Commit 82ec9491 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5520 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 4bc2d6f3

src/CLASS2/dihedral_class2.cpp

+4 −3
Original line number Diff line number Diff line
@@ -19,6 +19,7 @@ 
#include "string.h"

#include "stdlib.h"

#include "dihedral_class2.h"

#include "lmptype.h"

#include "atom.h"

#include "neighbor.h"

#include "update.h"
@@ -209,9 +210,9 @@ void DihedralClass2::compute(int eflag, int vflag) 
      int me;

      MPI_Comm_rank(world,&me);

      if (screen) {

	char str[128];

	sprintf(str,"Dihedral problem: %d %d %d %d %d %d",

		me,update->ntimestep,

	char str[128],fstr[64];

	sprintf(fstr,"Dihedral problem: %%d %s %%d %%d %%d %%d",BIGINT_FORMAT);

	sprintf(str,fstr,me,update->ntimestep,

		atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);

	error->warning(str,0);

	fprintf(screen,"  1st atom: %d %g %g %g\n",

src/CLASS2/improper_class2.cpp

+6 −3
Original line number Diff line number Diff line
@@ -19,6 +19,7 @@ 
#include "string.h"

#include "stdlib.h"

#include "improper_class2.h"

#include "lmptype.h"

#include "atom.h"

#include "neighbor.h"

#include "update.h"
@@ -156,11 +157,13 @@ void ImproperClass2::compute(int eflag, int vflag) 
	int me;

	MPI_Comm_rank(world,&me);

	if (screen) {

	  char str[128];

	  sprintf(str,"Improper problem: %d %d %d %d %d %d",

		  me,update->ntimestep,

	  char str[128],fstr[64];

	  sprintf(fstr,"Improper problem: %%d %s %%d %%d %%d %%d",

		  BIGINT_FORMAT);

	  sprintf(str,fstr,me,update->ntimestep,

		  atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);

	  error->warning(str,0);

	  error->warning(str,0);

	  fprintf(screen,"  1st atom: %d %g %g %g\n",

		  me,x[i1][0],x[i1][1],x[i1][2]);

	  fprintf(screen,"  2nd atom: %d %g %g %g\n",

src/GPU/pair_cg_cmm_coul_long_gpu.cpp

+7 −2
Original line number Diff line number Diff line
@@ -19,6 +19,7 @@ 
#include "stdio.h"

#include "stdlib.h"

#include "pair_cg_cmm_coul_long_gpu.h"

#include "lmptype.h"

#include "atom.h"

#include "atom_vec.h"

#include "comm.h"
@@ -94,6 +95,10 @@ PairCGCMMCoulLongGPU::~PairCGCMMCoulLongGPU() 


void PairCGCMMCoulLongGPU::compute(int eflag, int vflag)

{

  if (update->ntimestep > MAXSMALLINT)

    error->all("Timestep too big for GPU pair style");

  int ntimestep = update->ntimestep;



  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = vflag_fdotr = 0;
@@ -104,7 +109,7 @@ void PairCGCMMCoulLongGPU::compute(int eflag, int vflag) 
  

  if (gpu_mode == GPU_NEIGH) {

    inum = atom->nlocal;

    gpulist = cmml_gpu_compute_n(update->ntimestep, neighbor->ago, inum, nall,

    gpulist = cmml_gpu_compute_n(ntimestep, neighbor->ago, inum, nall,

			         atom->x, atom->type, domain->sublo,

				 domain->subhi, atom->tag, atom->nspecial,

                                 atom->special, eflag, vflag, eflag_atom,
@@ -112,7 +117,7 @@ void PairCGCMMCoulLongGPU::compute(int eflag, int vflag) 
                                 atom->q);

  } else {

    inum = list->inum;

    cmml_gpu_compute(update->ntimestep, neighbor->ago, inum, nall, atom->x,

    cmml_gpu_compute(ntimestep, neighbor->ago, inum, nall, atom->x,

		     atom->type, list->ilist, list->numneigh, list->firstneigh,

		     eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time,

                     success, atom->q);

src/GPU/pair_cg_cmm_gpu.cpp

+7 −2
Original line number Diff line number Diff line
@@ -19,6 +19,7 @@ 
#include "stdio.h"

#include "stdlib.h"

#include "pair_cg_cmm_gpu.h"

#include "lmptype.h"

#include "atom.h"

#include "atom_vec.h"

#include "comm.h"
@@ -83,6 +84,10 @@ PairCGCMMGPU::~PairCGCMMGPU() 


void PairCGCMMGPU::compute(int eflag, int vflag)

{

  if (update->ntimestep > MAXSMALLINT)

    error->all("Timestep too big for GPU pair style");

  int ntimestep = update->ntimestep;



  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = vflag_fdotr = 0;
@@ -93,14 +98,14 @@ void PairCGCMMGPU::compute(int eflag, int vflag) 
  

  if (gpu_mode == GPU_NEIGH) {

    inum = atom->nlocal;

    gpulist = cmm_gpu_compute_n(update->ntimestep, neighbor->ago, inum, nall,

    gpulist = cmm_gpu_compute_n(ntimestep, neighbor->ago, inum, nall,

			        atom->x, atom->type, domain->sublo,

				domain->subhi, atom->tag, atom->nspecial,

                                atom->special, eflag, vflag, eflag_atom,

                                vflag_atom, host_start, cpu_time, success);

  } else {

    inum = list->inum;

    cmm_gpu_compute(update->ntimestep, neighbor->ago, inum, nall, atom->x,

    cmm_gpu_compute(ntimestep, neighbor->ago, inum, nall, atom->x,

		    atom->type, list->ilist, list->numneigh, list->firstneigh,

		    eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time,

                    success);

src/GPU/pair_gayberne_gpu.cpp

+7 −2
Original line number Diff line number Diff line
@@ -19,6 +19,7 @@ 
#include "stdio.h"

#include "stdlib.h"

#include "pair_gayberne_gpu.h"

#include "lmptype.h"

#include "math_extra.h"

#include "atom.h"

#include "atom_vec.h"
@@ -88,6 +89,10 @@ PairGayBerneGPU::~PairGayBerneGPU() 


void PairGayBerneGPU::compute(int eflag, int vflag)

{

  if (update->ntimestep > MAXSMALLINT)

    error->all("Timestep too big for GPU pair style");

  int ntimestep = update->ntimestep;



  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = vflag_fdotr = 0;
@@ -98,13 +103,13 @@ void PairGayBerneGPU::compute(int eflag, int vflag) 


  if (gpu_mode == GPU_NEIGH) {

    inum = atom->nlocal;

    gpulist = gb_gpu_compute_n(update->ntimestep, neighbor->ago, inum, nall,

    gpulist = gb_gpu_compute_n(ntimestep, neighbor->ago, inum, nall,

			       atom->x, atom->type, domain->sublo, domain->subhi,

			       eflag, vflag, eflag_atom, vflag_atom, host_start,

                               cpu_time, success, atom->quat);

  } else {

    inum = list->inum;

    olist = gb_gpu_compute(update->ntimestep, neighbor->ago, inum, nall, atom->x,

    olist = gb_gpu_compute(ntimestep, neighbor->ago, inum, nall, atom->x,

			   atom->type, list->ilist, list->numneigh,

			   list->firstneigh, eflag, vflag, eflag_atom,

                           vflag_atom, host_start, cpu_time, success,

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