling: -

-

The source for txt2html is a single C++ file. Compile it by typing: -

-
g++ -o txt2html txt2html.cpp 
-
-
- -

How the tool works: -

-

txt2html reads a text file, one paragraph at a time. A paragraph -ends with: -

-
  • a blank line -
  • a line whose final word starts with ":" (a format string) -
  • the end of the file -
-

Any line in the paragraph which ends with "\" is concatenated to the -following line by removing the "\" character and following newline. -This can be useful for some of the formatting commands described below -that operate on individual lines in the paragraph. -

-

If a paragraph starts with a "<" character and ends with a ">" -character, it is treated as raw HTML and is written directly into the -output file. -

-

If a paragraph does not end with a format string, then it is -surrounded with HTML paragraph markers (<P> and </P>), -mark-up is performed, and the paragraph is written to the -output file. -

-

If the paragraph ends with a format string, then formatting -is performed, mark-up is performed, and the paragraph is -written to the output file. -

-
- -Formatting: - -

A format string is the last word of a paragraph if it starts with a -":" character. A format string contains one or more comma-separated -commands, like ":ulb,l" or ":c,h3". Note that a format string cannot -contain spaces, else it would not be the last word. An individual -command can have 0 or more arguments: -

-
  • b or line() = 0 arguments -
  • image(file) = 1 argument -
  • link(alias,value) = 2 or more comma-separated arguments -
-

Format commands add HTML markers at the beginning or end of the -paragraph and individual lines. Commands are processed in the order -they appear in the format string. Thus if two commands add HTML -markers to the beginning of the paragraph, the 2nd command's marker -will appear 2nd. The reverse is true at the end of the paragraph; the -2nd command's marker will appear 1st. Some comands, like line or -image make most sense if used as stand-alone commands without an -accompanying paragraph. -

-

Commands that format the entire paragraph: -

-
  • p --> surround the paragraph with <P> </P> -
  • b --> put <BR> at the end of the paragraph -
  • pre --> surround the paragraph with <PRE> </PRE> -
  • c --> surround the paragraph with <CENTER> </CENTER> -
  • h1,h2,h3,h4,h5,h6 --> surround the paragraph with <H1> </H1>, etc -
-

Commands that format the lines of the paragraph as a list: -

-
  • ul --> surround the paragraph with <UL> </UL>, put <LI> at start of every line -
  • ol --> surround the paragraph with <OL> </OL>, put <LI> at start of every line -
  • dl --> surround the paragraph with <DL> </DL>, alternate <DT> and <DD> at start of every line -
-

Commands that treat the paragraph as one entry in a list: -

-
  • l --> put <LI> at the beginning of the paragraph -
  • dt --> put <DT> at the beginning of the paragraph -
  • dd --> put <DD> at the beginning of the paragraph -
  • ulb --> put <UL> at the beginning of the paragraph -
  • ule --> put </UL> at the end of the paragraph -
  • olb --> put <OL> at the beginning of the paragraph -
  • ole --> put </OL> at the end of the paragraph -
  • dlb --> put <DL> at the beginning of the paragraph -
  • dle --> put </DL> at the end of the paragraph -
-

Commands applied to each line of the paragraph: -

-
  • all(p) --> surround each line with <P> </P> -
  • all(c) --> surround each line with <CENTER> </CENTER> -
  • all(b) --> append a <BR> to each line -
  • all(l) --> prepend a <LI> to each line -
-

Special commands (all HTML is inserted at beginning of paragraph): -

-
  • line --> insert a horizontal line = <HR> -
  • image(file) --> insert an image = <IMG SRC = "file"> -
  • image(file,link) --> insert an image that when clicked on goes to link -
  • link(name) --> insert a named link that can be referred to elsewhere (see mark-up) = <A NAME = "name"></A> -
  • link(alias,value) --> define a link alias that can be used elsewhere in this file (see mark-up) -
-

Table command: -

-
  • tb(c=3,b=5,w=100%,a=c) --> format the paragraph as a table -
-

Arguments within tb() can appear in any order and are all optional, -since they each have default values. -

-
  • c=N --> Make an N-column table. Treat the paragraph as one - long list of entries (separated by the separator character) and put - them into N columns one after the other. If N = 0, treat each line - of the paragraph as one row of the table with as many columns as - there are maximum entries in any line. Default is c=0. - -
  • s=: --> Use the character string following the equal sign as - the separator between entries. Default separator is a comma "," which - you cannot specify directly since the comma delimits the tb() arguments - -
  • b=N --> Create a border N pixels wide. If N is 0, there is no - border between or outside the cells. If N is 1, there is a minimal - border between and outside all cells. For N > 1, the border between - cells does not change but the outside border gets wider. Default is - b=1. - -
  • w=N or w=N% --> The first form makes each cell of the table at - least N pixels wide. The second form makes the entire table take up - N% of the width of the browser window. Default is w=0 which means - each cell will be just as wide as the text it contains. - -
  • a=X --> Align the entire table at the left, center, or right of the - browser window, for X = "l", "c", or "r". Default is a=c. - -
  • ea=X --> Align the text in each entry at the left, center, or - right of its cell, for X = "l", "c", or "r". Default is browser's - default (typically left). - -
  • eva=X --> Vertically align the text in each entry at the - top, middle, baseline, or bottom of its cell, for X = "t", "m", "ba", - or "bo". Default is browser's default (typically middle). - -
  • cwM=N or cwM=N% --> The first form makes column M be at least - N pixels wide. The second form makes column M take up N% of the - width of the browser window. This setting overrides the "w" - argument for column M. Only one column per table can be tweaked - with this argument. Default is no settings for any column. - -
  • caM=X --> Align the text in each entry of column M at the left, - center, or right of its cell, for X = "l", "c", or "r". This - setting overrides the "ea" argument for column M. Only one column - per table can be tweaked with this argument. Default is no settings - for any column. - -
  • cvaM=X --> Vertically align the text in each entry of column m - at the top, middle, baseline, or bottom of its cell, for X = "t", - "m", "ba", or "bo". This setting overrides the "eva" argument for - column M. Only one column per table can be tweaked with this - argument. Default is no settings for any column. -
-
- -Mark-up: - -

The text of the paragraph is scanned for special mark-up characters -which are converted into HTML. -

-

Bold and italic characters: -

-
  • "[" (left brace) --> turn-on bold by inserting a <B> -
  • "]" (right brace) --> turn-off bold by inserting a </B> -
  • "{" (left bracket) --> turn-on italics by inserting a <I> -
  • "}" (right bracket) --> turn-off italics by - inserting a </I>
- -

If a backspace '\' precedes any of the bold/italic mark-up characters, -then mark-up is not performed; the mark-up character is simply left in -the text. -

-

Links are inserted by enclosing a section of text in double quotes, -and appending an underscore to the ending quote, followed by the link. -The link ends when whitespace is found, except that trailing -punctuation characters (comma, period, semi-colon, colon, question -mark, exclamation point, parenthesis) are not considered part of the -link. -

-

A link of the form "text"_link becomes <A HREF = -"link">text</A> in the HTML output. The only exception is if -"link" is defined elsewhere in the file as an alias (see the link -command above). In that case, the value is used instead of the alias -name.

- -

With these rules, links can take several forms. -

-
  • "This links"_#abc to another part of this file which is -labeled with a :link(abc) command.
    -
  • "This links"_other.html to another file named other.html.
    -
  • "This links"_other.html#abc to another file which has an "abc" -location defined internally.
    -
  • "This links"_http://www.google.com to a WWW site.
    -
  • "This"_M12 could be used in place of any of the above forms. It -requires an alias like :link(M12,http://www.google.com) to be defined -elsewhere in the file.
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-static void substitute(string &s); -static string td_tag(int currentc); -static long find_n(string &s, int nend, int &n1); -static void file_open(int npair, string &infile, FILE **in, FILE **out); - -// global variables for links, tables, lists, all command - -vector alias1; -vector alias2; -int nlink; - -int tableflag; // makes a table if tb command specified -int rowquit; // number of cols per row if c=N specified (default = 0) -string dwidth; // width for all of the columns -string tabledelim; // speciallized separator -string tablealign; // alignment for the table as an image -string dataalign; // alignment for data in table -string rowvalign; // vertical alignment for table - -int ncnum; // # of columns with specified width -vector cnum; // column IDs -vector cwidth; // column widths - -int ncalign; // # of columns with specified alignment -vector acolnum; // column IDs -vector colalign ; // column alignment - -int ncvalign; // # of columns with specified vertical alignment -vector vacolnum; // column IDs -vector colvalign ; // column vertical alignment - -string listflag; -string allflag; - -// main program - -int main(int narg, char **arg) -{ - int npair; - size_t n; - string *infile; - FILE *in,*out; - int style,ifirst,ilast; - string raw,pre,post,body,commands,final; - - // parse command-line options and args - // setup list of files to process - // npair = # of files to process - // infile = input file names - - if (narg == 1) { - fprintf(stderr,"Syntax: txt2html options file\n"); - fprintf(stderr," txt2html options file1 file2 ...\n"); - exit(1); - } - - int breakflag = 0; - int nskip = 0; - char **skipfiles = NULL; - - int iarg = 1; - while (arg[iarg][0] == '-') { - if (strcmp(arg[iarg],"-b") == 0) breakflag = 1; - else if (strcmp(arg[iarg],"-x") == 0) { - skipfiles = (char **) realloc(skipfiles,(nskip+1)*sizeof(char *)); - n = strlen(arg[iarg+1]) + 1; - skipfiles[nskip] = new char[n]; - strcpy(skipfiles[nskip],arg[iarg+1]); - nskip++; - iarg++; - } else { - fprintf(stderr,"Syntax: txt2html options file\n"); - fprintf(stderr," txt2html options file1 file2 ...\n"); - exit(1); - } - iarg++; - } - - if (narg-iarg == 1) { - npair = 1; - infile = new string[npair]; - infile[0] = arg[narg-1]; - } else { - npair = narg-iarg; - infile = new string[npair]; - for (int i = 0; i < npair; i++) infile[i] = arg[i+iarg]; - } - - // loop over files - - for (int ipair = 0; ipair < npair; ipair++) { - - // skip file if matches -x switch - - int flag = 0; - for (int i = 0; i < nskip; i++) - if (strcmp(infile[ipair].c_str(),skipfiles[i]) == 0) flag = 1; - if (flag) continue; - - // clear global variables before processing file - - alias1.clear(); - alias2.clear(); - nlink = 0; - tableflag = 0; - listflag = ""; - allflag = ""; - - // open files & message to screen - - file_open(0,infile[ipair],&in,&out); - fprintf(stderr,"Converting %s ...\n",infile[ipair].c_str()); - - // scan file for link definitions - // read file one paragraph at a time - // process commands, looking only for link definitions - - while ((style = next_paragraph(in,raw))) { - - if (style == 2) { - int n = index_of_first_char_of_last_word(raw); - commands = raw.substr(n+1); - process_commands(0,commands,pre,post); - } - - raw.erase(); - } - - // close & reopen files - - fclose(in); - file_open(npair,infile[ipair],&in,&out); - - // write leading - - fprintf(out,"\n"); - - // process entire file - // read file one paragraph at a time - // delete newlines when line-continuation char at end-of-line - // process commands for each paragraph - // substitute text for each paragraph - // write HTML to output file - - int rstflag = 0; - - while ((style = next_paragraph(in,raw))) { - - if (rstflag && raw.find("END_RST -->") != string::npos) { - rstflag = 0; - raw.erase(); - continue; - } else if (rstflag == 0 && raw.find("\n"); - fprintf(out,"\n"); - - // close files - - fclose(in); - if (out != stdout) fclose(out); - } - - // clean up memory - - for (int i = 0; i < nskip; i++) delete [] skipfiles[i]; - if (skipfiles) free(skipfiles); - delete [] infile; -} - -// return next paragraph as string -// discard leading blank lines -// paragraph is terminated by: -// EOF or blank line or line ending with command that starts with ":" -// return 0 if EOF and no paragraph -// return 1 if no trailing command -// return 2 if trailing command - -int next_paragraph(FILE *fp, string ¶graph) -{ - char *ptr; - char str[MAXLINE]; - int first = 1; - int len = 0; - - while (1) { - ptr = fgets(str,MAXLINE,fp); - if (ptr == NULL && first) return 0; - if (ptr == NULL) return 1; - len = strlen(str); - if (len == MAXLINE-1) { - fprintf(stderr,"ERROR: File has too-long a string - increase MAXLINE\n"); - exit(1); - } - - // check for valid 7-bit ascii characters - bool nonascii = false; - for (int i=0; i < len; ++i) { - char c = str[i]; - if (c != '\n' && c != '\t' && (c < ' ' || c > '~')) - nonascii = true; - } - if (nonascii) - fprintf(stderr,"WARNING: Non-portable characters in line: %s",ptr); - - if (strspn(str," \t\n") == strlen(str) && first) continue; - if (strspn(str," \t\n") == strlen(str)) return 1; - first = 0; - - paragraph += str; - if (paragraph[index_of_first_char_of_last_word(paragraph)] == ':') - return 2; - } -} - -// return index of first char in last word of paragraph string - -int index_of_first_char_of_last_word(string ¶graph) -{ - size_t n = paragraph.find_last_not_of(" \t\n"); - size_t m = paragraph.find_last_of(" \t\n",n); - if (m == string::npos) return 0; - else return m+1; -} - -// apply commands one after the other to the paragraph - -void process_commands(int flag, string &s, string &pre, string &post) -{ - size_t start,stop,last; - int narg; - string command; - vector arg; - - start = 0; - last = s.find_last_not_of(" \t\n"); - if (last == string::npos) return; - - while (start <= last) { - - // grab a single command with optional arguments - // command = name of command - // narg = # of args - // arg = list of argument strings - - stop = s.find_first_of(",( \t\n",start); - if (s[stop] == '(') { - command = s.substr(start,stop-start); - start = stop+1; - narg = 0; - while (1) { - stop = s.find_first_of(",)",start); - if (stop == string::npos) { - fprintf(stderr,"ERROR: No trailing parenthesis in %s\n",s.c_str()); - exit(1); - } - arg.resize(narg+1); - arg[narg] = s.substr(start,stop-start); - narg++; - start = stop+1; - if (s[stop] == ')') { - start++; - break; - } - } - } else { - command = s.substr(start,stop-start); - start = stop+1; - narg = 0; - } - - // if only in scan mode, just operate on link command - - if (flag == 0) { - if (command == "link" && narg == 2) { - // s.erase(s.length()-1,1); - for (int i = 0; i < nlink; i++) - if (alias1[i] == arg[0]) { - fprintf(stderr,"ERROR: Link %s appears more than once\n", - arg[0].c_str()); - exit(1); - } - alias1.resize(nlink+1); - alias2.resize(nlink+1); - alias1[nlink] = arg[0]; - alias2[nlink] = arg[1]; - nlink++; - } else continue; - } - - // process the command - - if (command == "line") { - pre.append("
"); - } else if (command == "p") { - pre.append("

"); - post.insert(0,"

"); - } else if (command == "pre") { - pre.append("
");
-      post.insert(0,"
"); - } else if (command == "c") { - pre.append("
"); - post.insert(0,"
"); - } else if (command == "h1") { - pre.append("

"); - post.insert(0,"

"); - } else if (command == "h2") { - pre.append("

"); - post.insert(0,"

"); - } else if (command == "h3") { - pre.append("

"); - post.insert(0,"

"); - } else if (command == "h4") { - pre.append("

"); - post.insert(0,"

"); - } else if (command == "h5") { - pre.append("
"); - post.insert(0,"
"); - } else if (command == "h6") { - pre.append("
"); - post.insert(0,"
"); - } else if (command == "b") { - post.insert(0,"
"); - } else if (command == "ulb") { - pre.append("
    "); - } else if (command == "ule") { - post.insert(0,"
"); - } else if (command == "olb") { - pre.append("
    "); - } else if (command == "ole") { - post.insert(0,"
"); - } else if (command == "dlb") { - pre.append("
"); - } else if (command == "dle") { - post.insert(0,"
"); - } else if (command == "l") { - pre.append("
  • "); - } else if (command == "dt") { - pre.append("
    "); - } else if (command == "dd") { - pre.append("
    "); - } else if (command == "ul") { - listflag = command; - pre.append("
      "); - post.insert(0,"
    "); - } else if (command == "ol") { - listflag = command; - pre.append("
      "); - post.insert(0,"
    "); - } else if (command == "dl") { - listflag = command; - pre.append("
    "); - post.insert(0,"
    "); - } else if (command == "link") { - if (narg == 1) { - string aname = ""; - pre.append(aname); - } - } else if (command == "image") { - if (narg == 1) { - string img = ""; - pre.append(img); - } else if (narg == 2) { - string img = "" + - "" + ""; - pre.append(img); - } - } else if (command == "tb") { // read the table command and set settings - tableflag = 1; - - string tableborder = "1"; // these are the table defaults - rowquit = 0; - tablealign = "c"; - dataalign = "0"; - rowvalign = "0"; - - ncnum = 0; - ncalign = 0; - ncvalign = 0; - - cnum.clear(); - acolnum.clear(); - vacolnum.clear(); - - cwidth.clear(); - colalign.clear(); - colvalign.clear(); - - tabledelim = ","; - string tw = ""; - dwidth = "0"; - - for (int i = 0; i < narg; i++) { // loop through each tb() arg - int tbstop; - string tbcommand; - tbstop = 0; - tbstop = arg[i].find("="); - tbcommand = arg[i].substr(0,tbstop); - int n = arg[i].length(); - if (tbstop == -1) { - continue; - } else if (tbcommand == "c") { - string collumn= arg[i].substr (tbstop+1,n-(tbstop+1)); - rowquit = atoi(collumn.c_str()); - } else if (tbcommand == "s") { - tabledelim= arg[i].substr (tbstop+1,n-(tbstop+1)); - } else if (tbcommand == "b") { - tableborder= arg[i].substr (tbstop+1,n-(tbstop+1)); - } else if (tbcommand == "w") { - string width = "0"; - if (arg[i].substr (n-1,1) == "%") { - string width = arg[i].substr (tbstop+1,n-(tbstop+1)); - tw = " WIDTH=\"" + width + "\""; - } else - dwidth = arg[i].substr (tbstop+1,n-(tbstop+1)); - } else if (tbcommand == "ea") { - dataalign= arg[i].substr (tbstop+1,n-(tbstop+1)); - } else if (tbcommand == "eva") { - rowvalign= arg[i].substr (tbstop+1,n-(tbstop+1)); - } else if (tbcommand == "a") { - tablealign= arg[i].substr (tbstop+1,n-(tbstop+1)); - } else if (tbcommand.substr(0,2) == "cw") { - string cwnum= tbcommand.substr(2,tbstop-1); - cnum.resize(ncnum+1); - cnum[ncnum] = atoi(cwnum.c_str()); - cwidth.resize(ncnum+1); - cwidth[ncnum]= arg[i].substr(tbstop+1,n-(tbstop+1)); - ncnum++; - } else if (tbcommand.substr(0,2) == "ca") { - string canum= tbcommand.substr(2,tbstop-1); - acolnum.resize(ncalign+1); - acolnum[ncalign] = atoi(canum.c_str()); - colalign.resize(ncalign+1); - colalign[ncalign]= arg[i].substr(tbstop+1,n-(tbstop+1)); - ncalign++; - } else if (tbcommand.substr(0,3) == "cva") { - string cvanum= tbcommand.substr(2,tbstop-1); - vacolnum.resize(ncvalign+1); - vacolnum[ncvalign] = atoi(cvanum.c_str()); - colvalign.resize(ncvalign+1); - colvalign[ncvalign]= arg[i].substr(tbstop+1,n-(tbstop+1)); - ncvalign++; - } else { - fprintf(stderr, - "ERROR: Unrecognized table command %s\n",tbcommand.c_str()); - exit(1); - } - - tbstop = s.find("="); - } - - string align; - if (tablealign=="c") align="center"; - else if (tablealign=="r") align="right "; - else if (tablealign=="l") align="left "; - else align="center"; - string tablea = "
    " ; - pre.append(tablea); - pre.append("\n"; - pre.append(border); - post.insert(0,"
    \n"); - - } else if (command == "all") { - if (narg == 1) allflag = arg[0]; - - } else { - fprintf(stderr,"ERROR: Unrecognized command %s\n",command.c_str()); - exit(1); - } - } -} - -// perform substitutions within text of paragraph - -void substitute(string &s) -{ - size_t n,m,p; - char c; - string text,link,href; - string punctuation = ".,?!;:()"; - - // substitute for bold & italic markers - // if preceded by \ char, then leave markers in text - - n = s.find_first_of("[]{}"); - while (n != string::npos) { - c = s[n]; - if (n > 0 && s[n-1] == '\\') s.erase(n-1,1); - else { - s.erase(n,1); - if (c == '[') s.insert(n,""); - else if (c == ']') s.insert(n,""); - else if (c == '{') s.insert(n,""); - else if (c == '}') s.insert(n,""); - } - n = s.find_first_of("[]{}",n); - } - - // substitute for links - - n = s.find("\"_"); - while (n != string::npos) { - m = s.rfind("\"",n-1); - if (m == string::npos) { - fprintf(stderr,"ERROR: Could not find matching \" for \"_ in %s\n", - s.c_str()); - exit(1); - } - - p = s.find_first_of(" \t\n",n) - 1; - if (p == string::npos) { - fprintf(stderr,"ERROR: Could not find end-of-link in %s\n",s.c_str()); - exit(1); - } - while (s.find_first_of(".,?!;:()",p) == p) p--; - - text = s.substr(m+1,n-m-1); - link = s.substr(n+2,p-n-1); - for (int i = 0; i < nlink; i++) - if (alias1[i] == link) { - link = alias2[i]; - break; - } - - s.erase(m,p-m+1); - href = "" + text + ""; - s.insert(m,href); - n = s.find("\"_"); - } - - // format the paragraph as a table - - if (tableflag) { - tableflag = 0; - - string DT; - - // set up tag - // alignment for data in rows - - string tbalign; - if (dataalign != "0"){ - string align; - if (dataalign=="c") align="\"center\""; - else if (dataalign=="r") align="\"right\""; - else if (dataalign=="l") align="\"left\""; - else { - fprintf(stderr, - "ERROR: Unrecognized table alignment argument %s for ea=X\n", - dataalign.c_str()); - exit(1); - } - tbalign = " ALIGN=" + align; - } else tbalign=""; - - // set up vertical alignment for particular columns - - string va; - if (rowvalign != "0"){ - string valign; - if (rowvalign == "t") valign= "top"; - else if (rowvalign == "m") valign= "middle"; - else if (rowvalign == "ba") valign= "baseline"; - else if (rowvalign == "bo") valign= "bottom"; - else { - fprintf(stderr, - "ERROR: Unrecognized table alignment argument %s for eva=X\n", - rowvalign.c_str()); - exit(1); - } - va = " VALIGN =\"" + valign + "\""; - } else va=""; - - //tr_tag is keyword for data in rows - - string tr_tag= ""; - - //declare integers to help with counting and finding position - - int currentc=0; // current column - int nend = 0; - int n1=0; - long n = find_n(s,nend,n1); - - // if there are no separators, go to the end of the string - - if (n < 0) n = s.length(); - - // while n exists: - - while (n != static_cast(string::npos)) { - - // ignore = 0 when pass by \n because looking for delimiters only - // when ignore==0 do not put in a - int ignore=1; - - // For each loop starts nend at n - nend=n; - - // current column is 0, (very first loop), insert first - if (currentc == 0){ - currentc++; - DT=td_tag(currentc); - s.insert(0,tr_tag); - s.insert(tr_tag.length(),DT); - nend=nend+tr_tag.length()+DT.length(); - n = find_n(s,nend,n1); - if (n==n1) currentc++; - else { - // currentc will remain one if rowquit==0 - if (rowquit>0){ - s.erase(n,1); - n = find_n(s,nend,n1); - currentc++; - } - } - } else { - - // if n is separator - if (n == n1){ - s.erase(n,tabledelim.length()); - if(currentc==(rowquit+1)&& rowquit!=0){ - s.insert(nend,"\n"); - nend=nend+11; - // set current column back to one to start new line - currentc=1; - }else{ - DT= td_tag(currentc); - s.insert (nend,""); - nend=nend+5; - s.insert (nend,DT); - nend=nend+DT.length(); - // add one so current column is updated - currentc++; - n = find_n(s,nend,n1); - } - - } - //if n is newline character - else{ - s.erase(n,1); - // if columns == 0 means ARE searching for newlines - // else erase and ignore insert later and - // search for next separator - - if (rowquit==0){ - s.insert(nend,"\n"); - nend=nend+11; - // set current column back to one to start new line - currentc=1; - }else{ - ignore=0; - n = find_n(s,nend,n1); - } - } - - // if we are at the beginning of the row then insert - - if (currentc==1&&ignore) { - DT = td_tag(currentc); // find DT for currentc=1 - s.insert(nend,tr_tag); - nend=nend+tr_tag.length(); - s.insert(nend,DT); - n = find_n(s,nend,n1); // search for next separator - currentc++; - } - } // end to else statement - } // end to while loop - } // end to if tableflag - - // if listflag is set, put list marker at beginning of every line - - if (listflag != "") { - string marker; - int toggle = 0; - - n = s.find('\n'); - while (n != string::npos) { - m = s.rfind('\n',n-1); - if (listflag == "dl" && toggle == 0) marker = "
    "; - else if (listflag == "dl" && toggle == 1) marker = "
    "; - else marker = "
  • "; - if (m == string::npos) s.insert(0,marker); - else s.insert(m+1,marker); - n = s.find('\n',m+1); - n = s.find('\n',n+1); - if (toggle) toggle = 0; - else toggle = 1; - } - - listflag = ""; - } - - // if allflag is set, add markers to every line - - if (allflag != "") { - string marker1,marker2; - if (allflag == "p") { - marker1 = "

    "; - marker2 = "

