Commit 15a3364c authored by Stan Moore's avatar Stan Moore
Browse files

Make memory_kokkos its own class

parent 83ec9815

src/KOKKOS/Install.sh

+0 −1
Original line number Diff line number Diff line
@@ -29,7 +29,6 @@ action () { 
# force rebuild of files with LMP_KOKKOS switch



touch ../accelerator_kokkos.h

touch ../memory.h



# list of files with optional dependcies

src/KOKKOS/angle_charmm_kokkos.cpp

+7 −7
Original line number Diff line number Diff line
@@ -24,7 +24,7 @@ 
#include "comm.h"

#include "force.h"

#include "math_const.h"

#include "memory.h"

#include "memory_kokkos.h"

#include "error.h"

#include "atom_masks.h"
@@ -51,8 +51,8 @@ template<class DeviceType> 
AngleCharmmKokkos<DeviceType>::~AngleCharmmKokkos()

{

  if (!copymode) {

    memory->destroy_kokkos(k_eatom,eatom);

    memory->destroy_kokkos(k_vatom,vatom);

    memoryKK->destroy_kokkos(k_eatom,eatom);

    memoryKK->destroy_kokkos(k_vatom,vatom);

  }

}
@@ -71,15 +71,15 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 


  if (eflag_atom) {

    //if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor

      memory->destroy_kokkos(k_eatom,eatom);

      memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");

      memoryKK->destroy_kokkos(k_eatom,eatom);

      memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");

      d_eatom = k_eatom.template view<DeviceType>();

    //}

  }

  if (vflag_atom) {

    //if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor

      memory->destroy_kokkos(k_vatom,vatom);

      memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");

      memoryKK->destroy_kokkos(k_vatom,vatom);

      memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");

      d_vatom = k_vatom.template view<DeviceType>();

    //}

  }

src/KOKKOS/angle_class2_kokkos.cpp

+7 −7
Original line number Diff line number Diff line
@@ -24,7 +24,7 @@ 
#include "comm.h"

#include "force.h"

#include "math_const.h"

#include "memory.h"

#include "memory_kokkos.h"

#include "error.h"

#include "atom_masks.h"
@@ -51,8 +51,8 @@ template<class DeviceType> 
AngleClass2Kokkos<DeviceType>::~AngleClass2Kokkos()

{

  if (!copymode) {

    memory->destroy_kokkos(k_eatom,eatom);

    memory->destroy_kokkos(k_vatom,vatom);

    memoryKK->destroy_kokkos(k_eatom,eatom);

    memoryKK->destroy_kokkos(k_vatom,vatom);

  }

}
@@ -70,13 +70,13 @@ void AngleClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  // reallocate per-atom arrays if necessary



  if (eflag_atom) {

    memory->destroy_kokkos(k_eatom,eatom);

    memory->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");

    memoryKK->destroy_kokkos(k_eatom,eatom);

    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");

    d_eatom = k_eatom.template view<DeviceType>();

  }

  if (vflag_atom) {

    memory->destroy_kokkos(k_vatom,vatom);

    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");

    memoryKK->destroy_kokkos(k_vatom,vatom);

    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");

    d_vatom = k_vatom.template view<DeviceType>();

  }

src/KOKKOS/angle_harmonic_kokkos.cpp

+7 −7
Original line number Diff line number Diff line
@@ -24,7 +24,7 @@ 
#include "comm.h"

#include "force.h"

#include "math_const.h"

#include "memory.h"

#include "memory_kokkos.h"

#include "error.h"

#include "atom_masks.h"
@@ -51,8 +51,8 @@ template<class DeviceType> 
AngleHarmonicKokkos<DeviceType>::~AngleHarmonicKokkos()

{

  if (!copymode) {

    memory->destroy_kokkos(k_eatom,eatom);

    memory->destroy_kokkos(k_vatom,vatom);

    memoryKK->destroy_kokkos(k_eatom,eatom);

    memoryKK->destroy_kokkos(k_vatom,vatom);

  }

}
@@ -70,13 +70,13 @@ void AngleHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  // reallocate per-atom arrays if necessary



  if (eflag_atom) {

    memory->destroy_kokkos(k_eatom,eatom);

    memory->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");

    memoryKK->destroy_kokkos(k_eatom,eatom);

    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");

    d_eatom = k_eatom.template view<DeviceType>();

  }

  if (vflag_atom) {

    memory->destroy_kokkos(k_vatom,vatom);

    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");

    memoryKK->destroy_kokkos(k_vatom,vatom);

    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");

    d_vatom = k_vatom.template view<DeviceType>();

  }

src/KOKKOS/atom_kokkos.cpp

+75 −75
Original line number Diff line number Diff line
@@ -19,7 +19,7 @@ 
#include "update.h"

#include "domain.h"

#include "atom_masks.h"

