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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6055 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-05-02 15:03:20 +00:00
parent 6321bca769
commit 96fb599b2d
19 changed files with 491 additions and 1367 deletions
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48
src/GPU/fix_gpu.cpp
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@ -24,15 +24,16 @@
#include "modify.h"
#include "domain.h"
#include "universe.h"
#include "gpu_extra.h"
using namespace LAMMPS_NS;
enum{GPU_FORCE, GPU_NEIGH};
extern bool 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);
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);
extern void lmp_clear_device();
extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
double **vatom, double *virial, double &ecoul);
@ -42,18 +43,17 @@ extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg != 7) error->all("Illegal fix gpu command");
if (narg < 7) error->all("Illegal fix gpu command");
if (strcmp(arg[1],"all") != 0)
error->all("Illegal fix gpu command");
int gpu_mode, first_gpu, last_gpu;
double particle_split;
int first_gpu, last_gpu;
if (strcmp(arg[3],"force") == 0)
gpu_mode = GPU_FORCE;
_gpu_mode = GPU_FORCE;
else if (strcmp(arg[3],"force/neigh") == 0) {
gpu_mode = GPU_NEIGH;
_gpu_mode = GPU_NEIGH;
if (domain->triclinic)
error->all("Cannot use force/neigh with triclinic box.");
} else
@ -62,13 +62,24 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
first_gpu = atoi(arg[4]);
last_gpu = atoi(arg[5]);
particle_split = force->numeric(arg[6]);
if (particle_split==0 || particle_split>1)
_particle_split = force->numeric(arg[6]);
if (_particle_split==0 || _particle_split>1)
error->all("Illegal fix gpu command.");
if (!lmp_init_device(universe->uworld,world,first_gpu,last_gpu,gpu_mode,
particle_split,1))
error->one("Could not find or initialize a specified accelerator device.");
int nthreads = 1;
int threads_per_atom = -1;
if (narg == 9) {
if (strcmp(arg[7],"threads_per_atom") == 0)
threads_per_atom = atoi(arg[8]);
else
error->all("Illegal fix gpu command.");
} else if (narg != 7)
error->all("Illegal fix gpu command.");
int gpu_flag = lmp_init_device(universe->uworld, world, first_gpu, last_gpu,
_gpu_mode, _particle_split, nthreads,
threads_per_atom);
GPU_EXTRA::check_flag(gpu_flag,error,world);
}
/* ---------------------------------------------------------------------- */
@ -95,6 +106,15 @@ void FixGPU::init()
// Can only have 1 gpu fix that must be the first fix for a run
if ((void*)modify->fix[0] != (void*)this)
error->all("GPU is not the first fix for this run.");
// Hybrid cannot be used with force/neigh option
if (_gpu_mode == GPU_NEIGH)
if (force->pair_match("hybrid",1) != NULL ||
force->pair_match("hybrid/overlay",1) != NULL)
error->all("Cannot use pair hybrid with GPU neighbor builds.");
if (_particle_split < 0)
if (force->pair_match("hybrid",1) != NULL ||
force->pair_match("hybrid/overlay",1) != NULL)
error->all("Fix gpu split must be positive for hybrid pair styles.");
}
/* ---------------------------------------------------------------------- */