    "; - } else if (allflag == "c") { - marker1 = "
    "; - marker2 = "
    "; - } else if (allflag == "b") { - marker1 = ""; - marker2 = "
    "; - } else if (allflag == "l") { - marker1 = "
  • "; - marker2 = ""; - } else marker1 = marker2 = ""; - - n = s.find('\n'); - while (n != string::npos) { - m = s.rfind('\n',n-1); - if (m == string::npos) s.insert(0,marker1); - else s.insert(m+1,marker1); - n = s.find('\n',m+1); - s.insert(n,marker2); - n = s.find('\n',n); - n = s.find('\n',n+1); - } - - allflag = ""; - } -} - -// open input file as-is or as file.txt -// if npair = 0, don't open output file (is just initial pass thru input) -// if npair = 1, open output file as stdout -// if npair > 1, open output file with .html suffix -// either replace .txt in input file, or append .html - -void file_open(int npair, string &infile, FILE **in, FILE **out) -{ - *in = fopen(infile.c_str(),"r"); - if (*in == NULL) { - string root = infile; - infile = infile + ".txt"; - *in = fopen(infile.c_str(),"r"); - if (*in == NULL) { - fprintf(stderr,"ERROR: Could not open %s or %s\n", - root.c_str(),infile.c_str()); - exit(1); - } - } - - if (npair == 0) return; - else if (npair == 1) *out = stdout; - else { - string outfile; - size_t pos = infile.rfind(".txt"); - if (pos == infile.length()-4) outfile = infile.substr(0,pos) + ".html"; - else outfile = infile + ".html"; - *out = fopen(outfile.c_str(),"w"); - if (*out == NULL) { - fprintf(stderr,"ERROR: Could not open %s\n",outfile.c_str()); - exit(1); - } - } -} - -// for tables: -// build string (DT) based on current column - -string td_tag(int currentc) { - - // eacolumn gives the alignment printout of a specific column - string eacolumn; - // va gives vertical alignment to a specific column - string va; - // DT is the complete tag, with width and align - string DT; - // dw is the width for tables. It is also the
    tag beginning - string dw; - - // set up alignment for particular columns - - for (int counter=0; counter < ncalign; counter++){ - if (ncalign != 0 && acolnum[counter] == currentc){ - string align; - if (colalign[counter] == "l") align= "left"; - else if (colalign[counter] == "r") align= "right"; - else if (colalign[counter] == "c") align= "center"; - else { - fprintf(stderr, - "ERROR: Unrecognized table alignment argument %s for caM=X\n", - colalign[counter].c_str()); - exit(1); - } - eacolumn= " ALIGN =\"" + align +"\""; - }else eacolumn= ""; - } - - // set up vertical alignment for particular columns - - for (int counter=0; counter < ncvalign; counter++){ - if (ncvalign != 0 && vacolnum[counter] == currentc){ - string valign; - if (colvalign[counter] == "t") valign= "top"; - else if (colvalign[counter] == "m") valign= "middle"; - else if (colvalign[counter] == "ba") valign= "baseline"; - else if (colvalign[counter] == "bo") valign= "bottom"; - else { - fprintf(stderr, - "ERROR: Unrecognized table alignment argument %s for cvaM=X\n", - colvalign[counter].c_str()); - exit(1); - } - va = " VALIGN =\"" + valign + "\""; - } else va = " "; - } - - // put in special width if specified - // new code - // if dwidth has not been set, dw is blank - // if dwidth has been set, dw has that... unless - - if (dwidth=="0") dw = " "; - else dw =" WIDTH=\""+ dwidth + "\""; - - for (int counter = 0; counter < ncnum; counter++){ - // if it is the right column, dw = cwidth property - if (cnum[counter] == currentc) dw= " WIDTH=\"" + cwidth[counter] + "\""; - } - - // DT is set for all of this particular separator : reset next separator - - DT = ""; - - return DT; -} - -// for tables: -// find the next separator starting at nend(the end of the last .insert) -// if there is either a delim or newline -// decide which is first -// set n = to that position -// nsep is position of the next separator. changes in here. - -long find_n(string &s, int nend, int &nsep) - // nsep is position of the next separator. changes in here. -{ - long n; - nsep = s.find(tabledelim,nend); - long n2 = s.find('\n',nend); - long m = s.length() - 1; - if (nsep >= 0 && n2 >= 0) { - if (nsep <= n2) n = nsep; - else n = n2; - } else { - if (nsep >= 0) n = nsep; - else{ - if (n2 < m) n = n2; - else n = string::npos; - } - } - - return n; -} -- GitLab From 9e7ca428aade7fdfad8254c63833a390e2f983a7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 3 Nov 2019 10:57:18 -0500 Subject: [PATCH 473/487] whitespace cleanup: remove (evil) tabs --- src/BODY/body_rounded_polygon.cpp | 8 +- src/BODY/body_rounded_polyhedron.cpp | 4 +- src/CLASS2/pair_lj_class2.cpp | 20 +- src/CLASS2/pair_lj_class2_coul_long.cpp | 36 +-- src/KOKKOS/atom_vec_sphere_kokkos.cpp | 144 ++++++------ src/KOKKOS/fix_enforce2d_kokkos.cpp | 4 +- src/KOKKOS/fix_neigh_history_kokkos.cpp | 44 ++-- src/KOKKOS/npair_kokkos.cpp | 216 +++++++++--------- src/KOKKOS/pair_gran_hooke_history_kokkos.cpp | 148 ++++++------ src/KOKKOS/verlet_kokkos.cpp | 4 +- src/KSPACE/ewald_disp.cpp | 2 +- src/KSPACE/pppm_disp.cpp | 4 +- src/SPIN/atom_vec_spin.h | 12 +- src/SPIN/fix_langevin_spin.h | 16 +- src/SPIN/fix_neb_spin.h | 28 +-- src/SPIN/fix_nve_spin.cpp | 8 +- src/SPIN/fix_nve_spin.h | 36 +-- src/SPIN/fix_precession_spin.cpp | 8 +- src/SPIN/fix_precession_spin.h | 14 +- src/SPIN/min_spin.cpp | 6 +- src/SPIN/min_spin_cg.cpp | 12 +- src/SPIN/min_spin_cg.h | 30 +-- src/SPIN/min_spin_lbfgs.cpp | 8 +- src/SPIN/min_spin_lbfgs.h | 32 +-- src/SPIN/neb_spin.cpp | 112 ++++----- src/SPIN/pair_spin.h | 4 +- src/SPIN/pair_spin_dipole_cut.cpp | 42 ++-- src/SPIN/pair_spin_dipole_cut.h | 14 +- src/SPIN/pair_spin_dipole_long.h | 14 +- src/SPIN/pair_spin_dmi.h | 10 +- src/SPIN/pair_spin_exchange.h | 8 +- src/SPIN/pair_spin_magelec.h | 8 +- src/SPIN/pair_spin_neel.h | 12 +- src/USER-MISC/compute_hma.cpp | 2 +- src/USER-MISC/fix_bond_react.cpp | 12 +- src/USER-MISC/pair_ilp_graphene_hbn.cpp | 14 +- src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 28 +-- src/USER-MISC/pair_lj_expand_coul_long.cpp | 4 +- src/USER-MISC/pair_local_density.cpp | 88 +++---- src/USER-MISC/pair_local_density.h | 12 +- src/USER-OMP/reaxc_init_md_omp.cpp | 4 +- src/USER-REAXC/reaxc_ffield.cpp | 2 +- src/force.cpp | 6 +- src/min.h | 8 +- src/min_cg.cpp | 8 +- src/min_fire.cpp | 6 +- src/min_sd.cpp | 6 +- 47 files changed, 634 insertions(+), 634 deletions(-) diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp index d60372781a..d855c5aea7 100644 --- a/src/BODY/body_rounded_polygon.cpp +++ b/src/BODY/body_rounded_polygon.cpp @@ -116,7 +116,7 @@ double BodyRoundedPolygon::enclosing_radius(struct AtomVecBody::Bonus *bonus) { int nvertices = bonus->ivalue[0]; if (nvertices == 1 || nvertices == 2) - return *(bonus->dvalue+3*nsub(bonus)+2); + return *(bonus->dvalue+3*nsub(bonus)+2); return *(bonus->dvalue + 3*nsub(bonus) + 2*nsub(bonus)); } @@ -126,7 +126,7 @@ double BodyRoundedPolygon::rounded_radius(struct AtomVecBody::Bonus *bonus) { int nvertices = bonus->ivalue[0]; if (nvertices == 1 || nvertices == 2) - return *(bonus->dvalue+3*nsub(bonus)+2+1); + return *(bonus->dvalue+3*nsub(bonus)+2+1); return *(bonus->dvalue + 3*nsub(bonus) + 2*nsub(bonus)+1); } @@ -156,7 +156,7 @@ int BodyRoundedPolygon::unpack_border_body(AtomVecBody::Bonus *bonus, ------------------------------------------------------------------------- */ void BodyRoundedPolygon::data_body(int ibonus, int ninteger, int ndouble, - int *ifile, double *dfile) + int *ifile, double *dfile) { AtomVecBody::Bonus *bonus = &avec->bonus[ibonus]; @@ -327,7 +327,7 @@ void BodyRoundedPolygon::data_body(int ibonus, int ninteger, int ndouble, ------------------------------------------------------------------------- */ double BodyRoundedPolygon::radius_body(int /*ninteger*/, int ndouble, - int *ifile, double *dfile) + int *ifile, double *dfile) { int nsub = ifile[0]; if (nsub < 1) diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp index 49ec6f1d78..a82404ab15 100644 --- a/src/BODY/body_rounded_polyhedron.cpp +++ b/src/BODY/body_rounded_polyhedron.cpp @@ -134,7 +134,7 @@ double BodyRoundedPolyhedron::enclosing_radius(struct AtomVecBody::Bonus *bonus) { int nvertices = bonus->ivalue[0]; if (nvertices == 1 || nvertices == 2) - return *(bonus->dvalue+3*nsub(bonus)+2); + return *(bonus->dvalue+3*nsub(bonus)+2); return *(bonus->dvalue+3*nsub(bonus) + 2*nedges(bonus) + MAX_FACE_SIZE*nfaces(bonus)); } @@ -385,7 +385,7 @@ void BodyRoundedPolyhedron::data_body(int ibonus, int ninteger, int ndouble, ------------------------------------------------------------------------- */ double BodyRoundedPolyhedron::radius_body(int /*ninteger*/, int ndouble, - int *ifile, double *dfile) + int *ifile, double *dfile) { int nsub = ifile[0]; int ned = ifile[1]; diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index 641ca67226..c930173864 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -188,8 +188,8 @@ void PairLJClass2::compute_inner() if (rsq < cut_out_off_sq) { r2inv = 1.0/rsq; - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; r6inv = r3inv*r3inv; jtype = type[j]; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); @@ -268,8 +268,8 @@ void PairLJClass2::compute_middle() if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) { r2inv = 1.0/rsq; - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; r6inv = r3inv*r3inv; jtype = type[j]; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); @@ -352,8 +352,8 @@ void PairLJClass2::compute_outer(int eflag, int vflag) if (rsq < cutsq[itype][jtype]) { if (rsq > cut_in_off_sq) { r2inv = 1.0/rsq; - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; r6inv = r3inv*r3inv; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); fpair = factor_lj*forcelj*r2inv; @@ -374,8 +374,8 @@ void PairLJClass2::compute_outer(int eflag, int vflag) if (eflag) { r2inv = 1.0/rsq; - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; r6inv = r3inv*r3inv; evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - offset[itype][jtype]; @@ -385,8 +385,8 @@ void PairLJClass2::compute_outer(int eflag, int vflag) if (vflag) { if (rsq <= cut_in_off_sq) { r2inv = 1.0/rsq; - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; r6inv = r3inv*r3inv; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); fpair = factor_lj*forcelj*r2inv; diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index 5487878f27..c2b127fa58 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -262,8 +262,8 @@ void PairLJClass2CoulLong::compute_inner() jtype = type[j]; if (rsq < cut_ljsq[itype][jtype]) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; r6inv = r3inv*r3inv; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); } else forcelj = 0.0; @@ -354,8 +354,8 @@ void PairLJClass2CoulLong::compute_middle() jtype = type[j]; if (rsq < cut_ljsq[itype][jtype]) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; r6inv = r3inv*r3inv; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); } else forcelj = 0.0; @@ -487,9 +487,9 @@ void PairLJClass2CoulLong::compute_outer(int eflag, int vflag) } else forcecoul = 0.0; if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); if (rsq < cut_in_on_sq) { rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; @@ -525,9 +525,9 @@ void PairLJClass2CoulLong::compute_outer(int eflag, int vflag) } else ecoul = 0.0; if (rsq < cut_ljsq[itype][jtype]) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) - offset[itype][jtype]; evdwl *= factor_lj; @@ -552,13 +552,13 @@ void PairLJClass2CoulLong::compute_outer(int eflag, int vflag) if (rsq <= cut_in_off_sq) { rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); } else if (rsq <= cut_in_on_sq) { - rinv = sqrt(r2inv); - r3inv = r2inv*rinv; - r6inv = r3inv*r3inv; + rinv = sqrt(r2inv); + r3inv = r2inv*rinv; + r6inv = r3inv*r3inv; forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]); } fpair = (forcecoul + factor_lj*forcelj) * r2inv; @@ -672,14 +672,14 @@ void PairLJClass2CoulLong::init_style() if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; - if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; + if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; } irequest = neighbor->request(this,instance_me); if (respa >= 1) { neighbor->requests[irequest]->respaouter = 1; - neighbor->requests[irequest]->respainner = 1; + neighbor->requests[irequest]->respainner = 1; } if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; @@ -690,7 +690,7 @@ void PairLJClass2CoulLong::init_style() if (strstr(update->integrate_style,"respa") && ((Respa *) update->integrate)->level_inner >= 0) cut_respa = ((Respa *) update->integrate)->cutoff; - else cut_respa = NULL; + else cut_respa = NULL; // insure use of KSpace long-range solver, set g_ewald diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index 7e217df2a6..67aaa32c21 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -247,13 +247,13 @@ struct AtomVecSphereKokkos_PackComm { _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; + _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,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) = _radius(j); @@ -419,13 +419,13 @@ struct AtomVecSphereKokkos_PackCommVel { _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; + _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,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; } } if (DEFORM_VREMAP == 0) { @@ -772,13 +772,13 @@ struct AtomVecSphereKokkos_PackCommSelf { _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; + _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; + _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; } } _radius(i+_nfirst) = _radius(j); @@ -799,39 +799,39 @@ int AtomVecSphereKokkos::pack_comm_self( atomKK->modified(Host,X_MASK|RADIUS_MASK|RMASS_MASK); if(pbc_flag) { if(domain->triclinic) { - struct AtomVecSphereKokkos_PackCommSelf f( + struct AtomVecSphereKokkos_PackCommSelf f( atomKK->k_x, - atomKK->k_radius,atomKK->k_rmass, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); + atomKK->k_radius,atomKK->k_rmass, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); } else { - struct AtomVecSphereKokkos_PackCommSelf f( + struct AtomVecSphereKokkos_PackCommSelf f( atomKK->k_x, - atomKK->k_radius,atomKK->k_rmass, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); + atomKK->k_radius,atomKK->k_rmass, + 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 AtomVecSphereKokkos_PackCommSelf f( + struct AtomVecSphereKokkos_PackCommSelf f( atomKK->k_x, - atomKK->k_radius,atomKK->k_rmass, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); + atomKK->k_radius,atomKK->k_rmass, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); } else { - struct AtomVecSphereKokkos_PackCommSelf f( + struct AtomVecSphereKokkos_PackCommSelf f( atomKK->k_x, - atomKK->k_radius,atomKK->k_rmass, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); + atomKK->k_radius,atomKK->k_rmass, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); } } } else { @@ -839,39 +839,39 @@ int AtomVecSphereKokkos::pack_comm_self( atomKK->modified(Device,X_MASK|RADIUS_MASK|RMASS_MASK); if(pbc_flag) { if(domain->triclinic) { - struct AtomVecSphereKokkos_PackCommSelf f( + struct AtomVecSphereKokkos_PackCommSelf f( atomKK->k_x, - atomKK->k_radius,atomKK->k_rmass, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); + atomKK->k_radius,atomKK->k_rmass, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); } else { - struct AtomVecSphereKokkos_PackCommSelf f( + struct AtomVecSphereKokkos_PackCommSelf f( atomKK->k_x, - atomKK->k_radius,atomKK->k_rmass, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); + atomKK->k_radius,atomKK->k_rmass, + 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 AtomVecSphereKokkos_PackCommSelf f( + struct AtomVecSphereKokkos_PackCommSelf f( atomKK->k_x, - atomKK->k_radius,atomKK->k_rmass, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); + atomKK->k_radius,atomKK->k_rmass, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); } else { - struct AtomVecSphereKokkos_PackCommSelf f( + struct AtomVecSphereKokkos_PackCommSelf f( atomKK->k_x, - atomKK->k_radius,atomKK->k_rmass, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); + atomKK->k_radius,atomKK->k_rmass, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); } } } @@ -1037,7 +1037,7 @@ void AtomVecSphereKokkos::unpack_comm_vel_kokkos( /* ---------------------------------------------------------------------- */ int AtomVecSphereKokkos::pack_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) + int pbc_flag, int *pbc) { int i,j,m; double dx,dy,dz; @@ -1109,7 +1109,7 @@ int AtomVecSphereKokkos::pack_comm(int n, int *list, double *buf, /* ---------------------------------------------------------------------- */ int AtomVecSphereKokkos::pack_comm_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) + int pbc_flag, int *pbc) { int i,j,m; double dx,dy,dz,dvx,dvy,dvz; @@ -1926,7 +1926,7 @@ struct AtomVecSphereKokkos_UnpackBorder { /* ---------------------------------------------------------------------- */ void AtomVecSphereKokkos::unpack_border_kokkos(const int &n, const int &first, - const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { + const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { while (first+n >= nmax) grow(0); if(space==Host) { struct AtomVecSphereKokkos_UnpackBorder f(buf.view(), @@ -1943,7 +1943,7 @@ void AtomVecSphereKokkos::unpack_border_kokkos(const int &n, const int &first, } atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| - RADIUS_MASK|RMASS_MASK); + RADIUS_MASK|RMASS_MASK); } /* ---------------------------------------------------------------------- */ @@ -2053,7 +2053,7 @@ void AtomVecSphereKokkos::unpack_border_vel_kokkos( } atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| - RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK); + RADIUS_MASK|RMASS_MASK|V_MASK|OMEGA_MASK); } /* ---------------------------------------------------------------------- */ @@ -2496,7 +2496,7 @@ int AtomVecSphereKokkos::unpack_restart(double *buf) atomKK->modified(Host,X_MASK | TAG_MASK | TYPE_MASK | MASK_MASK | IMAGE_MASK | V_MASK | - RADIUS_MASK | RMASS_MASK | OMEGA_MASK); + RADIUS_MASK | RMASS_MASK | OMEGA_MASK); atom->nlocal++; return m; diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp index bf2a882539..205451d96f 100644 --- a/src/KOKKOS/fix_enforce2d_kokkos.cpp +++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp @@ -34,10 +34,10 @@ FixEnforce2DKokkos::FixEnforce2DKokkos(LAMMPS *lmp, int narg, char * execution_space = ExecutionSpaceFromDevice::space; datamask_read = V_MASK | F_MASK | OMEGA_MASK | MASK_MASK - | TORQUE_MASK | ANGMOM_MASK; + | TORQUE_MASK | ANGMOM_MASK; datamask_modify = V_MASK | F_MASK | OMEGA_MASK - | TORQUE_MASK | ANGMOM_MASK; + | TORQUE_MASK | ANGMOM_MASK; } diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp index 8cfe7111dd..7906d37cc3 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.cpp +++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp @@ -122,21 +122,21 @@ void FixNeighHistoryKokkos::pre_exchange_item(const int &ii) const j &= NEIGHMASK; int m = Kokkos::atomic_fetch_add(&d_npartner[i],1); if (m < maxpartner) { - d_partner(i,m) = tag[j]; - for (int k = 0; k < dnum; k++) - d_valuepartner(i,dnum*m+k) = d_firstvalue(i,dnum*jj+k); + d_partner(i,m) = tag[j]; + for (int k = 0; k < dnum; k++) + d_valuepartner(i,dnum*m+k) = d_firstvalue(i,dnum*jj+k); } else { - d_resize() = 1; + d_resize() = 1; } if (j < nlocal_neigh) { - m = Kokkos::atomic_fetch_add(&d_npartner[j],1); - if (m < maxpartner) { - d_partner(j,m) = tag[i]; - for (int k = 0; k < dnum; k++) - d_valuepartner(j,dnum*m+k) = d_firstvalue(i,dnum*jj+k); - } else { - d_resize() = 1; - } + m = Kokkos::atomic_fetch_add(&d_npartner[j],1); + if (m < maxpartner) { + d_partner(j,m) = tag[i]; + for (int k = 0; k < dnum; k++) + d_valuepartner(j,dnum*m+k) = d_firstvalue(i,dnum*jj+k); + } else { + d_resize() = 1; + } } } } @@ -205,22 +205,22 @@ void FixNeighHistoryKokkos::post_neighbor_item(const int &ii) const if (rflag) { int jtag = tag(j); for (m = 0; m < np; m++) - if (d_partner(i, m) == jtag) break; + if (d_partner(i, m) == jtag) break; if (m < np) { - d_firstflag(i,jj) = 1; - for (int k = 0; k < dnum; k++) { - d_firstvalue(i, dnum*jj+k) = d_valuepartner(i, dnum*m+k); - } + d_firstflag(i,jj) = 1; + for (int k = 0; k < dnum; k++) { + d_firstvalue(i, dnum*jj+k) = d_valuepartner(i, dnum*m+k); + } } else { - d_firstflag(i,jj) = 0; - for (int k = 0; k < dnum; k++) { - d_firstvalue(i, dnum*jj+k) = 0; - } + d_firstflag(i,jj) = 0; + for (int k = 0; k < dnum; k++) { + d_firstvalue(i, dnum*jj+k) = 0; + } } } else { d_firstflag(i,jj) = 0; for (int k = 0; k < dnum; k++) { - d_firstvalue(i, dnum*jj+k) = 0; + d_firstvalue(i, dnum*jj+k) = 0; } } } diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index 4daf4b84c5..5470001967 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -224,49 +224,49 @@ void NPairKokkos::build(NeighList *list_) Kokkos::parallel_for(nall, f); } else { if (newton_pair) { - if (SIZE) { - NPairKokkosBuildFunctorSize f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); + if (SIZE) { + NPairKokkosBuildFunctorSize f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_ENABLE_CUDA - if (ExecutionSpaceFromDevice::space == Device) - Kokkos::parallel_for(config, f); - else - Kokkos::parallel_for(nall, f); + if (ExecutionSpaceFromDevice::space == Device) + Kokkos::parallel_for(config, f); + else + Kokkos::parallel_for(nall, 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_ENABLE_CUDA - if (ExecutionSpaceFromDevice::space == Device) - Kokkos::parallel_for(config, f); - else - Kokkos::parallel_for(nall, f); + if (ExecutionSpaceFromDevice::space == Device) + Kokkos::parallel_for(config, f); + else + Kokkos::parallel_for(nall, f); #else - Kokkos::parallel_for(nall, f); + Kokkos::parallel_for(nall, f); #endif - } + } } else { - if (SIZE) { - NPairKokkosBuildFunctorSize f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); + if (SIZE) { + NPairKokkosBuildFunctorSize f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_ENABLE_CUDA - if (ExecutionSpaceFromDevice::space == Device) - Kokkos::parallel_for(config, f); - else - Kokkos::parallel_for(nall, f); + if (ExecutionSpaceFromDevice::space == Device) + Kokkos::parallel_for(config, f); + else + Kokkos::parallel_for(nall, 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_ENABLE_CUDA - if (ExecutionSpaceFromDevice::space == Device) - Kokkos::parallel_for(config, f); - else - Kokkos::parallel_for(nall, f); + if (ExecutionSpaceFromDevice::space == Device) + Kokkos::parallel_for(config, f); + else + Kokkos::parallel_for(nall, f); #else - Kokkos::parallel_for(nall, f); + Kokkos::parallel_for(nall, f); #endif - } + } } } Kokkos::deep_copy(h_scalars, d_scalars); @@ -871,8 +871,8 @@ void NeighborKokkosExecute:: if(rsq <= cutsq) { if(n:: if(HalfNeigh && !Newton && (j < i)) continue; if(!HalfNeigh && j==i) continue; if(Tri) { - if (x(j,2) < ztmp) continue; - if (x(j,2) == ztmp) { - if (x(j,1) < ytmp) continue; - if (x(j,1) == ytmp) { - if (x(j,0) < xtmp) continue; - if (x(j,0) == xtmp && j <= i) continue; - } - } + if (x(j,2) < ztmp) continue; + if (x(j,2) == ztmp) { + if (x(j,1) < ytmp) continue; + if (x(j,1) == ytmp) { + if (x(j,0) < xtmp) continue; + if (x(j,0) == xtmp && j <= i) continue; + } + } } if(exclude && exclusion(i,j,itype,jtype)) continue; @@ -911,11 +911,11 @@ void NeighborKokkosExecute:: const X_FLOAT cutsq = (radsum + skin) * (radsum + skin); if(rsq <= cutsq) { - if(n::build_ItemSizeCuda(typename Kokkos::Team if(i >= 0 && i < nlocal) { #pragma unroll 4 for(int m = 0; m < bincount_current; m++) { - int j = other_id[m]; - const int jtype = other_x[m + 3 * atoms_per_bin]; + int j = other_id[m]; + const int jtype = other_x[m + 3 * atoms_per_bin]; - //for same bin as atom i skip j if i==j and skip atoms "below and to the left" if using halfneighborlists - if((j == i) || - (HalfNeigh && !Newton && (j < i)) || - (HalfNeigh && Newton && + //for same bin as atom i skip j if i==j and skip atoms "below and to the left" if using halfneighborlists + if((j == i) || + (HalfNeigh && !Newton && (j < i)) || + (HalfNeigh && Newton && ((j < i) || - ((j >= nlocal) && ((x(j, 2) < ztmp) || (x(j, 2) == ztmp && x(j, 1) < ytmp) || - (x(j, 2) == ztmp && x(j, 1) == ytmp && x(j, 0) < xtmp))))) - ) continue; + ((j >= nlocal) && ((x(j, 2) < ztmp) || (x(j, 2) == ztmp && x(j, 1) < ytmp) || + (x(j, 2) == ztmp && x(j, 1) == ytmp && x(j, 0) < xtmp))))) + ) continue; if(Tri) { if (x(j,2) < ztmp) continue; if (x(j,2) == ztmp) { @@ -1011,21 +1011,21 @@ void NeighborKokkosExecute::build_ItemSizeCuda(typename Kokkos::Team } } } - if(exclude && exclusion(i,j,itype,jtype)) continue; - const X_FLOAT delx = xtmp - other_x[m]; - const X_FLOAT dely = ytmp - other_x[m + atoms_per_bin]; - const X_FLOAT delz = ztmp - other_x[m + 2 * atoms_per_bin]; - const X_FLOAT rsq = delx * delx + dely * dely + delz * delz; - const X_FLOAT radsum = radi + other_x[m + 4 * atoms_per_bin]; - const X_FLOAT cutsq = (radsum + skin) * (radsum + skin); - - if(rsq <= cutsq) { - if(n::build_ItemSizeCuda(typename Kokkos::Team int j = MY_II < bincount_current ? c_bins(jbin, MY_II) : -1; if(j >= 0) { - other_x[MY_II] = x(j, 0); - other_x[MY_II + atoms_per_bin] = x(j, 1); - other_x[MY_II + 2 * atoms_per_bin] = x(j, 2); - other_x[MY_II + 3 * atoms_per_bin] = type(j); - other_x[MY_II + 4 * atoms_per_bin] = radius(j); + other_x[MY_II] = x(j, 0); + other_x[MY_II + atoms_per_bin] = x(j, 1); + other_x[MY_II + 2 * atoms_per_bin] = x(j, 2); + other_x[MY_II + 3 * atoms_per_bin] = type(j); + other_x[MY_II + 4 * atoms_per_bin] = radius(j); } other_id[MY_II] = j; @@ -1054,40 +1054,40 @@ void NeighborKokkosExecute::build_ItemSizeCuda(typename Kokkos::Team if(i >= 0 && i < nlocal) { #pragma unroll 8 - for(int m = 0; m < bincount_current; m++) { - const int j = other_id[m]; - const int jtype = other_x[m + 3 * atoms_per_bin]; - - if(HalfNeigh && (j < i)) continue; - if(HalfNeigh && !Newton && (j < i)) continue; - if(!HalfNeigh && j==i) continue; - if(Tri) { - if (x(j,2) < ztmp) continue; - if (x(j,2) == ztmp) { - if (x(j,1) < ytmp) continue; - if (x(j,1) == ytmp) { - if (x(j,0) < xtmp) continue; - if (x(j,0) == xtmp && j <= i) continue; - } - } - } - if(exclude && exclusion(i,j,itype,jtype)) continue; - - const X_FLOAT delx = xtmp - other_x[m]; - const X_FLOAT dely = ytmp - other_x[m + atoms_per_bin]; - const X_FLOAT delz = ztmp - other_x[m + 2 * atoms_per_bin]; - const X_FLOAT rsq = delx * delx + dely * dely + delz * delz; - const X_FLOAT radsum = radi + other_x[m + 4 * atoms_per_bin]; - const X_FLOAT cutsq = (radsum + skin) * (radsum + skin); - - if(rsq <= cutsq) { - if(n::compute(int eflag_in, int vflag_in) if (lmp->kokkos->neighflag == HALF) { if (force->newton_pair) { if (vflag_atom) { - if (shearupdate) { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } else { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } + if (shearupdate) { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } } else if (vflag_global) { - if (shearupdate) { - Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); - } else { - Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); - } + if (shearupdate) { + Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); + } else { + Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); + } } else { - if (shearupdate) { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } else { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } + if (shearupdate) { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } } } else { if (vflag_atom) { - if (shearupdate) { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } else { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } + if (shearupdate) { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } } else if (vflag_global) { - if (shearupdate) { - Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); - } else { - Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); - } + if (shearupdate) { + Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); + } else { + Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); + } } else { - if (shearupdate) { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } else { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } + if (shearupdate) { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } } } } else { // HALFTHREAD if (force->newton_pair) { if (vflag_atom) { - if (shearupdate) { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } else { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } + if (shearupdate) { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } } else if (vflag_global) { - if (shearupdate) { - Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); - } else { - Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); - } + if (shearupdate) { + Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); + } else { + Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); + } } else { - if (shearupdate) { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } else { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } + if (shearupdate) { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } } } else { if (vflag_atom) { - if (shearupdate) { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } else { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } + if (shearupdate) { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } } else if (vflag_global) { - if (shearupdate) { - Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); - } else { - Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); - } + if (shearupdate) { + Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); + } else { + Kokkos::parallel_reduce(Kokkos::RangePolicy>(0,inum),*this, ev); + } } else { - if (shearupdate) { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } else { - Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); - } + if (shearupdate) { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy>(0,inum),*this); + } } } } @@ -408,7 +408,7 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC shear3 += vtr3*dt; } X_FLOAT shrmag = sqrt(shear1*shear1 + shear2*shear2 + - shear3*shear3); + shear3*shear3); // rotate shear displacements @@ -433,15 +433,15 @@ void PairGranHookeHistoryKokkos::operator()(TagPairGranHookeHistoryC if (fs > fn) { if (shrmag != 0.0) { - shear1 = (fn/fs) * (shear1 + meff*gammat*vtr1/kt) - - meff*gammat*vtr1/kt; - shear2 = (fn/fs) * (shear2 + meff*gammat*vtr2/kt) - - meff*gammat*vtr2/kt; - shear3 = (fn/fs) * (shear3 + meff*gammat*vtr3/kt) - - meff*gammat*vtr3/kt; - fs1 *= fn/fs; - fs2 *= fn/fs; - fs3 *= fn/fs; + shear1 = (fn/fs) * (shear1 + meff*gammat*vtr1/kt) - + meff*gammat*vtr1/kt; + shear2 = (fn/fs) * (shear2 + meff*gammat*vtr2/kt) - + meff*gammat*vtr2/kt; + shear3 = (fn/fs) * (shear3 + meff*gammat*vtr3/kt) - + meff*gammat*vtr3/kt; + fs1 *= fn/fs; + fs2 *= fn/fs; + fs3 *= fn/fs; } else fs1 = fs2 = fs3 = 0.0; } @@ -503,8 +503,8 @@ template template KOKKOS_INLINE_FUNCTION void PairGranHookeHistoryKokkos::ev_tally_xyz(EV_FLOAT &ev, int i, int j, - F_FLOAT fx, F_FLOAT fy, F_FLOAT fz, - X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const + F_FLOAT fx, F_FLOAT fy, F_FLOAT fz, + X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const { F_FLOAT v[6]; @@ -546,8 +546,8 @@ template template KOKKOS_INLINE_FUNCTION void PairGranHookeHistoryKokkos::ev_tally_xyz_atom(EV_FLOAT &ev, int i, int j, - F_FLOAT fx, F_FLOAT fy, F_FLOAT fz, - X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const + F_FLOAT fx, F_FLOAT fy, F_FLOAT fz, + X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const { Kokkos::View::value> > v_vatom = k_vatom.view(); diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp index 23952b71d8..3367e97c6d 100644 --- a/src/KOKKOS/verlet_kokkos.cpp +++ b/src/KOKKOS/verlet_kokkos.cpp @@ -614,8 +614,8 @@ void VerletKokkos::force_clear() atomKK->modified(Device,F_MASK); if (torqueflag) { - Kokkos::parallel_for(range, Zero::t_f_array>(atomKK->k_torque.view())); - atomKK->modified(Device,TORQUE_MASK); + Kokkos::parallel_for(range, Zero::t_f_array>(atomKK->k_torque.view())); + atomKK->modified(Device,TORQUE_MASK); } } } diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index a24ee4203c..a7f0698c0c 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -131,7 +131,7 @@ void EwaldDisp::init() else if (ewald_mix==Pair::ARITHMETIC) { k = 2; break; } error->all(FLERR, "Unsupported mixing rule in kspace_style ewald/disp"); - break; + break; default: error->all(FLERR,"Unsupported order in kspace_style ewald/disp"); } diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index abc33b90fa..0d0d4c7eb2 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -320,8 +320,8 @@ void PPPMDisp::init() mixflag == 1) && mixflag!= 2) { k = 1; break; } else if (ewald_mix==Pair::ARITHMETIC && mixflag!=2) { k = 2; break; } else if (mixflag == 2) { k = 3; break; } - else error->all(FLERR,"Unsupported mixing rule in kspace_style pppm/disp"); - break; + else error->all(FLERR,"Unsupported mixing rule in kspace_style pppm/disp"); + break; default: sprintf(str, "Unsupported order in kspace_style " "pppm/disp, pair_style %s", force->pair_style); diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index 1f1c34df52..a31e57bb48 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -67,13 +67,13 @@ class AtomVecSpin : public AtomVec { tagint *tag; int *type,*mask; imageint *image; - double **x,**v,**f; // lattice quantities + double **x,**v,**f; // lattice quantities - // spin quantities - double **sp; // sp[i][0-2] direction of the spin i - // sp[i][3] atomic magnetic moment of the spin i - double **fm; // fm[i][0-2] direction of magnetic precession - double **fm_long; // storage of long-range spin prec. components + // spin quantities + double **sp; // sp[i][0-2] direction of the spin i + // sp[i][3] atomic magnetic moment of the spin i + double **fm; // fm[i][0-2] direction of magnetic precession + double **fm_long; // storage of long-range spin prec. components }; } diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 5358438396..b581b70d34 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -32,17 +32,17 @@ class FixLangevinSpin : public Fix { void init(); void setup(int); void post_force_respa(int, int, int); - void add_tdamping(double spi[3], double fmi[3]); // add transverse damping - void add_temperature(double fmi[3]); // add temperature - int tdamp_flag, ldamp_flag, temp_flag; // damping and temperature flags + void add_tdamping(double spi[3], double fmi[3]); // add transverse damping + void add_temperature(double fmi[3]); // add temperature + int tdamp_flag, ldamp_flag, temp_flag; // damping and temperature flags protected: double *spi, *fmi; - double alpha_t; // transverse mag. damping - double dts; // magnetic timestep - double temp; // spin bath temperature - double D,sigma; // bath intensity var. - double gil_factor; // gilbert's prefactor + double alpha_t; // transverse mag. damping + double dts; // magnetic timestep + double temp; // spin bath temperature + double D,sigma; // bath intensity var. + double gil_factor; // gilbert's prefactor char *id_temp; class Compute *temperature; diff --git a/src/SPIN/fix_neb_spin.h b/src/SPIN/fix_neb_spin.h index 7ac83ddce7..9646684a3a 100644 --- a/src/SPIN/fix_neb_spin.h +++ b/src/SPIN/fix_neb_spin.h @@ -60,20 +60,20 @@ class FixNEBSpin : public Fix { double **spprev,**spnext,**fmnext; double **springF; double **tangent; - double **xsend,**xrecv; // coords to send/recv to/from other replica - double **fsend,**frecv; // coords to send/recv to/from other replica - double **spsend,**sprecv; // sp to send/recv to/from other replica - double **fmsend,**fmrecv; // fm to send/recv to/from other replica - tagint *tagsend,*tagrecv; // ditto for atom IDs - - // info gathered from all procs in my replica - double **xsendall,**xrecvall; // coords to send/recv to/from other replica - double **fsendall,**frecvall; // force to send/recv to/from other replica - double **spsendall,**sprecvall; // sp to send/recv to/from other replica - double **fmsendall,**fmrecvall; // fm to send/recv to/from other replica - tagint *tagsendall,*tagrecvall; // ditto for atom IDs - - int *counts,*displacements; // used for MPI_Gather + double **xsend,**xrecv; // coords to send/recv to/from other replica + double **fsend,**frecv; // coords to send/recv to/from other replica + double **spsend,**sprecv; // sp to send/recv to/from other replica + double **fmsend,**fmrecv; // fm to send/recv to/from other replica + tagint *tagsend,*tagrecv; // ditto for atom IDs + + // info gathered from all procs in my replica + double **xsendall,**xrecvall; // coords to send/recv to/from other replica + double **fsendall,**frecvall; // force to send/recv to/from other replica + double **spsendall,**sprecvall; // sp to send/recv to/from other replica + double **fmsendall,**fmrecvall; // fm to send/recv to/from other replica + tagint *tagsendall,*tagrecvall; // ditto for atom IDs + + int *counts,*displacements; // used for MPI_Gather double geodesic_distance(double *, double *); void inter_replica_comm(); diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 9b4f1916ae..87546ba9da 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -307,7 +307,7 @@ void FixNVESpin::initial_integrate(int /*vflag*/) ComputeInteractionsSpin(i); AdvanceSingleSpin(i); i = forward_stacks[i]; - } + } } } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal @@ -318,7 +318,7 @@ void FixNVESpin::initial_integrate(int /*vflag*/) ComputeInteractionsSpin(i); AdvanceSingleSpin(i); i = backward_stacks[i]; - } + } } } } else if (sector_flag == 0) { // serial seq. update @@ -360,7 +360,7 @@ void FixNVESpin::initial_integrate(int /*vflag*/) ComputeInteractionsSpin(i); AdvanceSingleSpin(i); i = forward_stacks[i]; - } + } } } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal @@ -371,7 +371,7 @@ void FixNVESpin::initial_integrate(int /*vflag*/) ComputeInteractionsSpin(i); AdvanceSingleSpin(i); i = backward_stacks[i]; - } + } } } } else if (sector_flag == 0) { // serial seq. update diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 5871f721be..5aa6b8e4e4 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -34,30 +34,30 @@ friend class PairSpin; virtual void initial_integrate(int); virtual void final_integrate(); - void ComputeInteractionsSpin(int); // compute and advance single spin functions + void ComputeInteractionsSpin(int); // compute and advance single spin functions void AdvanceSingleSpin(int); - void sectoring(); // sectoring operation functions + void sectoring(); // sectoring operation functions int coords2sector(double *); void setup_pre_neighbor(); void pre_neighbor(); - int lattice_flag; // lattice_flag = 0 if spins only - // lattice_flag = 1 if spin-lattice calc. + int lattice_flag; // lattice_flag = 0 if spins only + // lattice_flag = 1 if spin-lattice calc. protected: - int sector_flag; // sector_flag = 0 if serial algorithm - // sector_flag = 1 if parallel algorithm + int sector_flag; // sector_flag = 0 if serial algorithm + // sector_flag = 1 if parallel algorithm - double dtv, dtf, dts; // velocity, force, and spin timesteps + double dtv, dtf, dts; // velocity, force, and spin timesteps - int nlocal_max; // max value of nlocal (for size of lists) + int nlocal_max; // max value of nlocal (for size of lists) - int pair_spin_flag; // magnetic pair flags - int long_spin_flag; // magnetic long-range flag - int precession_spin_flag; // magnetic precession flags - int maglangevin_flag; // magnetic langevin flags + int pair_spin_flag; // magnetic pair flags + int long_spin_flag; // magnetic long-range flag + int precession_spin_flag; // magnetic precession flags + int maglangevin_flag; // magnetic langevin flags int tdamp_flag, temp_flag; int setforce_spin_flag; @@ -69,9 +69,9 @@ friend class PairSpin; // pointers to magnetic pair styles - int npairs, npairspin; // # of pairs, and # of spin pairs + int npairs, npairspin; // # of pairs, and # of spin pairs class Pair *pair; - class PairSpin **spin_pairs; // vector of spin pairs + class PairSpin **spin_pairs; // vector of spin pairs // sectoring variables @@ -80,10 +80,10 @@ friend class PairSpin; // stacking variables for sectoring algorithm - int *stack_head; // index of first atom in backward_stacks - int *stack_foot; // index of first atom in forward_stacks - int *backward_stacks; // index of next atom in backward stack - int *forward_stacks; // index of next atom in forward stack + int *stack_head; // index of first atom in backward_stacks + int *stack_foot; // index of first atom in forward_stacks + int *backward_stacks; // index of next atom in backward stack + int *forward_stacks; // index of next atom in forward stack }; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 3296b28228..97dbe7ba6f 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -236,7 +236,7 @@ void FixPrecessionSpin::post_force(int /* vflag */) if (varflag != CONSTANT) { modify->clearstep_compute(); modify->addstep_compute(update->ntimestep + 1); - set_magneticprecession(); // update mag. field if time-dep. + set_magneticprecession(); // update mag. field if time-dep. } int *mask = atom->mask; @@ -265,9 +265,9 @@ void FixPrecessionSpin::post_force(int /* vflag */) epreci -= compute_anisotropy_energy(spi); } - if (cubic_flag) { // compute cubic anisotropy - compute_cubic(spi,fmi); - epreci -= compute_cubic_energy(spi); + if (cubic_flag) { // compute cubic anisotropy + compute_cubic(spi,fmi); + epreci -= compute_cubic_energy(spi); } eprec += epreci; diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 0037784a48..96d89e004e 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -54,7 +54,7 @@ class FixPrecessionSpin : public Fix { double compute_cubic_energy(double *); protected: - int style; // style of the magnetic precession + int style; // style of the magnetic precession double degree2rad; double hbar; @@ -72,19 +72,19 @@ class FixPrecessionSpin : public Fix { double H_field; double nhx, nhy, nhz; - double hx, hy, hz; // temp. force variables + double hx, hy, hz; // temp. force variables // magnetic anisotropy intensity and direction - double Ka; // aniso const. in eV - double Kah; // aniso const. in rad.THz + double Ka; // aniso const. in eV + double Kah; // aniso const. in rad.THz double nax, nay, naz; - double Kax, Kay, Kaz; // temp. force variables + double Kax, Kay, Kaz; // temp. force variables // cubic anisotropy intensity - double k1c,k2c; // cubic const. in eV - double k1ch,k2ch; // cubic const. in rad.THz + double k1c,k2c; // cubic const. in eV + double k1ch,k2ch; // cubic const. in rad.THz double nc1x,nc1y,nc1z; double nc2x,nc2y,nc2z; double nc3x,nc3y,nc3z; diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index 7315aca056..e39eb18744 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -165,9 +165,9 @@ int MinSpin::iterate(int maxiter) fmdotfm = fmsq = 0.0; if (update->ftol > 0.0) { - if (normstyle == MAX) fmsq = max_torque(); // max torque norm - else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm - else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm + if (normstyle == MAX) fmsq = max_torque(); // max torque norm + else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm + else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm else error->all(FLERR,"Illegal min_modify command"); fmdotfm = fmsq*fmsq; if (update->multireplica == 0) { diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp index 95bbcf437b..9c8c814bc4 100644 --- a/src/SPIN/min_spin_cg.cpp +++ b/src/SPIN/min_spin_cg.cpp @@ -270,9 +270,9 @@ int MinSpinCG::iterate(int maxiter) fmdotfm = fmsq = 0.0; if (update->ftol > 0.0) { - if (normstyle == MAX) fmsq = max_torque(); // max torque norm - else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm - else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm + if (normstyle == MAX) fmsq = max_torque(); // max torque norm + else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm + else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm else error->all(FLERR,"Illegal min_modify command"); fmdotfm = fmsq*fmsq; if (update->multireplica == 0) { @@ -347,12 +347,12 @@ void MinSpinCG::calc_search_direction() factor = 0.0; - if (local_iter == 0 || local_iter % 5 == 0){ // steepest descent direction + if (local_iter == 0 || local_iter % 5 == 0){ // steepest descent direction for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = -g_cur[i] * factor; g_old[i] = g_cur[i] * factor; } - } else { // conjugate direction + } else { // conjugate direction for (int i = 0; i < 3 * nlocal; i++) { g2old += g_old[i] * g_old[i]; g2 += g_cur[i] * g_cur[i]; @@ -394,7 +394,7 @@ void MinSpinCG::advance_spins() { int nlocal = atom->nlocal; double **sp = atom->sp; - double rot_mat[9]; // exponential of matrix made of search direction + double rot_mat[9]; // exponential of matrix made of search direction double s_new[3]; // loop on all spins on proc. diff --git a/src/SPIN/min_spin_cg.h b/src/SPIN/min_spin_cg.h index 0eed7a61e6..640721b8ef 100644 --- a/src/SPIN/min_spin_cg.h +++ b/src/SPIN/min_spin_cg.h @@ -35,21 +35,21 @@ class MinSpinCG: public Min { int iterate(int); private: - int local_iter; // for neb - int nlocal_max; // max value of nlocal (for size of lists) - int use_line_search; // use line search or not. - int ireplica,nreplica; // for neb - double dt; // global timestep - double dts; // spin timestep - double discrete_factor; // factor for spin timestep evaluation - double der_e_cur; // current derivative along search dir. - double der_e_pr; // previous derivative along search dir. - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector - double *g_old; // gradient vector at previous step - double *g_cur; // current gradient vector - double *p_s; // search direction vector - double **sp_copy; // copy of the spins + int local_iter; // for neb + int nlocal_max; // max value of nlocal (for size of lists) + int use_line_search; // use line search or not. + int ireplica,nreplica; // for neb + double dt; // global timestep + double dts; // spin timestep + double discrete_factor; // factor for spin timestep evaluation + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + double *g_old; // gradient vector at previous step + double *g_cur; // current gradient vector + double *p_s; // search direction vector + double **sp_copy; // copy of the spins void advance_spins(); void calc_gradient(); diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp index f86bdd5d48..a1ee010f3f 100644 --- a/src/SPIN/min_spin_lbfgs.cpp +++ b/src/SPIN/min_spin_lbfgs.cpp @@ -285,9 +285,9 @@ int MinSpinLBFGS::iterate(int maxiter) fmdotfm = fmsq = 0.0; if (update->ftol > 0.0) { - if (normstyle == MAX) fmsq = max_torque(); // max torque norm - else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm - else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm + if (normstyle == MAX) fmsq = max_torque(); // max torque norm + else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm + else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm else error->all(FLERR,"Illegal min_modify command"); fmdotfm = fmsq*fmsq; if (update->multireplica == 0) { @@ -372,7 +372,7 @@ void MinSpinLBFGS::calc_search_direction() factor = 1.0; } - if (local_iter == 0){ // steepest descent direction + if (local_iter == 0){ // steepest descent direction //if no line search then calculate maximum rotation if (use_line_search == 0) diff --git a/src/SPIN/min_spin_lbfgs.h b/src/SPIN/min_spin_lbfgs.h index cead605b32..8b470b5d23 100644 --- a/src/SPIN/min_spin_lbfgs.h +++ b/src/SPIN/min_spin_lbfgs.h @@ -35,18 +35,18 @@ class MinSpinLBFGS: public Min { int iterate(int); private: - int local_iter; // for neb - int use_line_search; // use line search or not. - int nlocal_max; // max value of nlocal (for size of lists) - int ireplica,nreplica; // for neb - double der_e_cur; // current derivative along search dir. - double der_e_pr; // previous derivative along search dir. + int local_iter; // for neb + int use_line_search; // use line search or not. + int nlocal_max; // max value of nlocal (for size of lists) + int ireplica,nreplica; // for neb + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. double maxepsrot; - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector - double *g_old; // gradient vector at previous step - double *g_cur; // current gradient vector - double *p_s; // search direction vector + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + double *g_old; // gradient vector at previous step + double *g_cur; // current gradient vector + double *p_s; // search direction vector void advance_spins(); void calc_gradient(); @@ -58,11 +58,11 @@ class MinSpinLBFGS: public Min { int adescent(double, double); double maximum_rotation(double *); - double *rho; // estimation of curvature - double **ds; // change in rotation matrix between two iterations, da - double **dy; // change in gradients between two iterations, dg - double **sp_copy; // copy of the spins - int num_mem; // number of stored steps + double *rho; // estimation of curvature + double **ds; // change in rotation matrix between two iterations, da + double **dy; // change in gradients between two iterations, dg + double **sp_copy; // copy of the spins + int num_mem; // number of stored steps bigint last_negative; }; diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index 559fd1cb49..075850d1af 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -179,7 +179,7 @@ void NEBSpin::run() update->whichflag = 2; update->etol = etol; - update->ftol = ttol; // update->ftol is a torque tolerance + update->ftol = ttol; // update->ftol is a torque tolerance update->multireplica = 1; lmp->init(); @@ -214,7 +214,7 @@ void NEBSpin::run() fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque " "GradV0 GradV1 GradVc EBF EBR RDT " "RD1 PE1 RD2 PE2 ... RDN PEN " - "GradV0dottan DN0 ... GradVNdottan DNN\n"); + "GradV0dottan DN0 ... GradVNdottan DNN\n"); } else { fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque " "GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... " @@ -224,10 +224,10 @@ void NEBSpin::run() if (ulogfile) { if (verbose) { - fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque " - "GradV0 GradV1 GradVc EBF EBR RDT " - "RD1 PE1 RD2 PE2 ... RDN PEN " - "GradV0dottan DN0 ... GradVNdottan DNN\n"); + fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque " + "GradV0 GradV1 GradVc EBF EBR RDT " + "RD1 PE1 RD2 PE2 ... RDN PEN " + "GradV0dottan DN0 ... GradVNdottan DNN\n"); } else { fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque " "GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... " @@ -301,7 +301,7 @@ void NEBSpin::run() fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque " "GradV0 GradV1 GradVc EBF EBR RDT " "RD1 PE1 RD2 PE2 ... RDN PEN " - "GradV0dottan DN0... GradVNdottan DNN\n"); + "GradV0dottan DN0... GradVNdottan DNN\n"); } else { fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque " "GradV0 GradV1 GradVc " @@ -311,10 +311,10 @@ void NEBSpin::run() } if (ulogfile) { if (verbose) { - fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque " - "GradV0 GradV1 GradVc EBF EBR RDT " - "RD1 PE1 RD2 PE2 ... RDN PEN " - "GradV0dottan DN0 ... GradVNdottan DNN\n"); + fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque " + "GradV0 GradV1 GradVc EBF EBR RDT " + "RD1 PE1 RD2 PE2 ... RDN PEN " + "GradV0dottan DN0 ... GradVNdottan DNN\n"); } else { fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque " "GradV0 GradV1 GradVc " @@ -472,8 +472,8 @@ void NEBSpin::readfile(char *file, int flag) m = atom->map(tag); if (m >= 0 && m < nlocal) { ncount++; - musp = atof(values[1]); - xx = atof(values[2]); + musp = atof(values[1]); + xx = atof(values[2]); yy = atof(values[3]); zz = atof(values[4]); spx = atof(values[5]); @@ -482,39 +482,39 @@ void NEBSpin::readfile(char *file, int flag) if (flag == 0) { - spinit[0] = sp[m][0]; - spinit[1] = sp[m][1]; - spinit[2] = sp[m][2]; - spfinal[0] = spx; - spfinal[1] = spy; - spfinal[2] = spz; - - // interpolate intermediate spin states - - sp[m][3] = musp; - if (fraction == 0.0) { - sp[m][0] = spinit[0]; - sp[m][1] = spinit[1]; - sp[m][2] = spinit[2]; - } else if (fraction == 1.0) { - sp[m][0] = spfinal[0]; - sp[m][1] = spfinal[1]; - sp[m][2] = spfinal[2]; - } else { + spinit[0] = sp[m][0]; + spinit[1] = sp[m][1]; + spinit[2] = sp[m][2]; + spfinal[0] = spx; + spfinal[1] = spy; + spfinal[2] = spz; + + // interpolate intermediate spin states + + sp[m][3] = musp; + if (fraction == 0.0) { + sp[m][0] = spinit[0]; + sp[m][1] = spinit[1]; + sp[m][2] = spinit[2]; + } else if (fraction == 1.0) { + sp[m][0] = spfinal[0]; + sp[m][1] = spfinal[1]; + sp[m][2] = spfinal[2]; + } else { temp_flag = initial_rotation(spinit,spfinal,fraction); rot_flag = MAX(temp_flag,rot_flag); - sp[m][0] = spfinal[0]; - sp[m][1] = spfinal[1]; - sp[m][2] = spfinal[2]; - } + sp[m][0] = spfinal[0]; + sp[m][1] = spfinal[1]; + sp[m][2] = spfinal[2]; + } } else { sp[m][3] = musp; - x[m][0] = xx; + x[m][0] = xx; x[m][1] = yy; x[m][2] = zz; - sp[m][0] = spx; - sp[m][1] = spy; - sp[m][2] = spz; + sp[m][0] = spx; + sp[m][1] = spy; + sp[m][2] = spz; } } @@ -602,24 +602,24 @@ int NEBSpin::initial_rotation(double *spi, double *sploc, double fraction) // Rodrigues' formula breaks, needs to define another axis k if (knormsq == 0.0) { - if (sidotsf > 0.0) { // spins aligned and in same direction + if (sidotsf > 0.0) { // spins aligned and in same direction return 0; - } else if (sidotsf < 0.0) { // spins aligned and in opposite directions + } else if (sidotsf < 0.0) { // spins aligned and in opposite directions // defining a rotation axis // first guess, k = spi x [100] // second guess, k = spi x [010] if (spiy*spiy + spiz*spiz != 0.0) { // spin not along [100] - kx = 0.0; - ky = spiz; - kz = -spiy; - knormsq = ky*ky + kz*kz; + kx = 0.0; + ky = spiz; + kz = -spiy; + knormsq = ky*ky + kz*kz; } else if (spix*spix + spiz*spiz != 0.0) { // spin not along [010] - kx = -spiz; - ky = 0.0; - kz = spix; - knormsq = kx*kx + kz*kz; + kx = -spiz; + ky = 0.0; + kz = spix; + knormsq = kx*kx + kz*kz; } else error->all(FLERR,"Incorrect initial rotation operation"); rot_flag = 1; } @@ -822,9 +822,9 @@ void NEBSpin::print_status() for (int i = 0; i < nreplica; i++) fprintf(uscreen,"%12.8g %12.8g ",rdist[i],all[i][0]); if (verbose) { - for (int i = 0; i < nreplica-1; i++) - fprintf(uscreen,"%12.8g %12.8g ",all[i][2],all[i][5]); - fprintf(uscreen,"%12.8g %12.8g ",NAN,all[nreplica-1][5]); + for (int i = 0; i < nreplica-1; i++) + fprintf(uscreen,"%12.8g %12.8g ",all[i][2],all[i][5]); + fprintf(uscreen,"%12.8g %12.8g ",NAN,all[nreplica-1][5]); } fprintf(uscreen,"\n"); } @@ -838,9 +838,9 @@ void NEBSpin::print_status() for (int i = 0; i < nreplica; i++) fprintf(ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]); if (verbose) { - for (int i = 0; i < nreplica-1; i++) - fprintf(ulogfile,"%12.8g %12.8g ",all[i][2],all[i][5]); - fprintf(ulogfile,"%12.8g %12.8g ",NAN,all[nreplica-1][5]); + for (int i = 0; i < nreplica-1; i++) + fprintf(ulogfile,"%12.8g %12.8g ",all[i][2],all[i][5]); + fprintf(ulogfile,"%12.8g %12.8g ",NAN,all[nreplica-1][5]); } fprintf(ulogfile,"\n"); fflush(ulogfile); diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 0111814c72..34f12d8d59 100644 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -33,8 +33,8 @@ friend class FixNVESpin; virtual void compute_single_pair(int, double *) {} protected: - double hbar; // Planck constant (eV.ps.rad-1) - int lattice_flag; // flag for mech force computation + double hbar; // Planck constant (eV.ps.rad-1) + int lattice_flag; // flag for mech force computation virtual void allocate() {} }; diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index 4ff90323f2..bae09689de 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -46,11 +46,11 @@ PairSpinDipoleCut::PairSpinDipoleCut(LAMMPS *lmp) : PairSpin(lmp) { spinflag = 1; - hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + hbar = force->hplanck/MY_2PI; // eV/(rad.THz) mub = 9.274e-4; // in A.Ang^2 mu_0 = 785.15; // in eV/Ang/A^2 mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3 - //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV + //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz } @@ -178,7 +178,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; double **fm = atom->fm; - double **sp = atom->sp; + double **sp = atom->sp; inum = list->inum; ilist = list->ilist; @@ -228,36 +228,36 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) if (rsq < local_cut2) { r2inv = 1.0/rsq; - r3inv = r2inv*rinv; - - compute_dipolar(i,j,eij,fmi,spi,spj,r3inv); - if (lattice_flag) compute_dipolar_mech(i,j,eij,fi,spi,spj,r2inv); + r3inv = r2inv*rinv; + + compute_dipolar(i,j,eij,fmi,spi,spj,r3inv); + if (lattice_flag) compute_dipolar_mech(i,j,eij,fi,spi,spj,r2inv); } // force accumulation f[i][0] += fi[0]; - f[i][1] += fi[1]; + f[i][1] += fi[1]; f[i][2] += fi[2]; fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; f[j][2] -= fi[2]; } if (eflag) { - if (rsq <= local_cut2) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; - } + if (rsq <= local_cut2) { + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= hbar; + } } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); } } @@ -277,7 +277,7 @@ void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3]) int k,locflag; int *type = atom->type; double **x = atom->x; - double **sp = atom->sp; + double **sp = atom->sp; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -427,7 +427,7 @@ void PairSpinDipoleCut::write_restart(FILE *fp) for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { - fwrite(&cut_spin_long[i][j],sizeof(int),1,fp); + fwrite(&cut_spin_long[i][j],sizeof(int),1,fp); } } } @@ -450,10 +450,10 @@ void PairSpinDipoleCut::read_restart(FILE *fp) if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { - if (me == 0) { - utils::sfread(FLERR,&cut_spin_long[i][j],sizeof(int),1,fp,NULL,error); - } - MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world); + if (me == 0) { + utils::sfread(FLERR,&cut_spin_long[i][j],sizeof(int),1,fp,NULL,error); + } + MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world); } } } diff --git a/src/SPIN/pair_spin_dipole_cut.h b/src/SPIN/pair_spin_dipole_cut.h index f9159a629f..33f62d1633 100644 --- a/src/SPIN/pair_spin_dipole_cut.h +++ b/src/SPIN/pair_spin_dipole_cut.h @@ -49,16 +49,16 @@ class PairSpinDipoleCut : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_long_global; // global long cutoff distance + double cut_spin_long_global; // global long cutoff distance protected: - double hbar; // reduced Planck's constant - double mub; // Bohr's magneton - double mu_0; // vacuum permeability - double mub2mu0; // prefactor for mech force - double mub2mu0hbinv; // prefactor for mag force + double hbar; // reduced Planck's constant + double mub; // Bohr's magneton + double mu_0; // vacuum permeability + double mub2mu0; // prefactor for mech force + double mub2mu0hbinv; // prefactor for mag force - double **cut_spin_long; // cutoff distance long + double **cut_spin_long; // cutoff distance long double g_ewald; int ewald_order; diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h index 1997cbbc55..56fd4c7126 100644 --- a/src/SPIN/pair_spin_dipole_long.h +++ b/src/SPIN/pair_spin_dipole_long.h @@ -50,16 +50,16 @@ class PairSpinDipoleLong : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_long_global; // global long cutoff distance + double cut_spin_long_global; // global long cutoff distance protected: - double hbar; // reduced Planck's constant - double mub; // Bohr's magneton - double mu_0; // vacuum permeability - double mub2mu0; // prefactor for mech force - double mub2mu0hbinv; // prefactor for mag force + double hbar; // reduced Planck's constant + double mub; // Bohr's magneton + double mu_0; // vacuum permeability + double mub2mu0; // prefactor for mech force + double mub2mu0hbinv; // prefactor for mag force - double **cut_spin_long; // cutoff distance long + double **cut_spin_long; // cutoff distance long double g_ewald; int ewald_order; diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index ac2aa387b3..01022623ec 100644 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -44,13 +44,13 @@ class PairSpinDmi : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_dmi_global; // short range pair cutoff + double cut_spin_dmi_global; // short range pair cutoff protected: - double **DM; // dmi coeff in eV - double **v_dmx, **v_dmy, **v_dmz; // dmi direction - double **vmech_dmx, **vmech_dmy, **vmech_dmz; // dmi mech direction - double **cut_spin_dmi; // cutoff distance dmi + double **DM; // dmi coeff in eV + double **v_dmx, **v_dmy, **v_dmz; // dmi direction + double **vmech_dmx, **vmech_dmy, **vmech_dmz; // dmi mech direction + double **cut_spin_dmi; // cutoff distance dmi void allocate(); }; diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 5feb99210f..19eafeb5ca 100644 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -44,13 +44,13 @@ class PairSpinExchange : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_exchange_global; // global exchange cutoff distance + double cut_spin_exchange_global; // global exchange cutoff distance protected: - double **J1_mag; // exchange coeffs in eV - double **J1_mech; // mech exchange coeffs in + double **J1_mag; // exchange coeffs in eV + double **J1_mech; // mech exchange coeffs in double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang - double **cut_spin_exchange; // cutoff distance exchange + double **cut_spin_exchange; // cutoff distance exchange void allocate(); }; diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h index b9e820b1d1..4df0078bea 100644 --- a/src/SPIN/pair_spin_magelec.h +++ b/src/SPIN/pair_spin_magelec.h @@ -44,12 +44,12 @@ class PairSpinMagelec : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_magelec_global; // global me cutoff + double cut_spin_magelec_global; // global me cutoff protected: - double **ME, **ME_mech; // magelec coeff in eV - double **v_mex, **v_mey, **v_mez; // magelec direction - double **cut_spin_magelec; // magelec cutoff distance + double **ME, **ME_mech; // magelec coeff in eV + double **v_mex, **v_mey, **v_mez; // magelec direction + double **cut_spin_magelec; // magelec cutoff distance void allocate(); }; diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index 796d8b53f0..5261a7f746 100644 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -44,17 +44,17 @@ class PairSpinNeel : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_neel_global; // global neel cutoff distance + double cut_spin_neel_global; // global neel cutoff distance protected: // pseudo-dipolar and pseudo-quadrupolar coeff. - double **g1, **g1_mech; // neel coeffs gij - double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang - double **q1, **q1_mech; // neel coeffs qij - double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang - double **cut_spin_neel; // cutoff distance exchange + double **g1, **g1_mech; // neel coeffs gij + double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang + double **q1, **q1_mech; // neel coeffs qij + double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang + double **cut_spin_neel; // cutoff distance exchange void allocate(); }; diff --git a/src/USER-MISC/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp index f1c2e9ba3a..56103a42b0 100644 --- a/src/USER-MISC/compute_hma.cpp +++ b/src/USER-MISC/compute_hma.cpp @@ -457,7 +457,7 @@ double ComputeHMA::virial_compute(int n) /* ---------------------------------------------------------------------- */ int ComputeHMA::pack_forward_comm(int n, int *list, double *buf, - int /* pbc_flag */, int * /* pbc */) + int /* pbc_flag */, int * /* pbc */) { int m = 0; for (int ii = 0; ii < n; ii++) { diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index bfa93e178c..33aab5b4ad 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -259,12 +259,12 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : "probability seed must be positive"); iarg += 3; } else if (strcmp(arg[iarg],"max_rxn") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/react command: " - "'max_rxn' has too few arguments"); - max_rxn[rxn] = force->inumeric(FLERR,arg[iarg+1]); - if (max_rxn[rxn] < 0) error->all(FLERR,"Illegal fix bond/react command: " - "'max_rxn' cannot be negative"); - iarg += 2; + if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/react command: " + "'max_rxn' has too few arguments"); + max_rxn[rxn] = force->inumeric(FLERR,arg[iarg+1]); + if (max_rxn[rxn] < 0) error->all(FLERR,"Illegal fix bond/react command: " + "'max_rxn' cannot be negative"); + iarg += 2; } else if (strcmp(arg[iarg],"stabilize_steps") == 0) { if (stabilization_flag == 0) error->all(FLERR,"Stabilize_steps keyword " "used without stabilization keyword"); diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index e09287ae23..9faa350468 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -523,7 +523,7 @@ void PairILPGrapheneHBN::calc_FvdW(int eflag, int /* vflag */) // derivatives fpair = -6.0*p.C6*r8inv/TSvdw + p.C6*p.d/p.seff*(TSvdw-1.0)*TSvdw2inv*r8inv*r; - fsum = fpair*Tap - Vilp*dTap/r; + fsum = fpair*Tap - Vilp*dTap/r; f[i][0] += fsum*delx; f[i][1] += fsum*dely; @@ -634,12 +634,12 @@ void PairILPGrapheneHBN::calc_FRep(int eflag, int /* vflag */) dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz; dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz; dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz; - fp1[0] = prodnorm1*normal[i][0]*fpair1; - fp1[1] = prodnorm1*normal[i][1]*fpair1; - fp1[2] = prodnorm1*normal[i][2]*fpair1; - fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1; - fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1; - fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1; + fp1[0] = prodnorm1*normal[i][0]*fpair1; + fp1[1] = prodnorm1*normal[i][1]*fpair1; + fp1[2] = prodnorm1*normal[i][2]*fpair1; + fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1; + fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1; + fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1; fkcx = (delx*fsum - fp1[0])*Tap - Vilp*dTap*delx/r; fkcy = (dely*fsum - fp1[1])*Tap - Vilp*dTap*dely/r; diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index 8ba3dc9db3..d0d8517550 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -519,11 +519,11 @@ void PairKolmogorovCrespiFull::calc_FvdW(int eflag, int /* vflag */) dTap = calc_dTap(r,Rcut); } else {Tap = 1.0; dTap = 0.0;} - Vkc = -p.A*p.z06*r6inv; + Vkc = -p.A*p.z06*r6inv; // derivatives fpair = -6.0*p.A*p.z06*r8inv; - fsum = fpair*Tap - Vkc*dTap/r; + fsum = fpair*Tap - Vkc*dTap/r; f[i][0] += fsum*delx; f[i][1] += fsum*dely; @@ -607,11 +607,11 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */) r = sqrt(rsq); - // turn on/off taper function - if (tap_flag) { - Tap = calc_Tap(r,sqrt(cutsq[itype][jtype])); - dTap = calc_dTap(r,sqrt(cutsq[itype][jtype])); - } else {Tap = 1.0; dTap = 0.0;} + // turn on/off taper function + if (tap_flag) { + Tap = calc_Tap(r,sqrt(cutsq[itype][jtype])); + dTap = calc_dTap(r,sqrt(cutsq[itype][jtype])); + } else {Tap = 1.0; dTap = 0.0;} // Calculate the transverse distance prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz; @@ -626,7 +626,7 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */) sumC11 = (p.C2 + 2.0*p.C4*rho_ij)*p.delta2inv; frho_ij = exp1*sumC1; sumCff = 0.5*p.C + frho_ij; - Vkc = exp0*sumCff; + Vkc = exp0*sumCff; // derivatives fpair = p.lambda*exp0/r*sumCff; @@ -653,10 +653,10 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */) f[j][1] -= fkcy; f[j][2] -= fkcz; - // calculate the forces acted on the neighbors of atom i from atom j - KC_neighs_i = KC_firstneigh[i]; - for (kk = 0; kk < KC_numneigh[i]; kk++) { - k = KC_neighs_i[kk]; + // calculate the forces acted on the neighbors of atom i from atom j + KC_neighs_i = KC_firstneigh[i]; + for (kk = 0; kk < KC_numneigh[i]; kk++) { + k = KC_neighs_i[kk]; if (k == i) continue; // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz; @@ -672,7 +672,7 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */) delkj[1] = x[k][1] - x[j][1]; delkj[2] = x[k][2] - x[j][2]; if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]); - } + } if (eflag) { if (tap_flag) pvector[1] += evdwl = Tap*Vkc; @@ -790,7 +790,7 @@ void PairKolmogorovCrespiFull::calc_normal() memory->create(dnormal,3,3,3,nmax,"KolmogorovCrespiFull:dnormal"); } - inum = list->inum; + inum = list->inum; ilist = list->ilist; //Calculate normals for (ii = 0; ii < inum; ii++) { diff --git a/src/USER-MISC/pair_lj_expand_coul_long.cpp b/src/USER-MISC/pair_lj_expand_coul_long.cpp index 957173bf7f..f52e427c18 100644 --- a/src/USER-MISC/pair_lj_expand_coul_long.cpp +++ b/src/USER-MISC/pair_lj_expand_coul_long.cpp @@ -786,9 +786,9 @@ double PairLJExpandCoulLong::init_one(int i, int j) (1.0/3.0 + 2.0*shift1/(4.0*rc1) + shift2/(5.0*rc2))/rc3); ptail_ij = 16.0*MY_PI*all[0]*all[1]*epsilon[i][j] * sig6 * ((1.0/9.0 + 3.0*shift1/(10.0*rc1) + - 3.0*shift2/(11.0*rc2) + shift3/(12.0*rc3))*2.0*sig6/rc9 - + 3.0*shift2/(11.0*rc2) + shift3/(12.0*rc3))*2.0*sig6/rc9 - (1.0/3.0 + 3.0*shift1/(4.0*rc1) + - 3.0*shift2/(5.0*rc2) + shift3/(6.0*rc3))/rc3); + 3.0*shift2/(5.0*rc2) + shift3/(6.0*rc3))/rc3); } return cut; diff --git a/src/USER-MISC/pair_local_density.cpp b/src/USER-MISC/pair_local_density.cpp index 97aa3dcaca..1e4ad3edf6 100644 --- a/src/USER-MISC/pair_local_density.cpp +++ b/src/USER-MISC/pair_local_density.cpp @@ -61,7 +61,7 @@ static const char cite_pair_local_density[] = PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp) { restartinfo = 0; - one_coeff = 1; + one_coeff = 1; single_enable = 1; // stuff read from tabulated file @@ -117,7 +117,7 @@ PairLocalDensity::~PairLocalDensity() memory->destroy(rho_min); memory->destroy(rho_max); - memory->destroy(delta_rho); + memory->destroy(delta_rho); memory->destroy(c0); memory->destroy(c2); memory->destroy(c4); @@ -144,7 +144,7 @@ void PairLocalDensity::compute(int eflag, int vflag) double p, *coeff; int *ilist,*jlist,*numneigh,**firstneigh; - phi = uLD = evdwl = fpair = rsqinv = 0.0; + phi = uLD = evdwl = fpair = rsqinv = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; @@ -180,11 +180,11 @@ void PairLocalDensity::compute(int eflag, int vflag) if (newton_pair) { m = nlocal + atom->nghost; for (k = 0; k < nLD; k++) { - for (i = 0; i < m; i++) { + for (i = 0; i < m; i++) { localrho[k][i] = 0.0; fp[k][i] = 0.0; } - } + } } else { for (k = 0; k < nLD; k++){ @@ -209,14 +209,14 @@ void PairLocalDensity::compute(int eflag, int vflag) for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; - jtype = type[j]; + jtype = type[j]; // calculate distance-squared between i,j atom-types delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx*delx + dely*dely + delz*delz; // calculating LDs based on central and neigh filters @@ -239,7 +239,7 @@ void PairLocalDensity::compute(int eflag, int vflag) localrho[k][j] += (phi * b[k][itype]); } } - } + } } // communicate and sum LDs over all procs @@ -247,10 +247,10 @@ void PairLocalDensity::compute(int eflag, int vflag) // - for (ii = 0; ii < inum; ii++) { + for (ii = 0; ii < inum; ii++) { i = ilist[ii]; itype = type[i]; - uLD = 0.0; + uLD = 0.0; for (k = 0; k < nLD; k++) { @@ -284,7 +284,7 @@ void PairLocalDensity::compute(int eflag, int vflag) if (eflag) { if (eflag_global) eng_vdwl += uLD; - if (eflag_atom) eatom[i] += uLD; + if (eflag_atom) eatom[i] += uLD; } } @@ -306,7 +306,7 @@ void PairLocalDensity::compute(int eflag, int vflag) jnum = numneigh[i]; for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; + j = jlist[jj]; j &= NEIGHMASK; jtype = type[j]; @@ -326,7 +326,7 @@ void PairLocalDensity::compute(int eflag, int vflag) dphi = rsq * (2.0*c2[k] + rsq * (4.0*c4[k] + 6.0*c6[k]*rsq)); fpair += -(a[k][itype]*b[k][jtype]*fp[k][i] + a[k][jtype]*b[k][itype]*fp[k][j]) * dphi; } - } + } fpair *= rsqinv; f[i][0] += delx*fpair; @@ -459,8 +459,8 @@ double PairLocalDensity::init_one(int /* i */, int /* j */) ---------------------------------------------------------------------------*/ double PairLocalDensity::single(int /* i */, int /* j */, int itype, int jtype, - double rsq, double /* factor_coul */, - double /* factor_lj */, double &fforce) + double rsq, double /* factor_coul */, + double /* factor_lj */, double &fforce) { int m, k, index; double rsqinv, p, uLD; @@ -473,7 +473,7 @@ double PairLocalDensity::single(int /* i */, int /* j */, int itype, int jtype, for (k = 0; k < nLD; k++) { LD[k][1] = 0.0; // itype:- 1 LD[k][2] = 0.0; // jtype:- 2 - } + } rsqinv = 1.0/rsq; for (k = 0; k < nLD; k++) { @@ -556,24 +556,24 @@ void PairLocalDensity::interpolate_cbspl(int n, double delta, { /* inputs: n number of interpolating points - - f array containing function values to - be interpolated; f[i] is the function - value corresponding to x[i] - ('x' refers to the independent var) - - delta difference in tabulated values of x + + f array containing function values to + be interpolated; f[i] is the function + value corresponding to x[i] + ('x' refers to the independent var) + + delta difference in tabulated values of x - outputs: (packaged as columns of the coeff matrix) - coeff_b coeffs of linear terms - coeff_c coeffs of quadratic terms - coeff_d coeffs of cubic terms + outputs: (packaged as columns of the coeff matrix) + coeff_b coeffs of linear terms + coeff_c coeffs of quadratic terms + coeff_d coeffs of cubic terms spline matrix that collects b,c,d - - other parameters: - fpa derivative of function at x=a - fpb derivative of function at x=b + + other parameters: + fpa derivative of function at x=a + fpb derivative of function at x=b */ double *dl, *dd, *du; @@ -684,12 +684,12 @@ void PairLocalDensity::parse_file(char *filename) { // broadcast number of LD potentials and number of (rho,frho) pairs if (me == 0) { - // first 2 comment lines ignored + // first 2 comment lines ignored utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); // extract number of potentials and number of (frho, rho) points - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); sscanf(line, "%d %d", &nLD, &nrho); utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); } @@ -711,9 +711,9 @@ void PairLocalDensity::parse_file(char *filename) { memory->create(delta_rho, nLD,"pairLD:delta_rho"); memory->create(ftmp, nrho*nLD, "pairLD:ftmp"); - // setting up central and neighbor atom filters + // setting up central and neighbor atom filters memory->create(a, nLD, atom->ntypes+1 , "pairLD:a"); - memory->create(b, nLD, atom->ntypes+1, "pairLD:b"); + memory->create(b, nLD, atom->ntypes+1, "pairLD:b"); if (me == 0) { for (n = 1; n <= atom->ntypes; n++){ for (k = 0; k < nLD; k++) { @@ -721,14 +721,14 @@ void PairLocalDensity::parse_file(char *filename) { b[k][n] = 0; } } - } + } // read file block by block if (me == 0) { for (k = 0; k < nLD; k++) { - // parse upper and lower cut values + // parse upper and lower cut values if (fgets(line,MAXLINE,fptr)==NULL) break; sscanf(line, "%lf %lf", &lowercut[k], &uppercut[k]); @@ -743,7 +743,7 @@ void PairLocalDensity::parse_file(char *filename) { // parse neighbor atom filter utils::sfgets(FLERR,line, MAXLINE, fptr,filename,error); tmp = strtok(line, " /t/n/r/f"); - while (tmp != NULL) { + while (tmp != NULL) { b[k][atoi(tmp)] = 1; tmp = strtok(NULL, " /t/n/r/f"); } @@ -778,7 +778,7 @@ void PairLocalDensity::parse_file(char *filename) { } } - // Broadcast all parsed arrays + // Broadcast all parsed arrays MPI_Bcast(&lowercut[0], nLD, MPI_DOUBLE, 0, world); MPI_Bcast(&uppercut[0], nLD, MPI_DOUBLE, 0, world); MPI_Bcast(&lowercutsq[0], nLD, MPI_DOUBLE, 0, world); @@ -818,16 +818,16 @@ void PairLocalDensity::parse_file(char *filename) { ------------------------------------------------------------------------- */ int PairLocalDensity::pack_comm(int n, int *list, double *buf, - int /* pbc_flag */, int * /* pbc */) { + int /* pbc_flag */, int * /* pbc */) { int i,j,k; - int m; + int m; m = 0; for (i = 0; i < n; i++) { j = list[i]; for (k = 0; k < nLD; k++) { buf[m++] = fp[k][j]; - } + } } return nLD; @@ -845,7 +845,7 @@ void PairLocalDensity::unpack_comm(int n, int first, double *buf) { for (k = 0; k < nLD; k++) { fp[k][i] = buf[m++]; } - } + } } /* ---------------------------------------------------------------------- */ @@ -876,7 +876,7 @@ void PairLocalDensity::unpack_reverse_comm(int n, int *list, double *buf) { j = list[i]; for (k = 0; k < nLD; k++) { localrho[k][j] += buf[m++]; - } + } } } diff --git a/src/USER-MISC/pair_local_density.h b/src/USER-MISC/pair_local_density.h index 77aab1399b..5e37376ece 100644 --- a/src/USER-MISC/pair_local_density.h +++ b/src/USER-MISC/pair_local_density.h @@ -72,13 +72,13 @@ class PairLocalDensity : public Pair { void allocate(); - // read tabulated input file - void parse_file(char *); + // read tabulated input file + void parse_file(char *); - // convert array to spline - void array2spline(); - - // cubic spline interpolation + // convert array to spline + void array2spline(); + + // cubic spline interpolation void interpolate_cbspl(int, double, double *, double **); }; diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp index fce23c645f..66f1acf91c 100644 --- a/src/USER-OMP/reaxc_init_md_omp.cpp +++ b/src/USER-OMP/reaxc_init_md_omp.cpp @@ -46,8 +46,8 @@ extern int Init_Workspace(reax_system*, control_params*, storage*, char*); /* ---------------------------------------------------------------------- */ int Init_ListsOMP(reax_system *system, control_params *control, - simulation_data * /* data */, storage * /* workspace */, - reax_list **lists, mpi_datatypes * /* mpi_data */, char * /* msg */) + simulation_data * /* data */, storage * /* workspace */, + reax_list **lists, mpi_datatypes * /* mpi_data */, char * /* msg */) { int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop; int *hb_top, *bond_top; diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp index e3a6645fc2..a44c7d5cbd 100644 --- a/src/USER-REAXC/reaxc_ffield.cpp +++ b/src/USER-REAXC/reaxc_ffield.cpp @@ -154,7 +154,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, /* Sanity checks */ if (c == 2 && !lgflag) - control->error_ptr->all(FLERR, "Force field file requires using 'lgvdw yes'"); + control->error_ptr->all(FLERR, "Force field file requires using 'lgvdw yes'"); if (c < 9) { snprintf (errmsg, 1024, "Missing parameter(s) in line %s", s); diff --git a/src/force.cpp b/src/force.cpp index cc121a5f80..63d1fcbe31 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -204,17 +204,17 @@ void Force::init() if (!bond && (atom->nbonds > 0)) { error->warning(FLERR,"Bonds are defined but no bond style is set"); if ((special_lj[1] != 1.0) || (special_coul[1] != 1.0)) - error->warning(FLERR,"Likewise 1-2 special neighbor interactions != 1.0"); + error->warning(FLERR,"Likewise 1-2 special neighbor interactions != 1.0"); } if (!angle && (atom->nangles > 0)) { error->warning(FLERR,"Angles are defined but no angle style is set"); if ((special_lj[2] != 1.0) || (special_coul[2] != 1.0)) - error->warning(FLERR,"Likewise 1-3 special neighbor interactions != 1.0"); + error->warning(FLERR,"Likewise 1-3 special neighbor interactions != 1.0"); } if (!dihedral && (atom->ndihedrals > 0)) { error->warning(FLERR,"Dihedrals are defined but no dihedral style is set"); if ((special_lj[3] != 1.0) || (special_coul[3] != 1.0)) - error->warning(FLERR,"Likewise 1-4 special neighbor interactions != 1.0"); + error->warning(FLERR,"Likewise 1-4 special neighbor interactions != 1.0"); } if (!improper && (atom->nimpropers > 0)) error->warning(FLERR,"Impropers are defined but no improper style is set"); diff --git a/src/min.h b/src/min.h index 61f9ce0bda..6f3e10d048 100644 --- a/src/min.h +++ b/src/min.h @@ -64,11 +64,11 @@ class Min : protected Pointers { int virial_style; // compute virial explicitly or implicitly int external_force_clear; // clear forces locally or externally - double dmax; // max dist to move any atom in one step - int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero - // 3 = spin_cubic, 4 = spin_none + double dmax; // max dist to move any atom in one step + int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero + // 3 = spin_cubic, 4 = spin_none - int normstyle; // TWO, MAX or INF flag for force norm evaluation + int normstyle; // TWO, MAX or INF flag for force norm evaluation int nelist_global,nelist_atom; // # of PE,virial computes to check int nvlist_global,nvlist_atom; diff --git a/src/min_cg.cpp b/src/min_cg.cpp index 80dde25f51..7b7046ea00 100644 --- a/src/min_cg.cpp +++ b/src/min_cg.cpp @@ -100,7 +100,7 @@ int MinCG::iterate(int maxiter) for (i = 0; i < n; i++) { dot[0] += fatom[i]*fatom[i]; dot[1] += fatom[i]*gatom[i]; - fmax = MAX(fmax,fatom[i]*fatom[i]); + fmax = MAX(fmax,fatom[i]*fatom[i]); } } MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world); @@ -111,13 +111,13 @@ int MinCG::iterate(int maxiter) } fmax = 0.0; - if (normstyle == MAX) { // max force norm + if (normstyle == MAX) { // max force norm fmax = fnorm_max(); if (fmax < update->ftol*update->ftol) return FTOL; - } else if (normstyle == INF) { // infinite force norm + } else if (normstyle == INF) { // infinite force norm fmax = fnorm_inf(); if (fmax < update->ftol*update->ftol) return FTOL; - } else if (normstyle == TWO) { // Euclidean force 2-norm + } else if (normstyle == TWO) { // Euclidean force 2-norm if (dotall[0] < update->ftol*update->ftol) return FTOL; } else error->all(FLERR,"Illegal min_modify command"); diff --git a/src/min_fire.cpp b/src/min_fire.cpp index b4b0f14534..3449f431c9 100644 --- a/src/min_fire.cpp +++ b/src/min_fire.cpp @@ -251,9 +251,9 @@ int MinFire::iterate(int maxiter) // sync across replicas if running multi-replica minimization if (update->ftol > 0.0) { - if (normstyle == MAX) fdotf = fnorm_max(); // max force norm - else if (normstyle == INF) fdotf = fnorm_inf(); // inf force norm - else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm + if (normstyle == MAX) fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) fdotf = fnorm_inf(); // inf force norm + else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm else error->all(FLERR,"Illegal min_modify command"); if (update->multireplica == 0) { if (fdotf < update->ftol*update->ftol) return FTOL; diff --git a/src/min_sd.cpp b/src/min_sd.cpp index 627a3b3cf3..b89682ab5c 100644 --- a/src/min_sd.cpp +++ b/src/min_sd.cpp @@ -78,9 +78,9 @@ int MinSD::iterate(int maxiter) // force tolerance criterion - if (normstyle == MAX) fdotf = fnorm_max(); // max force norm - else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm - else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm + if (normstyle == MAX) fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm + else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm else error->all(FLERR,"Illegal min_modify command"); if (fdotf < update->ftol*update->ftol) return FTOL; -- GitLab From b6b022b6107eeb06edcb9c0937e8e4691526ae84 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 3 Nov 2019 11:03:39 -0500 Subject: [PATCH 474/487] whitespace cleanup: remove trailing blanks --- src/CLASS2/pair_lj_class2_coul_long.cpp | 20 +- src/CLASS2/pair_lj_class2_coul_long.h | 2 +- src/KOKKOS/comm_kokkos.cpp | 2 +- src/KOKKOS/domain_kokkos.cpp | 6 +- src/KOKKOS/kokkos.cpp | 2 +- src/KOKKOS/npair_kokkos.cpp | 2 +- src/KOKKOS/pair_kokkos.h | 4 +- src/KOKKOS/pair_snap_kokkos_impl.h | 16 +- src/KOKKOS/sna_kokkos.h | 2 +- src/KOKKOS/sna_kokkos_impl.h | 30 +-- src/KSPACE/ewald_dipole.cpp | 22 +- src/KSPACE/ewald_dipole_spin.cpp | 26 +- src/KSPACE/ewald_dipole_spin.h | 6 +- src/KSPACE/pppm_dipole.cpp | 16 +- src/KSPACE/pppm_dipole.h | 2 +- src/KSPACE/pppm_dipole_spin.cpp | 8 +- src/KSPACE/pppm_dipole_spin.h | 4 +- src/MANYBODY/pair_airebo.cpp | 8 +- src/RIGID/rigid_const.h | 2 +- src/SNAP/pair_snap.cpp | 4 +- src/SNAP/sna.cpp | 40 +-- src/SNAP/sna.h | 4 +- src/SPIN/atom_vec_spin.h | 2 +- src/SPIN/fix_nve_spin.cpp | 2 +- src/SPIN/fix_precession_spin.cpp | 10 +- src/SPIN/fix_precession_spin.h | 4 +- src/SPIN/fix_setforce_spin.cpp | 2 +- src/SPIN/fix_setforce_spin.h | 2 +- src/SPIN/min_spin_cg.cpp | 26 +- src/SPIN/min_spin_lbfgs.cpp | 16 +- src/SPIN/pair_spin.cpp | 2 +- src/SPIN/pair_spin_dipole_cut.cpp | 88 +++---- src/SPIN/pair_spin_dipole_cut.h | 12 +- src/SPIN/pair_spin_dipole_long.cpp | 86 +++---- src/SPIN/pair_spin_dipole_long.h | 12 +- src/USER-CGDNA/pair_oxdna2_excv.cpp | 2 +- src/USER-CGDNA/pair_oxdna_coaxstk.cpp | 2 +- src/USER-CGDNA/pair_oxdna_excv.cpp | 2 +- src/USER-CGDNA/pair_oxdna_hbond.cpp | 2 +- src/USER-CGDNA/pair_oxdna_stk.cpp | 4 +- src/USER-MEAMC/meam_setup_done.cpp | 2 +- src/USER-MISC/compute_gyration_shape.cpp | 2 +- src/USER-MISC/compute_hma.cpp | 58 ++--- src/USER-MISC/compute_hma.h | 2 +- src/USER-MISC/pair_cosine_squared.cpp | 6 +- src/USER-MISC/pair_extep.cpp | 2 +- src/USER-MISC/pair_ilp_graphene_hbn.cpp | 4 +- src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 6 +- src/USER-MISC/pair_local_density.cpp | 230 +++++++++--------- src/USER-MISC/pair_local_density.h | 22 +- src/USER-MOLFILE/reader_molfile.cpp | 2 +- src/USER-PHONON/dynamical_matrix.cpp | 2 +- src/USER-PLUMED/fix_plumed.cpp | 2 +- src/USER-REAXC/reaxc_ffield.cpp | 2 +- .../pair_lj_switch3_coulgauss_long.cpp | 6 +- .../pair_mm3_switch3_coulgauss_long.cpp | 6 +- src/comm.cpp | 2 +- src/compute_bond_local.cpp | 2 +- src/compute_orientorder_atom.cpp | 10 +- src/fix_neigh_history.cpp | 4 +- src/input.h | 2 +- src/lammps.cpp | 2 +- src/min.cpp | 2 +- src/min.h | 6 +- src/min_cg.cpp | 4 +- src/neighbor.cpp | 6 +- src/read_data.cpp | 2 +- src/read_dump.cpp | 2 +- src/reader_native.cpp | 2 +- 69 files changed, 452 insertions(+), 452 deletions(-) diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index c2b127fa58..1544232e49 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -664,19 +664,19 @@ void PairLJClass2CoulLong::init_style() if (!atom->q_flag) error->all(FLERR, "Pair style lj/class2/coul/long requires atom attribute q"); - + // request regular or rRESPA neighbor list - + int irequest; int respa = 0; - + if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) { if (((Respa *) update->integrate)->level_inner >= 0) respa = 1; if (((Respa *) update->integrate)->level_middle >= 0) respa = 2; } - + irequest = neighbor->request(this,instance_me); - + if (respa >= 1) { neighbor->requests[irequest]->respaouter = 1; neighbor->requests[irequest]->respainner = 1; @@ -684,13 +684,13 @@ void PairLJClass2CoulLong::init_style() if (respa == 2) neighbor->requests[irequest]->respamiddle = 1; cut_coulsq = cut_coul * cut_coul; - + // set rRESPA cutoffs - + if (strstr(update->integrate_style,"respa") && ((Respa *) update->integrate)->level_inner >= 0) cut_respa = ((Respa *) update->integrate)->cutoff; - else cut_respa = NULL; + else cut_respa = NULL; // insure use of KSpace long-range solver, set g_ewald @@ -739,9 +739,9 @@ double PairLJClass2CoulLong::init_one(int i, int j) lj3[j][i] = lj3[i][j]; lj4[j][i] = lj4[i][j]; offset[j][i] = offset[i][j]; - + // check interior rRESPA cutoff - + if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3]) error->all(FLERR,"Pair cutoff < Respa interior cutoff"); diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h index 50d7092541..7b68382295 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.h +++ b/src/CLASS2/pair_lj_class2_coul_long.h @@ -40,7 +40,7 @@ class PairLJClass2CoulLong : public Pair { void write_data(FILE *); void write_data_all(FILE *); double single(int, int, int, int, double, double, double, double &); - + void compute_inner(); void compute_middle(); void compute_outer(int, int); diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index d0bd978ae7..774d7040cc 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -210,7 +210,7 @@ void CommKokkos::forward_comm_device(int dummy) MPI_Send(k_buf_send.view().data(), n,MPI_DOUBLE,sendproc[iswap],0,world); } - + if (size_forward_recv[iswap]) { MPI_Wait(&request,MPI_STATUS_IGNORE); atomKK->modified(ExecutionSpaceFromDevice:: diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp index 4cf3e6ab52..cb4eaddfec 100644 --- a/src/KOKKOS/domain_kokkos.cpp +++ b/src/KOKKOS/domain_kokkos.cpp @@ -340,11 +340,11 @@ struct DomainPBCFunctor { void DomainKokkos::pbc() { - + if (lmp->kokkos->exchange_comm_classic) { - + // reduce GPU data movement - + atomKK->sync(Host,X_MASK|V_MASK|MASK_MASK|IMAGE_MASK); Domain::pbc(); atomKK->modified(Host,X_MASK|V_MASK|MASK_MASK|IMAGE_MASK); diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index 18dff991b2..720dd3b3b2 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -187,7 +187,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) binsize = 0.0; #ifdef KOKKOS_ENABLE_CUDA - cuda_aware_flag = 1; + cuda_aware_flag = 1; #else cuda_aware_flag = 0; #endif diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index 5470001967..dc0efbc193 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -101,7 +101,7 @@ void NPairKokkos::copy_stencil_info() // copy stencil to device as it may have changed int maxstencil = ns->get_maxstencil(); - + if (maxstencil > k_stencil.extent(0)) k_stencil = DAT::tdual_int_1d("neighlist:stencil",maxstencil); for (int k = 0; k < maxstencil; k++) diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index 9ca5d9578d..52a05b3991 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -293,7 +293,7 @@ struct PairComputeFunctor { const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) { - + const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); ftmp.x += delx*fpair; @@ -412,7 +412,7 @@ struct PairComputeFunctor { const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) { - + const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); fev_tmp.f[0] += delx*fpair; diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 02c8554fa5..ef01ec5ea3 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -584,7 +584,7 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeDeidrj,const type const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size()); const int ninside = d_ninside(ii); if (jj >= ninside) return; - + my_sna.compute_deidrj(team,ii,jj); } @@ -619,9 +619,9 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeForce(ev,i,j, @@ -630,7 +630,7 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeForce::operator() (TagPairSNAPComputeForce::build_indexlist() for(int j1 = 0; j1 <= twojmax; j1++) for(int j2 = 0; j2 <= j1; j2++) for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - h_idxcg_block(j1,j2,j) = idxcg_count; + h_idxcg_block(j1,j2,j) = idxcg_count; for (int m1 = 0; m1 <= j1; m1++) for (int m2 = 0; m2 <= j2; m2++) idxcg_count++; @@ -98,9 +98,9 @@ void SNAKokkos::build_indexlist() auto h_idxu_block = Kokkos::create_mirror_view(idxu_block); int idxu_count = 0; - + for(int j = 0; j <= twojmax; j++) { - h_idxu_block[j] = idxu_count; + h_idxu_block[j] = idxu_count; for(int mb = 0; mb <= j; mb++) for(int ma = 0; ma <= j; ma++) idxu_count++; @@ -110,16 +110,16 @@ void SNAKokkos::build_indexlist() // index list for beta and B - int idxb_count = 0; + int idxb_count = 0; for(int j1 = 0; j1 <= twojmax; j1++) for(int j2 = 0; j2 <= j1; j2++) for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) if (j >= j1) idxb_count++; - + idxb_max = idxb_count; idxb = Kokkos::View("SNAKokkos::idxb",idxb_max); auto h_idxb = Kokkos::create_mirror_view(idxb); - + idxb_count = 0; for(int j1 = 0; j1 <= twojmax; j1++) for(int j2 = 0; j2 <= j1; j2++) @@ -142,7 +142,7 @@ void SNAKokkos::build_indexlist() for(int j2 = 0; j2 <= j1; j2++) for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { if (j >= j1) { - h_idxb_block(j1,j2,j) = idxb_count; + h_idxb_block(j1,j2,j) = idxb_count; idxb_count++; } } @@ -158,19 +158,19 @@ void SNAKokkos::build_indexlist() for (int mb = 0; 2*mb <= j; mb++) for (int ma = 0; ma <= j; ma++) idxz_count++; - + idxz_max = idxz_count; idxz = Kokkos::View("SNAKokkos::idxz",idxz_max); auto h_idxz = Kokkos::create_mirror_view(idxz); idxz_block = Kokkos::View("SNAKokkos::idxz_block", jdim,jdim,jdim); auto h_idxz_block = Kokkos::create_mirror_view(idxz_block); - + idxz_count = 0; for(int j1 = 0; j1 <= twojmax; j1++) for(int j2 = 0; j2 <= j1; j2++) for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - h_idxz_block(j1,j2,j) = idxz_count; + h_idxz_block(j1,j2,j) = idxz_count; // find right beta(ii,jjb) entry // multiply and divide by j+1 factors @@ -226,7 +226,7 @@ void SNAKokkos::grow_rij(int newnatom, int newnmax) blist = t_sna_2d("sna:blist",natom,idxb_max); ulisttot = t_sna_2c("sna:ulisttot",natom,idxu_max); - if (!Kokkos::Impl::is_same::value) + if (!Kokkos::Impl::is_same::value) ulisttot_lr = t_sna_2c_lr("sna:ulisttot_lr",natom,idxu_max); zlist = t_sna_2c("sna:zlist",natom,idxz_max); @@ -306,7 +306,7 @@ void SNAKokkos::compute_zi(const int& iter) const double* cgblock = cglist.data() + idxcg_block(j1,j2,j); - zlist(iatom,jjz).re = 0.0; + zlist(iatom,jjz).re = 0.0; zlist(iatom,jjz).im = 0.0; int jju1 = idxu_block[j1] + (j1+1)*mb1min; @@ -419,7 +419,7 @@ void SNAKokkos::compute_yi(int iter, if (j1 == j) { if (j2 == j) betaj = 3*beta(iatom,jjb); else betaj = 2*beta(iatom,jjb); - } else betaj = beta(iatom,jjb); + } else betaj = beta(iatom,jjb); } else if (j >= j2) { const int jjb = idxb_block(j,j2,j1); if (j2 == j) betaj = 2*beta(iatom,jjb)*(j1+1)/(j+1.0); @@ -1176,7 +1176,7 @@ void SNAKokkos::init_clebsch_gordan() factorial((j + cc2) / 2) * factorial((j - cc2) / 2) * (j + 1)); - + h_cglist[idxcg_count] = sum * dcg * sfaccg; idxcg_count++; } @@ -1278,7 +1278,7 @@ double SNAKokkos::memory_usage() if (!Kokkos::Impl::is_same::value) bytes += natom * idxu_max * sizeof(double) * 2; // ulisttot_lr bytes += natom * idxu_max * 3 * sizeof(double) * 2; // dulist - + bytes += natom * idxz_max * sizeof(double) * 2; // zlist bytes += natom * idxb_max * sizeof(double); // blist bytes += natom * idxu_max * sizeof(double) * 2; // ylist diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp index a003ce91fd..1939742bfc 100644 --- a/src/KSPACE/ewald_dipole.cpp +++ b/src/KSPACE/ewald_dipole.cpp @@ -167,7 +167,7 @@ void EwaldDipole::init() NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2); if (g_ewald_new > 0.0) g_ewald = g_ewald_new; else error->warning(FLERR,"Ewald/disp Newton solver failed, " - "using old method to estimate g_ewald"); + "using old method to estimate g_ewald"); } // setup EwaldDipole coefficients so can print stats @@ -246,7 +246,7 @@ void EwaldDipole::setup() double err; kxmax = 1; kymax = 1; - kzmax = 1; + kzmax = 1; // set kmax in 3 directions to respect accuracy @@ -462,7 +462,7 @@ void EwaldDipole::compute(int eflag, int vflag) vc[k][4] += vcik[4] = -(partial_peratom * mu[i][0] * eg[k][2]); vc[k][5] += vcik[5] = -(partial_peratom * mu[i][1] * eg[k][2]); - // taking re-part of struct_fact x exp(i*k*ri) + // taking re-part of struct_fact x exp(i*k*ri) // (for per-atom energy and virial calc.) if (evflag_atom) { @@ -653,12 +653,12 @@ void EwaldDipole::eik_dot_r() muz = mu[i][2]; // dir 1: (0,l,m) - mudotk = (muy*l*unitk[1] + muz*m*unitk[2]); + mudotk = (muy*l*unitk[1] + muz*m*unitk[2]); cstr1 += mudotk*(cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]); sstr1 += mudotk*(sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]); // dir 2: (0,l,-m) - mudotk = (muy*l*unitk[1] - muz*m*unitk[2]); + mudotk = (muy*l*unitk[1] - muz*m*unitk[2]); cstr2 += mudotk*(cs[l][1][i]*cs[m][2][i]+sn[l][1][i]*sn[m][2][i]); sstr2 += mudotk*(sn[l][1][i]*cs[m][2][i]-cs[l][1][i]*sn[m][2][i]); } @@ -685,12 +685,12 @@ void EwaldDipole::eik_dot_r() muz = mu[i][2]; // dir 1: (k,0,m) - mudotk = (mux*k*unitk[0] + muz*m*unitk[2]); + mudotk = (mux*k*unitk[0] + muz*m*unitk[2]); cstr1 += mudotk*(cs[k][0][i]*cs[m][2][i]-sn[k][0][i]*sn[m][2][i]); sstr1 += mudotk*(sn[k][0][i]*cs[m][2][i]+cs[k][0][i]*sn[m][2][i]); // dir 2: (k,0,-m) - mudotk = (mux*k*unitk[0] - muz*m*unitk[2]); + mudotk = (mux*k*unitk[0] - muz*m*unitk[2]); cstr2 += mudotk*(cs[k][0][i]*cs[m][2][i]+sn[k][0][i]*sn[m][2][i]); sstr2 += mudotk*(sn[k][0][i]*cs[m][2][i]-cs[k][0][i]*sn[m][2][i]); } @@ -724,28 +724,28 @@ void EwaldDipole::eik_dot_r() muz = mu[i][2]; // dir 1: (k,l,m) - mudotk = (mux*k*unitk[0] + muy*l*unitk[1] + muz*m*unitk[2]); + mudotk = (mux*k*unitk[0] + muy*l*unitk[1] + muz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; cstr1 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); sstr1 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm); // dir 2: (k,-l,m) - mudotk = (mux*k*unitk[0] - muy*l*unitk[1] + muz*m*unitk[2]); + mudotk = (mux*k*unitk[0] - muy*l*unitk[1] + muz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; cstr2 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); sstr2 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm); // dir 3: (k,l,-m) - mudotk = (mux*k*unitk[0] + muy*l*unitk[1] - muz*m*unitk[2]); + mudotk = (mux*k*unitk[0] + muy*l*unitk[1] - muz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; cstr3 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); sstr3 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm); // dir 4: (k,-l,-m) - mudotk = (mux*k*unitk[0] - muy*l*unitk[1] - muz*m*unitk[2]); + mudotk = (mux*k*unitk[0] - muy*l*unitk[1] - muz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; cstr4 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp index 531f4cdec5..82832f6e4c 100644 --- a/src/KSPACE/ewald_dipole_spin.cpp +++ b/src/KSPACE/ewald_dipole_spin.cpp @@ -36,7 +36,7 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -EwaldDipoleSpin::EwaldDipoleSpin(LAMMPS *lmp) : +EwaldDipoleSpin::EwaldDipoleSpin(LAMMPS *lmp) : EwaldDipole(lmp) { dipoleflag = 0; @@ -157,7 +157,7 @@ void EwaldDipoleSpin::init() NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2); if (g_ewald_new > 0.0) g_ewald = g_ewald_new; else error->warning(FLERR,"Ewald/disp Newton solver failed, " - "using old method to estimate g_ewald"); + "using old method to estimate g_ewald"); } // setup EwaldDipoleSpin coefficients so can print stats @@ -236,7 +236,7 @@ void EwaldDipoleSpin::setup() double err; kxmax = 1; kymax = 1; - kzmax = 1; + kzmax = 1; // set kmax in 3 directions to respect accuracy @@ -440,7 +440,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag) vc[k][4] += vcik[4] = -(partial_peratom * spx * eg[k][2]); vc[k][5] += vcik[5] = -(partial_peratom * spy * eg[k][2]); - // taking re-part of struct_fact x exp(i*k*ri) + // taking re-part of struct_fact x exp(i*k*ri) // (for per-atom energy and virial calc.) if (evflag_atom) { @@ -639,12 +639,12 @@ void EwaldDipoleSpin::eik_dot_r() spz = sp[i][2]*sp[i][3]; // dir 1: (0,l,m) - mudotk = (spy*l*unitk[1] + spz*m*unitk[2]); + mudotk = (spy*l*unitk[1] + spz*m*unitk[2]); cstr1 += mudotk*(cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]); sstr1 += mudotk*(sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]); // dir 2: (0,l,-m) - mudotk = (spy*l*unitk[1] - spz*m*unitk[2]); + mudotk = (spy*l*unitk[1] - spz*m*unitk[2]); cstr2 += mudotk*(cs[l][1][i]*cs[m][2][i]+sn[l][1][i]*sn[m][2][i]); sstr2 += mudotk*(sn[l][1][i]*cs[m][2][i]-cs[l][1][i]*sn[m][2][i]); } @@ -671,12 +671,12 @@ void EwaldDipoleSpin::eik_dot_r() spz = sp[i][2]*sp[i][3]; // dir 1: (k,0,m) - mudotk = (spx*k*unitk[0] + spz*m*unitk[2]); + mudotk = (spx*k*unitk[0] + spz*m*unitk[2]); cstr1 += mudotk*(cs[k][0][i]*cs[m][2][i]-sn[k][0][i]*sn[m][2][i]); sstr1 += mudotk*(sn[k][0][i]*cs[m][2][i]+cs[k][0][i]*sn[m][2][i]); // dir 2: (k,0,-m) - mudotk = (spx*k*unitk[0] - spz*m*unitk[2]); + mudotk = (spx*k*unitk[0] - spz*m*unitk[2]); cstr2 += mudotk*(cs[k][0][i]*cs[m][2][i]+sn[k][0][i]*sn[m][2][i]); sstr2 += mudotk*(sn[k][0][i]*cs[m][2][i]-cs[k][0][i]*sn[m][2][i]); } @@ -710,28 +710,28 @@ void EwaldDipoleSpin::eik_dot_r() spz = sp[i][2]*sp[i][3]; // dir 1: (k,l,m) - mudotk = (spx*k*unitk[0] + spy*l*unitk[1] + spz*m*unitk[2]); + mudotk = (spx*k*unitk[0] + spy*l*unitk[1] + spz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; cstr1 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); sstr1 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm); // dir 2: (k,-l,m) - mudotk = (spx*k*unitk[0] - spy*l*unitk[1] + spz*m*unitk[2]); + mudotk = (spx*k*unitk[0] - spy*l*unitk[1] + spz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]; cstr2 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); sstr2 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm); // dir 3: (k,l,-m) - mudotk = (spx*k*unitk[0] + spy*l*unitk[1] - spz*m*unitk[2]); + mudotk = (spx*k*unitk[0] + spy*l*unitk[1] - spz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]; slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; cstr3 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); sstr3 += mudotk*(sn[k][0][i]*clpm + cs[k][0][i]*slpm); // dir 4: (k,-l,-m) - mudotk = (spx*k*unitk[0] - spy*l*unitk[1] - spz*m*unitk[2]); + mudotk = (spx*k*unitk[0] - spy*l*unitk[1] - spz*m*unitk[2]); clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]; slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]; cstr4 += mudotk*(cs[k][0][i]*clpm - sn[k][0][i]*slpm); @@ -768,7 +768,7 @@ void EwaldDipoleSpin::slabcorr() double spz; int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { spz = sp[i][2]*sp[i][3]; spin += spz; } diff --git a/src/KSPACE/ewald_dipole_spin.h b/src/KSPACE/ewald_dipole_spin.h index 20852c08c1..32c7ddb5f1 100644 --- a/src/KSPACE/ewald_dipole_spin.h +++ b/src/KSPACE/ewald_dipole_spin.h @@ -33,13 +33,13 @@ class EwaldDipoleSpin : public EwaldDipole { void compute(int, int); protected: - double hbar; // reduced Planck's constant - double mub; // Bohr's magneton + double hbar; // reduced Planck's constant + double mub; // Bohr's magneton double mu_0; // vacuum permeability double mub2mu0; // prefactor for mech force double mub2mu0hbinv; // prefactor for mag force - void spsum_musq(); + void spsum_musq(); virtual void eik_dot_r(); void slabcorr(); diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index 5d69ca27b6..40d0c1ac73 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -58,19 +58,19 @@ enum{FORWARD_MU,FORWARD_MU_PERATOM}; /* ---------------------------------------------------------------------- */ PPPMDipole::PPPMDipole(LAMMPS *lmp) : PPPM(lmp), - densityx_brick_dipole(NULL), densityy_brick_dipole(NULL), + densityx_brick_dipole(NULL), densityy_brick_dipole(NULL), densityz_brick_dipole(NULL), vdxx_brick_dipole(NULL), vdyy_brick_dipole(NULL), vdzz_brick_dipole(NULL), vdxy_brick_dipole(NULL), vdxz_brick_dipole(NULL), vdyz_brick_dipole(NULL), ux_brick_dipole(NULL), uy_brick_dipole(NULL), uz_brick_dipole(NULL), v0x_brick_dipole(NULL), v1x_brick_dipole(NULL), - v2x_brick_dipole(NULL), v3x_brick_dipole(NULL), v4x_brick_dipole(NULL), - v5x_brick_dipole(NULL), v0y_brick_dipole(NULL), v1y_brick_dipole(NULL), - v2y_brick_dipole(NULL), v3y_brick_dipole(NULL), v4y_brick_dipole(NULL), - v5y_brick_dipole(NULL), v0z_brick_dipole(NULL), v1z_brick_dipole(NULL), - v2z_brick_dipole(NULL), v3z_brick_dipole(NULL), v4z_brick_dipole(NULL), - v5z_brick_dipole(NULL), work3(NULL), work4(NULL), - densityx_fft_dipole(NULL), densityy_fft_dipole(NULL), + v2x_brick_dipole(NULL), v3x_brick_dipole(NULL), v4x_brick_dipole(NULL), + v5x_brick_dipole(NULL), v0y_brick_dipole(NULL), v1y_brick_dipole(NULL), + v2y_brick_dipole(NULL), v3y_brick_dipole(NULL), v4y_brick_dipole(NULL), + v5y_brick_dipole(NULL), v0z_brick_dipole(NULL), v1z_brick_dipole(NULL), + v2z_brick_dipole(NULL), v3z_brick_dipole(NULL), v4z_brick_dipole(NULL), + v5z_brick_dipole(NULL), work3(NULL), work4(NULL), + densityx_fft_dipole(NULL), densityy_fft_dipole(NULL), densityz_fft_dipole(NULL) { dipoleflag = 1; diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h index d06919644b..a767f8b4c2 100644 --- a/src/KSPACE/pppm_dipole.h +++ b/src/KSPACE/pppm_dipole.h @@ -38,7 +38,7 @@ class PPPMDipole : public PPPM { protected: void set_grid_global(); - double newton_raphson_f(); + double newton_raphson_f(); void allocate(); void allocate_peratom(); diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index 38757ced21..7f7745eb3e 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -52,7 +52,7 @@ enum{FORWARD_MU,FORWARD_MU_PERATOM}; /* ---------------------------------------------------------------------- */ -PPPMDipoleSpin::PPPMDipoleSpin(LAMMPS *lmp) : +PPPMDipoleSpin::PPPMDipoleSpin(LAMMPS *lmp) : PPPMDipole(lmp) { dipoleflag = 0; @@ -147,7 +147,7 @@ void PPPMDipoleSpin::init() // kspace TIP4P not yet supported // qdist = offset only for TIP4P fictitious charge - qdist = 0.0; + qdist = 0.0; if (tip4pflag) error->all(FLERR,"Cannot yet use TIP4P with PPPMDipoleSpin"); @@ -668,7 +668,7 @@ void PPPMDipoleSpin::slabcorr() double spz; int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { spz = sp[i][2]*sp[i][3]; spin += spz; } @@ -729,7 +729,7 @@ void PPPMDipoleSpin::spsum_spsq() spsqsum_local += spx*spx + spy*spy + spz*spz; } - // store results into pppm_dipole quantities + // store results into pppm_dipole quantities MPI_Allreduce(&spsum_local,&musum,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&spsqsum_local,&musqsum,1,MPI_DOUBLE,MPI_SUM,world); diff --git a/src/KSPACE/pppm_dipole_spin.h b/src/KSPACE/pppm_dipole_spin.h index 2b4a989d5c..fe88fc75ce 100644 --- a/src/KSPACE/pppm_dipole_spin.h +++ b/src/KSPACE/pppm_dipole_spin.h @@ -32,8 +32,8 @@ class PPPMDipoleSpin : public PPPMDipole { void compute(int, int); protected: - double hbar; // reduced Planck's constant - double mub; // Bohr's magneton + double hbar; // reduced Planck's constant + double mub; // Bohr's magneton double mu_0; // vacuum permeability double mub2mu0; // prefactor for mech force double mub2mu0hbinv; // prefactor for mag force diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 7cdffa7ea9..1d9dd18887 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -3638,9 +3638,9 @@ void PairAIREBO::read_file(char *filename) utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); if (1 != sscanf(s,"%lg",&reqM_HH)) ++cerror; } - + } - + // check for errors parsing global parameters MPI_Bcast(&cerror,1,MPI_INT,0,world); @@ -3654,7 +3654,7 @@ void PairAIREBO::read_file(char *filename) cerror = numpar = 0; if (me == 0) { - + // gC spline utils::sfgets(FLERR,s,MAXLINE,fp,filename,error); @@ -3899,7 +3899,7 @@ void PairAIREBO::read_file(char *filename) fclose(fp); } - + // check for errors parsing spline data MPI_Bcast(&cerror,1,MPI_INT,0,world); diff --git a/src/RIGID/rigid_const.h b/src/RIGID/rigid_const.h index 14db517fcd..3aae988197 100644 --- a/src/RIGID/rigid_const.h +++ b/src/RIGID/rigid_const.h @@ -32,7 +32,7 @@ namespace LAMMPS_NS { ANGMOM = 1<<7, TORQUE = 1<<8 }; - + static const double TOLERANCE = 1.0e-6; static const double EPSILON = 1.0e-7; static const double BIG = 1.0e20; diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 133f0e414b..6f7cf54659 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -108,7 +108,7 @@ void PairSNAP::compute(int eflag, int vflag) // compute dE_i/dB_i = beta_i for all i in list - if (quadraticflag || eflag) + if (quadraticflag || eflag) compute_bispectrum(); compute_beta(); @@ -165,7 +165,7 @@ void PairSNAP::compute(int eflag, int vflag) snaptr->compute_ui(ninside); // for neighbors of I within cutoff: - // compute Fij = dEi/dRj = -dEi/dRi + // compute Fij = dEi/dRj = -dEi/dRi // add to Fi, subtract from Fj snaptr->compute_yi(beta[ii]); diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp index 9e8768c477..99834635b7 100644 --- a/src/SNAP/sna.cpp +++ b/src/SNAP/sna.cpp @@ -171,7 +171,7 @@ void SNA::build_indexlist() for(int j1 = 0; j1 <= twojmax; j1++) for(int j2 = 0; j2 <= j1; j2++) for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - idxcg_block[j1][j2][j] = idxcg_count; + idxcg_block[j1][j2][j] = idxcg_count; for (int m1 = 0; m1 <= j1; m1++) for (int m2 = 0; m2 <= j2; m2++) idxcg_count++; @@ -185,9 +185,9 @@ void SNA::build_indexlist() "sna:idxu_block"); int idxu_count = 0; - + for(int j = 0; j <= twojmax; j++) { - idxu_block[j] = idxu_count; + idxu_block[j] = idxu_count; for(int mb = 0; mb <= j; mb++) for(int ma = 0; ma <= j; ma++) idxu_count++; @@ -196,15 +196,15 @@ void SNA::build_indexlist() // index list for beta and B - int idxb_count = 0; + int idxb_count = 0; for(int j1 = 0; j1 <= twojmax; j1++) for(int j2 = 0; j2 <= j1; j2++) for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) if (j >= j1) idxb_count++; - + idxb_max = idxb_count; idxb = new SNA_BINDICES[idxb_max]; - + idxb_count = 0; for(int j1 = 0; j1 <= twojmax; j1++) for(int j2 = 0; j2 <= j1; j2++) @@ -225,7 +225,7 @@ void SNA::build_indexlist() for(int j2 = 0; j2 <= j1; j2++) for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { if (j >= j1) { - idxb_block[j1][j2][j] = idxb_count; + idxb_block[j1][j2][j] = idxb_count; idxb_count++; } } @@ -240,18 +240,18 @@ void SNA::build_indexlist() for (int mb = 0; 2*mb <= j; mb++) for (int ma = 0; ma <= j; ma++) idxz_count++; - + idxz_max = idxz_count; idxz = new SNA_ZINDICES[idxz_max]; - + memory->create(idxz_block, jdim, jdim, jdim, "sna:idxz_block"); - + idxz_count = 0; for(int j1 = 0; j1 <= twojmax; j1++) for(int j2 = 0; j2 <= j1; j2++) for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) { - idxz_block[j1][j2][j] = idxz_count; + idxz_block[j1][j2][j] = idxz_count; // find right beta[jjb] entry // multiply and divide by j+1 factors @@ -481,7 +481,7 @@ void SNA::compute_yi(const double* beta) if (j1 == j) { if (j2 == j) betaj = 3*beta[jjb]; else betaj = 2*beta[jjb]; - } else betaj = beta[jjb]; + } else betaj = beta[jjb]; } else if (j >= j2) { const int jjb = idxb_block[j][j2][j1]; if (j2 == j) betaj = 2*beta[jjb]*(j1+1)/(j+1.0); @@ -549,7 +549,7 @@ void SNA::compute_deidrj(double* dedr) double jjjmambyarray_i = ylist_i[jju]; for(int k = 0; k < 3; k++) - dedr[k] += + dedr[k] += (dudr_r[k] * jjjmambyarray_r + dudr_i[k] * jjjmambyarray_i)*0.5; jju++; @@ -588,24 +588,24 @@ void SNA::compute_bi() double sumzu = 0.0; for (int mb = 0; 2*mb < j; mb++) for (int ma = 0; ma <= j; ma++) { - sumzu += ulisttot_r[jju]*zlist_r[jjz] + + sumzu += ulisttot_r[jju]*zlist_r[jjz] + ulisttot_i[jju]*zlist_i[jjz]; jjz++; jju++; - } // end loop over ma, mb + } // end loop over ma, mb // For j even, handle middle column if (j%2 == 0) { int mb = j/2; for(int ma = 0; ma < mb; ma++) { - sumzu += ulisttot_r[jju]*zlist_r[jjz] + + sumzu += ulisttot_r[jju]*zlist_r[jjz] + ulisttot_i[jju]*zlist_i[jjz]; jjz++; jju++; } - sumzu += 0.5*(ulisttot_r[jju]*zlist_r[jjz] + + sumzu += 0.5*(ulisttot_r[jju]*zlist_r[jjz] + ulisttot_i[jju]*zlist_i[jjz]); } // end if jeven @@ -1485,7 +1485,7 @@ void SNA::init_clebsch_gordan() factorial((j - j2 + aa2) / 2 + z) * factorial((j - j1 - bb2) / 2 + z)); } - + cc2 = 2 * m - j; dcg = deltacg(j1, j2, j); sfaccg = sqrt(factorial((j1 + aa2) / 2) * @@ -1495,7 +1495,7 @@ void SNA::init_clebsch_gordan() factorial((j + cc2) / 2) * factorial((j - cc2) / 2) * (j + 1)); - + cglist[idxcg_count] = sum * dcg * sfaccg; idxcg_count++; } @@ -1519,7 +1519,7 @@ void SNA::print_clebsch_gordan() for (int j1 = 0; j1 <= twojmax; j1++) for (int j2 = 0; j2 <= j1; j2++) if (j1-j2 <= j && j1+j2 >= j && (j1+j2+j)%2 == 0) { - int idxcg_count = idxcg_block[j1][j2][j]; + int idxcg_count = idxcg_block[j1][j2][j]; for (int m1 = 0; m1 <= j1; m1++) { aa2 = 2*m1-j1; for (int m2 = 0; m2 <= j2; m2++) { diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h index 5ea65fd84b..16d3338277 100644 --- a/src/SNAP/sna.h +++ b/src/SNAP/sna.h @@ -81,8 +81,8 @@ private: int idxcg_max, idxu_max, idxz_max, idxb_max; double** rootpqarray; - double* cglist; - int*** idxcg_block; + double* cglist; + int*** idxcg_block; double* ulisttot_r, * ulisttot_i; double** ulist_r_ij, ** ulist_i_ij; diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index a31e57bb48..6ce2c9dc7d 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -68,7 +68,7 @@ class AtomVecSpin : public AtomVec { int *type,*mask; imageint *image; double **x,**v,**f; // lattice quantities - + // spin quantities double **sp; // sp[i][0-2] direction of the spin i // sp[i][3] atomic magnetic moment of the spin i diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 87546ba9da..462a359d99 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -247,7 +247,7 @@ void FixNVESpin::init() locksetforcespin = (FixSetForceSpin *) modify->fix[iforce]; } } - + // setting the sector variables/lists nsectors = 0; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 97dbe7ba6f..e1f24e36c2 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -126,7 +126,7 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lm nay *= inorm; naz *= inorm; } - + if (cubic_flag) { inorm = 1.0/sqrt(nc1x*nc1x + nc1y*nc1y + nc1z*nc1z); nc1x *= inorm; @@ -244,7 +244,7 @@ void FixPrecessionSpin::post_force(int /* vflag */) double **sp = atom->sp; const int nlocal = atom->nlocal; double spi[3], fmi[3], epreci; - + eflag = 0; eprec = 0.0; for (int i = 0; i < nlocal; i++) { @@ -317,7 +317,7 @@ double FixPrecessionSpin::compute_anisotropy_energy(double spi[3]) double energy = 0.0; double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2]; energy = Ka*scalar*scalar; - return energy; + return energy; } /* ---------------------------------------------------------------------- */ @@ -391,11 +391,11 @@ void FixPrecessionSpin::compute_cubic(double spi[3], double fmi[3]) six1 = 2.0*skx*sky2*skz2; six2 = 2.0*sky*skx2*skz2; six3 = 2.0*skz*skx2*sky2; - + sixx = k2ch*(nc1x*six1 + nc2x*six2 + nc3x*six3); sixy = k2ch*(nc1y*six1 + nc2y*six2 + nc3y*six3); sixz = k2ch*(nc1z*six1 + nc2z*six2 + nc3z*six3); - + fmi[0] += fourx + sixx; fmi[1] += foury + sixy; fmi[2] += fourz + sixz; diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 96d89e004e..6ece653ca7 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -42,7 +42,7 @@ class FixPrecessionSpin : public Fix { int zeeman_flag, aniso_flag, cubic_flag; void compute_single_precession(int, double *, double *); void compute_zeeman(int, double *); - + // uniaxial aniso calculations void compute_anisotropy(double *, double *); @@ -52,7 +52,7 @@ class FixPrecessionSpin : public Fix { void compute_cubic(double *, double *); double compute_cubic_energy(double *); - + protected: int style; // style of the magnetic precession diff --git a/src/SPIN/fix_setforce_spin.cpp b/src/SPIN/fix_setforce_spin.cpp index e36a9d260d..ec738b7522 100644 --- a/src/SPIN/fix_setforce_spin.cpp +++ b/src/SPIN/fix_setforce_spin.cpp @@ -140,7 +140,7 @@ void FixSetForceSpin::single_setforce_spin(int i, double fmi[3]) foriginal[0] = foriginal[1] = foriginal[2] = 0.0; force_flag = 0; - + // constant force if (varflag == CONSTANT) { diff --git a/src/SPIN/fix_setforce_spin.h b/src/SPIN/fix_setforce_spin.h index a836911d85..1c5ce54dd3 100644 --- a/src/SPIN/fix_setforce_spin.h +++ b/src/SPIN/fix_setforce_spin.h @@ -29,7 +29,7 @@ class FixSetForceSpin : public FixSetForce { FixSetForceSpin(class LAMMPS *, int, char **); virtual void post_force(int); void post_force_respa(int, int, int); - void single_setforce_spin(int, double *); + void single_setforce_spin(int, double *); }; } diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp index 9c8c814bc4..8815ad89db 100644 --- a/src/SPIN/min_spin_cg.cpp +++ b/src/SPIN/min_spin_cg.cpp @@ -16,8 +16,8 @@ Julien Tranchida (SNL) Please cite the related publication: - Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust - Algorithm for the Minimisation of the Energy of Spin Systems. arXiv + Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust + Algorithm for the Minimisation of the Energy of Spin Systems. arXiv preprint arXiv:1904.02669. ------------------------------------------------------------------------- */ @@ -105,7 +105,7 @@ void MinSpinCG::init() error->warning(FLERR,"Line search incompatible gneb"); // set back use_line_search to 0 if more than one replica - + if (linestyle == 3 && nreplica == 1){ use_line_search = 1; } @@ -201,10 +201,10 @@ int MinSpinCG::iterate(int maxiter) if (timer->check_timeout(niter)) return TIMEOUT; - + ntimestep = ++update->ntimestep; niter++; - + // optimize timestep accross processes / replicas // need a force calculation for timestep optimization @@ -249,7 +249,7 @@ int MinSpinCG::iterate(int maxiter) // energy tolerance criterion // only check after DELAYSTEP elapsed since velocties reset to 0 // sync across replicas if running multi-replica minimization - + if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) { if (update->multireplica == 0) { if (fabs(ecurrent-eprevious) < @@ -365,7 +365,7 @@ void MinSpinCG::calc_search_direction() MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,world); // Sum over all replicas. Good for GNEB. - + if (nreplica > 1) { g2 = g2_global * factor; g2old = g2old_global * factor; @@ -374,9 +374,9 @@ void MinSpinCG::calc_search_direction() } if (fabs(g2_global) < 1.0e-60) beta = 0.0; else beta = g2_global / g2old_global; - + // calculate conjugate direction - + for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = (beta * p_s[i] - g_cur[i]) * factor; g_old[i] = g_cur[i] * factor; @@ -401,9 +401,9 @@ void MinSpinCG::advance_spins() for (int i = 0; i < nlocal; i++) { rodrigues_rotation(p_s + 3 * i, rot_mat); - + // rotate spins - + vm3(rot_mat, sp[i], s_new); for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; } @@ -414,7 +414,7 @@ void MinSpinCG::advance_spins() (R. Murray, Z. Li, and S. Shankar Sastry, A Mathematical Introduction to Robotic Manipulation (1994), p. 28 and 30). - + upp_tr - vector x, y, z so that one calculate U = exp(A) with A= [[0, x, y], [-x, 0, z], @@ -431,7 +431,7 @@ void MinSpinCG::rodrigues_rotation(const double *upp_tr, double *out) fabs(upp_tr[2]) < 1.0e-40){ // if upp_tr is zero, return unity matrix - + for(int k = 0; k < 3; k++){ for(int m = 0; m < 3; m++){ if (m == k) out[3 * k + m] = 1.0; diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp index a1ee010f3f..7f6d7692cd 100644 --- a/src/SPIN/min_spin_lbfgs.cpp +++ b/src/SPIN/min_spin_lbfgs.cpp @@ -16,8 +16,8 @@ Julien Tranchida (SNL) Please cite the related publication: - Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust - Algorithm for the Minimisation of the Energy of Spin Systems. arXiv + Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust + Algorithm for the Minimisation of the Energy of Spin Systems. arXiv preprint arXiv:1904.02669. ------------------------------------------------------------------------- */ @@ -213,10 +213,10 @@ int MinSpinLBFGS::iterate(int maxiter) if (timer->check_timeout(niter)) return TIMEOUT; - + ntimestep = ++update->ntimestep; niter++; - + // optimize timestep accross processes / replicas // need a force calculation for timestep optimization @@ -264,7 +264,7 @@ int MinSpinLBFGS::iterate(int maxiter) // energy tolerance criterion // only check after DELAYSTEP elapsed since velocties reset to 0 // sync across replicas if running multi-replica minimization - + if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) { if (update->multireplica == 0) { if (fabs(ecurrent-eprevious) < @@ -526,9 +526,9 @@ void MinSpinLBFGS::advance_spins() for (int i = 0; i < nlocal; i++) { rodrigues_rotation(p_s + 3 * i, rot_mat); - + // rotate spins - + vm3(rot_mat, sp[i], s_new); for (int j = 0; j < 3; j++) sp[i][j] = s_new[j]; } @@ -539,7 +539,7 @@ void MinSpinLBFGS::advance_spins() (R. Murray, Z. Li, and S. Shankar Sastry, A Mathematical Introduction to Robotic Manipulation (1994), p. 28 and 30). - + upp_tr - vector x, y, z so that one calculate U = exp(A) with A= [[0, x, y], [-x, 0, z], diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index d956729e60..f167e3455c 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -82,7 +82,7 @@ void PairSpin::init_style() bool have_fix = ((modify->find_fix_by_style("^nve/spin") != -1) || (modify->find_fix_by_style("^neb/spin") != -1)); - + if (!have_fix && (comm->me == 0)) error->warning(FLERR,"Using spin pair style without nve/spin or neb/spin"); diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index bae09689de..a393fe7021 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -76,9 +76,9 @@ void PairSpinDipoleCut::settings(int narg, char **arg) PairSpin::settings(narg,arg); cut_spin_long_global = force->numeric(FLERR,arg[0]); - + // reset cutoffs that have been explicitly set - + if (allocated) { int i,j; for (i = 1; i <= atom->ntypes; i++) { @@ -99,10 +99,10 @@ void PairSpinDipoleCut::settings(int narg, char **arg) void PairSpinDipoleCut::coeff(int narg, char **arg) { if (!allocated) allocate(); - - if (narg != 3) + + if (narg != 3) error->all(FLERR,"Incorrect args in pair_style command"); - + int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); @@ -128,9 +128,9 @@ void PairSpinDipoleCut::coeff(int narg, char **arg) double PairSpinDipoleCut::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - + cut_spin_long[j][i] = cut_spin_long[i][j]; - + return cut_spin_long_global; } @@ -163,8 +163,8 @@ void *PairSpinDipoleCut::extract(const char *str, int &dim) void PairSpinDipoleCut::compute(int eflag, int vflag) { - int i,j,ii,jj,inum,jnum,itype,jtype; - int *ilist,*jlist,*numneigh,**firstneigh; + int i,j,ii,jj,inum,jnum,itype,jtype; + int *ilist,*jlist,*numneigh,**firstneigh; double rinv,r2inv,r3inv,rsq,local_cut2,evdwl,ecoul; double xi[3],rij[3],eij[3],spi[4],spj[4],fi[3],fmi[3]; @@ -172,13 +172,13 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - int *type = atom->type; - int nlocal = atom->nlocal; + int *type = atom->type; + int nlocal = atom->nlocal; int newton_pair = force->newton_pair; double **x = atom->x; double **f = atom->f; double **fm = atom->fm; - double **sp = atom->sp; + double **sp = atom->sp; inum = list->inum; ilist = list->ilist; @@ -194,9 +194,9 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) xi[1] = x[i][1]; xi[2] = x[i][2]; jlist = firstneigh[i]; - jnum = numneigh[i]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; + jnum = numneigh[i]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; spi[2] = sp[i][2]; spi[3] = sp[i][3]; itype = type[i]; @@ -206,15 +206,15 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) j &= NEIGHMASK; jtype = type[j]; - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - spj[3] = sp[j][3]; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + spj[3] = sp[j][3]; evdwl = 0.0; fi[0] = fi[1] = fi[2] = 0.0; fmi[0] = fmi[1] = fmi[2] = 0.0; - + rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; rij[2] = x[j][2] - xi[2]; @@ -229,23 +229,23 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) if (rsq < local_cut2) { r2inv = 1.0/rsq; r3inv = r2inv*rinv; - + compute_dipolar(i,j,eij,fmi,spi,spj,r3inv); if (lattice_flag) compute_dipolar_mech(i,j,eij,fi,spi,spj,r2inv); } // force accumulation - f[i][0] += fi[0]; - f[i][1] += fi[1]; + f[i][0] += fi[0]; + f[i][1] += fi[1]; f[i][2] += fi[2]; fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; f[j][2] -= fi[2]; } @@ -269,21 +269,21 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3]) { - int j,jnum,itype,jtype,ntypes; - int *jlist,*numneigh,**firstneigh; + int j,jnum,itype,jtype,ntypes; + int *jlist,*numneigh,**firstneigh; double rsq,rinv,r2inv,r3inv,local_cut2; double xi[3],rij[3],eij[3],spi[4],spj[4]; int k,locflag; - int *type = atom->type; + int *type = atom->type; double **x = atom->x; - double **sp = atom->sp; + double **sp = atom->sp; numneigh = list->numneigh; firstneigh = list->firstneigh; // check if interaction applies to type of ii - + itype = type[ii]; ntypes = atom->ntypes; locflag = 0; @@ -307,28 +307,28 @@ void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3]) // if interaction applies to type ii, // locflag = 1 and compute pair interaction - + if (locflag == 1) { xi[0] = x[ii][0]; xi[1] = x[ii][1]; xi[2] = x[ii][2]; - spi[0] = sp[ii][0]; - spi[1] = sp[ii][1]; + spi[0] = sp[ii][0]; + spi[1] = sp[ii][1]; spi[2] = sp[ii][2]; spi[3] = sp[ii][3]; jlist = firstneigh[ii]; - jnum = numneigh[ii]; - + jnum = numneigh[ii]; + for (int jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; jtype = type[j]; - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - spj[3] = sp[j][3]; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + spj[3] = sp[j][3]; rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; @@ -344,9 +344,9 @@ void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3]) if (rsq < local_cut2) { r2inv = 1.0/rsq; r3inv = r2inv*rinv; - + // compute dipolar interaction - + compute_dipolar(ii,j,eij,fmi,spi,spj,r3inv); } } @@ -357,7 +357,7 @@ void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3]) compute dipolar interaction between spins i and j ------------------------------------------------------------------------- */ -void PairSpinDipoleCut::compute_dipolar(int /* i */, int /* j */, double eij[3], +void PairSpinDipoleCut::compute_dipolar(int /* i */, int /* j */, double eij[3], double fmi[3], double spi[4], double spj[4], double r3inv) { double sjdotr; @@ -373,7 +373,7 @@ void PairSpinDipoleCut::compute_dipolar(int /* i */, int /* j */, double eij[3], } /* ---------------------------------------------------------------------- - compute the mechanical force due to the dipolar interaction between + compute the mechanical force due to the dipolar interaction between atom i and atom j ------------------------------------------------------------------------- */ @@ -387,7 +387,7 @@ void PairSpinDipoleCut::compute_dipolar_mech(int /* i */, int /* j */, double ei sisj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2]; sieij = spi[0]*eij[0] + spi[1]*eij[1] + spi[2]*eij[2]; sjeij = spj[0]*eij[0] + spj[1]*eij[1] + spj[2]*eij[2]; - + bij = sisj - 5.0*sieij*sjeij; pre = 3.0*mub2mu0*gigjri4; diff --git a/src/SPIN/pair_spin_dipole_cut.h b/src/SPIN/pair_spin_dipole_cut.h index 33f62d1633..3adceaf1c7 100644 --- a/src/SPIN/pair_spin_dipole_cut.h +++ b/src/SPIN/pair_spin_dipole_cut.h @@ -34,22 +34,22 @@ class PairSpinDipoleCut : public PairSpin { void settings(int, char **); void coeff(int, char **); double init_one(int, int); - void *extract(const char *, int &); - + void *extract(const char *, int &); + void compute(int, int); void compute_single_pair(int, double *); - void compute_dipolar(int, int, double *, double *, double *, + void compute_dipolar(int, int, double *, double *, double *, double *, double); - void compute_dipolar_mech(int, int, double *, double *, double *, + void compute_dipolar_mech(int, int, double *, double *, double *, double *, double); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - - double cut_spin_long_global; // global long cutoff distance + + double cut_spin_long_global; // global long cutoff distance protected: double hbar; // reduced Planck's constant diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index 3805eb3291..356f73a809 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -81,9 +81,9 @@ void PairSpinDipoleLong::settings(int narg, char **arg) PairSpin::settings(narg,arg); cut_spin_long_global = force->numeric(FLERR,arg[0]); - + // reset cutoffs that have been explicitly set - + if (allocated) { int i,j; for (i = 1; i <= atom->ntypes; i++) { @@ -103,10 +103,10 @@ void PairSpinDipoleLong::settings(int narg, char **arg) void PairSpinDipoleLong::coeff(int narg, char **arg) { if (!allocated) allocate(); - + if (narg != 3) error->all(FLERR,"Incorrect args in pair_style command"); - + int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); @@ -148,9 +148,9 @@ void PairSpinDipoleLong::init_style() double PairSpinDipoleLong::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - + cut_spin_long[j][i] = cut_spin_long[i][j]; - + return cut_spin_long_global; } @@ -183,7 +183,7 @@ void *PairSpinDipoleLong::extract(const char *str, int &dim) void PairSpinDipoleLong::compute(int eflag, int vflag) { - int i,j,ii,jj,inum,jnum,itype,jtype; + int i,j,ii,jj,inum,jnum,itype,jtype; double r,rinv,r2inv,rsq; double grij,expm2,t,erfc; double evdwl,ecoul; @@ -193,7 +193,7 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) double fi[3],fmi[3]; double local_cut2; double pre1,pre2,pre3; - int *ilist,*jlist,*numneigh,**firstneigh; + int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); @@ -202,9 +202,9 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; double **fm = atom->fm; - double **sp = atom->sp; - int *type = atom->type; - int nlocal = atom->nlocal; + double **sp = atom->sp; + int *type = atom->type; + int nlocal = atom->nlocal; int newton_pair = force->newton_pair; inum = list->inum; @@ -225,9 +225,9 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) xi[1] = x[i][1]; xi[2] = x[i][2]; jlist = firstneigh[i]; - jnum = numneigh[i]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; + jnum = numneigh[i]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; spi[2] = sp[i][2]; spi[3] = sp[i][3]; itype = type[i]; @@ -237,17 +237,17 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) j &= NEIGHMASK; jtype = type[j]; - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - spj[3] = sp[j][3]; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + spj[3] = sp[j][3]; evdwl = 0.0; fi[0] = fi[1] = fi[2] = 0.0; fmi[0] = fmi[1] = fmi[2] = 0.0; bij[0] = bij[1] = bij[2] = bij[3] = 0.0; - + rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; rij[2] = x[j][2] - xi[2]; @@ -279,22 +279,22 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) // force accumulation - f[i][0] += fi[0]; - f[i][1] += fi[1]; + f[i][0] += fi[0]; + f[i][1] += fi[1]; f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; f[j][2] -= fi[2]; } if (eflag) { if (rsq <= local_cut2) { - evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] + + evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]; evdwl *= hbar; } @@ -314,21 +314,21 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3]) { - int j,jj,jnum,itype,jtype,ntypes; + int j,jj,jnum,itype,jtype,ntypes; int k,locflag; - int *jlist,*numneigh,**firstneigh; + int *jlist,*numneigh,**firstneigh; double r,rinv,r2inv,rsq,grij,expm2,t,erfc; double local_cut2,pre1,pre2,pre3; double bij[4],xi[3],rij[3],eij[3],spi[4],spj[4]; - int *type = atom->type; + int *type = atom->type; double **x = atom->x; - double **sp = atom->sp; + double **sp = atom->sp; double **fm_long = atom->fm_long; numneigh = list->numneigh; firstneigh = list->firstneigh; - + // check if interaction applies to type of ii itype = type[ii]; @@ -362,16 +362,16 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3]) // computation of the exchange interaction // loop over neighbors of atom i - + xi[0] = x[ii][0]; xi[1] = x[ii][1]; xi[2] = x[ii][2]; - spi[0] = sp[ii][0]; - spi[1] = sp[ii][1]; + spi[0] = sp[ii][0]; + spi[1] = sp[ii][1]; spi[2] = sp[ii][2]; spi[3] = sp[ii][3]; jlist = firstneigh[ii]; - jnum = numneigh[ii]; + jnum = numneigh[ii]; //itype = type[i]; for (jj = 0; jj < jnum; jj++) { @@ -379,14 +379,14 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3]) j &= NEIGHMASK; jtype = type[j]; - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - spj[3] = sp[j][3]; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + spj[3] = sp[j][3]; fmi[0] = fmi[1] = fmi[2] = 0.0; bij[0] = bij[1] = bij[2] = bij[3] = 0.0; - + rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; rij[2] = x[j][2] - xi[2]; @@ -417,7 +417,7 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3]) } // adding the kspace components to fm - + fmi[0] += fm_long[ii][0]; fmi[1] += fm_long[ii][1]; fmi[2] += fm_long[ii][2]; @@ -428,7 +428,7 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3]) compute dipolar interaction between spins i and j ------------------------------------------------------------------------- */ -void PairSpinDipoleLong::compute_long(int /* i */, int /* j */, double eij[3], +void PairSpinDipoleLong::compute_long(int /* i */, int /* j */, double eij[3], double bij[4], double fmi[3], double spi[4], double spj[4]) { double sjeij,pre; @@ -447,7 +447,7 @@ void PairSpinDipoleLong::compute_long(int /* i */, int /* j */, double eij[3], } /* ---------------------------------------------------------------------- - compute the mechanical force due to the dipolar interaction between + compute the mechanical force due to the dipolar interaction between atom i and atom j ------------------------------------------------------------------------- */ diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h index 56fd4c7126..1ec30cdb93 100644 --- a/src/SPIN/pair_spin_dipole_long.h +++ b/src/SPIN/pair_spin_dipole_long.h @@ -35,22 +35,22 @@ class PairSpinDipoleLong : public PairSpin { void coeff(int, char **); void init_style(); double init_one(int, int); - void *extract(const char *, int &); - + void *extract(const char *, int &); + void compute(int, int); void compute_single_pair(int, double *); - void compute_long(int, int, double *, double *, double *, + void compute_long(int, int, double *, double *, double *, double *, double *); - void compute_long_mech(int, int, double *, double *, double *, + void compute_long_mech(int, int, double *, double *, double *, double *, double *); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - - double cut_spin_long_global; // global long cutoff distance + + double cut_spin_long_global; // global long cutoff distance protected: double hbar; // reduced Planck's constant diff --git a/src/USER-CGDNA/pair_oxdna2_excv.cpp b/src/USER-CGDNA/pair_oxdna2_excv.cpp index d8a263676f..dd0f6c9d68 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna2_excv.cpp @@ -35,7 +35,7 @@ PairOxdna2Excv::~PairOxdna2Excv() /* ---------------------------------------------------------------------- compute vector COM-excluded volume interaction sites in oxDNA2 ------------------------------------------------------------------------- */ -void PairOxdna2Excv::compute_interaction_sites(double e1[3], double e2[3], +void PairOxdna2Excv::compute_interaction_sites(double e1[3], double e2[3], double /*e3*/[3], double rs[3], double rb[3]) { double d_cs_x=-0.34, d_cs_y=+0.3408, d_cb=+0.4; diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp index f0777fcdbd..750c6c022d 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp @@ -59,7 +59,7 @@ PairOxdnaCoaxstk::~PairOxdnaCoaxstk() memory->destroy(cut_cxst_hi); memory->destroy(cut_cxst_lc); memory->destroy(cut_cxst_hc); - memory->destroy(cutsq_cxst_hc); + memory->destroy(cutsq_cxst_hc); memory->destroy(b_cxst_lo); memory->destroy(b_cxst_hi); diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp index 8506f5e3d1..e8e2fad020 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna_excv.cpp @@ -86,7 +86,7 @@ PairOxdnaExcv::~PairOxdnaExcv() /* ---------------------------------------------------------------------- compute vector COM-excluded volume interaction sites in oxDNA ------------------------------------------------------------------------- */ -void PairOxdnaExcv::compute_interaction_sites(double e1[3], double /*e2*/[3], +void PairOxdnaExcv::compute_interaction_sites(double e1[3], double /*e2*/[3], double /*e3*/[3], double rs[3], double rb[3]) { double d_cs=-0.4, d_cb=+0.4; diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp index 9e4bb1c273..26042339ea 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.cpp +++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp @@ -42,7 +42,7 @@ PairOxdnaHbond::PairOxdnaHbond(LAMMPS *lmp) : Pair(lmp) // sequence-specific base-pairing strength // A:0 C:1 G:2 T:3, 5'- [i][j] -3' - + alpha_hb[0][0] = 1.00000; alpha_hb[0][1] = 1.00000; alpha_hb[0][2] = 1.00000; diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp index 9db554366b..4d1c4a7101 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.cpp +++ b/src/USER-CGDNA/pair_oxdna_stk.cpp @@ -43,7 +43,7 @@ PairOxdnaStk::PairOxdnaStk(LAMMPS *lmp) : Pair(lmp) // sequence-specific stacking strength // A:0 C:1 G:2 T:3, 5'- [i][j] -3' - eta_st[0][0] = 1.11960; + eta_st[0][0] = 1.11960; eta_st[0][1] = 1.00852; eta_st[0][2] = 0.96950; eta_st[0][3] = 0.99632; @@ -121,7 +121,7 @@ PairOxdnaStk::~PairOxdnaStk() tally energy and virial into global and per-atom accumulators NOTE: Although this is a pair style interaction, the algorithm below - follows the virial incrementation of the bond style. This is because + follows the virial incrementation of the bond style. This is because the bond topology is used in the main compute loop. ------------------------------------------------------------------------- */ diff --git a/src/USER-MEAMC/meam_setup_done.cpp b/src/USER-MEAMC/meam_setup_done.cpp index 7000eac6ae..37bfce5873 100644 --- a/src/USER-MEAMC/meam_setup_done.cpp +++ b/src/USER-MEAMC/meam_setup_done.cpp @@ -454,7 +454,7 @@ MEAM::phi_meam(double r, int a, int b) F1 = embedding(this->A_meam[a], this->Ec_meam[a][a], rhobar1, dF); F2 = embedding(this->A_meam[b], this->Ec_meam[b][b], rhobar2, dF); - + // compute Rose function, I.16 Eu = erose(r, this->re_meam[a][b], this->alpha_meam[a][b], this->Ec_meam[a][b], this->repuls_meam[a][b], diff --git a/src/USER-MISC/compute_gyration_shape.cpp b/src/USER-MISC/compute_gyration_shape.cpp index 8c660cfb9e..aef5ef91a3 100644 --- a/src/USER-MISC/compute_gyration_shape.cpp +++ b/src/USER-MISC/compute_gyration_shape.cpp @@ -39,7 +39,7 @@ ComputeGyrationShape::ComputeGyrationShape(LAMMPS *lmp, int narg, char **arg) : extscalar = 0; extvector = 0; - // ID of compute gyration + // ID of compute gyration int