#include "memory.h"

#include "memory_kokkos.h"

#include "error.h"

#include "kokkos.h"
@@ -33,59 +33,59 @@ AtomKokkos::AtomKokkos(LAMMPS *lmp) : Atom(lmp) {} 


AtomKokkos::~AtomKokkos()

{

  memory->destroy_kokkos(k_tag, tag);

  memory->destroy_kokkos(k_mask, mask);

  memory->destroy_kokkos(k_type, type);

  memory->destroy_kokkos(k_image, image);

  memory->destroy_kokkos(k_molecule, molecule);



  memory->destroy_kokkos(k_x, x);

  memory->destroy_kokkos(k_v, v);

  memory->destroy_kokkos(k_f, f);



  memory->destroy_kokkos(k_mass, mass);

  memory->destroy_kokkos(k_q, q);



  memory->destroy_kokkos(k_radius, radius);

  memory->destroy_kokkos(k_rmass, rmass);

  memory->destroy_kokkos(k_omega, omega);

  memory->destroy_kokkos(k_angmom, angmom);

  memory->destroy_kokkos(k_torque, torque);



  memory->destroy_kokkos(k_nspecial, nspecial);

  memory->destroy_kokkos(k_special, special);

  memory->destroy_kokkos(k_num_bond, num_bond);

  memory->destroy_kokkos(k_bond_type, bond_type);

  memory->destroy_kokkos(k_bond_atom, bond_atom);

  memory->destroy_kokkos(k_num_angle, num_angle);

  memory->destroy_kokkos(k_angle_type, angle_type);

  memory->destroy_kokkos(k_angle_atom1, angle_atom1);

  memory->destroy_kokkos(k_angle_atom2, angle_atom2);

  memory->destroy_kokkos(k_angle_atom3, angle_atom3);

  memory->destroy_kokkos(k_num_dihedral, num_dihedral);

  memory->destroy_kokkos(k_dihedral_type, dihedral_type);

  memory->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);

  memory->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);

  memory->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);

  memory->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);

  memory->destroy_kokkos(k_num_improper, num_improper);

  memory->destroy_kokkos(k_improper_type, improper_type);

  memory->destroy_kokkos(k_improper_atom1, improper_atom1);

  memory->destroy_kokkos(k_improper_atom2, improper_atom2);

  memory->destroy_kokkos(k_improper_atom3, improper_atom3);

  memory->destroy_kokkos(k_improper_atom4, improper_atom4);

  memoryKK->destroy_kokkos(k_tag, tag);

  memoryKK->destroy_kokkos(k_mask, mask);

  memoryKK->destroy_kokkos(k_type, type);

  memoryKK->destroy_kokkos(k_image, image);

  memoryKK->destroy_kokkos(k_molecule, molecule);



  memoryKK->destroy_kokkos(k_x, x);

  memoryKK->destroy_kokkos(k_v, v);

  memoryKK->destroy_kokkos(k_f, f);



  memoryKK->destroy_kokkos(k_mass, mass);

  memoryKK->destroy_kokkos(k_q, q);



  memoryKK->destroy_kokkos(k_radius, radius);

  memoryKK->destroy_kokkos(k_rmass, rmass);

  memoryKK->destroy_kokkos(k_omega, omega);

  memoryKK->destroy_kokkos(k_angmom, angmom);

  memoryKK->destroy_kokkos(k_torque, torque);



  memoryKK->destroy_kokkos(k_nspecial, nspecial);

  memoryKK->destroy_kokkos(k_special, special);

  memoryKK->destroy_kokkos(k_num_bond, num_bond);

  memoryKK->destroy_kokkos(k_bond_type, bond_type);

  memoryKK->destroy_kokkos(k_bond_atom, bond_atom);

  memoryKK->destroy_kokkos(k_num_angle, num_angle);

  memoryKK->destroy_kokkos(k_angle_type, angle_type);

  memoryKK->destroy_kokkos(k_angle_atom1, angle_atom1);

  memoryKK->destroy_kokkos(k_angle_atom2, angle_atom2);

  memoryKK->destroy_kokkos(k_angle_atom3, angle_atom3);

  memoryKK->destroy_kokkos(k_num_dihedral, num_dihedral);

  memoryKK->destroy_kokkos(k_dihedral_type, dihedral_type);

  memoryKK->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);

  memoryKK->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);

  memoryKK->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);

  memoryKK->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);

  memoryKK->destroy_kokkos(k_num_improper, num_improper);

  memoryKK->destroy_kokkos(k_improper_type, improper_type);

  memoryKK->destroy_kokkos(k_improper_atom1, improper_atom1);

  memoryKK->destroy_kokkos(k_improper_atom2, improper_atom2);

  memoryKK->destroy_kokkos(k_improper_atom3, improper_atom3);

  memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4);



