ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10670 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2013-08-23 14:47:08 +00:00
parent 205833eaad
commit 6ad1c9618b
4 changed files with 59 additions and 18 deletions
Download Patch File Download Diff File Expand all files Collapse all files

42
src/GPU/fix_gpu.cpp
View File

@ -17,6 +17,8 @@
#include "atom.h"
#include "force.h"
#include "pair.h"
#include "pair_hybrid.h"
#include "pair_hybrid_overlay.h"
#include "respa.h"
#include "input.h"
#include "timer.h"
@ -38,7 +40,7 @@ extern int lmp_init_device(MPI_Comm world, MPI_Comm replica,
const int first_gpu, const int last_gpu,
const int gpu_mode, const double particle_split,
const int nthreads, const int t_per_atom,
const double cell_size);
const double cell_size, char *opencl_flags);
extern void lmp_clear_device();
extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
double **vatom, double *virial, double &ecoul);
@ -103,6 +105,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
double cell_size = -1;
int iarg = 7;
char *opencl_flags = NULL;
while (iarg < narg) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix GPU command");
@ -112,6 +115,8 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
nthreads = force->inumeric(FLERR,arg[iarg+1]);
else if (strcmp(arg[iarg],"cellsize") == 0)
cell_size = force->numeric(FLERR,arg[iarg+1]);
else if (strcmp(arg[iarg],"device") == 0)
opencl_flags = arg[iarg+1];
else
error->all(FLERR,"Illegal fix GPU command");
@ -128,7 +133,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
int gpu_flag = lmp_init_device(universe->uworld, world, first_gpu, last_gpu,
_gpu_mode, _particle_split, nthreads,
threads_per_atom, cell_size);
threads_per_atom, cell_size, opencl_flags);
GPU_EXTRA::check_flag(gpu_flag,error,world);
}
@ -165,21 +170,24 @@ void FixGPU::init()
force->pair_match("hybrid/overlay",1) != NULL)
error->all(FLERR,"GPU 'split' must be positive for hybrid pair styles");
// Make sure fdotr virial is not accumulated multiple times
if (force->pair_match("hybrid",1) != NULL) {
PairHybrid *hybrid = (PairHybrid *) force->pair;
for (int i = 0; i < hybrid->nstyles; i++)
if (strstr(hybrid->keywords[i],"/gpu")==NULL)
force->pair->no_virial_fdotr_compute = 1;
} else if (force->pair_match("hybrid/overlay",1) != NULL) {
PairHybridOverlay *hybrid = (PairHybridOverlay *) force->pair;
for (int i = 0; i < hybrid->nstyles; i++)
if (strstr(hybrid->keywords[i],"/gpu")==NULL)
force->pair->no_virial_fdotr_compute = 1;
}
// r-RESPA support
if (strstr(update->integrate_style,"respa")) {
if (strstr(update->integrate_style,"respa"))
_nlevels_respa = ((Respa *) update->integrate)->nlevels;
// need to check that gpu accelerated styles are at the outmost levels
if ((force->pair_match("/gpu",0) != NULL) &&
(((Respa *) update->integrate)->level_pair != _nlevels_respa-1))
error->all(FLERR,"GPU pair style must be at outermost respa level");
if ((force->kspace_match("/gpu",0) != NULL) &&
(((Respa *) update->integrate)->level_kspace != _nlevels_respa-1))
error->all(FLERR,"GPU Kspace style must be at outermost respa level");
}
}
/* ---------------------------------------------------------------------- */
@ -194,8 +202,9 @@ void FixGPU::setup(int vflag)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
// In setup only, all forces calculated on gpu are put in the outer level
((Respa *) update->integrate)->copy_flevel_f(_nlevels_respa-1);
post_force_respa(vflag,_nlevels_respa-1,0);
post_force(vflag);
((Respa *) update->integrate)->copy_f_flevel(_nlevels_respa-1);
}
}
@ -241,7 +250,7 @@ void FixGPU::min_post_force(int vflag)
void FixGPU::post_force_respa(int vflag, int ilevel, int iloop)
{
if (ilevel == _nlevels_respa-1) post_force(vflag);
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
@ -252,3 +261,4 @@ double FixGPU::memory_usage()
// Memory usage currently returned by pair routine
return bytes;
}