n = strlen(arg[3]) + 1; id_gyration = new char[n]; strcpy(id_gyration,arg[3]); diff --git a/src/USER-MISC/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp index 56103a42b0..f552126f4f 100644 --- a/src/USER-MISC/compute_hma.cpp +++ b/src/USER-MISC/compute_hma.cpp @@ -78,21 +78,21 @@ using namespace LAMMPS_NS; ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), id_temp(NULL), deltaR(NULL) { - if (narg < 4) error->all(FLERR,"Illegal compute hma command"); + if (narg < 4) error->all(FLERR,"Illegal compute hma command"); if (igroup) error->all(FLERR,"Compute hma must use group all"); - if (strcmp(arg[3],"NULL") == 0) {error->all(FLERR,"fix ID specifying the set temperature of canonical simulation is required");} + if (strcmp(arg[3],"NULL") == 0) {error->all(FLERR,"fix ID specifying the set temperature of canonical simulation is required");} else { - int n = strlen(arg[3]) + 1; - id_temp = new char[n]; - strcpy(id_temp,arg[3]); + int n = strlen(arg[3]) + 1; + id_temp = new char[n]; + strcpy(id_temp,arg[3]); } - - create_attribute = 1; - extscalar = 1; - timeflag = 1; - // (from compute displace/atom) create a new fix STORE style - // our new fix's id (id_fix)= compute-ID + COMPUTE_STORE + create_attribute = 1; + extscalar = 1; + timeflag = 1; + + // (from compute displace/atom) create a new fix STORE style + // our new fix's id (id_fix)= compute-ID + COMPUTE_STORE // our new fix's group = same as compute group int n = strlen(id) + strlen("_COMPUTE_STORE") + 1; @@ -100,30 +100,30 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : strcpy(id_fix,id); strcat(id_fix,"_COMPUTE_STORE"); - char **newarg = new char*[6]; + char **newarg = new char*[6]; newarg[0] = id_fix; newarg[1] = group->names[igroup]; - newarg[2] = (char *) "STORE"; + newarg[2] = (char *) "STORE"; newarg[3] = (char *) "peratom"; newarg[4] = (char *) "1"; newarg[5] = (char *) "3"; - modify->add_fix(6,newarg); - fix = (FixStore *) modify->fix[modify->nfix-1]; - - delete [] newarg; + modify->add_fix(6,newarg); + fix = (FixStore *) modify->fix[modify->nfix-1]; + + delete [] newarg; // calculate xu,yu,zu for fix store array // skip if reset from restart file - if (fix->restart_reset) fix->restart_reset = 0; + if (fix->restart_reset) fix->restart_reset = 0; else { - double **xoriginal = fix->astore; + double **xoriginal = fix->astore; double **x = atom->x; imageint *image = atom->image; int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) - domain->unmap(x[i],image[i],xoriginal[i]); + domain->unmap(x[i],image[i],xoriginal[i]); } vector_flag = 1; @@ -175,7 +175,7 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) : memory->create(vector, size_vector, "hma:vector"); if (computeU>-1 || computeCv>-1) { - peflag = 1; + peflag = 1; } if (computeP>-1) { pressflag = 1; @@ -209,9 +209,9 @@ void ComputeHMA::init() { } int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->compute = 1; - neighbor->requests[irequest]->occasional = 1; + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->compute = 1; + neighbor->requests[irequest]->occasional = 1; } void ComputeHMA::init_list(int /* id */, NeighList *ptr) @@ -224,22 +224,22 @@ void ComputeHMA::setup() int dummy=0; int ifix = modify->find_fix(id_temp); if (ifix < 0) error->all(FLERR,"Could not find compute hma temperature ID"); - double * temperat = (double *) modify->fix[ifix]->extract("t_target",dummy); + double * temperat = (double *) modify->fix[ifix]->extract("t_target",dummy); if (temperat==NULL) error->all(FLERR,"Could not find compute hma temperature ID"); - finaltemp = * temperat; + finaltemp = * temperat; // set fix which stores original atom coords int ifix2 = modify->find_fix(id_fix); if (ifix2 < 0) error->all(FLERR,"Could not find hma store fix ID"); - fix = (FixStore *) modify->fix[ifix2]; + fix = (FixStore *) modify->fix[ifix2]; } /* ---------------------------------------------------------------------- */ void ComputeHMA::compute_vector() { - invoked_vector = update->ntimestep; + invoked_vector = update->ntimestep; // grow deltaR array if necessary if (comm_forward>0 && atom->nmax > nmax) { @@ -257,7 +257,7 @@ void ComputeHMA::compute_vector() int nlocal = atom->nlocal; double *h = domain->h; - double xprd = domain->xprd; + double xprd = domain->xprd; double yprd = domain->yprd; double zprd = domain->zprd; diff --git a/src/USER-MISC/compute_hma.h b/src/USER-MISC/compute_hma.h index 233e8bbe57..5fc1130c8b 100644 --- a/src/USER-MISC/compute_hma.h +++ b/src/USER-MISC/compute_hma.h @@ -64,4 +64,4 @@ class ComputeHMA : public Compute { #endif #endif - + diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index ffa8a6603c..7c0cb3372d 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -125,7 +125,7 @@ void PairCosineSquared::coeff(int narg, char **arg) { if (narg < 4 || narg > 6) error->all(FLERR, "Incorrect args for pair coefficients (too few or too many)"); - + if (!allocated) allocate(); @@ -459,7 +459,7 @@ double PairCosineSquared::single(int /* i */, int /* j */, int itype, int jtype, double &fforce) { double r, r2inv, r6inv, cosone, force, energy; - + r = sqrt(rsq); if (r <= sigma[itype][jtype]) { @@ -478,7 +478,7 @@ double PairCosineSquared::single(int /* i */, int /* j */, int itype, int jtype, } } else { cosone = cos(MY_PI*(r-sigma[itype][jtype]) / (2.0*w[itype][jtype])); - force = -(MY_PI*epsilon[itype][jtype] / (2.0*w[itype][jtype])) * + force = -(MY_PI*epsilon[itype][jtype] / (2.0*w[itype][jtype])) * sin(MY_PI*(r-sigma[itype][jtype]) / w[itype][jtype]) / r; energy = -epsilon[itype][jtype]*cosone*cosone; } diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp index 8507fd49f6..f7670d30b5 100644 --- a/src/USER-MISC/pair_extep.cpp +++ b/src/USER-MISC/pair_extep.cpp @@ -757,7 +757,7 @@ void PairExTeP::read_file(char *file) // skip line if it is a leftover from the previous section, // which can be identified by having 3 elements (instead of 2) // as first words. - + if (isupper(words[0][0]) && isupper(words[1][0]) && isupper(words[2][0])) continue; diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index 9faa350468..e998abf005 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -442,7 +442,7 @@ void PairILPGrapheneHBN::compute(int eflag, int vflag) if (vflag_fdotr) virial_fdotr_compute(); } -/* ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- van der Waals forces and energy ------------------------------------------------------------------------- */ @@ -540,7 +540,7 @@ void PairILPGrapheneHBN::calc_FvdW(int eflag, int /* vflag */) } } -/* ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- Repulsive forces and energy ------------------------------------------------------------------------- */ diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index d0d8517550..eea0b1261c 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -444,7 +444,7 @@ void PairKolmogorovCrespiFull::compute(int eflag, int vflag) if (vflag_fdotr) virial_fdotr_compute(); } -/* ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- van der Waals forces and energy ------------------------------------------------------------------------- */ @@ -540,7 +540,7 @@ void PairKolmogorovCrespiFull::calc_FvdW(int eflag, int /* vflag */) } } -/* ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- Repulsive forces and energy ------------------------------------------------------------------------- */ @@ -790,7 +790,7 @@ void PairKolmogorovCrespiFull::calc_normal() memory->create(dnormal,3,3,3,nmax,"KolmogorovCrespiFull:dnormal"); } - inum = list->inum; + inum = list->inum; ilist = list->ilist; //Calculate normals for (ii = 0; ii < inum; ii++) { diff --git a/src/USER-MISC/pair_local_density.cpp b/src/USER-MISC/pair_local_density.cpp index 1e4ad3edf6..8ad9793f98 100644 --- a/src/USER-MISC/pair_local_density.cpp +++ b/src/USER-MISC/pair_local_density.cpp @@ -61,9 +61,9 @@ static const char cite_pair_local_density[] = PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp) { restartinfo = 0; - one_coeff = 1; + one_coeff = 1; single_enable = 1; - + // stuff read from tabulated file nLD = 0; nrho = 0; @@ -81,14 +81,14 @@ PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp) lowercutsq = NULL; frho = NULL; rho = NULL; - + // splined arrays frho_spline = NULL; - + // per-atom arrays nmax = 0; fp = NULL; - localrho = NULL; + localrho = NULL; // set comm size needed by this pair comm_forward = 1; @@ -114,10 +114,10 @@ PairLocalDensity::~PairLocalDensity() } memory->destroy(frho_spline); - - memory->destroy(rho_min); + + memory->destroy(rho_min); memory->destroy(rho_max); - memory->destroy(delta_rho); + memory->destroy(delta_rho); memory->destroy(c0); memory->destroy(c2); memory->destroy(c4); @@ -137,37 +137,37 @@ PairLocalDensity::~PairLocalDensity() void PairLocalDensity::compute(int eflag, int vflag) { - + int i,j,ii,jj,m,k,inum,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double rsqinv, phi, uLD, dphi, evdwl,fpair; double p, *coeff; int *ilist,*jlist,*numneigh,**firstneigh; - phi = uLD = evdwl = fpair = rsqinv = 0.0; + phi = uLD = evdwl = fpair = rsqinv = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; /* localrho = LD at each atom fp = derivative of embedding energy at each atom for each LD potential - uLD = embedding energy of each atom due to each LD potential*/ - + uLD = embedding energy of each atom due to each LD potential*/ + // grow LD and fp arrays if necessary // need to be atom->nmax in length - + if (atom->nmax > nmax) { memory->destroy(localrho); memory->destroy(fp); - nmax = atom->nmax; + nmax = atom->nmax; memory->create(localrho, nLD, nmax, "pairLD:localrho"); memory->create(fp, nLD, nmax, "pairLD:fp"); } - double **x = atom->x; + double **x = atom->x; double **f = atom->f; - int *type = atom->type; - int nlocal = atom->nlocal; + int *type = atom->type; + int nlocal = atom->nlocal; int newton_pair = force->newton_pair; inum = list->inum; @@ -179,13 +179,13 @@ void PairLocalDensity::compute(int eflag, int vflag) if (newton_pair) { m = nlocal + atom->nghost; - for (k = 0; k < nLD; k++) { - for (i = 0; i < m; i++) { + for (k = 0; k < nLD; k++) { + for (i = 0; i < m; i++) { localrho[k][i] = 0.0; fp[k][i] = 0.0; } - } - } + } + } else { for (k = 0; k < nLD; k++){ for (i = 0; i < nlocal; i++) { @@ -196,7 +196,7 @@ void PairLocalDensity::compute(int eflag, int vflag) } // loop over neighs of central atoms and types of LDs - + for (ii = 0; ii < inum; ii++) { i = ilist[ii]; xtmp = x[i][0]; @@ -205,19 +205,19 @@ void PairLocalDensity::compute(int eflag, int vflag) itype = type[i]; jlist = firstneigh[i]; jnum = numneigh[i]; - + for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; - jtype = type[j]; + jtype = type[j]; // calculate distance-squared between i,j atom-types - + delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - + rsq = delx*delx + dely*dely + delz*delz; + // calculating LDs based on central and neigh filters for (k = 0; k < nLD; k++) { @@ -230,36 +230,36 @@ void PairLocalDensity::compute(int eflag, int vflag) else { phi = c0[k] + rsq * (c2[k] + rsq * (c4[k] + c6[k]*rsq)); } - localrho[k][i] += (phi * b[k][jtype]); - - /*checking for both i,j is necessary + localrho[k][i] += (phi * b[k][jtype]); + + /*checking for both i,j is necessary since a half neighbor list is processed.*/ - + if (newton_pair || jreverse_comm_pair(this); - // + // - for (ii = 0; ii < inum; ii++) { + for (ii = 0; ii < inum; ii++) { i = ilist[ii]; itype = type[i]; - uLD = 0.0; + uLD = 0.0; for (k = 0; k < nLD; k++) { - /*skip over this loop if the LD potential + /*skip over this loop if the LD potential is not intendend for central atomtype */ - if (!(a[k][itype])) continue; - + if (!(a[k][itype])) continue; + // linear extrapolation at rho_min and rho_max - + if (localrho[k][i] <= rho_min[k]) { coeff = frho_spline[k][0]; fp[k][i] = coeff[2]; @@ -284,14 +284,14 @@ void PairLocalDensity::compute(int eflag, int vflag) if (eflag) { if (eflag_global) eng_vdwl += uLD; - if (eflag_atom) eatom[i] += uLD; + if (eflag_atom) eatom[i] += uLD; } } // communicate LD and fp to all procs comm->forward_comm_pair(this); - + // compute forces on each atom // loop over neighbors of my atoms @@ -306,7 +306,7 @@ void PairLocalDensity::compute(int eflag, int vflag) jnum = numneigh[i]; for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; + j = jlist[jj]; j &= NEIGHMASK; jtype = type[j]; @@ -316,19 +316,19 @@ void PairLocalDensity::compute(int eflag, int vflag) dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; - - // calculate force between two atoms + + // calculate force between two atoms fpair = 0.0; if (rsq < cutforcesq) { // global cutoff check rsqinv = 1.0/rsq; for (k = 0; k < nLD; k++) { if (rsq >= lowercutsq[k] && rsq < uppercutsq[k]) { dphi = rsq * (2.0*c2[k] + rsq * (4.0*c4[k] + 6.0*c6[k]*rsq)); - fpair += -(a[k][itype]*b[k][jtype]*fp[k][i] + a[k][jtype]*b[k][itype]*fp[k][j]) * dphi; + fpair += -(a[k][itype]*b[k][jtype]*fp[k][i] + a[k][jtype]*b[k][itype]*fp[k][j]) * dphi; } - } - fpair *= rsqinv; - + } + fpair *= rsqinv; + f[i][0] += delx*fpair; f[i][1] += dely*fpair; f[i][2] += delz*fpair; @@ -337,19 +337,19 @@ void PairLocalDensity::compute(int eflag, int vflag) f[j][1] -= dely*fpair; f[j][2] -= delz*fpair; } - - /*eng_vdwl has already been completely built, + + /*eng_vdwl has already been completely built, so no need to add anything here*/ - + if (eflag) evdwl = 0.0; - + if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,fpair,delx,dely,delz); } } } - + if (vflag_fdotr) virial_fdotr_compute(); } @@ -362,7 +362,7 @@ void PairLocalDensity::allocate() { allocated = 1; int n = atom->ntypes; - + memory->create(cutsq,n+1,n+1,"pair:cutsq"); memory->create(setflag,n+1,n+1,"pair:setflag"); @@ -430,7 +430,7 @@ void PairLocalDensity::init_style() // request half neighbor list array2spline(); - + // half neighbor request neighbor->request(this); } @@ -446,7 +446,7 @@ double PairLocalDensity::init_one(int /* i */, int /* j */) cutmax = 0.0; for (int k = 0; k < nLD; k++) cutmax = MAX(cutmax,uppercut[k]); - + cutforcesq = cutmax*cutmax; return cutmax; @@ -454,7 +454,7 @@ double PairLocalDensity::init_one(int /* i */, int /* j */) /*-------------------------------------------------------------------------- - pair_write functionality for this pair style that gives just a snap-shot + pair_write functionality for this pair style that gives just a snap-shot of the LD potential without doing an actual MD run ---------------------------------------------------------------------------*/ @@ -473,7 +473,7 @@ double PairLocalDensity::single(int /* i */, int /* j */, int itype, int jtype, for (k = 0; k < nLD; k++) { LD[k][1] = 0.0; // itype:- 1 LD[k][2] = 0.0; // jtype:- 2 - } + } rsqinv = 1.0/rsq; for (k = 0; k < nLD; k++) { @@ -487,13 +487,13 @@ double PairLocalDensity::single(int /* i */, int /* j */, int itype, int jtype, phi = c0[k] + rsq * (c2[k] + rsq * (c4[k] + c6[k]*rsq)); } LD[k][1] += (phi * b[k][jtype]); - LD[k][2] += (phi * b[k][itype]); + LD[k][2] += (phi * b[k][itype]); } for (k = 0; k < nLD; k++) { if (a[k][itype]) index = 1; if (a[k][jtype]) index = 2; - + if (LD[k][index] <= rho_min[k]) { coeff = frho_spline[k][0]; dFdrho = coeff[2]; @@ -545,43 +545,43 @@ void PairLocalDensity::array2spline() { } -/* ---------------------------------------------------------------------- - (one-dimensional) cubic spline interpolation sub-routine, - which determines the coeffs for a clamped cubic spline +/* ---------------------------------------------------------------------- + (one-dimensional) cubic spline interpolation sub-routine, + which determines the coeffs for a clamped cubic spline given tabulated data ------------------------------------------------------------------------*/ -void PairLocalDensity::interpolate_cbspl(int n, double delta, - double *f, double **spline) +void PairLocalDensity::interpolate_cbspl(int n, double delta, + double *f, double **spline) { /* inputs: n number of interpolating points - + f array containing function values to be interpolated; f[i] is the function value corresponding to x[i] ('x' refers to the independent var) - + delta difference in tabulated values of x - + outputs: (packaged as columns of the coeff matrix) coeff_b coeffs of linear terms coeff_c coeffs of quadratic terms coeff_d coeffs of cubic terms spline matrix that collects b,c,d - - + + other parameters: fpa derivative of function at x=a fpb derivative of function at x=b */ - + double *dl, *dd, *du; double *coeff_b, *coeff_c, *coeff_d; double fpa, fpb; int i; - + coeff_b = new double [n]; coeff_c = new double [n]; coeff_d = new double [n]; @@ -598,11 +598,11 @@ void PairLocalDensity::interpolate_cbspl(int n, double delta, // set slopes at beginning and end fpa = 0.; fpb = 0.; - + for ( i = 0; i < n-1; i++ ) { dl[i] = du[i] = delta; } - + dd[0] = 2.0 * delta; dd[n-1] = 2.0 * delta; coeff_c[0] = ( 3.0 / delta ) * ( f[1] - f[0] ) - 3.0 * fpa; @@ -612,20 +612,20 @@ void PairLocalDensity::interpolate_cbspl(int n, double delta, coeff_c[i+1] = ( 3.0 / delta ) * ( f[i+2] - f[i+1] ) - ( 3.0 / delta ) * ( f[i+1] - f[i] ); } - + // tridiagonal solver for ( i = 0; i < n-1; i++ ) { du[i] /= dd[i]; dd[i+1] -= dl[i]*du[i]; } - + coeff_c[0] /= dd[0]; for ( i = 1; i < n; i++ ) coeff_c[i] = ( coeff_c[i] - dl[i-1] * coeff_c[i-1] ) / dd[i]; - + for ( i = n-2; i >= 0; i-- ) coeff_c[i] -= coeff_c[i+1] * du[i]; - + for ( i = 0; i < n-1; i++ ) { coeff_d[i] = ( coeff_c[i+1] - coeff_c[i] ) / ( 3.0 * delta ); coeff_b[i] = ( f[i+1] - f[i] ) / delta - delta * ( coeff_c[i+1] + 2.0*coeff_c[i] ) / 3.0; @@ -648,7 +648,7 @@ void PairLocalDensity::interpolate_cbspl(int n, double delta, spline[i][1] = 2.0*spline[i][4]/delta; spline[i][0] = 3.0*spline[i][3]/delta; } - + delete [] coeff_b; delete [] coeff_c; delete [] coeff_d; @@ -662,7 +662,7 @@ void PairLocalDensity::interpolate_cbspl(int n, double delta, ------------------------------------------------------------------------- */ void PairLocalDensity::parse_file(char *filename) { - + int k, n; int me = comm->me; FILE *fptr; @@ -680,23 +680,23 @@ void PairLocalDensity::parse_file(char *filename) { } double *ftmp; // tmp var to extract the complete 2D frho array from file - + // broadcast number of LD potentials and number of (rho,frho) pairs if (me == 0) { - - // first 2 comment lines ignored + + // first 2 comment lines ignored utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); - + // extract number of potentials and number of (frho, rho) points - utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); + utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); sscanf(line, "%d %d", &nLD, &nrho); utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); } MPI_Bcast(&nLD,1,MPI_INT,0,world); MPI_Bcast(&nrho,1,MPI_INT,0,world); - + // setting up all arrays to be read from files and broadcasted memory->create(uppercut, nLD, "pairLD:uppercut"); memory->create(lowercut, nLD, "pairLD:lowercut"); @@ -706,14 +706,14 @@ void PairLocalDensity::parse_file(char *filename) { memory->create(c2, nLD, "pairLD:c2"); memory->create(c4, nLD, "pairLD:c4"); memory->create(c6, nLD, "pairLD:c6"); - memory->create(rho_min, nLD, "pairLD:rho_min"); + memory->create(rho_min, nLD, "pairLD:rho_min"); memory->create(rho_max, nLD, "pairLD:rho_max"); memory->create(delta_rho, nLD,"pairLD:delta_rho"); memory->create(ftmp, nrho*nLD, "pairLD:ftmp"); - - // setting up central and neighbor atom filters + + // setting up central and neighbor atom filters memory->create(a, nLD, atom->ntypes+1 , "pairLD:a"); - memory->create(b, nLD, atom->ntypes+1, "pairLD:b"); + memory->create(b, nLD, atom->ntypes+1, "pairLD:b"); if (me == 0) { for (n = 1; n <= atom->ntypes; n++){ for (k = 0; k < nLD; k++) { @@ -721,17 +721,17 @@ void PairLocalDensity::parse_file(char *filename) { b[k][n] = 0; } } - } - + } + // read file block by block - + if (me == 0) { for (k = 0; k < nLD; k++) { - - // parse upper and lower cut values + + // parse upper and lower cut values if (fgets(line,MAXLINE,fptr)==NULL) break; sscanf(line, "%lf %lf", &lowercut[k], &uppercut[k]); - + // parse and broadcast central atom filter utils::sfgets(FLERR,line, MAXLINE, fptr,filename,error); char *tmp = strtok(line, " /t/n/r/f"); @@ -739,27 +739,27 @@ void PairLocalDensity::parse_file(char *filename) { a[k][atoi(tmp)] = 1; tmp = strtok(NULL, " /t/n/r/f"); } - + // parse neighbor atom filter utils::sfgets(FLERR,line, MAXLINE, fptr,filename,error); tmp = strtok(line, " /t/n/r/f"); - while (tmp != NULL) { + while (tmp != NULL) { b[k][atoi(tmp)] = 1; tmp = strtok(NULL, " /t/n/r/f"); } - + // parse min, max and delta rho values utils::sfgets(FLERR,line, MAXLINE, fptr,filename,error); sscanf(line, "%lf %lf %lf", &rho_min[k], &rho_max[k], &delta_rho[k]); // recompute delta_rho from scratch for precision delta_rho[k] = (rho_max[k] - rho_min[k]) / (nrho - 1); - + // parse tabulated frho values from each line into temporary array - for (n = 0; n < nrho; n++) { + for (n = 0; n < nrho; n++) { utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); sscanf(line, "%lf", &ftmp[k*nrho + n]); } - + // ignore blank line at the end of every block utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error); @@ -778,7 +778,7 @@ void PairLocalDensity::parse_file(char *filename) { } } - // Broadcast all parsed arrays + // Broadcast all parsed arrays MPI_Bcast(&lowercut[0], nLD, MPI_DOUBLE, 0, world); MPI_Bcast(&uppercut[0], nLD, MPI_DOUBLE, 0, world); MPI_Bcast(&lowercutsq[0], nLD, MPI_DOUBLE, 0, world); @@ -800,8 +800,8 @@ void PairLocalDensity::parse_file(char *filename) { // set up rho and frho arrays memory->create(rho, nLD, nrho, "pairLD:rho"); - memory->create(frho, nLD, nrho, "pairLD:frho"); - + memory->create(frho, nLD, nrho, "pairLD:frho"); + for (k = 0; k < nLD; k++) { for (n = 0; n < nrho; n++) { rho[k][n] = rho_min[k] + n*delta_rho[k]; @@ -812,7 +812,7 @@ void PairLocalDensity::parse_file(char *filename) { // delete temporary array memory->destroy(ftmp); } - + /* ---------------------------------------------------------------------- communication routines ------------------------------------------------------------------------- */ @@ -820,16 +820,16 @@ void PairLocalDensity::parse_file(char *filename) { int PairLocalDensity::pack_comm(int n, int *list, double *buf, int /* pbc_flag */, int * /* pbc */) { int i,j,k; - int m; + int m; m = 0; for (i = 0; i < n; i++) { - j = list[i]; + j = list[i]; for (k = 0; k < nLD; k++) { - buf[m++] = fp[k][j]; - } + buf[m++] = fp[k][j]; + } } - + return nLD; } @@ -838,14 +838,14 @@ int PairLocalDensity::pack_comm(int n, int *list, double *buf, void PairLocalDensity::unpack_comm(int n, int first, double *buf) { int i,k,m,last; - + m = 0; last = first + n; for (i = first; i < last; i++) { for (k = 0; k < nLD; k++) { fp[k][i] = buf[m++]; } - } + } } /* ---------------------------------------------------------------------- */ @@ -876,7 +876,7 @@ void PairLocalDensity::unpack_reverse_comm(int n, int *list, double *buf) { j = list[i]; for (k = 0; k < nLD; k++) { localrho[k][j] += buf[m++]; - } + } } } diff --git a/src/USER-MISC/pair_local_density.h b/src/USER-MISC/pair_local_density.h index 5e37376ece..e999352680 100644 --- a/src/USER-MISC/pair_local_density.h +++ b/src/USER-MISC/pair_local_density.h @@ -13,8 +13,8 @@ pair_LocalDensity written by: Tanmoy Sanyal and M. Scott Shell from UC Santa Barbara David Rosenberger: TU Darmstadt --------------------------------------------------------------------------*/ - +-------------------------------------------------------------------------*/ + #ifdef PAIR_CLASS @@ -40,7 +40,7 @@ class PairLocalDensity : public Pair { void init_style(); double init_one(int, int); double single(int, int, int, int, double, double, double, double &); - + virtual int pack_comm(int, int *, double *, int, int *); virtual void unpack_comm(int, int, double *); int pack_reverse_comm(int, int, double *); @@ -51,7 +51,7 @@ class PairLocalDensity : public Pair { protected: //------------------------------------------------------------------------ //This information is read from the tabulated input file - + int nLD, nrho; // number of LD types int **a, **b; // central and neigh atom filters double *uppercut, *lowercut; // upper and lower cutoffs @@ -59,25 +59,25 @@ class PairLocalDensity : public Pair { double *c0, *c2, *c4, *c6; // coeffs for indicator function double *rho_min, *rho_max, *delta_rho; // min, max & grid-size for LDs double **rho, **frho; // LD and LD function tables - + //------------------------------------------------------------------------ - + double ***frho_spline; // splined LD potentials double cutmax; // max cutoff for all elements double cutforcesq; // square of global upper cutoff - + int nmax; // max size of per-atom arrays double **localrho; // per-atom LD double **fp; // per-atom LD potential function derivative - + void allocate(); - + // read tabulated input file void parse_file(char *); - + // convert array to spline void array2spline(); - + // cubic spline interpolation void interpolate_cbspl(int, double, double *, double **); }; diff --git a/src/USER-MOLFILE/reader_molfile.cpp b/src/USER-MOLFILE/reader_molfile.cpp index 5cff56753b..292a451a87 100644 --- a/src/USER-MOLFILE/reader_molfile.cpp +++ b/src/USER-MOLFILE/reader_molfile.cpp @@ -282,7 +282,7 @@ bigint ReaderMolfile::read_header(double box[3][3], int &boxinfo, int &triclinic } // if no field info requested, just return - + if (!fieldinfo) return natoms; memory->create(fieldindex,nfield,"read_dump:fieldindex"); diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp index fe266fba76..1495219124 100644 --- a/src/USER-PHONON/dynamical_matrix.cpp +++ b/src/USER-PHONON/dynamical_matrix.cpp @@ -259,7 +259,7 @@ void DynamicalMatrix::calculateMatrix() fprintf(screen," Atoms in group = " BIGINT_FORMAT "\n", gcount); fprintf(screen," Total dynamical matrix elements = " BIGINT_FORMAT "\n", (dynlen*dynlen) ); } - + // emit dynlen rows of dimalpha*dynlen*dimbeta elements update->nsteps = 0; diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index c75a48f9b4..b02de2af0d 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -411,7 +411,7 @@ void FixPlumed::post_force(int /* vflag */) // pass all pointers to plumed: p->cmd("setStep",&step); - int plumedStopCondition=0; + int plumedStopCondition=0; p->cmd("setStopFlag",&plumedStopCondition); p->cmd("setPositions",&atom->x[0][0]); p->cmd("setBox",&box[0][0]); diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp index a44c7d5cbd..c8e097eb1c 100644 --- a/src/USER-REAXC/reaxc_ffield.cpp +++ b/src/USER-REAXC/reaxc_ffield.cpp @@ -154,7 +154,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax, /* Sanity checks */ if (c == 2 && !lgflag) - control->error_ptr->all(FLERR, "Force field file requires using 'lgvdw yes'"); + control->error_ptr->all(FLERR, "Force field file requires using 'lgvdw yes'"); if (c < 9) { snprintf (errmsg, 1024, "Missing parameter(s) in line %s", s); diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp index 77a25db7cc..022b93a0d2 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp @@ -133,7 +133,7 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag) if (rsq < cutsq[itype][jtype]) { r2inv = 1.0/rsq; - + if (rsq < cut_coulsq) { if (!ncoultablebits || rsq <= tabinnersq) { r = sqrt(rsq); @@ -202,7 +202,7 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag) if (r>cut_lj[itype][jtype]-truncw) { trx = (cut_lj[itype][jtype]-r)*truncwi; tr = trx*trx*(3.0-2.0*trx); - ftr = 6.0*trx*(1.0-trx)*r*truncwi; + ftr = 6.0*trx*(1.0-trx)*r*truncwi; forcelj = forcelj*tr + evdwl*ftr; evdwl *= tr; } @@ -683,7 +683,7 @@ double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype, if (r>cut_lj[itype][jtype]-truncw) { trx = (cut_lj[itype][jtype]-r)*truncwi; tr = trx*trx*(3.0-2.0*trx); - ftr = 6.0*trx*(1.0-trx)*r*truncwi; + ftr = 6.0*trx*(1.0-trx)*r*truncwi; forcelj = forcelj*tr + evdwl*ftr; evdwl *= tr; } diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp index 3a4a49c880..6b0466cd6d 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp @@ -133,7 +133,7 @@ void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag) if (rsq < cutsq[itype][jtype]) { r2inv = 1.0/rsq; - + if (rsq < cut_coulsq) { if (!ncoultablebits || rsq <= tabinnersq) { r = sqrt(rsq); @@ -204,7 +204,7 @@ void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag) if (r>cut_lj[itype][jtype]-truncw) { trx = (cut_lj[itype][jtype]-r)*truncwi; tr = trx*trx*(3.0-2.0*trx); - ftr = 6.0*trx*(1.0-trx)*r*truncwi; + ftr = 6.0*trx*(1.0-trx)*r*truncwi; forcelj = forcelj*tr + evdwl*ftr; evdwl *= tr; } @@ -683,7 +683,7 @@ double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype, if (r>cut_lj[itype][jtype]-truncw) { trx = (cut_lj[itype][jtype]-r)*truncwi; tr = trx*trx*(3.0-2.0*trx); - ftr = 6.0*trx*(1.0-trx)*r*truncwi; + ftr = 6.0*trx*(1.0-trx)*r*truncwi; forcelj = forcelj*tr + evdwl*ftr; evdwl *= tr; } diff --git a/src/comm.cpp b/src/comm.cpp index fa6790e0ec..9a577c0e4f 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -673,7 +673,7 @@ double Comm::get_comm_cutoff() // cutoff was given and no pair style present. Otherwise print a // warning, if the estimated bond based cutoff is larger than what // is currently used. - + if (!force->pair && (cutghostuser == 0.0)) { maxcommcutoff = MAX(maxcommcutoff,maxbondcutoff); } else { diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp index e14f188e62..010e8db627 100644 --- a/src/compute_bond_local.cpp +++ b/src/compute_bond_local.cpp @@ -130,7 +130,7 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) : singleflag = 0; velflag = 0; for (int i = 0; i < nvalues; i++) { - if (bstyle[i] == ENGPOT || bstyle[i] == FORCE || bstyle[i] == FX || + if (bstyle[i] == ENGPOT || bstyle[i] == FORCE || bstyle[i] == FX || bstyle[i] == FY || bstyle[i] == FZ) singleflag = 1; if (bstyle[i] == VELVIB || bstyle[i] == OMEGA || bstyle[i] == ENGTRANS || bstyle[i] == ENGVIB || bstyle[i] == ENGROT) velflag = 1; diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index 0a78356127..dcb104fc3a 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -493,7 +493,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, } // calculate Q_l - // NOTE: optional W_l_hat and components of Q_qlcomp use these stored Q_l values + // NOTE: optional W_l_hat and components of Q_qlcomp use these stored Q_l values int jj = 0; for (int il = 0; il < nqlist; il++) { @@ -505,7 +505,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist, qn[jj++] = qnormfac * sqrt(qm_sum); } - // TODO: + // TODO: // 1. [done]Need to allocate extra memory in qnarray[] for this option // 2. [done]Need to add keyword option // 3. [done]Need to caclulate Clebsch-Gordan/Wigner 3j coefficients @@ -673,7 +673,7 @@ void ComputeOrientOrderAtom::init_clebsch_gordan() for(int m2 = MAX(0,l-m1); m2 < MIN(2*l+1,3*l-m1+1); m2++) { bb2 = m2 - l; m = aa2 + bb2 + l; - + sum = 0.0; for (int z = MAX(0, MAX(-aa2, bb2)); z <= MIN(l, MIN(l - aa2, l + bb2)); z++) { @@ -686,7 +686,7 @@ void ComputeOrientOrderAtom::init_clebsch_gordan() factorial(aa2 + z) * factorial(-bb2 + z)); } - + cc2 = m - l; sfaccg = sqrt(factorial(l + aa2) * factorial(l - aa2) * @@ -695,7 +695,7 @@ void ComputeOrientOrderAtom::init_clebsch_gordan() factorial(l + cc2) * factorial(l - cc2) * (2*l + 1)); - + sfac1 = factorial(3*l + 1); sfac2 = factorial(l); dcg = sqrt(sfac2*sfac2*sfac2 / sfac1); diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp index 673e2b1c06..86865ba316 100644 --- a/src/fix_neigh_history.cpp +++ b/src/fix_neigh_history.cpp @@ -407,7 +407,7 @@ void FixNeighHistory::pre_exchange_newton() m = npartner[j]++; partner[j][m] = tag[i]; jvalues = &valuepartner[j][dnum*m]; - if (pair->nondefault_history_transfer) + if (pair->nondefault_history_transfer) pair->transfer_history(onevalues,jvalues); else for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n]; } @@ -521,7 +521,7 @@ void FixNeighHistory::pre_exchange_no_newton() m = npartner[j]++; partner[j][m] = tag[i]; jvalues = &valuepartner[j][dnum*m]; - if (pair->nondefault_history_transfer) + if (pair->nondefault_history_transfer) pair->transfer_history(onevalues, jvalues); else for (n = 0; n < dnum; n++) jvalues[n] = -onevalues[n]; } diff --git a/src/input.h b/src/input.h index 4b274c17a9..b4df0f0160 100644 --- a/src/input.h +++ b/src/input.h @@ -39,7 +39,7 @@ class Input : protected Pointers { // substitute for variables in a string int expand_args(int, char **, int, char **&); // expand args due to wildcard void write_echo(const char *); // send text to active echo file pointers - + protected: char *command; // ptr to current command int echo_screen; // 0 = no, 1 = yes diff --git a/src/lammps.cpp b/src/lammps.cpp index b3f420b03d..a2d405855d 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -1013,7 +1013,7 @@ void _noopt LAMMPS::init_pkg_lists() #undef REGION_CLASS } -bool LAMMPS::is_installed_pkg(const char *pkg) +bool LAMMPS::is_installed_pkg(const char *pkg) { for (int i=0; installed_packages[i] != NULL; ++i) if (strcmp(installed_packages[i],pkg) == 0) return true; diff --git a/src/min.cpp b/src/min.cpp index 5721d5ab3e..3b60f2c2e6 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -898,7 +898,7 @@ double Min::total_torque() MPI_Allreduce(&ftotsqone,&ftotsqall,1,MPI_DOUBLE,MPI_SUM,world); // multiply it by hbar so that units are in eV - + return sqrt(ftotsqall) * hbar; } diff --git a/src/min.h b/src/min.h index 6f3e10d048..874c7b773d 100644 --- a/src/min.h +++ b/src/min.h @@ -47,8 +47,8 @@ class Min : protected Pointers { // methods for spin minimizers double total_torque(); - double inf_torque(); - double max_torque(); + double inf_torque(); + double max_torque(); virtual void init_style() {} virtual void setup_style() = 0; @@ -65,7 +65,7 @@ class Min : protected Pointers { int external_force_clear; // clear forces locally or externally double dmax; // max dist to move any atom in one step - int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero + int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero // 3 = spin_cubic, 4 = spin_none int normstyle; // TWO, MAX or INF flag for force norm evaluation diff --git a/src/min_cg.cpp b/src/min_cg.cpp index 7b7046ea00..c2c9c1318e 100644 --- a/src/min_cg.cpp +++ b/src/min_cg.cpp @@ -91,7 +91,7 @@ int MinCG::iterate(int maxiter) dot[0] += fvec[i]*fvec[i]; dot[1] += fvec[i]*g[i]; } - + if (nextra_atom) for (m = 0; m < nextra_atom; m++) { fatom = fextra_atom[m]; @@ -119,7 +119,7 @@ int MinCG::iterate(int maxiter) if (fmax < update->ftol*update->ftol) return FTOL; } else if (normstyle == TWO) { // Euclidean force 2-norm if (dotall[0] < update->ftol*update->ftol) return FTOL; - } else error->all(FLERR,"Illegal min_modify command"); + } else error->all(FLERR,"Illegal min_modify command"); // update new search direction h from new f = -Grad(x) and old g // this is Polak-Ribieri formulation diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 2c77a13258..eceb34c437 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1941,7 +1941,7 @@ int Neighbor::decide() conservative shrink procedure: compute distance each of 8 corners of box has moved since last reneighbor reduce skin distance by sum of 2 largest of the 8 values - if reduced skin distance is negative, set to zero + if reduced skin distance is negative, set to zero new trigger = 1/2 of reduced skin distance for orthogonal box, only need 2 lo/hi corners for triclinic, need all 8 corners since deformations can displace all 8 @@ -1963,7 +1963,7 @@ int Neighbor::check_distance() delz = bboxhi[2] - boxhi_hold[2]; delta2 = sqrt(delx*delx + dely*dely + delz*delz); delta = 0.5 * (skin - (delta1+delta2)); - if (delta < 0.0) delta = 0.0; + if (delta < 0.0) delta = 0.0; deltasq = delta*delta; } else { domain->box_corners(); @@ -1977,7 +1977,7 @@ int Neighbor::check_distance() else if (delta > delta2) delta2 = delta; } delta = 0.5 * (skin - (delta1+delta2)); - if (delta < 0.0) delta = 0.0; + if (delta < 0.0) delta = 0.0; deltasq = delta*delta; } } else deltasq = triggersq; diff --git a/src/read_data.cpp b/src/read_data.cpp index 1208ab4b43..d558b87633 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -2151,7 +2151,7 @@ void ReadData::parse_coeffs(char *line, const char *addstr, // to avoid segfaults on empty lines if (narg == 0) return; - + if (noffset) { int value = force->inumeric(FLERR,arg[0]); sprintf(argoffset1,"%d",value+offset); diff --git a/src/read_dump.cpp b/src/read_dump.cpp index 7316a2f5cd..dd9395c092 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -503,7 +503,7 @@ void ReadDump::header(int fieldinfo) yhi = box[1][1]; zlo = box[2][0]; zhi = box[2][1]; - + if (triclinic_snap) { xy = box[0][2]; xz = box[1][2]; diff --git a/src/reader_native.cpp b/src/reader_native.cpp index a4b188be5f..da2c97bbe5 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -113,7 +113,7 @@ void ReaderNative::skip() only called by proc 0 ------------------------------------------------------------------------- */ -bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic, +bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic, int fieldinfo, int nfield, int *fieldtype, char **fieldlabel, int scaleflag, int wrapflag, int &fieldflag, -- GitLab From 1074884f741c20ac7b5c5b1459bbc4dbfba18ea3 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 4 Nov 2019 09:04:43 -0700 Subject: [PATCH 475/487] Commit JT 110419 - removed fmax uninitialized variable from min_cg.cpp - removed tabs from comments - initialized fdotf variables --- src/SPIN/min_spin.cpp | 6 +++--- src/SPIN/min_spin_cg.cpp | 6 +++--- src/SPIN/min_spin_lbfgs.cpp | 6 +++--- src/min_cg.cpp | 21 +++++++++------------ src/min_fire.cpp | 7 ++++--- src/min_quickmin.cpp | 7 ++++--- src/min_sd.cpp | 13 ++++++++----- 7 files changed, 34 insertions(+), 32 deletions(-) diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index 7315aca056..e39eb18744 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -165,9 +165,9 @@ int MinSpin::iterate(int maxiter) fmdotfm = fmsq = 0.0; if (update->ftol > 0.0) { - if (normstyle == MAX) fmsq = max_torque(); // max torque norm - else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm - else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm + if (normstyle == MAX) fmsq = max_torque(); // max torque norm + else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm + else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm else error->all(FLERR,"Illegal min_modify command"); fmdotfm = fmsq*fmsq; if (update->multireplica == 0) { diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp index 95bbcf437b..d8238c9aee 100644 --- a/src/SPIN/min_spin_cg.cpp +++ b/src/SPIN/min_spin_cg.cpp @@ -270,9 +270,9 @@ int MinSpinCG::iterate(int maxiter) fmdotfm = fmsq = 0.0; if (update->ftol > 0.0) { - if (normstyle == MAX) fmsq = max_torque(); // max torque norm - else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm - else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm + if (normstyle == MAX) fmsq = max_torque(); // max torque norm + else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm + else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm else error->all(FLERR,"Illegal min_modify command"); fmdotfm = fmsq*fmsq; if (update->multireplica == 0) { diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp index f86bdd5d48..2c7e658419 100644 --- a/src/SPIN/min_spin_lbfgs.cpp +++ b/src/SPIN/min_spin_lbfgs.cpp @@ -285,9 +285,9 @@ int MinSpinLBFGS::iterate(int maxiter) fmdotfm = fmsq = 0.0; if (update->ftol > 0.0) { - if (normstyle == MAX) fmsq = max_torque(); // max torque norm - else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm - else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm + if (normstyle == MAX) fmsq = max_torque(); // max torque norm + else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm + else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm else error->all(FLERR,"Illegal min_modify command"); fmdotfm = fmsq*fmsq; if (update->multireplica == 0) { diff --git a/src/min_cg.cpp b/src/min_cg.cpp index 80dde25f51..4cf53f08bc 100644 --- a/src/min_cg.cpp +++ b/src/min_cg.cpp @@ -36,7 +36,7 @@ MinCG::MinCG(LAMMPS *lmp) : MinLineSearch(lmp) {} int MinCG::iterate(int maxiter) { int i,m,n,fail,ntimestep; - double beta,gg,dot[2],dotall[2],fmax; + double beta,gg,dot[2],dotall[2],fdotf; double *fatom,*gatom,*hatom; // nlimit = max # of CG iterations before restarting @@ -100,7 +100,6 @@ int MinCG::iterate(int maxiter) for (i = 0; i < n; i++) { dot[0] += fatom[i]*fatom[i]; dot[1] += fatom[i]*gatom[i]; - fmax = MAX(fmax,fatom[i]*fatom[i]); } } MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world); @@ -110,16 +109,14 @@ int MinCG::iterate(int maxiter) dotall[1] += fextra[i]*gextra[i]; } - fmax = 0.0; - if (normstyle == MAX) { // max force norm - fmax = fnorm_max(); - if (fmax < update->ftol*update->ftol) return FTOL; - } else if (normstyle == INF) { // infinite force norm - fmax = fnorm_inf(); - if (fmax < update->ftol*update->ftol) return FTOL; - } else if (normstyle == TWO) { // Euclidean force 2-norm - if (dotall[0] < update->ftol*update->ftol) return FTOL; - } else error->all(FLERR,"Illegal min_modify command"); + fdotf = 0.0; + if (update->ftol > 0.0) { + if (normstyle == MAX) fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm + else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm + else error->all(FLERR,"Illegal min_modify command"); + if (fdotf < update->ftol*update->ftol) return FTOL; + } // update new search direction h from new f = -Grad(x) and old g // this is Polak-Ribieri formulation diff --git a/src/min_fire.cpp b/src/min_fire.cpp index b4b0f14534..ca37e410b8 100644 --- a/src/min_fire.cpp +++ b/src/min_fire.cpp @@ -250,10 +250,11 @@ int MinFire::iterate(int maxiter) // force tolerance criterion // sync across replicas if running multi-replica minimization + fdotf = 0.0; if (update->ftol > 0.0) { - if (normstyle == MAX) fdotf = fnorm_max(); // max force norm - else if (normstyle == INF) fdotf = fnorm_inf(); // inf force norm - else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm + if (normstyle == MAX) fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) fdotf = fnorm_inf(); // inf force norm + else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm else error->all(FLERR,"Illegal min_modify command"); if (update->multireplica == 0) { if (fdotf < update->ftol*update->ftol) return FTOL; diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp index 5f3728153a..5e7643bf3b 100644 --- a/src/min_quickmin.cpp +++ b/src/min_quickmin.cpp @@ -215,10 +215,11 @@ int MinQuickMin::iterate(int maxiter) // force tolerance criterion // sync across replicas if running multi-replica minimization + fdotf = 0.0; if (update->ftol > 0.0) { - if (normstyle == MAX) fdotf = fnorm_max(); // max force norm - else if (normstyle == INF) fdotf = fnorm_inf(); // inf force norm - else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm + if (normstyle == MAX) fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) fdotf = fnorm_inf(); // inf force norm + else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm else error->all(FLERR,"Illegal min_modify command"); if (update->multireplica == 0) { if (fdotf < update->ftol*update->ftol) return FTOL; diff --git a/src/min_sd.cpp b/src/min_sd.cpp index 627a3b3cf3..d973ec1c82 100644 --- a/src/min_sd.cpp +++ b/src/min_sd.cpp @@ -78,11 +78,14 @@ int MinSD::iterate(int maxiter) // force tolerance criterion - if (normstyle == MAX) fdotf = fnorm_max(); // max force norm - else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm - else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm - else error->all(FLERR,"Illegal min_modify command"); - if (fdotf < update->ftol*update->ftol) return FTOL; + fdotf = 0.0; + if (update->ftol > 0.0) { + if (normstyle == MAX) fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm + else if (normstyle == TWO) fdotf = fnorm_sqr(); // Euclidean force 2-norm + else error->all(FLERR,"Illegal min_modify command"); + if (fdotf < update->ftol*update->ftol) return FTOL; + } // set new search direction h to f = -Grad(x) -- GitLab From 7ec1dccbe0d9a5f3b6339d1d8c08c34471a6e123 Mon Sep 17 00:00:00 2001 From: marian-code Date: Tue, 5 Nov 2019 14:57:44 +0100 Subject: [PATCH 476/487] wrong cmake option for QUIP QUIP cmake option for specifying library path should be QUIP_LIBRARY not QUIP_LIBRARIES --- doc/rst/Build_extras.