  // USER-DPD package

  memory->destroy_kokkos(k_uCond,uCond);

  memory->destroy_kokkos(k_uMech,uMech);

  memory->destroy_kokkos(k_uChem,uChem);

  memory->destroy_kokkos(k_uCG,uCG);

  memory->destroy_kokkos(k_uCGnew,uCGnew);

  memory->destroy_kokkos(k_rho,rho);

  memory->destroy_kokkos(k_dpdTheta,dpdTheta);

  memory->destroy_kokkos(k_duChem,duChem);



  memory->destroy_kokkos(k_dvector,dvector);

  memoryKK->destroy_kokkos(k_uCond,uCond);

  memoryKK->destroy_kokkos(k_uMech,uMech);

  memoryKK->destroy_kokkos(k_uChem,uChem);

  memoryKK->destroy_kokkos(k_uCG,uCG);

  memoryKK->destroy_kokkos(k_uCGnew,uCGnew);

  memoryKK->destroy_kokkos(k_rho,rho);

  memoryKK->destroy_kokkos(k_dpdTheta,dpdTheta);

  memoryKK->destroy_kokkos(k_duChem,duChem);



  memoryKK->destroy_kokkos(k_dvector,dvector);

  dvector = NULL;

}
@@ -232,10 +232,10 @@ void AtomKokkos::sort() 
void AtomKokkos::grow(unsigned int mask){



  if (mask & SPECIAL_MASK){

    memory->destroy_kokkos(k_special, special);

    memoryKK->destroy_kokkos(k_special, special);

    sync(Device, mask);

    modified(Device, mask);

    memory->grow_kokkos(k_special,special,nmax,maxspecial,"atom:special");

    memoryKK->grow_kokkos(k_special,special,nmax,maxspecial,"atom:special");

    avec->grow_reset();

    sync(Host, mask);

  }
@@ -270,7 +270,7 @@ int AtomKokkos::add_custom(const char *name, int flag) 
    int n = strlen(name) + 1;

    dname[index] = new char[n];

    strcpy(dname[index],name);

    memory->grow_kokkos(k_dvector,dvector,ndvector,nmax,

    memoryKK->grow_kokkos(k_dvector,dvector,ndvector,nmax,

                        "atom:dvector");

  }
@@ -291,7 +291,7 @@ void AtomKokkos::remove_custom(int flag, int index) 
    delete [] iname[index];

    iname[index] = NULL;

  } else {

    //memory->destroy_kokkos(dvector);

    //memoryKK->destroy_kokkos(dvector);

    dvector[index] = NULL;

    delete [] dname[index];

    dname[index] = NULL;
@@ -302,25 +302,25 @@ void AtomKokkos::remove_custom(int flag, int index) 


void AtomKokkos::deallocate_topology()

{

  memory->destroy_kokkos(k_bond_type, bond_type);

  memory->destroy_kokkos(k_bond_atom, bond_atom);



  memory->destroy_kokkos(k_angle_type, angle_type);

  memory->destroy_kokkos(k_angle_atom1, angle_atom1);

  memory->destroy_kokkos(k_angle_atom2, angle_atom2);

  memory->destroy_kokkos(k_angle_atom3, angle_atom3);



  memory->destroy_kokkos(k_dihedral_type, dihedral_type);

  memory->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);

  memory->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);

  memory->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);

  memory->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);



  memory->destroy_kokkos(k_improper_type, improper_type);

  memory->destroy_kokkos(k_improper_atom1, improper_atom1);

  memory->destroy_kokkos(k_improper_atom2, improper_atom2);

  memory->destroy_kokkos(k_improper_atom3, improper_atom3);

  memory->destroy_kokkos(k_improper_atom4, improper_atom4);

  memoryKK->destroy_kokkos(k_bond_type, bond_type);

  memoryKK->destroy_kokkos(k_bond_atom, bond_atom);



  memoryKK->destroy_kokkos(k_angle_type, angle_type);

  memoryKK->destroy_kokkos(k_angle_atom1, angle_atom1);

  memoryKK->destroy_kokkos(k_angle_atom2, angle_atom2);

  memoryKK->destroy_kokkos(k_angle_atom3, angle_atom3);



  memoryKK->destroy_kokkos(k_dihedral_type, dihedral_type);

  memoryKK->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);

  memoryKK->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);

  memoryKK->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);

  memoryKK->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);



  memoryKK->destroy_kokkos(k_improper_type, improper_type);

  memoryKK->destroy_kokkos(k_improper_atom1, improper_atom1);

  memoryKK->destroy_kokkos(k_improper_atom2, improper_atom2);

  memoryKK->destroy_kokkos(k_improper_atom3, improper_atom3);

  memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4);

}



/* ----------------------------------------------------------------------

CRA Git | Maintained and supported by SUSTech CRA and CCSE