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/rst/Build_extras.rst b/doc/rst/Build_extras.rst index 1b5fa1672f..49e3d5c801 100644 --- a/doc/rst/Build_extras.rst +++ b/doc/rst/Build_extras.rst @@ -1254,7 +1254,7 @@ lib/quip/README file for details on how to do this. .. parsed-literal:: - -D QUIP_LIBRARIES=path # path to libquip.a (only needed if a custom location) + -D QUIP_LIBRARY=path # path to libquip.a (only needed if a custom location) CMake will not download and build the QUIP library. But once you have done that, a CMake build of LAMMPS with "-D PKG\_USER-QUIP=yes" should -- GitLab From ae4764e61481aadeb54d2a92a53833dfb8c963a3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 5 Nov 2019 11:03:25 -0500 Subject: [PATCH 477/487] address pair match issue with multiple hybrid substyles in exclusion settings --- src/neighbor.cpp | 30 +++++++++++++++++++++++++++--- src/pair_hybrid.h | 1 + 2 files changed, 28 insertions(+), 3 deletions(-) diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 2c77a13258..05259c86e0 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -34,6 +34,7 @@ #include "comm.h" #include "force.h" #include "pair.h" +#include "pair_hybrid.h" #include "domain.h" #include "group.h" #include "modify.h" @@ -374,9 +375,32 @@ void Neighbor::init() special_flag[3] = 1; else special_flag[3] = 2; - if (force->kspace || force->pair_match("coul/wolf",0) || - force->pair_match("coul/dsf",0) || force->pair_match("thole",0)) - special_flag[1] = special_flag[2] = special_flag[3] = 2; + // We cannot remove special neighbors with kspace or kspace-like pair styles + // as the exclusion needs to remove the full coulomb and not the damped interaction. + // Special treatment is required for hybrid pair styles since Force::pair_match() + // will only return a non-NULL pointer if there is only one substyle of the kind. + + if (force->kspace) { + special_flag[1] = special_flag[2] = special_flag[3] = 2; + } else { + PairHybrid *ph = reinterpret_cast(force->pair_match("^hybrid",0)); + if (ph) { + int flag=0; + for (int isub=0; isub < ph->nstyles; ++isub) { + if (force->pair_match("coul/wolf",0,isub) + || force->pair_match("coul/dsf",0,isub) + || force->pair_match("thole",0,isub)) + ++flag; + } + if (flag) + special_flag[1] = special_flag[2] = special_flag[3] = 2; + } else { + if (force->pair_match("coul/wolf",0) + || force->pair_match("coul/dsf",0) + || force->pair_match("thole",0)) + special_flag[1] = special_flag[2] = special_flag[3] = 2; + } + } // maxwt = max multiplicative factor on atom indices stored in neigh list diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 61e961ddcb..7717d1fd51 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -29,6 +29,7 @@ class PairHybrid : public Pair { friend class FixIntel; friend class FixOMP; friend class Force; + friend class Neighbor; friend class Respa; friend class Info; friend class PairDeprecated; -- GitLab From 74dade3ccb388d36cf10e416a0cc6e6d9070e9ea Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 5 Nov 2019 14:01:48 -0500 Subject: [PATCH 478/487] Change doc folder src -> txt, rst -> src --- doc/Makefile | 25 +++++++++--------- doc/{rst => src}/.gitignore | 0 doc/{rst => src}/Build.rst | 0 doc/{rst => src}/Build_basics.rst | 0 doc/{rst => src}/Build_cmake.rst | 0 doc/{rst => src}/Build_development.rst | 0 doc/{rst => src}/Build_extras.rst | 0 doc/{rst => src}/Build_link.rst | 0 doc/{rst => src}/Build_make.rst | 0 doc/{rst => src}/Build_package.rst 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txt}/pair_cs.txt (100%) rename doc/{src => txt}/pair_dipole.txt (100%) rename doc/{src => txt}/pair_dpd.txt (100%) rename doc/{src => txt}/pair_dpd_fdt.txt (100%) rename doc/{src => txt}/pair_drip.txt (100%) rename doc/{src => txt}/pair_dsmc.txt (100%) rename doc/{src => txt}/pair_e3b.txt (100%) rename doc/{src => txt}/pair_eam.txt (100%) rename doc/{src => txt}/pair_edip.txt (100%) rename doc/{src => txt}/pair_eff.txt (100%) rename doc/{src => txt}/pair_eim.txt (100%) rename doc/{src => txt}/pair_exp6_rx.txt (100%) rename doc/{src => txt}/pair_extep.txt (100%) rename doc/{src => txt}/pair_fep_soft.txt (100%) rename doc/{src => txt}/pair_gauss.txt (100%) rename doc/{src => txt}/pair_gayberne.txt (100%) rename doc/{src => txt}/pair_gran.txt (100%) rename doc/{src => txt}/pair_granular.txt (100%) rename doc/{src => txt}/pair_gromacs.txt (100%) rename doc/{src => txt}/pair_gw.txt (100%) rename doc/{src => txt}/pair_hbond_dreiding.txt (100%) rename doc/{src => txt}/pair_hybrid.txt (100%) 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txt}/pair_spin_dmi.txt (100%) rename doc/{src => txt}/pair_spin_exchange.txt (100%) rename doc/{src => txt}/pair_spin_magelec.txt (100%) rename doc/{src => txt}/pair_spin_neel.txt (100%) rename doc/{src => txt}/pair_srp.txt (100%) rename doc/{src => txt}/pair_style.txt (100%) rename doc/{src => txt}/pair_sw.txt (100%) rename doc/{src => txt}/pair_table.txt (100%) rename doc/{src => txt}/pair_table_rx.txt (100%) rename doc/{src => txt}/pair_tersoff.txt (100%) rename doc/{src => txt}/pair_tersoff_mod.txt (100%) rename doc/{src => txt}/pair_tersoff_zbl.txt (100%) rename doc/{src => txt}/pair_thole.txt (100%) rename doc/{src => txt}/pair_tri_lj.txt (100%) rename doc/{src => txt}/pair_ufm.txt (100%) rename doc/{src => txt}/pair_vashishta.txt (100%) rename doc/{src => txt}/pair_write.txt (100%) rename doc/{src => txt}/pair_yukawa.txt (100%) rename doc/{src => txt}/pair_yukawa_colloid.txt (100%) rename doc/{src => txt}/pair_zbl.txt (100%) rename doc/{src => txt}/pair_zero.txt (100%) rename doc/{src => txt}/pairs.txt (100%) rename doc/{src => txt}/partition.txt (100%) rename doc/{src => txt}/prd.txt (100%) rename doc/{src => txt}/print.txt (100%) rename doc/{src => txt}/processors.txt (100%) rename doc/{src => txt}/python.txt (100%) rename doc/{src => txt}/quit.txt (100%) rename doc/{src => txt}/read_data.txt (100%) rename doc/{src => txt}/read_dump.txt (100%) rename doc/{src => txt}/read_restart.txt (100%) rename doc/{src => txt}/region.txt (100%) rename doc/{src => txt}/replicate.txt (100%) rename doc/{src => txt}/rerun.txt (100%) rename doc/{src => txt}/reset_ids.txt (100%) rename doc/{src => txt}/reset_timestep.txt (100%) rename doc/{src => txt}/restart.txt (100%) rename doc/{src => txt}/run.txt (100%) rename doc/{src => txt}/run_style.txt (100%) rename doc/{src => txt}/server.txt (100%) rename doc/{src => txt}/server_mc.txt (100%) rename doc/{src => txt}/server_md.txt (100%) rename doc/{src => txt}/set.txt (100%) rename doc/{src => txt}/shell.txt (100%) rename doc/{src => txt}/special_bonds.txt (100%) rename doc/{src => txt}/suffix.txt (100%) rename doc/{src => txt}/tad.txt (100%) rename doc/{src => txt}/temper.txt (100%) rename doc/{src => txt}/temper_grem.txt (100%) rename doc/{src => txt}/temper_npt.txt (100%) rename doc/{src => txt}/thermo.txt (100%) rename doc/{src => txt}/thermo_modify.txt (100%) rename doc/{src => txt}/thermo_style.txt (100%) rename doc/{src => txt}/third_order.txt (100%) rename doc/{src => txt}/timer.txt (100%) rename doc/{src => txt}/timestep.txt (100%) rename doc/{src => txt}/uncompute.txt (100%) rename doc/{src => txt}/undump.txt (100%) rename doc/{src => txt}/unfix.txt (100%) rename doc/{src => txt}/units.txt (100%) rename doc/{src => txt}/variable.txt (100%) rename doc/{src => txt}/velocity.txt (100%) rename doc/{src => txt}/write_coeff.txt (100%) rename doc/{src => txt}/write_data.txt (100%) rename doc/{src => txt}/write_dump.txt (100%) rename doc/{src => txt}/write_restart.txt (100%) diff --git a/doc/Makefile b/doc/Makefile index fc5e930121..5dcb070f4f 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -1,11 +1,12 @@ # Makefile for LAMMPS documentation SHELL = /bin/bash -BUILDDIR = ${PWD} -RSTDIR = $(BUILDDIR)/rst +BUILDDIR = ${CURDIR} +RSTDIR = $(BUILDDIR)/src +TXTDIR = $(BUILDDIR)/txt VENV = $(BUILDDIR)/docenv TXT2RST = $(VENV)/bin/txt2rst -ANCHORCHECK = $(VENV)/bin/doc_anchor_check +ANCHORCHECK = $(VENV)/bin/rst_anchor_check PYTHON = $(shell which python3) VIRTUALENV = virtualenv @@ -27,8 +28,8 @@ HAS_VIRTUALENV = YES endif SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') -SOURCES=$(filter-out $(wildcard src/lammps_commands*.txt) src/lammps_support.txt src/lammps_tutorials.txt,$(wildcard src/*.txt)) -OBJECTS=$(SOURCES:src/%.txt=$(RSTDIR)/%.rst) +SOURCES=$(filter-out $(wildcard $(TXTDIR)/lammps_commands*.txt) $(TXTDIR)/lammps_support.txt $(TXTDIR)/lammps_tutorials.txt,$(wildcard $(TXTDIR)/*.txt)) +OBJECTS=$(SOURCES:$(TXTDIR)/%.txt=$(RSTDIR)/%.rst) .PHONY: help clean-all clean epub mobi rst html pdf venv spelling anchor_check @@ -53,7 +54,7 @@ clean-all: clean rm -rf $(BUILDDIR)/docenv $(BUILDDIR)/doctrees clean: - rm -rf $(RSTDIR)/{Eqs,JPG,*.rst} html epub latex + rm -rf html epub latex rm -rf spelling clean-spelling: @@ -64,12 +65,10 @@ rst: clean $(OBJECTS) $(ANCHORCHECK) html: $(OBJECTS) $(ANCHORCHECK) @(\ . $(VENV)/bin/activate ;\ - cp -r src/JPG $(RSTDIR)/ ;\ - cp -r src/Eqs $(RSTDIR)/ ;\ sphinx-build $(SPHINXEXTRA) -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\ echo "############################################" ;\ - doc_anchor_check src/*.txt ;\ - env LC_ALL=C grep -n '[^ -~]' src/*.txt ;\ + rst_anchor_check src/*.rst ;\ + env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\ echo "############################################" ;\ deactivate ;\ ) @@ -89,7 +88,7 @@ spelling: $(OBJECTS) utils/sphinx-config/false_positives.txt @(\ . $(VENV)/bin/activate ;\ pip install sphinxcontrib-spelling ;\ - cp utils/sphinx-config/false_positives.txt $(RSTDIR)/ ;\ + cp utils/sphinx-config/false_positives.txt $(RSTDIR)/ ;\ sphinx-build -b spelling -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) spelling ;\ deactivate ;\ ) @@ -126,7 +125,7 @@ pdf: $(OBJECTS) $(ANCHORCHECK) . $(VENV)/bin/activate ;\ sphinx-build $(SPHINXEXTRA) -b latex -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\ echo "############################################" ;\ - doc_anchor_check src/*.txt ;\ + rst_anchor_check src/*.rst ;\ echo "############################################" ;\ deactivate ;\ ) @@ -163,7 +162,7 @@ fetch: anchor_check : $(ANCHORCHECK) @(\ . $(VENV)/bin/activate ;\ - doc_anchor_check src/*.txt ;\ + rst_anchor_check src/*.txt ;\ deactivate ;\ ) diff --git a/doc/rst/.gitignore b/doc/src/.gitignore similarity index 100% rename from doc/rst/.gitignore rename to doc/src/.gitignore diff --git a/doc/rst/Build.rst b/doc/src/Build.rst similarity index 100% rename from doc/rst/Build.rst rename to doc/src/Build.rst diff --git a/doc/rst/Build_basics.rst b/doc/src/Build_basics.rst similarity index 100% rename from doc/rst/Build_basics.rst rename to doc/src/Build_basics.rst diff --git a/doc/rst/Build_cmake.rst b/doc/src/Build_cmake.rst similarity index 100% rename from doc/rst/Build_cmake.rst rename to doc/src/Build_cmake.rst diff --git a/doc/rst/Build_development.rst b/doc/src/Build_development.rst similarity index 100% rename from doc/rst/Build_development.rst rename to doc/src/Build_development.rst diff --git a/doc/rst/Build_extras.rst b/doc/src/Build_extras.rst similarity index 100% rename from doc/rst/Build_extras.rst rename to doc/src/Build_extras.rst diff --git a/doc/rst/Build_link.rst b/doc/src/Build_link.rst similarity index 100% rename from doc/rst/Build_link.rst rename to doc/src/Build_link.rst diff --git a/doc/rst/Build_make.rst b/doc/src/Build_make.rst similarity index 100% rename from doc/rst/Build_make.rst rename to doc/src/Build_make.rst diff --git a/doc/rst/Build_package.rst b/doc/src/Build_package.rst similarity index 100% rename from doc/rst/Build_package.rst rename to doc/src/Build_package.rst diff --git a/doc/rst/Build_settings.rst b/doc/src/Build_settings.rst similarity index 100% rename from doc/rst/Build_settings.rst rename to doc/src/Build_settings.rst diff --git a/doc/rst/Build_windows.rst b/doc/src/Build_windows.rst similarity index 100% rename from doc/rst/Build_windows.rst rename to doc/src/Build_windows.rst diff --git a/doc/rst/Commands.rst b/doc/src/Commands.rst similarity index 100% rename from doc/rst/Commands.rst rename to doc/src/Commands.rst diff --git a/doc/rst/Commands_all.rst b/doc/src/Commands_all.rst similarity index 100% rename from doc/rst/Commands_all.rst rename to doc/src/Commands_all.rst diff --git a/doc/rst/Commands_bond.rst b/doc/src/Commands_bond.rst similarity index 100% rename from doc/rst/Commands_bond.rst rename to doc/src/Commands_bond.rst diff 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from doc/src/bond_morse.txt rename to doc/txt/bond_morse.txt diff --git a/doc/src/bond_none.txt b/doc/txt/bond_none.txt similarity index 100% rename from doc/src/bond_none.txt rename to doc/txt/bond_none.txt diff --git a/doc/src/bond_nonlinear.txt b/doc/txt/bond_nonlinear.txt similarity index 100% rename from doc/src/bond_nonlinear.txt rename to doc/txt/bond_nonlinear.txt diff --git a/doc/src/bond_oxdna.txt b/doc/txt/bond_oxdna.txt similarity index 100% rename from doc/src/bond_oxdna.txt rename to doc/txt/bond_oxdna.txt diff --git a/doc/src/bond_quartic.txt b/doc/txt/bond_quartic.txt similarity index 100% rename from doc/src/bond_quartic.txt rename to doc/txt/bond_quartic.txt diff --git a/doc/src/bond_style.txt b/doc/txt/bond_style.txt similarity index 100% rename from doc/src/bond_style.txt rename to doc/txt/bond_style.txt diff --git a/doc/src/bond_table.txt b/doc/txt/bond_table.txt similarity index 100% rename from doc/src/bond_table.txt rename to doc/txt/bond_table.txt diff --git a/doc/src/bond_write.txt b/doc/txt/bond_write.txt similarity index 100% rename from doc/src/bond_write.txt rename to doc/txt/bond_write.txt diff --git a/doc/src/bond_zero.txt b/doc/txt/bond_zero.txt similarity index 100% rename from doc/src/bond_zero.txt rename to doc/txt/bond_zero.txt diff --git a/doc/src/bonds.txt b/doc/txt/bonds.txt similarity index 100% rename from doc/src/bonds.txt rename to doc/txt/bonds.txt diff --git a/doc/src/boundary.txt b/doc/txt/boundary.txt similarity index 100% rename from doc/src/boundary.txt rename to doc/txt/boundary.txt diff --git a/doc/src/box.txt b/doc/txt/box.txt similarity index 100% rename from doc/src/box.txt rename to doc/txt/box.txt diff --git a/doc/src/change_box.txt b/doc/txt/change_box.txt similarity index 100% rename from doc/src/change_box.txt rename to doc/txt/change_box.txt diff --git a/doc/src/clear.txt b/doc/txt/clear.txt similarity index 100% rename from doc/src/clear.txt rename to doc/txt/clear.txt diff --git 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to doc/txt/compute_bond.txt diff --git a/doc/src/compute_bond_local.txt b/doc/txt/compute_bond_local.txt similarity index 100% rename from doc/src/compute_bond_local.txt rename to doc/txt/compute_bond_local.txt diff --git a/doc/src/compute_centro_atom.txt b/doc/txt/compute_centro_atom.txt similarity index 100% rename from doc/src/compute_centro_atom.txt rename to doc/txt/compute_centro_atom.txt diff --git a/doc/src/compute_chunk_atom.txt b/doc/txt/compute_chunk_atom.txt similarity index 100% rename from doc/src/compute_chunk_atom.txt rename to doc/txt/compute_chunk_atom.txt diff --git a/doc/src/compute_chunk_spread_atom.txt b/doc/txt/compute_chunk_spread_atom.txt similarity index 100% rename from doc/src/compute_chunk_spread_atom.txt rename to doc/txt/compute_chunk_spread_atom.txt diff --git a/doc/src/compute_cluster_atom.txt b/doc/txt/compute_cluster_atom.txt similarity index 100% rename from doc/src/compute_cluster_atom.txt rename to doc/txt/compute_cluster_atom.txt diff --git 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a/doc/src/compute_fep.txt b/doc/txt/compute_fep.txt similarity index 100% rename from doc/src/compute_fep.txt rename to doc/txt/compute_fep.txt diff --git a/doc/src/compute_global_atom.txt b/doc/txt/compute_global_atom.txt similarity index 100% rename from doc/src/compute_global_atom.txt rename to doc/txt/compute_global_atom.txt diff --git a/doc/src/compute_group_group.txt b/doc/txt/compute_group_group.txt similarity index 100% rename from doc/src/compute_group_group.txt rename to doc/txt/compute_group_group.txt diff --git a/doc/src/compute_gyration.txt b/doc/txt/compute_gyration.txt similarity index 100% rename from doc/src/compute_gyration.txt rename to doc/txt/compute_gyration.txt diff --git a/doc/src/compute_gyration_chunk.txt b/doc/txt/compute_gyration_chunk.txt similarity index 100% rename from doc/src/compute_gyration_chunk.txt rename to doc/txt/compute_gyration_chunk.txt diff --git a/doc/src/compute_gyration_shape.txt b/doc/txt/compute_gyration_shape.txt similarity index 100% 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a/doc/src/compute_msd.txt b/doc/txt/compute_msd.txt similarity index 100% rename from doc/src/compute_msd.txt rename to doc/txt/compute_msd.txt diff --git a/doc/src/compute_msd_chunk.txt b/doc/txt/compute_msd_chunk.txt similarity index 100% rename from doc/src/compute_msd_chunk.txt rename to doc/txt/compute_msd_chunk.txt diff --git a/doc/src/compute_msd_nongauss.txt b/doc/txt/compute_msd_nongauss.txt similarity index 100% rename from doc/src/compute_msd_nongauss.txt rename to doc/txt/compute_msd_nongauss.txt diff --git a/doc/src/compute_omega_chunk.txt b/doc/txt/compute_omega_chunk.txt similarity index 100% rename from doc/src/compute_omega_chunk.txt rename to doc/txt/compute_omega_chunk.txt diff --git a/doc/src/compute_orientorder_atom.txt b/doc/txt/compute_orientorder_atom.txt similarity index 100% rename from doc/src/compute_orientorder_atom.txt rename to doc/txt/compute_orientorder_atom.txt diff --git a/doc/src/compute_pair.txt b/doc/txt/compute_pair.txt similarity index 100% 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doc/src/pair_lj_smooth_linear.txt rename to doc/txt/pair_lj_smooth_linear.txt diff --git a/doc/src/pair_lj_switch3_coulgauss.txt b/doc/txt/pair_lj_switch3_coulgauss.txt similarity index 100% rename from doc/src/pair_lj_switch3_coulgauss.txt rename to doc/txt/pair_lj_switch3_coulgauss.txt diff --git a/doc/src/pair_local_density.txt b/doc/txt/pair_local_density.txt similarity index 100% rename from doc/src/pair_local_density.txt rename to doc/txt/pair_local_density.txt diff --git a/doc/src/pair_lubricate.txt b/doc/txt/pair_lubricate.txt similarity index 100% rename from doc/src/pair_lubricate.txt rename to doc/txt/pair_lubricate.txt diff --git a/doc/src/pair_lubricateU.txt b/doc/txt/pair_lubricateU.txt similarity index 100% rename from doc/src/pair_lubricateU.txt rename to doc/txt/pair_lubricateU.txt diff --git a/doc/src/pair_mdf.txt b/doc/txt/pair_mdf.txt similarity index 100% rename from doc/src/pair_mdf.txt rename to doc/txt/pair_mdf.txt diff --git a/doc/src/pair_meam_spline.txt b/doc/txt/pair_meam_spline.txt similarity index 100% rename from doc/src/pair_meam_spline.txt rename to doc/txt/pair_meam_spline.txt diff --git a/doc/src/pair_meam_sw_spline.txt b/doc/txt/pair_meam_sw_spline.txt similarity index 100% rename from doc/src/pair_meam_sw_spline.txt rename to doc/txt/pair_meam_sw_spline.txt diff --git a/doc/src/pair_meamc.txt b/doc/txt/pair_meamc.txt similarity index 100% rename from doc/src/pair_meamc.txt rename to doc/txt/pair_meamc.txt diff --git a/doc/src/pair_meso.txt b/doc/txt/pair_meso.txt similarity index 100% rename from doc/src/pair_meso.txt rename to doc/txt/pair_meso.txt diff --git a/doc/src/pair_mgpt.txt b/doc/txt/pair_mgpt.txt similarity index 100% rename from doc/src/pair_mgpt.txt rename to doc/txt/pair_mgpt.txt diff --git a/doc/src/pair_mie.txt b/doc/txt/pair_mie.txt similarity index 100% rename from doc/src/pair_mie.txt rename to doc/txt/pair_mie.txt diff --git a/doc/src/pair_mm3_switch3_coulgauss.txt b/doc/txt/pair_mm3_switch3_coulgauss.txt similarity index 100% rename from doc/src/pair_mm3_switch3_coulgauss.txt rename to doc/txt/pair_mm3_switch3_coulgauss.txt diff --git a/doc/src/pair_modify.txt b/doc/txt/pair_modify.txt similarity index 100% rename from doc/src/pair_modify.txt rename to doc/txt/pair_modify.txt diff --git a/doc/src/pair_momb.txt b/doc/txt/pair_momb.txt similarity index 100% rename from doc/src/pair_momb.txt rename to doc/txt/pair_momb.txt diff --git a/doc/src/pair_morse.txt b/doc/txt/pair_morse.txt similarity index 100% rename from doc/src/pair_morse.txt rename to doc/txt/pair_morse.txt diff --git a/doc/src/pair_multi_lucy.txt b/doc/txt/pair_multi_lucy.txt similarity index 100% rename from doc/src/pair_multi_lucy.txt rename to doc/txt/pair_multi_lucy.txt diff --git a/doc/src/pair_multi_lucy_rx.txt b/doc/txt/pair_multi_lucy_rx.txt similarity index 100% rename from doc/src/pair_multi_lucy_rx.txt rename to doc/txt/pair_multi_lucy_rx.txt diff --git a/doc/src/pair_nb3b_harmonic.txt b/doc/txt/pair_nb3b_harmonic.txt similarity index 100% rename from doc/src/pair_nb3b_harmonic.txt rename to doc/txt/pair_nb3b_harmonic.txt diff --git a/doc/src/pair_nm.txt b/doc/txt/pair_nm.txt similarity index 100% rename from doc/src/pair_nm.txt rename to doc/txt/pair_nm.txt diff --git a/doc/src/pair_none.txt b/doc/txt/pair_none.txt similarity index 100% rename from doc/src/pair_none.txt rename to doc/txt/pair_none.txt diff --git a/doc/src/pair_oxdna.txt b/doc/txt/pair_oxdna.txt similarity index 100% rename from doc/src/pair_oxdna.txt rename to doc/txt/pair_oxdna.txt diff --git a/doc/src/pair_oxdna2.txt b/doc/txt/pair_oxdna2.txt similarity index 100% rename from doc/src/pair_oxdna2.txt rename to doc/txt/pair_oxdna2.txt diff --git a/doc/src/pair_peri.txt b/doc/txt/pair_peri.txt similarity index 100% rename from doc/src/pair_peri.txt rename to doc/txt/pair_peri.txt diff --git a/doc/src/pair_polymorphic.txt b/doc/txt/pair_polymorphic.txt similarity index 100% rename from doc/src/pair_polymorphic.txt rename to doc/txt/pair_polymorphic.txt diff --git a/doc/src/pair_python.txt b/doc/txt/pair_python.txt similarity index 100% rename from doc/src/pair_python.txt rename to doc/txt/pair_python.txt diff --git a/doc/src/pair_quip.txt b/doc/txt/pair_quip.txt similarity index 100% rename from doc/src/pair_quip.txt rename to doc/txt/pair_quip.txt diff --git a/doc/src/pair_reaxc.txt b/doc/txt/pair_reaxc.txt similarity index 100% rename from doc/src/pair_reaxc.txt rename to doc/txt/pair_reaxc.txt diff --git a/doc/src/pair_resquared.txt b/doc/txt/pair_resquared.txt similarity index 100% rename from doc/src/pair_resquared.txt rename to doc/txt/pair_resquared.txt diff --git a/doc/src/pair_sdk.txt b/doc/txt/pair_sdk.txt similarity index 100% rename from doc/src/pair_sdk.txt rename to doc/txt/pair_sdk.txt diff --git a/doc/src/pair_sdpd_taitwater_isothermal.txt b/doc/txt/pair_sdpd_taitwater_isothermal.txt similarity index 100% rename from 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a/doc/src/pair_snap.txt b/doc/txt/pair_snap.txt similarity index 100% rename from doc/src/pair_snap.txt rename to doc/txt/pair_snap.txt diff --git a/doc/src/pair_soft.txt b/doc/txt/pair_soft.txt similarity index 100% rename from doc/src/pair_soft.txt rename to doc/txt/pair_soft.txt diff --git a/doc/src/pair_sph_heatconduction.txt b/doc/txt/pair_sph_heatconduction.txt similarity index 100% rename from doc/src/pair_sph_heatconduction.txt rename to doc/txt/pair_sph_heatconduction.txt diff --git a/doc/src/pair_sph_idealgas.txt b/doc/txt/pair_sph_idealgas.txt similarity index 100% rename from doc/src/pair_sph_idealgas.txt rename to doc/txt/pair_sph_idealgas.txt diff --git a/doc/src/pair_sph_lj.txt b/doc/txt/pair_sph_lj.txt similarity index 100% rename from doc/src/pair_sph_lj.txt rename to doc/txt/pair_sph_lj.txt diff --git a/doc/src/pair_sph_rhosum.txt b/doc/txt/pair_sph_rhosum.txt similarity index 100% rename from doc/src/pair_sph_rhosum.txt rename to doc/txt/pair_sph_rhosum.txt diff --git a/doc/src/pair_sph_taitwater.txt b/doc/txt/pair_sph_taitwater.txt similarity index 100% rename from doc/src/pair_sph_taitwater.txt rename to doc/txt/pair_sph_taitwater.txt diff --git a/doc/src/pair_sph_taitwater_morris.txt b/doc/txt/pair_sph_taitwater_morris.txt similarity index 100% rename from doc/src/pair_sph_taitwater_morris.txt rename to doc/txt/pair_sph_taitwater_morris.txt diff --git a/doc/src/pair_spin_dipole.txt b/doc/txt/pair_spin_dipole.txt similarity index 100% rename from doc/src/pair_spin_dipole.txt rename to doc/txt/pair_spin_dipole.txt diff --git a/doc/src/pair_spin_dmi.txt b/doc/txt/pair_spin_dmi.txt similarity index 100% rename from doc/src/pair_spin_dmi.txt rename to doc/txt/pair_spin_dmi.txt diff --git a/doc/src/pair_spin_exchange.txt b/doc/txt/pair_spin_exchange.txt similarity index 100% rename from doc/src/pair_spin_exchange.txt rename to doc/txt/pair_spin_exchange.txt diff --git a/doc/src/pair_spin_magelec.txt b/doc/txt/pair_spin_magelec.txt similarity 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doc/txt/pair_table_rx.txt diff --git a/doc/src/pair_tersoff.txt b/doc/txt/pair_tersoff.txt similarity index 100% rename from doc/src/pair_tersoff.txt rename to doc/txt/pair_tersoff.txt diff --git a/doc/src/pair_tersoff_mod.txt b/doc/txt/pair_tersoff_mod.txt similarity index 100% rename from doc/src/pair_tersoff_mod.txt rename to doc/txt/pair_tersoff_mod.txt diff --git a/doc/src/pair_tersoff_zbl.txt b/doc/txt/pair_tersoff_zbl.txt similarity index 100% rename from doc/src/pair_tersoff_zbl.txt rename to doc/txt/pair_tersoff_zbl.txt diff --git a/doc/src/pair_thole.txt b/doc/txt/pair_thole.txt similarity index 100% rename from doc/src/pair_thole.txt rename to doc/txt/pair_thole.txt diff --git a/doc/src/pair_tri_lj.txt b/doc/txt/pair_tri_lj.txt similarity index 100% rename from doc/src/pair_tri_lj.txt rename to doc/txt/pair_tri_lj.txt diff --git a/doc/src/pair_ufm.txt b/doc/txt/pair_ufm.txt similarity index 100% rename from doc/src/pair_ufm.txt rename to doc/txt/pair_ufm.txt diff --git a/doc/src/pair_vashishta.txt b/doc/txt/pair_vashishta.txt similarity index 100% rename from doc/src/pair_vashishta.txt rename to doc/txt/pair_vashishta.txt diff --git a/doc/src/pair_write.txt b/doc/txt/pair_write.txt similarity index 100% rename from doc/src/pair_write.txt rename to doc/txt/pair_write.txt diff --git a/doc/src/pair_yukawa.txt b/doc/txt/pair_yukawa.txt similarity index 100% rename from doc/src/pair_yukawa.txt rename to doc/txt/pair_yukawa.txt diff --git a/doc/src/pair_yukawa_colloid.txt b/doc/txt/pair_yukawa_colloid.txt similarity index 100% rename from doc/src/pair_yukawa_colloid.txt rename to doc/txt/pair_yukawa_colloid.txt diff --git a/doc/src/pair_zbl.txt b/doc/txt/pair_zbl.txt similarity index 100% rename from doc/src/pair_zbl.txt rename to doc/txt/pair_zbl.txt diff --git a/doc/src/pair_zero.txt b/doc/txt/pair_zero.txt similarity index 100% rename from doc/src/pair_zero.txt rename to doc/txt/pair_zero.txt diff --git a/doc/src/pairs.txt b/doc/txt/pairs.txt similarity 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rename to doc/txt/read_data.txt diff --git a/doc/src/read_dump.txt b/doc/txt/read_dump.txt similarity index 100% rename from doc/src/read_dump.txt rename to doc/txt/read_dump.txt diff --git a/doc/src/read_restart.txt b/doc/txt/read_restart.txt similarity index 100% rename from doc/src/read_restart.txt rename to doc/txt/read_restart.txt diff --git a/doc/src/region.txt b/doc/txt/region.txt similarity index 100% rename from doc/src/region.txt rename to doc/txt/region.txt diff --git a/doc/src/replicate.txt b/doc/txt/replicate.txt similarity index 100% rename from doc/src/replicate.txt rename to doc/txt/replicate.txt diff --git a/doc/src/rerun.txt b/doc/txt/rerun.txt similarity index 100% rename from doc/src/rerun.txt rename to doc/txt/rerun.txt diff --git a/doc/src/reset_ids.txt b/doc/txt/reset_ids.txt similarity index 100% rename from doc/src/reset_ids.txt rename to doc/txt/reset_ids.txt diff --git a/doc/src/reset_timestep.txt b/doc/txt/reset_timestep.txt similarity index 100% rename from doc/src/reset_timestep.txt rename to doc/txt/reset_timestep.txt diff --git a/doc/src/restart.txt b/doc/txt/restart.txt similarity index 100% rename from doc/src/restart.txt rename to doc/txt/restart.txt diff --git a/doc/src/run.txt b/doc/txt/run.txt similarity index 100% rename from doc/src/run.txt rename to doc/txt/run.txt diff --git a/doc/src/run_style.txt b/doc/txt/run_style.txt similarity index 100% rename from doc/src/run_style.txt rename to doc/txt/run_style.txt diff --git a/doc/src/server.txt b/doc/txt/server.txt similarity index 100% rename from doc/src/server.txt rename to doc/txt/server.txt diff --git a/doc/src/server_mc.txt b/doc/txt/server_mc.txt similarity index 100% rename from doc/src/server_mc.txt rename to doc/txt/server_mc.txt diff --git a/doc/src/server_md.txt b/doc/txt/server_md.txt similarity index 100% rename from doc/src/server_md.txt rename to doc/txt/server_md.txt diff --git a/doc/src/set.txt b/doc/txt/set.txt similarity index 100% rename from doc/src/set.txt rename to doc/txt/set.txt diff --git a/doc/src/shell.txt b/doc/txt/shell.txt similarity index 100% rename from doc/src/shell.txt rename to doc/txt/shell.txt diff --git a/doc/src/special_bonds.txt b/doc/txt/special_bonds.txt similarity index 100% rename from doc/src/special_bonds.txt rename to doc/txt/special_bonds.txt diff --git a/doc/src/suffix.txt b/doc/txt/suffix.txt similarity index 100% rename from doc/src/suffix.txt rename to doc/txt/suffix.txt diff --git a/doc/src/tad.txt b/doc/txt/tad.txt similarity index 100% rename from doc/src/tad.txt rename to doc/txt/tad.txt diff --git a/doc/src/temper.txt b/doc/txt/temper.txt similarity index 100% rename from doc/src/temper.txt rename to doc/txt/temper.txt diff --git a/doc/src/temper_grem.txt b/doc/txt/temper_grem.txt similarity index 100% rename from doc/src/temper_grem.txt rename to doc/txt/temper_grem.txt diff --git a/doc/src/temper_npt.txt b/doc/txt/temper_npt.txt similarity index 100% rename from doc/src/temper_npt.txt rename to doc/txt/temper_npt.txt diff --git a/doc/src/thermo.txt b/doc/txt/thermo.txt similarity index 100% rename from doc/src/thermo.txt rename to doc/txt/thermo.txt diff --git a/doc/src/thermo_modify.txt b/doc/txt/thermo_modify.txt similarity index 100% rename from doc/src/thermo_modify.txt rename to doc/txt/thermo_modify.txt diff --git a/doc/src/thermo_style.txt b/doc/txt/thermo_style.txt similarity index 100% rename from doc/src/thermo_style.txt rename to doc/txt/thermo_style.txt diff --git a/doc/src/third_order.txt b/doc/txt/third_order.txt similarity index 100% rename from doc/src/third_order.txt rename to doc/txt/third_order.txt diff --git a/doc/src/timer.txt b/doc/txt/timer.txt similarity index 100% rename from doc/src/timer.txt rename to doc/txt/timer.txt diff --git a/doc/src/timestep.txt b/doc/txt/timestep.txt similarity index 100% rename from doc/src/timestep.txt rename to doc/txt/timestep.txt diff --git a/doc/src/uncompute.txt b/doc/txt/uncompute.txt similarity index 100% rename from doc/src/uncompute.txt rename to doc/txt/uncompute.txt diff --git a/doc/src/undump.txt b/doc/txt/undump.txt similarity index 100% rename from doc/src/undump.txt rename to doc/txt/undump.txt diff --git a/doc/src/unfix.txt b/doc/txt/unfix.txt similarity index 100% rename from doc/src/unfix.txt rename to doc/txt/unfix.txt diff --git a/doc/src/units.txt b/doc/txt/units.txt similarity index 100% rename from doc/src/units.txt rename to doc/txt/units.txt diff --git a/doc/src/variable.txt b/doc/txt/variable.txt similarity index 100% rename from doc/src/variable.txt rename to doc/txt/variable.txt diff --git a/doc/src/velocity.txt b/doc/txt/velocity.txt similarity index 100% rename from doc/src/velocity.txt rename to doc/txt/velocity.txt diff --git a/doc/src/write_coeff.txt b/doc/txt/write_coeff.txt similarity index 100% rename from doc/src/write_coeff.txt rename to doc/txt/write_coeff.txt diff --git a/doc/src/write_data.txt b/doc/txt/write_data.txt similarity index 100% rename from doc/src/write_data.txt rename to doc/txt/write_data.txt diff --git a/doc/src/write_dump.txt b/doc/txt/write_dump.txt similarity index 100% rename from doc/src/write_dump.txt rename to doc/txt/write_dump.txt diff --git a/doc/src/write_restart.txt b/doc/txt/write_restart.txt similarity index 100% rename from doc/src/write_restart.txt rename to doc/txt/write_restart.txt -- GitLab From 423a3bb99f9f8f294670c2f5a0f2516b3cd0c190 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 5 Nov 2019 14:22:17 -0500 Subject: [PATCH 479/487] Add initial version of updated tools from #1533 --- .../lammpsdoc/eqImg2mathjaxInline.py | 238 ++++++++++++++++++ .../converters/lammpsdoc/rst_anchor_check.py | 64 +++++ doc/utils/converters/setup.py | 2 +- 3 files changed, 303 insertions(+), 1 deletion(-) create mode 100644 doc/utils/converters/lammpsdoc/eqImg2mathjaxInline.py create mode 100644 doc/utils/converters/lammpsdoc/rst_anchor_check.py diff --git a/doc/utils/converters/lammpsdoc/eqImg2mathjaxInline.py b/doc/utils/converters/lammpsdoc/eqImg2mathjaxInline.py new file mode 100644 index 0000000000..6db83da7fd --- /dev/null +++ b/doc/utils/converters/lammpsdoc/eqImg2mathjaxInline.py @@ -0,0 +1,238 @@ +#! /usr/bin/env python3 +# LAMMPS Documentation Utilities +# +# Scan for duplicate anchor labels in documentation files +# +# Copyright (C) 2019 E. Anne Gunn +# Based largely on doc_anchor_check.py by Richard Berger +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +import argparse +import os +import re +import sys + + +# We only want to replace image lines where image is +# pulled from Eqs subfolder +image_pattern = re.compile(r'.*image:: Eqs/(.*)\.jpg') +tex_eq_pattern = re.compile(r'\$\$') +latex_begin_eq_pattern = re.compile(r'\\begin{equation}') +latex_end_eq_pattern = re.compile(r'\\end{equation}') +latex_begin_eqArray_pattern = re.compile(r'\\begin{eqnarray\*}') +latex_end_eqArray_pattern = re.compile(r'\\end{eqnarray\*}') + +imageMarker = ">>>image was here" +image_marker_pattern = re.compile(r'>>>image was here') +align_pattern = re.compile(r'.*:align: center') + +modifiedFileFolder = "src/modifiedRst/" +# Since this is a proof of concept implementation, +# skip any rst files that are known to cause problems +skipFileList = ["pair_tersoff_zbl.rst"] + +runReport = { +} + + +def checkForEquationStart(texLine): + eqType = None + texMatch = tex_eq_pattern.match(texLine) + if texMatch: + eqType = "texMatch" + else: + eqMatch = latex_begin_eq_pattern.match(texLine) + if eqMatch: + eqType = "eqMatch" + else: + eqArrayMatch = latex_begin_eqArray_pattern.match(texLine) + if eqArrayMatch: + eqType = "eqArrayMatch" + return eqType + + +def checkForEquationEnd(texLine, eqType): + endPattern = tex_eq_pattern + if eqType == "texMatch": + endPattern = tex_eq_pattern + elif eqType == "eqMatch": + endPattern = latex_end_eq_pattern + elif eqType == "eqArrayMatch": + endPattern = latex_end_eqArray_pattern + else: + print("***error: unexpected eqType %s, will look for tex delimiter" % eqType) + + endMatch = endPattern.match(texLine) + endFound = endMatch is not None + if endFound: + print("found pattern end, line: %s" % texLine) + return endFound + + +def startMathjax(): + mathjaxLines = [] + mathjaxLines.append(".. math::\n\n") + return mathjaxLines + + +def endMathjax(mathjaxLines): + mathjaxLines.append("\n") + mathjaxLines.append("%s\n" % imageMarker) + return mathjaxLines + + +def processFile(filename): + print("in processFile for filename: %s" % filename) + imageCount = 0 + + modifiedFileLines = [] + doWriteModifiedFile = False + with open(filename, 'rt') as f: + for line_number, line in enumerate(f): + m = image_pattern.match(line) + if m: + fileroot = m.group(1) + print("fileroot: {0}".format(fileroot)) + imageCount += 1 + texFilename = "src/Eqs/{0}.tex".format(fileroot) + print("will try to open %s" % texFilename) + eqType = None + eqLines = [] + try: + with open(texFilename, 'rt', encoding='utf-8') as t: + print("%s file opened ok" % texFilename) + eqLines = startMathjax() + try: + for dummy, texLine in enumerate(t): + #print(texLine) + if eqType == None: + eqType = checkForEquationStart(texLine) + if eqType != None: + print("equation type: {0}".format(eqType)) + else: + endFound = checkForEquationEnd(texLine, eqType) + if endFound != True: + eqLines.append(texLine) + else: + eqType = None + eqLines = endMathjax(eqLines) + print("Equation lines will be:") + print("-----------------------------") + print(*eqLines, sep="\n") + print("-----------------------------") + except UnicodeDecodeError: + print("UnicodeDecodeError reading file file %s, image markup will be left in place" % texFilename) + break + except EnvironmentError: + error = "could not open source tex file {0}, line: {1}".format(texFilename, line) + print(error) + print("image markup will be left in place") + if filename not in runReport: + runReport[filename] = [] + runReport[filename].append(error) + # put the image line we could not replace back into the output + eqLines.append(line) + if len(eqLines) > 0: + modifiedFileLines.extend(eqLines) + doWriteModifiedFile = True + eqLines = [] + else: + # not an equation line, so simply queue it up for output as is + modifiedFileLines.append(line) + if doWriteModifiedFile: + #print(*modifiedFileLines, sep="\n") + print("modifiedFileLines has %d lines before align center cleanup" % len(modifiedFileLines)) + # First, go through the file and pull out the lines where there is + # now an image file marker followed by an align center directive + deleteLines = [] + for lineNumber, line in enumerate(modifiedFileLines): + m = image_marker_pattern.match(line) + if m: + print("found image marker in line %d" % lineNumber) + n = align_pattern.match(modifiedFileLines[lineNumber+1]) + if n: + print("found align center") + deleteLines.append(lineNumber) + deleteLines.append(lineNumber+1) + #When deleting, always work from the back of the list to the front + for lineNumber in reversed(deleteLines): + print(lineNumber) + del modifiedFileLines[lineNumber] + print("modifiedFileLines has %d lines after align center cleanup" % len(modifiedFileLines)) + # Now we can actually write out the new contents + try: + if not os.path.exists(modifiedFileFolder): + os.makedirs(modifiedFileFolder) + nameParts = filename.split("/") + filenamePos = len(nameParts) - 1 + modFilePath = "{0}{1}".format(modifiedFileFolder, nameParts[filenamePos]) + modRst = open(modFilePath, "w") + for rstLine in modifiedFileLines: + modRst.write(rstLine) + modRst.close() + except OSError: + print('Error: Creating directory. ' + modifiedFileFolder) + return imageCount + + +def main(): + fileCount = 0 + totalImageCount = 0 + + parser = argparse.ArgumentParser(description='replace image markup in rst files with inline mathjax markup from .txt source of images') + parser.add_argument('files', metavar='file', nargs='+', help='one or more files to scan') + parsed_args = parser.parse_args() + + # TODO: make originalRst folder and copy src/*.rst files into it + + # Because we may decide to add files to the skip list between runs, + # if we have more than one file to process, + # remove the modified file folder so we don't end up with + # zombie modifications + if len(parsed_args.files) > 1: + for outputFile in os.listdir(modifiedFileFolder): + filePath = os.path.join(modifiedFileFolder, outputFile) + try: + if os.path.isfile(filePath): + os.unlink(filePath) + except Exception as e: + print(e) + sys.exit(1) + + for filename in parsed_args.files: + doSkip = False + for skipName in skipFileList: + if filename.find(skipName) != -1: + print("skipping file: %s" % filename) + doSkip = True + runReport[filename] = ["skipped based on skipFileList"] + break + if not doSkip: + fileCount += 1 + ic = processFile(filename) + totalImageCount += ic + + print("============================================") + print("Processed %d rst files." % fileCount) + print("Found %d image lines." % totalImageCount) + + for fileKey in runReport: + print("--------------------------------------------") + print("run report for %s:" % fileKey) + print(*runReport[fileKey], sep="\n") + + print("============================================") + +if __name__ == "__main__": + main() diff --git a/doc/utils/converters/lammpsdoc/rst_anchor_check.py b/doc/utils/converters/lammpsdoc/rst_anchor_check.py new file mode 100644 index 0000000000..9c097e7d0e --- /dev/null +++ b/doc/utils/converters/lammpsdoc/rst_anchor_check.py @@ -0,0 +1,64 @@ +#! /usr/bin/env python3 +# LAMMPS Documentation Utilities +# +# Scan for duplicate anchor labels in documentation files +# +# Copyright (C) 2017 Richard Berger +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +import re +import sys +import argparse + +def main(): + parser = argparse.ArgumentParser(description='scan for duplicate anchor labels in documentation files') + parser.add_argument('files', metavar='file', nargs='+', help='one or more files to scan') + parsed_args = parser.parse_args() + + anchor_pattern = re.compile(r'^\.\. _(.*):$') + anchors = {} + + for filename in parsed_args.files: + #print("filename: %s" % filename) + with open(filename, 'rt') as f: + for line_number, line in enumerate(f): + m = anchor_pattern.match(line) + if m: + label = m.group(1) + #print("found label: %s" % label) + if label in anchors: + anchors[label].append((filename, line_number+1)) + else: + anchors[label] = [(filename, line_number+1)] + + print("found %d anchor labels" % len(anchors)) + + count = 0 + + for label in sorted(anchors.keys()): + if len(anchors[label]) > 1: + print(label) + count += 1 + for filename, line_number in anchors[label]: + print(" - %s:%d" % (filename, line_number)) + + + if count > 0: + print("Found %d anchor label errors." % count) + sys.exit(1) + else: + print("No anchor label errors.") + +if __name__ == "__main__": + main() diff --git a/doc/utils/converters/setup.py b/doc/utils/converters/setup.py index f4656a7f69..d85669bcc1 100644 --- a/doc/utils/converters/setup.py +++ b/doc/utils/converters/setup.py @@ -13,6 +13,6 @@ setup(name='LAMMPS Documentation Utilities', entry_points = { "console_scripts": ['txt2html = lammpsdoc.txt2html:main', 'txt2rst = lammpsdoc.txt2rst:main', - 'doc_anchor_check = lammpsdoc.doc_anchor_check:main '] + 'rst_anchor_check = lammpsdoc.rst_anchor_check:main '] }, ) -- GitLab From 5e6694f3bcda89237fe8cb96903abfdd81413df2 Mon Sep 17 00:00:00 2001 From: Anne Gunn Date: Fri, 21 Jun 2019 08:34:32 -0600 Subject: [PATCH 480/487] Re-enabled conversion of equations arrays. Disabled works even worse --- .../lammpsdoc/eqImg2mathjaxInline.py | 41 +++++++++++++------ 1 file changed, 29 insertions(+), 12 deletions(-) diff --git a/doc/utils/converters/lammpsdoc/eqImg2mathjaxInline.py b/doc/utils/converters/lammpsdoc/eqImg2mathjaxInline.py index 6db83da7fd..353eed8b6e 100644 --- a/doc/utils/converters/lammpsdoc/eqImg2mathjaxInline.py +++ b/doc/utils/converters/lammpsdoc/eqImg2mathjaxInline.py @@ -21,6 +21,7 @@ import argparse import os import re +import shutil import sys @@ -37,7 +38,8 @@ imageMarker = ">>>image was here" image_marker_pattern = re.compile(r'>>>image was here') align_pattern = re.compile(r'.*:align: center') -modifiedFileFolder = "src/modifiedRst/" +modifiedRstFolder = "src/modifiedRst/" +safeRstFolder = "src/safeRst/" # Since this is a proof of concept implementation, # skip any rst files that are known to cause problems skipFileList = ["pair_tersoff_zbl.rst"] @@ -151,7 +153,13 @@ def processFile(filename): # not an equation line, so simply queue it up for output as is modifiedFileLines.append(line) if doWriteModifiedFile: - #print(*modifiedFileLines, sep="\n") + # We're going to write out a modified file, so first copy the original rst + # file into the original file folder. + nameParts = filename.split("/") + filenamePos = len(nameParts) - 1 + safeFilePath = "{0}{1}".format(safeRstFolder, nameParts[filenamePos]) + shutil.copyfile(filename, safeFilePath) + print("modifiedFileLines has %d lines before align center cleanup" % len(modifiedFileLines)) # First, go through the file and pull out the lines where there is # now an image file marker followed by an align center directive @@ -172,17 +180,13 @@ def processFile(filename): print("modifiedFileLines has %d lines after align center cleanup" % len(modifiedFileLines)) # Now we can actually write out the new contents try: - if not os.path.exists(modifiedFileFolder): - os.makedirs(modifiedFileFolder) - nameParts = filename.split("/") - filenamePos = len(nameParts) - 1 - modFilePath = "{0}{1}".format(modifiedFileFolder, nameParts[filenamePos]) + modFilePath = "{0}{1}".format(modifiedRstFolder, nameParts[filenamePos]) modRst = open(modFilePath, "w") for rstLine in modifiedFileLines: modRst.write(rstLine) modRst.close() except OSError: - print('Error: Creating directory. ' + modifiedFileFolder) + print('Error: Creating directory. ' + modifiedRstFolder) return imageCount @@ -193,16 +197,28 @@ def main(): parser = argparse.ArgumentParser(description='replace image markup in rst files with inline mathjax markup from .txt source of images') parser.add_argument('files', metavar='file', nargs='+', help='one or more files to scan') parsed_args = parser.parse_args() + print(parsed_args) - # TODO: make originalRst folder and copy src/*.rst files into it + if not os.path.exists(safeRstFolder): + os.makedirs(safeRstFolder) + if not os.path.exists(modifiedRstFolder): + os.makedirs(modifiedRstFolder) # Because we may decide to add files to the skip list between runs, # if we have more than one file to process, - # remove the modified file folder so we don't end up with + # files from both original and modified folders # zombie modifications if len(parsed_args.files) > 1: - for outputFile in os.listdir(modifiedFileFolder): - filePath = os.path.join(modifiedFileFolder, outputFile) + for outputFile in os.listdir(modifiedRstFolder): + filePath = os.path.join(modifiedRstFolder, outputFile) + try: + if os.path.isfile(filePath): + os.unlink(filePath) + except Exception as e: + print(e) + sys.exit(1) + for safeFile in os.listdir(safeRstFolder): + filePath = os.path.join(safeRstFolder, safeFile) try: if os.path.isfile(filePath): os.unlink(filePath) @@ -211,6 +227,7 @@ def main(): sys.exit(1) for filename in parsed_args.files: + print("filename: %s" % filename) doSkip = False for skipName in skipFileList: if filename.find(skipName) != -1: -- GitLab From c756e472aeab235f7ea7e939b45dba5abccddb73 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 5 Nov 2019 15:34:57 -0500 Subject: [PATCH 481/487] Remove Manual.txt and use variable for version --- doc/src/Manual.rst | 4 +- doc/txt/Manual.txt | 124 --------------------------------------------- 2 files changed, 2 insertions(+), 126 deletions(-) delete mode 100644 doc/txt/Manual.txt diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index c5485271e1..dd67a13427 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -1,8 +1,8 @@ LAMMPS Documentation #################### -30 Oct 2019 version -******************* +|version| version +***************** :doc:`What is a LAMMPS version? ` diff --git a/doc/txt/Manual.txt b/doc/txt/Manual.txt deleted file mode 100644 index 041a481547..0000000000 --- a/doc/txt/Manual.txt +++ /dev/null @@ -1,124 +0,0 @@ - - -LAMMPS Users Manual - - - - - - - -

    - - - -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html#comm) - -:line - -LAMMPS Documentation :c,h1 -30 Oct 2019 version :c,h2 - -"What is a LAMMPS version?"_Manual_version.html - -LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel -Simulator. - -LAMMPS is a classical molecular dynamics simulation code with a focus -on materials modeling. It was designed to run efficiently on parallel -computers. It was developed originally at Sandia National -Laboratories, a US Department of Energy facility. The majority of -funding for LAMMPS has come from the US Department of Energy (DOE). -LAMMPS is an open-source code, distributed freely under the terms of -the GNU Public License (GPL). - -The "LAMMPS website"_lws has a variety of information about the code. -It includes links to an on-line version of this manual, a "mailing -list"_http://lammps.sandia.gov/mail.html where users can post -questions, and a "GitHub site"_https://github.com/lammps/lammps where -all LAMMPS development is coordinated. - -:line - -The content for this manual is part of the LAMMPS distribution. You -can build a local copy of the Manual as HTML pages or a PDF file, by -following the steps on the "Manual build"_Manual_build.html doc page. -There is also a "Developer.pdf"_Developer.pdf document which gives -a brief description of the basic code structure of LAMMPS. - -:line - -Once you are familiar with LAMMPS, you may want to bookmark "this -page"_Commands.html since it gives quick access to a doc page for -every LAMMPS command. - - - - -"Introduction"_Intro.html :olb,l -"Install LAMMPS"_Install.html :l -"Build LAMMPS"_Build.html :l -"Run LAMMPS"_Run_head.html :l -"Commands"_Commands.html :l -"Optional packages"_Packages.html :l -"Accelerate performance"_Speed.html :l -"How-to discussions"_Howto.html :l -"Example scripts"_Examples.html :l -"Auxiliary tools"_Tools.html :l -"Modify & extend LAMMPS"_Modify.html :l -"Use Python with LAMMPS"_Python_head.html :l -"Errors"_Errors.html :l -"Building the LAMMPS manual"_Manual_build.html :l -:ole - - - - -- GitLab From c3e52c3c8cced95f63fcf87b14c1e96aec362175 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 5 Nov 2019 15:48:00 -0500 Subject: [PATCH 482/487] Use globs for style lists --- doc/src/angles.rst | 24 +----- doc/src/bonds.rst | 19 +---- doc/src/computes.rst | 131 +---------------------------- doc/src/dihedrals.rst | 34 +------- doc/src/fixes.rst | 184 +--------------------------------------- doc/src/impropers.rst | 17 +--- doc/src/pairs.rst | 125 +-------------------------- doc/txt/angles.txt | 30 ------- doc/txt/bonds.txt | 25 ------ doc/txt/dihedrals.txt | 40 --------- doc/txt/fixes.txt | 190 ------------------------------------------ doc/txt/pairs.txt | 131 ----------------------------- 12 files changed, 14 insertions(+), 936 deletions(-) delete mode 100644 doc/txt/angles.txt delete mode 100644 doc/txt/bonds.txt delete mode 100644 doc/txt/dihedrals.txt delete mode 100644 doc/txt/fixes.txt delete mode 100644 doc/txt/pairs.txt diff --git a/doc/src/angles.rst b/doc/src/angles.rst index 84a8fad6a8..79c52a5525 100644 --- a/doc/src/angles.rst +++ b/doc/src/angles.rst @@ -4,26 +4,6 @@ Angle Styles .. toctree:: :maxdepth: 1 + :glob: - angle_charmm - angle_class2 - angle_cosine - angle_cosine_buck6d - angle_cosine_delta - angle_cosine_periodic - angle_cosine_shift - angle_cosine_shift_exp - angle_cosine_squared - angle_cross - angle_dipole - angle_fourier - angle_fourier_simple - angle_harmonic - angle_hybrid - angle_mm3 - angle_none - angle_quartic - angle_sdk - angle_table - angle_zero - + angle_* diff --git a/doc/src/bonds.rst b/doc/src/bonds.rst index 55c9702171..3019e0c177 100644 --- a/doc/src/bonds.rst +++ b/doc/src/bonds.rst @@ -4,21 +4,6 @@ Bond Styles .. toctree:: :maxdepth: 1 + :glob: - bond_class2 - bond_fene - bond_fene_expand - bond_gromos - bond_harmonic - bond_harmonic_shift - bond_harmonic_shift_cut - bond_hybrid - bond_mm3 - bond_morse - bond_none - bond_nonlinear - bond_oxdna - bond_quartic - bond_table - bond_zero - + bond_* diff --git a/doc/src/computes.rst b/doc/src/computes.rst index 1bb603f39c..1c1819a444 100644 --- a/doc/src/computes.rst +++ b/doc/src/computes.rst @@ -4,133 +4,6 @@ Computes .. toctree:: :maxdepth: 1 + :glob: - compute_ackland_atom - compute_adf - compute_angle - compute_angle_local - compute_angmom_chunk - compute_basal_atom - compute_body_local - compute_bond - compute_bond_local - compute_centro_atom - compute_chunk_atom - compute_chunk_spread_atom - compute_cluster_atom - compute_cna_atom - compute_cnp_atom - compute_com - compute_com_chunk - compute_contact_atom - compute_coord_atom - compute_damage_atom - compute_dihedral - compute_dihedral_local - compute_dilatation_atom - compute_dipole_chunk - compute_displace_atom - compute_dpd - compute_dpd_atom - compute_edpd_temp_atom - compute_entropy_atom - compute_erotate_asphere - compute_erotate_rigid - compute_erotate_sphere - compute_erotate_sphere_atom - compute_event_displace - compute_fep - compute_global_atom - compute_group_group - compute_gyration - compute_gyration_chunk - compute_gyration_shape - compute_heat_flux - compute_hexorder_atom - compute_hma - compute_improper - compute_improper_local - compute_inertia_chunk - compute_ke - compute_ke_atom - compute_ke_atom_eff - compute_ke_eff - compute_ke_rigid - compute_meso_e_atom - compute_meso_rho_atom - compute_meso_t_atom - compute_momentum - compute_msd - compute_msd_chunk - compute_msd_nongauss - compute_omega_chunk - compute_orientorder_atom - compute_pair - compute_pair_local - compute_pe - compute_pe_atom - compute_plasticity_atom - compute_pressure - compute_pressure_cylinder - compute_pressure_uef - compute_property_atom - compute_property_chunk - compute_property_local - compute_ptm_atom - compute_rdf - compute_reduce - compute_reduce_chunk - compute_rigid_local - compute_saed - compute_slice - compute_smd_contact_radius - compute_smd_damage - compute_smd_hourglass_error - compute_smd_internal_energy - compute_smd_plastic_strain - compute_smd_plastic_strain_rate - compute_smd_rho - compute_smd_tlsph_defgrad - compute_smd_tlsph_dt - compute_smd_tlsph_num_neighs - compute_smd_tlsph_shape - compute_smd_tlsph_strain - compute_smd_tlsph_strain_rate - compute_smd_tlsph_stress - compute_smd_triangle_vertices - compute_smd_ulsph_num_neighs - compute_smd_ulsph_strain - compute_smd_ulsph_strain_rate - compute_smd_ulsph_stress - compute_smd_vol - compute_sna_atom - compute_spin - compute_stress_atom - compute_stress_mop - compute_tally - compute_tdpd_cc_atom - compute_temp - compute_temp_asphere - compute_temp_body - compute_temp_chunk - compute_temp_com - compute_temp_cs - compute_temp_deform - compute_temp_deform_eff - compute_temp_drude - compute_temp_eff - compute_temp_partial - compute_temp_profile - compute_temp_ramp - compute_temp_region - compute_temp_region_eff - compute_temp_rotate - compute_temp_sphere - compute_temp_uef - compute_ti - compute_torque_chunk - compute_vacf - compute_vcm_chunk - compute_voronoi_atom - compute_xrd - + compute_* diff --git a/doc/src/dihedrals.rst b/doc/src/dihedrals.rst index e14399fcb6..bab913f1c2 100644 --- a/doc/src/dihedrals.rst +++ b/doc/src/dihedrals.rst @@ -4,36 +4,6 @@ Dihedral Styles .. toctree:: :maxdepth: 1 + :glob: - dihedral_charmm - dihedral_class2 - dihedral_cosine_shift_exp - dihedral_fourier - dihedral_harmonic - dihedral_helix - dihedral_hybrid - dihedral_multi_harmonic - dihedral_nharmonic - dihedral_none - dihedral_opls - dihedral_quadratic - dihedral_spherical - dihedral_table - dihedral_table_cut - dihedral_zero - dihedral_charmm - dihedral_class2 - dihedral_cosine_shift_exp - dihedral_fourier - dihedral_harmonic - dihedral_helix - dihedral_hybrid - dihedral_multi_harmonic - dihedral_nharmonic - dihedral_none - dihedral_opls - dihedral_quadratic - dihedral_spherical - dihedral_table - dihedral_zero - + dihedral_* diff --git a/doc/src/fixes.rst b/doc/src/fixes.rst index 3678fcc853..5a85738c45 100644 --- a/doc/src/fixes.rst +++ b/doc/src/fixes.rst @@ -4,186 +4,6 @@ Fixes .. toctree:: :maxdepth: 1 + :glob: - fix_adapt - fix_adapt_fep - fix_addforce - fix_addtorque - fix_append_atoms - fix_atc - fix_atom_swap - fix_ave_atom - fix_ave_chunk - fix_ave_correlate - fix_ave_correlate_long - fix_ave_histo - fix_ave_time - fix_aveforce - fix_balance - fix_bocs - fix_bond_break - fix_bond_create - fix_bond_swap - fix_bond_react - fix_box_relax - fix_client_md - fix_cmap - fix_colvars - fix_controller - fix_deform - fix_deposit - fix_drag - fix_drude - fix_drude_transform - fix_dpd_energy - fix_dpd_source - fix_dt_reset - fix_efield - fix_ehex - fix_electron_stopping - fix_enforce2d - fix_eos_cv - fix_eos_table - fix_eos_table_rx - fix_evaporate - fix_external - fix_ffl - fix_filter_corotate - fix_flow_gauss - fix_freeze - fix_gcmc - fix_gld - fix_gle - fix_gravity - fix_grem - fix_halt - fix_heat - fix_hyper_global - fix_hyper_local - fix_imd - fix_indent - fix_ipi - fix_langevin - fix_langevin_drude - fix_langevin_eff - fix_langevin_spin - fix_latte - fix_lb_fluid - fix_lb_momentum - fix_lb_pc - fix_lb_rigid_pc_sphere - fix_lb_viscous - fix_lineforce - fix_manifoldforce - fix_meso - fix_meso_move - fix_meso_stationary - fix_momentum - fix_move - fix_mscg - fix_msst - fix_mvv_dpd - fix_neb - fix_neb_spin - fix_nh - fix_nh_eff - fix_nh_uef - fix_nph_asphere - fix_nph_body - fix_nph_sphere - fix_nphug - fix_npt_asphere - fix_npt_body - fix_npt_sphere - fix_nve - fix_nve_asphere - fix_nve_asphere_noforce - fix_nve_awpmd - fix_nve_body - fix_nve_dot - fix_nve_dotc_langevin - fix_nve_eff - fix_nve_limit - fix_nve_line - fix_nve_manifold_rattle - fix_nve_noforce - fix_nve_sphere - fix_nve_spin - fix_nve_tri - fix_nvk - fix_nvt_asphere - fix_nvt_body - fix_nvt_manifold_rattle - fix_nvt_sllod - fix_nvt_sllod_eff - fix_nvt_sphere - fix_oneway - fix_orient - fix_phonon - fix_pimd - fix_planeforce - fix_plumed - fix_poems - fix_pour - fix_precession_spin - fix_press_berendsen - fix_print - fix_property_atom - fix_python_invoke - fix_python_move - fix_qbmsst - fix_qeq - fix_qeq_comb - fix_qeq_reax - fix_qmmm - fix_qtb - fix_reaxc_bonds - fix_reaxc_species - fix_recenter - fix_restrain - fix_rhok - fix_rigid - fix_rigid_meso - fix_rx - fix_saed_vtk - fix_setforce - fix_shake - fix_shardlow - fix_smd - fix_smd_adjust_dt - fix_smd_integrate_tlsph - fix_smd_integrate_ulsph - fix_smd_move_triangulated_surface - fix_smd_setvel - fix_smd_wall_surface - fix_spring - fix_spring_chunk - fix_spring_rg - fix_spring_self - fix_srd - fix_store_force - fix_store_state - fix_temp_berendsen - fix_temp_csvr - fix_temp_rescale - fix_temp_rescale_eff - fix_tfmc - fix_thermal_conductivity - fix_ti_spring - fix_tmd - fix_ttm - fix_tune_kspace - fix_vector - fix_viscosity - fix_viscous - fix_wall - fix_wall_body_polygon - fix_wall_body_polyhedron - fix_wall_ees - fix_wall_gran - fix_wall_gran_region - fix_wall_piston - fix_wall_reflect - fix_wall_region - fix_wall_srd - + fix_* diff --git a/doc/src/impropers.rst b/doc/src/impropers.rst index c524004fc4..93b4776d2c 100644 --- a/doc/src/impropers.rst +++ b/doc/src/impropers.rst @@ -4,19 +4,6 @@ Improper Styles .. toctree:: :maxdepth: 1 + :glob: - improper_class2 - improper_cossq - improper_cvff - improper_distance - improper_distharm - improper_fourier - improper_harmonic - improper_hybrid - improper_inversion_harmonic - improper_none - improper_ring - improper_umbrella - improper_sqdistharm - improper_zero - + improper_* diff --git a/doc/src/pairs.rst b/doc/src/pairs.rst index 9124013161..4fdf2b2c69 100644 --- a/doc/src/pairs.rst +++ b/doc/src/pairs.rst @@ -4,127 +4,6 @@ Pair Styles .. toctree:: :maxdepth: 1 + :glob: - pair_adp - pair_agni - pair_airebo - pair_atm - pair_awpmd - pair_beck - pair_body_nparticle - pair_body_rounded_polygon - pair_body_rounded_polyhedron - pair_bop - pair_born - pair_brownian - pair_buck - pair_buck_long - pair_buck6d_coul_gauss - pair_charmm - pair_class2 - pair_colloid - pair_comb - pair_cosine_squared - pair_coul - pair_coul_diel - pair_coul_shield - pair_cs - pair_dipole - pair_dpd - pair_dpd_fdt - pair_drip - pair_dsmc - pair_e3b - pair_eam - pair_edip - pair_eff - pair_eim - pair_exp6_rx - pair_extep - pair_fep_soft - pair_gauss - pair_gayberne - pair_gran - pair_granular - pair_gromacs - pair_gw - pair_hbond_dreiding - pair_hybrid - pair_ilp_graphene_hbn - pair_kim - pair_kolmogorov_crespi_full - pair_kolmogorov_crespi_z - pair_lcbop - pair_lebedeva_z - pair_line_lj - pair_list - pair_lj - pair_lj96 - pair_lj_cubic - pair_lj_expand - pair_lj_long - pair_lj_smooth - pair_lj_smooth_linear - pair_lj_switch3_coulgauss - pair_local_density - pair_lubricate - pair_lubricateU - pair_mdf - pair_meamc - pair_meam_spline - pair_meam_sw_spline - pair_meso - pair_mgpt - pair_mie - pair_mm3_switch3_coulgauss - pair_momb - pair_morse - pair_multi_lucy - pair_multi_lucy_rx - pair_nb3b_harmonic - pair_nm - pair_none - pair_oxdna - pair_oxdna2 - pair_peri - pair_polymorphic - pair_python - pair_quip - pair_reaxc - pair_resquared - pair_sdk - pair_sdpd_taitwater_isothermal - pair_smd_hertz - pair_smd_tlsph - pair_smd_triangulated_surface - pair_smd_ulsph - pair_smtbq - pair_snap - pair_soft - pair_sph_heatconduction - pair_sph_idealgas - pair_sph_lj - pair_sph_rhosum - pair_sph_taitwater - pair_sph_taitwater_morris - pair_spin_dipole - pair_spin_dmi - pair_spin_exchange - pair_spin_magelec - pair_spin_neel - pair_srp - pair_sw - pair_table - pair_table_rx - pair_tersoff - pair_tersoff_mod - pair_tersoff_zbl - pair_thole - pair_tri_lj - pair_ufm - pair_vashishta - pair_yukawa - pair_yukawa_colloid - pair_zbl - pair_zero - + pair_* diff --git a/doc/txt/angles.txt b/doc/txt/angles.txt deleted file mode 100644 index 3d8a47b2eb..0000000000 --- a/doc/txt/angles.txt +++ /dev/null @@ -1,30 +0,0 @@ -Angle Styles :h1 - - diff --git a/doc/txt/bonds.txt b/doc/txt/bonds.txt deleted file mode 100644 index 48896e711c..0000000000 --- a/doc/txt/bonds.txt +++ /dev/null @@ -1,25 +0,0 @@ -Bond Styles :h1 - - diff --git a/doc/txt/dihedrals.txt b/doc/txt/dihedrals.txt deleted file mode 100644 index a862bf50a0..0000000000 --- a/doc/txt/dihedrals.txt +++ /dev/null @@ -1,40 +0,0 @@ -Dihedral Styles :h1 - - diff --git a/doc/txt/fixes.txt b/doc/txt/fixes.txt deleted file mode 100644 index d966b9a225..0000000000 --- a/doc/txt/fixes.txt +++ /dev/null @@ -1,190 +0,0 @@ -Fixes :h1 - - diff --git a/doc/txt/pairs.txt b/doc/txt/pairs.txt deleted file mode 100644 index 1f8f130e48..0000000000 --- a/doc/txt/pairs.txt +++ /dev/null @@ -1,131 +0,0 @@ -Pair Styles :h1 - - -- GitLab From 729eabd77146592763f3dd3ad4234cb428905c49 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 6 Nov 2019 08:32:07 -0500 Subject: [PATCH 483/487] make QUIP_LIBRARY setting consistent and backport change to .rst file only --- doc/rst/Build_extras.rst | 2 +- doc/src/Build_extras.txt | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/rst/Build_extras.rst b/doc/rst/Build_extras.rst index 49e3d5c801..6162940015 100644 --- a/doc/rst/Build_extras.rst +++ b/doc/rst/Build_extras.rst @@ -1258,7 +1258,7 @@ lib/quip/README file for details on how to do this. CMake will not download and build the QUIP library. But once you have done that, a CMake build of LAMMPS with "-D PKG\_USER-QUIP=yes" should -work. Set QUIP\_LIBRARIES if CMake cannot find the QUIP library. +work. Set QUIP\_LIBRARY if CMake cannot find the QUIP library. **Traditional make**\ : diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt index b315e244c5..114aeda7af 100644 --- a/doc/src/Build_extras.txt +++ b/doc/src/Build_extras.txt @@ -1034,11 +1034,11 @@ lib/quip/README file for details on how to do this. [CMake build]: --D QUIP_LIBRARIES=path # path to libquip.a (only needed if a custom location) :pre +-D QUIP_LIBRARY=path # path to libquip.a (only needed if a custom location) :pre CMake will not download and build the QUIP library. But once you have done that, a CMake build of LAMMPS with "-D PKG_USER-QUIP=yes" should -work. Set QUIP_LIBRARIES if CMake cannot find the QUIP library. +work. Set QUIP_LIBRARY if CMake cannot find the QUIP library. [Traditional make]: -- GitLab From 2fd9a2790263c5641540efd8b0e6d47f1dc9abdd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 6 Nov 2019 08:33:05 -0500 Subject: [PATCH 484/487] update kim_commands.rst from .txt file --- doc/rst/kim_commands.rst | 352 ++++++++++++++++++++++++++++++++++++--- 1 file changed, 326 insertions(+), 26 deletions(-) diff --git a/doc/rst/kim_commands.rst b/doc/rst/kim_commands.rst index e9393200d7..9f0b5a6775 100644 --- a/doc/rst/kim_commands.rst +++ b/doc/rst/kim_commands.rst @@ -9,6 +9,9 @@ kim\_interactions command kim\_query command ================== +kim\_param command +================== + Syntax """""" @@ -18,15 +21,36 @@ Syntax kim_init model user_units unitarg kim_interactions typeargs kim_query variable formatarg query_function queryargs + kim_param get param_name index_range variables formatarg + kim_param set param_name index_range values + +.. _formatarg\_options: + + * model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM) * user\_units = the LAMMPS :doc:`units ` style assumed in the LAMMPS input script * unitarg = *unit\_conversion\_mode* (optional) * typeargs = atom type to species mapping (one entry per atom type) or *fixed\_types* for models with a preset fixed mapping -* variable = name of a (string style) variable where the result of the query is stored -* formatarg = *split* (optional) +* variable(s) = single name or list of names of (string style) LAMMPS variable(s) where a query result or parameter get result is stored. Variables that do not exist will be created by the command. +* formatarg = *list, split, or explicit* (optional): + + .. parsed-literal:: + + *list* = returns a single string with a list of space separated values + (e.g. "1.0 2.0 3.0"), which is placed in a LAMMPS variable as + defined by the *variable* argument. [default for *kim_query*] + *split* = returns the values separately in new variables with names based + on the prefix specified in *variable* and a number appended to + indicate which element in the list of values is in the variable. + *explicit* = returns the values separately in one more more variable names + provided as arguments that preceed *formatarg*\ . [default for *kim_param*] + * query\_function = name of the OpenKIM web API query function to be used * queryargs = a series of *keyword=value* pairs that represent the web query; supported keywords depend on the query function +* param\_name = name of a KIM portable model parameter +* index\_range = KIM portable model parameter index range (an integer for a single element, or pair of integers separated by a colon for a range of elements) +* values = new value(s) to replace the current value(s) of a KIM portable model parameter Examples """""""" @@ -39,9 +63,11 @@ Examples kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode kim_interactions C H O - Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolvents Polymers__SM_039297821658_000 real + kim_init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 real kim_interactions fixed_types kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"] + kim_param get gamma 1 varGamma + kim_param set gamma 1 3.0 Description """"""""""" @@ -90,6 +116,10 @@ Types of IMs in OpenKIM There are two types of IMs archived in OpenKIM: +.. _PM\_type: + + + 1. The first type is called a *KIM Portable Model* (PM). A KIM PM is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran) that conforms to the KIM Application Programming Interface (`KIM API `_) Portable Model Interface (PMI) standard. A KIM PM will work seamlessly with any simulation code that supports the KIM API/PMI standard (including LAMMPS; see `complete list of supported codes `_). 2. The second type is called a *KIM Simulator Model* (SM). A KIM SM is an IM that is implemented natively within a simulation code (\ *simulator*\ ) that supports the KIM API Simulator Model Interface (SMI); in this case LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. @@ -126,7 +156,7 @@ The URL for the Model Page is constructed from the https://openkim.org/id/extended_KIM_ID -For example for the Stillinger-Weber potential +For example, for the Stillinger--Weber potential listed above the Model Page is located at: @@ -224,7 +254,8 @@ potential for Al: The above script will end with an error in the *kim\_init* line if the IM is changed to another potential for Al that does not work with *metal* -units. To address this *kim\_init* offers the *unit\_conversion\_mode*. +units. To address this *kim\_init* offers the *unit\_conversion\_mode* +as shown below. If unit conversion mode *is* active, then *kim\_init* calls the LAMMPS :doc:`units ` command to set the units to the IM's required or preferred units. Conversion factors between the IM's units and the *user\_units* @@ -284,7 +315,7 @@ will work correctly for any IM for Al (KIM PM or SM) selected by the *kim\_init* command. Care must be taken to apply unit conversion to dimensional variables read in -from a file. For example if a configuration of atoms is read in from a +from a file. For example, if a configuration of atoms is read in from a dump file using the :doc:`read\_dump ` command, the following can be done to convert the box and all atomic positions to the correct units: @@ -408,14 +439,40 @@ Using OpenKIM Web Queries in LAMMPS (*kim\_query*) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ The *kim\_query* command performs a web query to retrieve the predictions -of the IM set by *kim\_init* for material properties archived in -`OpenKIM `_. The *kim\_query* command must be preceded -by a *kim\_init* command. The result of the query is stored in a -:doc:`string style variable `, the name of which is given as the first -argument of the *kim\_query command*. (For the case of multiple -return values, the optional *split* keyword can be used after the -variable name to separate the results into multiple variables; see -the :ref:`example ` below.) +of an IM set by *kim\_init* for material properties archived in +`OpenKIM `_. + +.. note:: + + The *kim\_query* command must be preceded by a *kim\_init* command. + +The syntax for the *kim\_query* command is as follows: + + +.. parsed-literal:: + + kim_query variable formatarg query_function queryargs + +The result of the query is stored in one or more +:doc:`string style variables ` as determined by the +optional *formatarg* argument :ref:`documented above `. +For the "list" setting of *formatarg* (or if *formatarg* is not +specified), the result is returned as a space-separated list of +values in *variable*\ . +The *formatarg* keyword "split" separates the result values into +individual variables of the form *prefix\_I*, where *prefix* is set to the +*kim\_query* *variable* argument and *I* ranges from 1 to the number of +returned values. The number and order of the returned values is determined +by the type of query performed. (Note that the "explicit" setting of +*formatarg* is not supported by *kim\_query*.) + +.. note:: + + *kim\_query* only supports queries that return a single result or + an array of values. More complex queries that return a JSON structure + are not currently supported. An attempt to use *kim\_query* in such + cases will generate an error. + The second required argument *query\_function* is the name of the query function to be called (e.g. *get\_lattice\_constant\_cubic*). All following :doc:`arguments ` are parameters handed over to @@ -443,8 +500,8 @@ is available on the OpenKIM webpage at `query documentation `_ to see which methods are available for a given *query function*\ . -*kim\_query* Usage Examples and Further Clarifications: -""""""""""""""""""""""""""""""""""""""""""""""""""""""" +*kim\_query* Usage Examples and Further Clarifications +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ The data obtained by *kim\_query* commands can be used as part of the setup or analysis phases of LAMMPS simulations. Some examples are given below. @@ -473,10 +530,6 @@ Note that in *unit\_conversion\_mode* the results obtained from a For example, in the above script, the lattice command would need to be changed to: "lattice fcc ${a0}\*${\_u_distance}". -.. _split\_example: - - - **Define an equilibrium hcp crystal** @@ -494,12 +547,11 @@ changed to: "lattice fcc ${a0}\*${\_u_distance}". In this case the *kim\_query* returns two arguments (since the hexagonal close packed (hcp) structure has two independent lattice constants). -The default behavior of *kim\_query* returns the result as a string -with the values separated by commas. The optional keyword *split* -separates the result values into individual variables of the form -*prefix\_I*, where *prefix* is set to the the *kim\_query* *variable* argument -and *I* ranges from 1 to the number of returned values. The number and order of -the returned values is determined by the type of query performed. +The *formatarg* keyword "split" places the two values into +the variables *latconst\_1* and *latconst\_2*. (These variables are +created if they do not already exist.) For convenience the variables +*a0* and *c0* are created in order to make the remainder of the +input script more readable. **Define a crystal at finite temperature accounting for thermal expansion** @@ -560,6 +612,254 @@ ideal fcc cohesive energy of the atoms in the system obtained from from these programs are queried is tracked. No other information about the nature of the query or its source is recorded. +Accessing KIM Model Parameters from LAMMPS (*kim\_param*) +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +All IMs are functional forms containing a set of +parameters. The values of these parameters are typically +selected to best reproduce a training set of quantum mechanical +calculations or available experimental data. For example, a +Lennard-Jones potential intended to model argon might have the values of +its two parameters, epsilon and sigma, fit to the +dimer dissociation energy or thermodynamic properties at a critical point +of the phase diagram. + +Normally a user employing an IM should not modify its parameters since, +as noted above, these are selected to reproduce material properties. +However, there are cases where accessing and modifying IM parameters +is desired, such as for assessing uncertainty, fitting an IM, +or working with an ensemble of IMs. As explained :ref:`above `, +IMs archived in OpenKIM are either Portable Models (PMs) or +Simulator Models (SMs). KIM PMs are complete independent implementations +of an IM, whereas KIM SMs are wrappers to an IM implemented within LAMMPS. +Two different mechanisms are provided for accessing IM parameters in these +two cases: + +* For a KIM PM, the *kim\_param* command can be used to *get* and *set* the values of the PM's parameters as explained below. +* For a KIM SM, the user should consult the documentation page for the specific IM and follow instructions there for how to modify its parameters (if possible). + +The *kim\_param get* and *kim\_param set* commands provide an interface +to access and change the parameters of a KIM PM that "publishes" its +parameters and makes them publicly available (see the +`KIM API documentation `_ +for details). + +.. note:: + + The *kim\_param get/set* commands must be preceded by *kim\_init*. + The *kim\_param set* command must additionally be preceded by a + *kim\_interactions* command (or alternatively by a *pair\_style kim* + and *pair\_coeff* commands). The *kim\_param set* command may be used wherever a *pair\_coeff* command may occur. + +The syntax for the *kim\_param* command is as follows: + + +.. parsed-literal:: + + kim_param get param_name index_range variable formatarg + kim_param set param_name index_range values + +Here, *param\_name* is the name of a KIM PM parameter (which is published +by the PM and available for access). The specific string used to identify +a parameter is defined by the PM. For example, for the +`Stillinger--Weber (SW) potential in OpenKIM `_, +the parameter names are *A, B, p, q, sigma, gamma, cutoff, lambda, costheta0*\ . + +.. note:: + + The list of all the parameters that a PM exposes for access/mutation are + automatically written to the lammps log file when *kim\_init* is called. + +Each published parameter of a KIM PM takes the form of an array of +numerical values. The array can contain one element for a single-valued +parameter, or a set of values. For example, the +`multispecies SW potential for the Zn-Cd-Hg-S-Se-Te system `_ +has the same parameter names as the +`single-species SW potential `_, +but each parameter array contains 21 entries that correspond to the parameter +values used for each pairwise combination of the model's six supported species +(this model does not have parameters specific to individual ternary +combinations of its supported species). + +The *index\_range* argument may either be an integer referring to +a specific element within the array associated with the parameter +specified by *param\_name*, or a pair of integers separated by a colon +that refer to a slice of this array. In both cases, one-based indexing is +used to refer to the entries of the array. + +The result of a *get* operation for a specific *index\_range* is stored in +one or more :doc:`LAMMPS string style variables ` as determined +by the optional *formatarg* argument :ref:`documented above. ` +If not specified, the default for *formatarg* is "explicit" for the +*kim\_param* command. + +For the case where the result is an array with multiple values +(i.e. *index\_range* contains a range), the optional "split" or "explicit" +*formatarg* keywords can be used to separate the results into multiple +variables; see the examples below. +Multiple parameters can be retrieved with a single call to *kim\_param get* +by repeating the argument list following *get*\ . + +For a *set* operation, the *values* argument contains the new value(s) +for the element(s) of the parameter specified by *index\_range*. For the case +where multiple values are being set, *values* contains a set of values +separated by spaces. Multiple parameters can be set with a single call to +*kim\_param set* by repeating the argument list following *set*\ . + +*kim\_param* Usage Examples and Further Clarifications +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Examples of getting and setting KIM PM parameters with further +clarifications are provided below. + +**Getting a scalar parameter** + + +.. parsed-literal:: + + kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal + ... + kim_param get A 1 VARA + +In this case, the value of the SW *A* parameter is retrieved and placed +in the LAMMPS variable *VARA*\ . The variable *VARA* can be used +in the remainder of the input script in the same manner as any other +LAMMPS variable. + +**Getting multiple scalar parameters with a single call** + + +.. parsed-literal:: + + kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal + ... + kim_param get A 1 VARA B 1 VARB + +This retrieves the *A* and *B* parameters of the SW potential and stores +them in the LAMMPS variables *VARA* and *VARB*\ . + +**Getting a range of values from a parameter** + +There are several options when getting a range of values from a parameter +determined by the *formatarg* argument. + + +.. parsed-literal:: + + kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal + ... + kim_param get lambda 7:9 LAM_TeTe LAM_TeZn LAM_TeSe + +In this case, *formatarg* is not specified and therefore the default +"explicit" mode is used. (The behavior would be the same if the word +*explicit* were added after *LAM\_TeSe*.) Elements 7, 8 and 9 of parameter +lambda retrieved by the *get* operation are placed in the LAMMPS variables +*LAM\_TeTe*, *LAM\_TeZn* and *LAM\_TeSe*, respectively. + +.. note:: + + In the above example, elements 7--9 of the lambda parameter correspond + to Te-Te, Te-Zm and Te-Se interactions. This can be determined by visiting + the `model page for the specified potential `_ + and looking at its parameter file linked to at the bottom of the page + (file with .param ending) and consulting the README documentation + provided with the driver for the PM being used. A link to the driver + is provided at the top of the model page. + + +.. parsed-literal:: + + kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal + ... + kim_param get lambda 15:17 LAMS list + variable LAM_VALUE index ${LAMS} + label loop_on_lambda + ... + ... do something with current value of lambda + ... + next LAM_VALUE + jump SELF loop_on_lambda + +In this case, the "list" mode of *formatarg* is used. +The result of the *get* operation is stored in the LAMMPS variable +*LAMS* as a string containing the three retrieved values separated +by spaces, e.g "1.0 2.0 3.0". This can be used in LAMMPS with an +*index* variable to access the values one at a time within a loop +as shown in the example. At each iteration of the loop *LAM\_VALUE* +contains the current value of lambda. + + +.. parsed-literal:: + + kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal + ... + kim_param get lambda 15:17 LAM split + +In this case, the "split" mode of *formatarg* is used. +The three values retrieved by the *get* operation are stored in +the three LAMMPS variables *LAM\_15*, *LAM\_16* and *LAM\_17*. +The provided name "LAM" is used as prefix and the location in +the lambda array is appended to create the variable names. + +**Setting a scalar parameter** + + +.. parsed-literal:: + + kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal + ... + kim_interactions Si + kim_param set gamma 1 2.6 + +Here, the SW potential's gamma parameter is set to 2.6. Note that the *get* +and *set* commands work together, so that a *get* following a *set* +operation will return the new value that was set. For example: + + +.. parsed-literal:: + + ... + kim_interactions Si + kim_param get gamma 1 ORIG_GAMMA + kim_param set gamma 1 2.6 + kim_param get gamma 1 NEW_GAMMA + ... + print "original gamma = ${ORIG_GAMMA}, new gamma = ${NEW_GAMMA}" + +Here, *ORIG\_GAMMA* will contain the original gamma value for the SW +potential, while *NEW\_GAMMA* will contain the value 2.6. + +**Setting multiple scalar parameters with a single call** + + +.. parsed-literal:: + + kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal + ... + kim_interactions Cd Te + variable VARG equal 2.6 + variable VARS equal 2.0951 + kim_param set gamma 1 ${VARG} sigma 3 ${VARS} + +In this case, the first element of the *gamma* parameter and +third element of the *sigma* parameter are set to 2.6 and 2.0951, +respectively. This example also shows how LAMMPS variables can +be used when setting parameters. + +**Setting a range of values of a parameter** + + +.. parsed-literal:: + + kim_init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal + ... + kim_interactions Cd Te Zn Se Hg S + kim_param set sigma 2:6 2.35214 2.23869 2.04516 2.43269 1.80415 + +In this case, elements 2 through 6 of the parameter *sigma* +are set to the values 2.35214, 2.23869, 2.04516, 2.43269 and 1.80415 in +order. + Citation of OpenKIM IMs ----------------------- -- GitLab From eaef8089a1f3b714dca4d46513446f5ac9af2079 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 6 Nov 2019 16:53:43 -0500 Subject: [PATCH 485/487] Add LAMMPSLexer for LAMMPS code-blocks in docs --- doc/src/Commands_input.rst | 4 +- doc/src/Commands_parse.rst | 14 ++- doc/txt/Commands_input.txt | 60 ----------- doc/txt/Commands_parse.txt | 136 ------------------------- doc/utils/sphinx-config/LAMMPSLexer.py | 57 +++++++++++ doc/utils/sphinx-config/conf.py | 6 ++ 6 files changed, 74 insertions(+), 203 deletions(-) delete mode 100644 doc/txt/Commands_input.txt delete mode 100644 doc/txt/Commands_parse.txt create mode 100644 doc/utils/sphinx-config/LAMMPSLexer.py diff --git a/doc/src/Commands_input.rst b/doc/src/Commands_input.rst index 39b11d2639..ce93f65d81 100644 --- a/doc/src/Commands_input.rst +++ b/doc/src/Commands_input.rst @@ -17,7 +17,7 @@ one line at a time and each command takes effect when it is read. Thus this sequence of commands: -.. parsed-literal:: +.. code-block:: LAMMPS timestep 0.5 run 100 @@ -26,7 +26,7 @@ Thus this sequence of commands: does something different than this sequence: -.. parsed-literal:: +.. code-block:: LAMMPS run 100 timestep 0.5 diff --git a/doc/src/Commands_parse.rst b/doc/src/Commands_parse.rst index c79dcab4e1..91a11089a8 100644 --- a/doc/src/Commands_parse.rst +++ b/doc/src/Commands_parse.rst @@ -22,6 +22,10 @@ comment after a trailing "&" character will prevent the command from continuing on the next line. Also note that for multi-line commands a single leading "#" will comment out the entire command. +.. code-block:: LAMMPS + + # this is a comment + (3) The line is searched repeatedly for $ characters, which indicate variables that are replaced with a text string. See an exception in (6). @@ -47,7 +51,7 @@ to use numeric formulas in an input script without having to assign them to variable names. For example, these 3 input script lines: -.. parsed-literal:: +.. code-block:: LAMMPS variable X equal (xlo+xhi)/2+sqrt(v_area) region 1 block $X 2 INF INF EDGE EDGE @@ -56,7 +60,7 @@ them to variable names. For example, these 3 input script lines: can be replaced by -.. parsed-literal:: +.. code-block:: LAMMPS region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE @@ -72,7 +76,7 @@ specified a high-precision "%.20g" is used as the default. This can be useful for formatting print output to a desired precision: -.. parsed-literal:: +.. code-block:: LAMMPS print "Final energy per atom: $(pe/atoms:%10.3f) eV/atom" @@ -81,7 +85,7 @@ contain nested $ characters for other variables to substitute for. Thus you cannot do this: -.. parsed-literal:: +.. code-block:: LAMMPS variable a equal 2 variable b2 equal 4 @@ -113,7 +117,7 @@ can be enclosed in triple quotes, in which case "&" characters are not needed. For example: -.. parsed-literal:: +.. code-block:: LAMMPS print "Volume = $v" print 'Volume = $v' diff --git a/doc/txt/Commands_input.txt b/doc/txt/Commands_input.txt deleted file mode 100644 index 8b3dda741b..0000000000 --- a/doc/txt/Commands_input.txt +++ /dev/null @@ -1,60 +0,0 @@ -"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS -Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -LAMMPS input scripts :h3 - -LAMMPS executes by reading commands from a input script (text file), -one line at a time. When the input script ends, LAMMPS exits. Each -command causes LAMMPS to take some action. It may set an internal -variable, read in a file, or run a simulation. Most commands have -default settings, which means you only need to use the command if you -wish to change the default. - -In many cases, the ordering of commands in an input script is not -important. However the following rules apply: - -(1) LAMMPS does not read your entire input script and then perform a -simulation with all the settings. Rather, the input script is read -one line at a time and each command takes effect when it is read. -Thus this sequence of commands: - -timestep 0.5 -run 100 -run 100 :pre - -does something different than this sequence: - -run 100 -timestep 0.5 -run 100 :pre - -In the first case, the specified timestep (0.5 fs) is used for two -simulations of 100 timesteps each. In the 2nd case, the default -timestep (1.0 fs) is used for the 1st 100 step simulation and a 0.5 fs -timestep is used for the 2nd one. - -(2) Some commands are only valid when they follow other commands. For -example you cannot set the temperature of a group of atoms until atoms -have been defined and a group command is used to define which atoms -belong to the group. - -(3) Sometimes command B will use values that can be set by command A. -This means command A must precede command B in the input script if it -is to have the desired effect. For example, the -"read_data"_read_data.html command initializes the system by setting -up the simulation box and assigning atoms to processors. If default -values are not desired, the "processors"_processors.html and -"boundary"_boundary.html commands need to be used before read_data to -tell LAMMPS how to map processors to the simulation box. - -Many input script errors are detected by LAMMPS and an ERROR or -WARNING message is printed. The "Errors"_Errors.html doc page gives -more information on what errors mean. The documentation for each -command lists restrictions on how the command can be used. - diff --git a/doc/txt/Commands_parse.txt b/doc/txt/Commands_parse.txt deleted file mode 100644 index 13a4c2699d..0000000000 --- a/doc/txt/Commands_parse.txt +++ /dev/null @@ -1,136 +0,0 @@ -"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS -Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -Parsing rules for input scripts :h3 - -Each non-blank line in the input script is treated as a command. -LAMMPS commands are case sensitive. Command names are lower-case, as -are specified command arguments. Upper case letters may be used in -file names or user-chosen ID strings. - -Here are 6 rules for how each line in the input script is parsed by -LAMMPS: - -(1) If the last printable character on the line is a "&" character, -the command is assumed to continue on the next line. The next line is -concatenated to the previous line by removing the "&" character and -line break. This allows long commands to be continued across two or -more lines. See the discussion of triple quotes in (6) for how to -continue a command across multiple line without using "&" characters. - -(2) All characters from the first "#" character onward are treated as -comment and discarded. See an exception in (6). Note that a -comment after a trailing "&" character will prevent the command from -continuing on the next line. Also note that for multi-line commands a -single leading "#" will comment out the entire command. - -(3) The line is searched repeatedly for $ characters, which indicate -variables that are replaced with a text string. See an exception in -(6). - -If the $ is followed by curly brackets, then the variable name is the -text inside the curly brackets. If no curly brackets follow the $, -then the variable name is the single character immediately following -the $. Thus $\{myTemp\} and $x refer to variable names "myTemp" and -"x". - -How the variable is converted to a text string depends on what style -of variable it is; see the "variable"_variable.html doc page for details. -It can be a variable that stores multiple text strings, and return one -of them. The returned text string can be multiple "words" (space -separated) which will then be interpreted as multiple arguments in the -input command. The variable can also store a numeric formula which -will be evaluated and its numeric result returned as a string. - -As a special case, if the $ is followed by parenthesis, then the text -inside the parenthesis is treated as an "immediate" variable and -evaluated as an "equal-style variable"_variable.html. This is a way -to use numeric formulas in an input script without having to assign -them to variable names. For example, these 3 input script lines: - -variable X equal (xlo+xhi)/2+sqrt(v_area) -region 1 block $X 2 INF INF EDGE EDGE -variable X delete :pre - -can be replaced by - -region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE :pre - -so that you do not have to define (or discard) a temporary variable X. - -Additionally, the "immediate" variable expression may be followed by a -colon, followed by a C-style format string, e.g. ":%f" or ":%.10g". -The format string must be appropriate for a double-precision -floating-point value. The format string is used to output the result -of the variable expression evaluation. If a format string is not -specified a high-precision "%.20g" is used as the default. - -This can be useful for formatting print output to a desired precision: - -print "Final energy per atom: $(pe/atoms:%10.3f) eV/atom" :pre - -Note that neither the curly-bracket or immediate form of variables can -contain nested $ characters for other variables to substitute for. -Thus you cannot do this: - -variable a equal 2 -variable b2 equal 4 -print "B2 = $\{b$a\}" :pre - -Nor can you specify this $($x-1.0) for an immediate variable, but -you could use $(v_x-1.0), since the latter is valid syntax for an -"equal-style variable"_variable.html. - -See the "variable"_variable.html command for more details of how -strings are assigned to variables and evaluated, and how they can be -used in input script commands. - -(4) The line is broken into "words" separated by white-space (tabs, -spaces). Note that words can thus contain letters, digits, -underscores, or punctuation characters. - -(5) The first word is the command name. All successive words in the -line are arguments. - -(6) If you want text with spaces to be treated as a single argument, -it can be enclosed in either single or double or triple quotes. A -long single argument enclosed in single or double quotes can span -multiple lines if the "&" character is used, as described above. When -the lines are concatenated together (and the "&" characters and line -breaks removed), the text will become a single line. If you want -multiple lines of an argument to retain their line breaks, the text -can be enclosed in triple quotes, in which case "&" characters are not -needed. For example: - -print "Volume = $v" -print 'Volume = $v' -if "$\{steps\} > 1000" then quit -variable a string "red green blue & - purple orange cyan" -print """ -System volume = $v -System temperature = $t -""" :pre - -In each case, the single, double, or triple quotes are removed when -the single argument they enclose is stored internally. - -See the "dump modify format"_dump_modify.html, "print"_print.html, -"if"_if.html, and "python"_python.html commands for examples. - -A "#" or "$" character that is between quotes will not be treated as a -comment indicator in (2) or substituted for as a variable in (3). - -NOTE: If the argument is itself a command that requires a quoted -argument (e.g. using a "print"_print.html command as part of an -"if"_if.html or "run every"_run.html command), then single, double, or -triple quotes can be nested in the usual manner. See the doc pages -for those commands for examples. Only one of level of nesting is -allowed, but that should be sufficient for most use cases. - diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py new file mode 100644 index 0000000000..6436be410d --- /dev/null +++ b/doc/utils/sphinx-config/LAMMPSLexer.py @@ -0,0 +1,57 @@ +from pygments.lexer import RegexLexer, words +from pygments.token import * + +LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style", +"balance", "bond_coeff", "bond_style", "bond_write", "boundary", "box", +"change_box", "clear", "comm_modify", "comm_style", "compute", +"compute_modify", "create_atoms", "create_bonds", "create_box", "delete_atoms", +"delete_bonds", "dielectric", "dihedral_coeff", "dihedral_style", "dimension", +"displace_atoms", "dump", "dump_modify", "dynamical_matrix", "echo", "fix", +"fix_modify", "group", "group2ndx", "hyper", "if", "improper_coeff", +"improper_style", "include", "info", "jump", "kim_init", "kim_interactions", +"kim_param", "kim_query", "kspace_modify", "kspace_style", "label", "lattice", +"log", "mass", "message", "minimize", "min_modify", "min_style", "molecule", +"ndx2group", "neb", "neb/spin", "neighbor", "neigh_modify", "newton", "next", +"package", "pair_coeff", "pair_modify", "pair_style", "pair_write", +"partition", "prd", "print", "processors", "python", "quit", "read_data", +"read_dump", "read_restart", "region", "replicate", "rerun", "reset_ids", +"reset_timestep", "restart", "run", "run_style", "server", "set", "shell", +"special_bonds", "suffix", "tad", "temper", "temper/grem", "temper/npt", +"thermo", "thermo_modify", "thermo_style", "then", "third_order", "timer", "timestep", +"uncompute", "undump", "unfix", "units", "variable", "velocity", "write_coeff", +"write_data", "write_dump", "write_restart") + +class LAMMPSLexer(RegexLexer): + name = 'LAMMPS' + tokens = { + 'root': [ + (words(LAMMPS_COMMANDS, suffix=r'\b', prefix=r'^'), Keyword), + (r'#.*?\n', Comment), + ('"', String, 'string'), + ('\'', String, 'single_quote_string'), + (r'[0-9]+(\.[0-9]+)?([eE]\-?[0-9]+)?', Number), + ('\$?\(', Name.Variable, 'expression'), + ('\$\{', Name.Variable, 'variable'), + (r'[\w_\.\[\]]+', Name), + (r'\$[\w_]+', Name.Variable), + (r'\s+', Whitespace), + (r'[\+\-\*\/&=<>]', Operator), + ], + 'variable' : [ + ('[^\}]+', Name.Variable), + ('\}', Name.Variable, '#pop'), + ], + 'string' : [ + ('[^"]+', String), + ('"', String, '#pop'), + ], + 'single_quote_string' : [ + ('[^\']+', String), + ('\'', String, '#pop'), + ], + 'expression' : [ + ('[^\(\)]+', Name.Variable), + ('\(', Name.Variable, 'expression'), + ('\)', Name.Variable, '#pop'), + ] + } diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py index 727a5f7612..70a96e1614 100644 --- a/doc/utils/sphinx-config/conf.py +++ b/doc/utils/sphinx-config/conf.py @@ -317,3 +317,9 @@ if spelling_spec: spelling_lang='en_US' spelling_word_list_filename='false_positives.txt' + +sys.path.append(os.path.join(os.path.dirname(__file__), '.')) +import LAMMPSLexer +from sphinx.highlighting import lexers + +lexers['LAMMPS'] = LAMMPSLexer.LAMMPSLexer(startinline=True) -- GitLab From 3f10c4fcdc378c07349529fde661467694e4d84b Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 6 Nov 2019 23:33:14 -0500 Subject: [PATCH 486/487] Update Manual_build.rst and remove Manual_build.txt --- doc/src/Manual_build.rst | 58 +++++------------ doc/txt/Manual_build.txt | 133 --------------------------------------- 2 files changed, 17 insertions(+), 174 deletions(-) delete mode 100644 doc/txt/Manual_build.txt diff --git a/doc/src/Manual_build.rst b/doc/src/Manual_build.rst index 2580ee6b93..a8bc093812 100644 --- a/doc/src/Manual_build.rst +++ b/doc/src/Manual_build.rst @@ -20,28 +20,20 @@ directories and files should be included. If you downloaded LAMMPS from the public SVN or Git repositories, then the HTML and PDF files are not included. Instead you need to create -them, in one of three ways: +them, in one of two ways: -(a) You can "fetch" the current HTML and PDF files from the LAMMPS web -site. Just type "make fetch". This should create a html\_www dir and -Manual\_www.pdf/Developer\_www.pdf files. Note that if new LAMMPS -features have been added more recently than the date of your version, -the fetched documentation will include those changes (but your source -code will not, unless you update your local repository). - -(b) You can build the HTML and PDF files yourself, by typing "make -html" followed by "make pdf". Note that the PDF make requires the -HTML files already exist. This requires various tools including -Sphinx, which the build process will attempt to download and install -on your system, if not already available. See more details below. - -(c) You can generate an older, simpler, less-fancy style of HTML -documentation by typing "make old". This will create an "old" -directory. This can be useful if (b) does not work on your box for -some reason, or you want to quickly view the HTML version of a doc -page you have created or edited yourself within the src directory. -E.g. if you are planning to submit a new feature to LAMMPS. +a. You can "fetch" the current HTML and PDF files from the LAMMPS web site. + Just type "make fetch". This should create a html\_www dir and + Manual\_www.pdf/Developer\_www.pdf files. Note that if new LAMMPS features + have been added more recently than the date of your version, the fetched + documentation will include those changes (but your source code will not, unless + you update your local repository). +b. You can build the HTML and PDF files yourself, by typing "make + html" followed by "make pdf". Note that the PDF make requires the + HTML files already exist. This requires various tools including + Sphinx, which the build process will attempt to download and install + on your system, if not already available. See more details below. ---------- @@ -50,14 +42,13 @@ The generation of all documentation is managed by the Makefile in the doc dir. -.. parsed-literal:: +.. code-block:: bash Documentation Build Options: make html # generate HTML in html dir using Sphinx make pdf # generate 2 PDF files (Manual.pdf,Developer.pdf) # in doc dir via htmldoc and pdflatex - make old # generate old-style HTML pages in old dir via txt2html make fetch # fetch HTML doc pages and 2 PDF files from web site # as a tarball and unpack into html dir and 2 PDFs make epub # generate LAMMPS.epub in ePUB format using Sphinx @@ -82,7 +73,7 @@ Ubuntu ------ -.. parsed-literal:: +.. code-block:: bash sudo apt-get install python-virtualenv @@ -90,7 +81,7 @@ Fedora (up to version 21) and Red Hat Enterprise Linux or CentOS (up to version ------------------------------------------------------------------------------------ -.. parsed-literal:: +.. code-block:: bash sudo yum install python3-virtualenv @@ -98,7 +89,7 @@ Fedora (since version 22) ------------------------- -.. parsed-literal:: +.. code-block:: bash sudo dnf install python3-virtualenv @@ -119,7 +110,7 @@ virtualenv Once Python 3 is installed, open a Terminal and type -.. parsed-literal:: +.. code-block:: bash pip3 install virtualenv @@ -129,21 +120,6 @@ This will install virtualenv from the Python Package Index. ---------- -Installing prerequisites for PDF build - -Building the PDF manual requires a working C++ compiler (to -compile the txt2html tool and a working installation of -`HTMLDOC `_ -HTMLDOC has its own list of prerequisites, but in most cases -you can install a binary package of it either through your -Linux package manager or MacOS (dmg) and Windows installer -(msi) packages from its -`GitHub releases page at `_ - - ----------- - - Installing prerequisites for epub build ======================================= diff --git a/doc/txt/Manual_build.txt b/doc/txt/Manual_build.txt deleted file mode 100644 index e9df0d2cfc..0000000000 --- a/doc/txt/Manual_build.txt +++ /dev/null @@ -1,133 +0,0 @@ -"Previous Section"_Errors.html - "LAMMPS WWW Site"_lws - -"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next -Section"_Manual.html :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -Building the LAMMPS manual :h2 - -Depending on how you obtained LAMMPS, the doc directory has 2 or 3 -sub-directories and optionally 2 PDF files and 2 e-book format files: - -src # content files for LAMMPS documentation -html # HTML version of the LAMMPS manual (see html/Manual.html) -tools # tools and settings for building the documentation -Manual.pdf # large PDF version of entire manual -Developer.pdf # small PDF with info about how LAMMPS is structured -LAMMPS.epub # Manual in ePUB e-book format -LAMMPS.mobi # Manual in MOBI e-book format :pre - -If you downloaded LAMMPS as a tarball from the web site, all these -directories and files should be included. - -If you downloaded LAMMPS from the public SVN or Git repositories, then -the HTML and PDF files are not included. Instead you need to create -them, in one of three ways: - -(a) You can "fetch" the current HTML and PDF files from the LAMMPS web -site. Just type "make fetch". This should create a html_www dir and -Manual_www.pdf/Developer_www.pdf files. Note that if new LAMMPS -features have been added more recently than the date of your version, -the fetched documentation will include those changes (but your source -code will not, unless you update your local repository). - -(b) You can build the HTML and PDF files yourself, by typing "make -html" followed by "make pdf". Note that the PDF make requires the -HTML files already exist. This requires various tools including -Sphinx, which the build process will attempt to download and install -on your system, if not already available. See more details below. - -(c) You can generate an older, simpler, less-fancy style of HTML -documentation by typing "make old". This will create an "old" -directory. This can be useful if (b) does not work on your box for -some reason, or you want to quickly view the HTML version of a doc -page you have created or edited yourself within the src directory. -E.g. if you are planning to submit a new feature to LAMMPS. - -:line - -The generation of all documentation is managed by the Makefile in -the doc dir. - -Documentation Build Options: :pre - -make html # generate HTML in html dir using Sphinx -make pdf # generate 2 PDF files (Manual.pdf,Developer.pdf) - # in doc dir via htmldoc and pdflatex -make old # generate old-style HTML pages in old dir via txt2html -make fetch # fetch HTML doc pages and 2 PDF files from web site - # as a tarball and unpack into html dir and 2 PDFs -make epub # generate LAMMPS.epub in ePUB format using Sphinx -make mobi # generate LAMMPS.mobi in MOBI format using ebook-convert -make clean # remove intermediate RST files created by HTML build -make clean-all # remove entire build folder and any cached data :pre -make anchor_check # check for duplicate anchor labels -make spelling # spell-check the manual - -:line - -Installing prerequisites for HTML build :h3 - -To run the HTML documentation build toolchain, Python 3 and virtualenv -have to be installed. Here are instructions for common setups: - -Ubuntu :h4 - -sudo apt-get install python-virtualenv :pre - -Fedora (up to version 21) and Red Hat Enterprise Linux or CentOS (up to version 7.x) :h4 - -sudo yum install python3-virtualenv :pre - -Fedora (since version 22) :h4 - -sudo dnf install python3-virtualenv :pre - -MacOS X :h4 - -Python 3 :h5 - -Download the latest Python 3 MacOS X package from -"https://www.python.org"_https://www.python.org -and install it. This will install both Python 3 -and pip3. - -virtualenv :h5 - -Once Python 3 is installed, open a Terminal and type - -pip3 install virtualenv :pre - -This will install virtualenv from the Python Package Index. - -:line - -Installing prerequisites for PDF build - -Building the PDF manual requires a working C++ compiler (to -compile the txt2html tool and a working installation of -"HTMLDOC"_https://www.msweet.org/htmldoc/ -HTMLDOC has its own list of prerequisites, but in most cases -you can install a binary package of it either through your -Linux package manager or MacOS (dmg) and Windows installer -(msi) packages from its -"GitHub releases page at"_https://github.com/michaelrsweet/htmldoc/releases - -:line - -Installing prerequisites for epub build :h3 - -ePUB :h4 - -Same as for HTML. This uses the same tools and configuration -files as the HTML tree. - -For converting the generated ePUB file to a MOBI format file -(for e-book readers like Kindle, that cannot read ePUB), you -also need to have the 'ebook-convert' tool from the "calibre" -software installed. "http://calibre-ebook.com/"_http://calibre-ebook.com/ -You first create the ePUB file and then convert it with 'make mobi' -- GitLab From d2da55f5e3c17b876c97e67a9a1775532d01ac18 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 6 Nov 2019 23:52:04 -0500 Subject: [PATCH 487/487] Update Howto_pylammps.rst and remove Howto_pylammps.txt --- doc/src/Howto_pylammps.rst | 58 ++--- doc/txt/Howto_pylammps.txt | 481 ------------------------------------- 2 files changed, 29 insertions(+), 510 deletions(-) delete mode 100644 doc/txt/Howto_pylammps.txt diff --git a/doc/src/Howto_pylammps.rst b/doc/src/Howto_pylammps.rst index 98c14c547d..64f1cc6036 100644 --- a/doc/src/Howto_pylammps.rst +++ b/doc/src/Howto_pylammps.rst @@ -57,7 +57,7 @@ output support enabled. Step 1a: For the CMake based build system, the steps are: -.. parsed-literal:: +.. code-block:: bash mkdir $LAMMPS_DIR/build-shared cd $LAMMPS_DIR/build-shared @@ -69,7 +69,7 @@ Step 1a: For the CMake based build system, the steps are: Step 1b: For the legacy, make based build system, the steps are: -.. parsed-literal:: +.. code-block:: bash cd $LAMMPS_DIR/src @@ -86,7 +86,7 @@ PyLammps is part of the lammps Python package. To install it simply install that package into your current Python installation with: -.. parsed-literal:: +.. code-block:: bash make install-python @@ -111,7 +111,7 @@ Benefits of using a virtualenv **Prerequisite (e.g. on Ubuntu)** -.. parsed-literal:: +.. code-block:: bash apt-get install python-virtualenv @@ -119,7 +119,7 @@ Creating a virtualenv with lammps installed """"""""""""""""""""""""""""""""""""""""""" -.. parsed-literal:: +.. code-block:: bash # create virtualenv named 'testing' virtualenv $HOME/python/testing @@ -133,7 +133,7 @@ need to re-run CMake to update the location of the python executable to the location in the virtual environment with: -.. parsed-literal:: +.. code-block:: bash cmake . -DPYTHON_EXECUTABLE=$(which python) @@ -155,7 +155,7 @@ To create a PyLammps object you need to first import the class from the lammps module. By using the default constructor, a new *lammps* instance is created. -.. parsed-literal:: +.. code-block:: Python from lammps import PyLammps L = PyLammps() @@ -163,7 +163,7 @@ module. By using the default constructor, a new *lammps* instance is created. You can also initialize PyLammps on top of this existing *lammps* object: -.. parsed-literal:: +.. code-block:: Python from lammps import lammps, PyLammps lmp = lammps() @@ -178,7 +178,7 @@ the command method of the lammps object instance. For instance, let's take the following LAMMPS command: -.. parsed-literal:: +.. code-block:: LAMMPS region box block 0 10 0 5 -0.5 0.5 @@ -186,7 +186,7 @@ In the original interface this command can be executed with the following Python code if *L* was a lammps instance: -.. parsed-literal:: +.. code-block:: Python L.command("region box block 0 10 0 5 -0.5 0.5") @@ -194,7 +194,7 @@ With the PyLammps interface, any command can be split up into arbitrary parts separated by white-space, passed as individual arguments to a region method. -.. parsed-literal:: +.. code-block:: Python L.region("box block", 0, 10, 0, 5, -0.5, 0.5) @@ -207,7 +207,7 @@ parameterization. In the original interface parameterization needed to be done manually by creating formatted strings. -.. parsed-literal:: +.. code-block:: Python L.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi)) @@ -215,7 +215,7 @@ In contrast, methods of PyLammps accept parameters directly and will convert them automatically to a final command string. -.. parsed-literal:: +.. code-block:: Python L.region("box block", xlo, xhi, ylo, yhi, zlo, zhi) @@ -270,7 +270,7 @@ LAMMPS variables can be both defined and accessed via the PyLammps interface. To define a variable you can use the :doc:`variable ` command: -.. parsed-literal:: +.. code-block:: Python L.variable("a index 2") @@ -280,7 +280,7 @@ you can access an individual variable by retrieving a variable object from the L.variables dictionary by name -.. parsed-literal:: +.. code-block:: Python a = L.variables['a'] @@ -288,7 +288,7 @@ The variable value can then be easily read and written by accessing the value property of this object. -.. parsed-literal:: +.. code-block:: Python print(a.value) a.value = 4 @@ -301,7 +301,7 @@ passed string parameter can be any expression containing global thermo values, variables, compute or fix data. -.. parsed-literal:: +.. code-block:: Python result = L.eval("ke") # kinetic energy result = L.eval("pe") # potential energy @@ -316,7 +316,7 @@ Each element of this list is an object which exposes its properties (id, type, position, velocity, force, etc.). -.. parsed-literal:: +.. code-block:: Python # access first atom L.atoms[0].id @@ -330,7 +330,7 @@ position, velocity, force, etc.). Some properties can also be used to set: -.. parsed-literal:: +.. code-block:: Python # set position in 2D simulation L.atoms[0].position = (1.0, 0.0) @@ -348,7 +348,7 @@ The first element is the output of the first run, the second element that of the second run. -.. parsed-literal:: +.. code-block:: Python L.run(1000) L.runs[0] # data of first 1000 time steps @@ -360,7 +360,7 @@ Each run contains a dictionary of all trajectories. Each trajectory is accessible through its thermo name: -.. parsed-literal:: +.. code-block:: Python L.runs[0].step # list of time steps in first run L.runs[0].ke # list of kinetic energy values in first run @@ -370,7 +370,7 @@ Together with matplotlib plotting data out of LAMMPS becomes simple: import matplotlib.plot as plt -.. parsed-literal:: +.. code-block:: Python steps = L.runs[0].step ke = L.runs[0].ke @@ -408,7 +408,7 @@ To launch an instance of Jupyter simply run the following command inside your Python environment (this assumes you followed the Quick Start instructions): -.. parsed-literal:: +.. code-block:: bash jupyter notebook @@ -431,7 +431,7 @@ them using a datafile. Then one of the atoms is rotated along the central axis b setting its position from Python, which changes the dihedral angle. -.. parsed-literal:: +.. code-block:: Python phi = [d \* math.pi / 180 for d in range(360)] @@ -465,7 +465,7 @@ Initially, a 2D system is created in a state with minimal energy. It is then disordered by moving each atom by a random delta. -.. parsed-literal:: +.. code-block:: Python random.seed(27848) deltaperturb = 0.2 @@ -485,7 +485,7 @@ Finally, the Monte Carlo algorithm is implemented in Python. It continuously moves random atoms by a random delta and only accepts certain moves. -.. parsed-literal:: +.. code-block:: Python estart = L.eval("pe") elast = estart @@ -538,7 +538,7 @@ Using PyLammps and mpi4py (Experimental) PyLammps can be run in parallel using mpi4py. This python package can be installed using -.. parsed-literal:: +.. code-block:: bash pip install mpi4py @@ -546,7 +546,7 @@ The following is a short example which reads in an existing LAMMPS input file an executes it in parallel. You can find in.melt in the examples/melt folder. -.. parsed-literal:: +.. code-block:: Python from mpi4py import MPI from lammps import PyLammps @@ -563,7 +563,7 @@ To run this script (melt.py) in parallel using 4 MPI processes we invoke the following mpirun command: -.. parsed-literal:: +.. code-block:: bash mpirun -np 4 python melt.py diff --git a/doc/txt/Howto_pylammps.txt b/doc/txt/Howto_pylammps.txt deleted file mode 100644 index 54f17d912a..0000000000 --- a/doc/txt/Howto_pylammps.txt +++ /dev/null @@ -1,481 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -PyLammps Tutorial :h3 - - - -Overview :h4 - -PyLammps is a Python wrapper class which can be created on its own or -use an existing lammps Python object. It creates a simpler, -Python-like interface to common LAMMPS functionality, in contrast to -the lammps.py wrapper on the C-style LAMMPS library interface which is -written using Python ctypes. The lammps.py wrapper is discussed on -the "Python library"_Python_library.html doc page. - -Unlike the flat ctypes interface, PyLammps exposes a discoverable API. -It no longer requires knowledge of the underlying C++ code -implementation. Finally, the IPyLammps wrapper builds on top of -PyLammps and adds some additional features for IPython integration -into IPython notebooks, e.g. for embedded visualization output from -dump/image. - -Comparison of lammps and PyLammps interfaces :h5 - -lammps.lammps :h6 - -uses C-Types -direct memory access to native C++ data -provides functions to send and receive data to LAMMPS -requires knowledge of how LAMMPS internally works (C pointers, etc) :ul - -lammps.PyLammps :h6 - -higher-level abstraction built on top of original C-Types interface -manipulation of Python objects -communication with LAMMPS is hidden from API user -shorter, more concise Python -better IPython integration, designed for quick prototyping :ul - -Quick Start :h4 - -System-wide Installation :h5 - -Step 1: Building LAMMPS as a shared library :h6 - -To use LAMMPS inside of Python it has to be compiled as shared library. This -library is then loaded by the Python interface. In this example we enable the -MOLECULE package and compile LAMMPS with C++ exceptions, PNG, JPEG and FFMPEG -output support enabled. - -Step 1a: For the CMake based build system, the steps are: - -mkdir $LAMMPS_DIR/build-shared -cd $LAMMPS_DIR/build-shared :pre - -# MPI, PNG, Jpeg, FFMPEG are auto-detected -cmake ../cmake -DPKG_MOLECULE=yes -DLAMMPS_EXCEPTIONS=yes -DBUILD_LIB=yes -DBUILD_SHARED_LIBS=yes -make :pre - -Step 1b: For the legacy, make based build system, the steps are: - -cd $LAMMPS_DIR/src :pre - -# add packages if necessary -make yes-MOLECULE :pre - -# compile shared library using Makefile -make mpi mode=shlib LMP_INC="-DLAMMPS_PNG -DLAMMPS_JPEG -DLAMMPS_FFMPEG -DLAMMPS_EXCEPTIONS" JPG_LIB="-lpng -ljpeg" :pre - -Step 2: Installing the LAMMPS Python package :h6 - -PyLammps is part of the lammps Python package. To install it simply install -that package into your current Python installation with: - -make install-python :pre - -NOTE: Recompiling the shared library requires re-installing the Python package - - -Installation inside of a virtualenv :h5 - -You can use virtualenv to create a custom Python environment specifically tuned -for your workflow. - -Benefits of using a virtualenv :h6 - -isolation of your system Python installation from your development installation -installation can happen in your user directory without root access (useful for HPC clusters) -installing packages through pip allows you to get newer versions of packages than e.g., through apt-get or yum package managers (and without root access) -you can even install specific old versions of a package if necessary :ul - -[Prerequisite (e.g. on Ubuntu)] - -apt-get install python-virtualenv :pre - -Creating a virtualenv with lammps installed :h6 - -# create virtualenv named 'testing' -virtualenv $HOME/python/testing :pre - -# activate 'testing' environment -source $HOME/python/testing/bin/activate :pre - -Now configure and compile the LAMMPS shared library as outlined above. -When using CMake and the shared library has already been build, you -need to re-run CMake to update the location of the python executable -to the location in the virtual environment with: - -cmake . -DPYTHON_EXECUTABLE=$(which python) :pre - -# install LAMMPS package in virtualenv -(testing) make install-python :pre - -# install other useful packages -(testing) pip install matplotlib jupyter mpi4py :pre - -... :pre - -# return to original shell -(testing) deactivate :pre - - -Creating a new instance of PyLammps :h4 - -To create a PyLammps object you need to first import the class from the lammps -module. By using the default constructor, a new {lammps} instance is created. - -from lammps import PyLammps -L = PyLammps() :pre - -You can also initialize PyLammps on top of this existing {lammps} object: - -from lammps import lammps, PyLammps -lmp = lammps() -L = PyLammps(ptr=lmp) :pre - -Commands :h4 - -Sending a LAMMPS command with the existing library interfaces is done using -the command method of the lammps object instance. - -For instance, let's take the following LAMMPS command: - -region box block 0 10 0 5 -0.5 0.5 :pre - -In the original interface this command can be executed with the following -Python code if {L} was a lammps instance: - -L.command("region box block 0 10 0 5 -0.5 0.5") :pre - -With the PyLammps interface, any command can be split up into arbitrary parts -separated by white-space, passed as individual arguments to a region method. - -L.region("box block", 0, 10, 0, 5, -0.5, 0.5) :pre - -Note that each parameter is set as Python literal floating-point number. In the -PyLammps interface, each command takes an arbitrary parameter list and transparently -merges it to a single command string, separating individual parameters by white-space. - -The benefit of this approach is avoiding redundant command calls and easier -parameterization. In the original interface parameterization needed to be done -manually by creating formatted strings. - -L.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi)) :pre - -In contrast, methods of PyLammps accept parameters directly and will convert -them automatically to a final command string. - -L.region("box block", xlo, xhi, ylo, yhi, zlo, zhi) :pre - -System state :h4 - -In addition to dispatching commands directly through the PyLammps object, it -also provides several properties which allow you to query the system state. - -:dlb - -L.system :dt - -Is a dictionary describing the system such as the bounding box or number of atoms :dd - -L.system.xlo, L.system.xhi :dt - -bounding box limits along x-axis :dd - -L.system.ylo, L.system.yhi :dt - -bounding box limits along y-axis :dd - -L.system.zlo, L.system.zhi :dt - -bounding box limits along z-axis :dd - -L.communication :dt - -configuration of communication subsystem, such as the number of threads or processors :dd - -L.communication.nthreads :dt - -number of threads used by each LAMMPS process :dd - -L.communication.nprocs :dt - -number of MPI processes used by LAMMPS :dd - -L.fixes :dt - -List of fixes in the current system :dd - -L.computes :dt - -List of active computes in the current system :dd - -L.dump :dt - -List of active dumps in the current system :dd - -L.groups :dt - -List of groups present in the current system :dd - -:dle - -Working with LAMMPS variables :h4 - -LAMMPS variables can be both defined and accessed via the PyLammps interface. - -To define a variable you can use the "variable"_variable.html command: - -L.variable("a index 2") :pre - -A dictionary of all variables is returned by L.variables - -you can access an individual variable by retrieving a variable object from the -L.variables dictionary by name - -a = L.variables\['a'\] :pre - -The variable value can then be easily read and written by accessing the value -property of this object. - -print(a.value) -a.value = 4 :pre - -Retrieving the value of an arbitrary LAMMPS expressions :h4 - -LAMMPS expressions can be immediately evaluated by using the eval method. The -passed string parameter can be any expression containing global thermo values, -variables, compute or fix data. - -result = L.eval("ke") # kinetic energy -result = L.eval("pe") # potential energy :pre - -result = L.eval("v_t/2.0") :pre - -Accessing atom data :h4 - -All atoms in the current simulation can be accessed by using the L.atoms list. -Each element of this list is an object which exposes its properties (id, type, -position, velocity, force, etc.). - -# access first atom -L.atoms\[0\].id -L.atoms\[0\].type :pre - -# access second atom -L.atoms\[1\].position -L.atoms\[1\].velocity -L.atoms\[1\].force :pre - -Some properties can also be used to set: - -# set position in 2D simulation -L.atoms\[0\].position = (1.0, 0.0) :pre - -# set position in 3D simulation -L.atoms\[0\].position = (1.0, 0.0, 1.) :pre - -Evaluating thermo data :h4 - -Each simulation run usually produces thermo output based on system state, -computes, fixes or variables. The trajectories of these values can be queried -after a run via the L.runs list. This list contains a growing list of run data. -The first element is the output of the first run, the second element that of -the second run. - -L.run(1000) -L.runs\[0\] # data of first 1000 time steps :pre - -L.run(1000) -L.runs\[1\] # data of second 1000 time steps :pre - -Each run contains a dictionary of all trajectories. Each trajectory is -accessible through its thermo name: - -L.runs\[0\].step # list of time steps in first run -L.runs\[0\].ke # list of kinetic energy values in first run :pre - -Together with matplotlib plotting data out of LAMMPS becomes simple: - -import matplotlib.plot as plt - -steps = L.runs\[0\].step -ke = L.runs\[0\].ke -plt.plot(steps, ke) :pre - -Error handling with PyLammps :h4 - -Compiling the shared library with C++ exception support provides a better error -handling experience. Without exceptions the LAMMPS code will terminate the -current Python process with an error message. C++ exceptions allow capturing -them on the C++ side and rethrowing them on the Python side. This way you -can handle LAMMPS errors through the Python exception handling mechanism. - -IMPORTANT NOTE: Capturing a LAMMPS exception in Python can still mean that the -current LAMMPS process is in an illegal state and must be terminated. It is -advised to save your data and terminate the Python instance as quickly as -possible. - -Using PyLammps in IPython notebooks and Jupyter :h4 - -If the LAMMPS Python package is installed for the same Python interpreter as -IPython, you can use PyLammps directly inside of an IPython notebook inside of -Jupyter. Jupyter is a powerful integrated development environment (IDE) for -many dynamic languages like Python, Julia and others, which operates inside of -any web browser. Besides auto-completion and syntax highlighting it allows you -to create formatted documents using Markup, mathematical formulas, graphics and -animations intermixed with executable Python code. It is a great format for -tutorials and showcasing your latest research. - -To launch an instance of Jupyter simply run the following command inside your -Python environment (this assumes you followed the Quick Start instructions): - -jupyter notebook :pre - -IPyLammps Examples :h4 - -Examples of IPython notebooks can be found in the python/examples/pylammps -sub-directory. To open these notebooks launch {jupyter notebook} inside this -directory and navigate to one of them. If you compiled and installed -a LAMMPS shared library with exceptions, PNG, JPEG and FFMPEG support -you should be able to rerun all of these notebooks. - -Validating a dihedral potential :h5 - -This example showcases how an IPython Notebook can be used to compare a simple -LAMMPS simulation of a harmonic dihedral potential to its analytical solution. -Four atoms are placed in the simulation and the dihedral potential is applied on -them using a datafile. Then one of the atoms is rotated along the central axis by -setting its position from Python, which changes the dihedral angle. - -phi = \[d * math.pi / 180 for d in range(360)\] :pre - -pos = \[(1.0, math.cos(p), math.sin(p)) for p in phi\] :pre - -pe = \[\] -for p in pos: - L.atoms\[3\].position = p - L.run(0) - pe.append(L.eval("pe")) :pre - -By evaluating the potential energy for each position we can verify that -trajectory with the analytical formula. To compare both solutions, we plot -both trajectories over each other using matplotlib, which embeds the generated -plot inside the IPython notebook. - -:c,image(JPG/pylammps_dihedral.jpg) - -Running a Monte Carlo relaxation :h5 - -This second example shows how to use PyLammps to create a 2D Monte Carlo Relaxation -simulation, computing and plotting energy terms and even embedding video output. - -Initially, a 2D system is created in a state with minimal energy. - -:c,image(JPG/pylammps_mc_minimum.jpg) - -It is then disordered by moving each atom by a random delta. - -random.seed(27848) -deltaperturb = 0.2 :pre - -for i in range(L.system.natoms): - x, y = L.atoms\[i\].position - dx = deltaperturb * random.uniform(-1, 1) - dy = deltaperturb * random.uniform(-1, 1) - L.atoms\[i\].position = (x+dx, y+dy) :pre - -L.run(0) :pre - -:c,image(JPG/pylammps_mc_disordered.jpg) - -Finally, the Monte Carlo algorithm is implemented in Python. It continuously -moves random atoms by a random delta and only accepts certain moves. - -estart = L.eval("pe") -elast = estart :pre - -naccept = 0 -energies = \[estart\] :pre - -niterations = 3000 -deltamove = 0.1 -kT = 0.05 :pre - -natoms = L.system.natoms :pre - -for i in range(niterations): - iatom = random.randrange(0, natoms) - current_atom = L.atoms\[iatom\] :pre - - x0, y0 = current_atom.position :pre - - dx = deltamove * random.uniform(-1, 1) - dy = deltamove * random.uniform(-1, 1) :pre - - current_atom.position = (x0+dx, y0+dy) :pre - - L.run(1, "pre no post no") :pre - - e = L.eval("pe") - energies.append(e) :pre - - if e <= elast: - naccept += 1 - elast = e - elif random.random() <= math.exp(natoms*(elast-e)/kT): - naccept += 1 - elast = e - else: - current_atom.position = (x0, y0) :pre - -The energies of each iteration are collected in a Python list and finally plotted using matplotlib. - -:c,image(JPG/pylammps_mc_energies_plot.jpg) - -The IPython notebook also shows how to use dump commands and embed video files -inside of the IPython notebook. - -Using PyLammps and mpi4py (Experimental) :h4 - -PyLammps can be run in parallel using mpi4py. This python package can be installed using - -pip install mpi4py :pre - -The following is a short example which reads in an existing LAMMPS input file and -executes it in parallel. You can find in.melt in the examples/melt folder. - -from mpi4py import MPI -from lammps import PyLammps :pre - -L = PyLammps() -L.file("in.melt") :pre - -if MPI.COMM_WORLD.rank == 0: - print("Potential energy: ", L.eval("pe")) :pre - -MPI.Finalize() :pre - -To run this script (melt.py) in parallel using 4 MPI processes we invoke the -following mpirun command: - -mpirun -np 4 python melt.py :pre - -IMPORTANT NOTE: Any command must be executed by all MPI processes. However, evaluations and querying the system state is only available on rank 0. - -Feedback and Contributing :h4 - -If you find this Python interface useful, please feel free to provide feedback -and ideas on how to improve it to Richard Berger (richard.berger@temple.edu). We also -want to encourage people to write tutorial style IPython notebooks showcasing LAMMPS usage -and maybe their latest research results. -- GitLab