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

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
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10
src/GPU/Install.sh
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@ -27,6 +27,8 @@ action () {
action fix_gpu.cpp
action fix_gpu.h
action gpu_extra.h
action pair_beck_gpu.cpp
action pair_beck_gpu.h
action pair_born_coul_long_gpu.cpp pair_born_coul_long.cpp
action pair_born_coul_long_gpu.h pair_born_coul_long.cpp
action pair_born_coul_wolf_gpu.cpp
@ -75,6 +77,8 @@ action pair_lj_cut_coul_dsf_gpu.cpp
action pair_lj_cut_coul_dsf_gpu.h
action pair_lj_cut_coul_long_gpu.cpp pair_lj_cut_coul_long.cpp
action pair_lj_cut_coul_long_gpu.h pair_lj_cut_coul_long.cpp
action pair_lj_cut_coul_msm_gpu.cpp
action pair_lj_cut_coul_msm_gpu.h
action pair_lj_cut_gpu.cpp
action pair_lj_cut_gpu.h
action pair_lj_expand_gpu.cpp
@ -83,10 +87,16 @@ action pair_lj_sdk_coul_long_gpu.cpp pair_lj_sdk_coul_long.cpp
action pair_lj_sdk_coul_long_gpu.h pair_lj_sdk_coul_long.cpp
action pair_lj_sdk_gpu.cpp pair_lj_sdk.cpp
action pair_lj_sdk_gpu.h pair_lj_sdk.cpp
action pair_mie_cut_gpu.cpp
action pair_mie_cut_gpu.h
action pair_morse_gpu.cpp
action pair_morse_gpu.h
action pair_resquared_gpu.cpp pair_resquared.cpp
action pair_resquared_gpu.h pair_resquared.cpp
action pair_soft_gpu.cpp
action pair_soft_gpu.h
action pair_sw_gpu.cpp pair_sw.cpp
action pair_sw_gpu.h pair_sw.h
action pair_table_gpu.cpp pair_table.cpp
action pair_table_gpu.h pair_table.cpp
action pair_yukawa_colloid_gpu.cpp pair_yukawa_colloid.cpp

42
src/GPU/fix_gpu.cpp
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@ -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;
}

17
src/GPU/gpu_extra.h
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@ -52,6 +52,12 @@ namespace GPU_EXTRA {
else if (all_success == -9)
error->all(FLERR,
"CPU neighbor lists must be used for ellipsoid/sphere mix.");
else if (all_success == -10)
error->all(FLERR,
"Invalid threads_per_atom specified.");
else if (all_success == -11)
error->all(FLERR,
"Invalid custom OpenCL parameter string.");
else
error->all(FLERR,"Unknown error in GPU library");
}
@ -110,8 +116,19 @@ E: CPU neighbor lists must be used for ellipsoid/sphere mix
When using Gay-Berne or RE-squared pair styles with both ellipsoidal and
spherical particles, the neighbor list must be built on the CPU
E: Invalid threads_per_atom specified.
For 3-body potentials on the GPU, the threads_per_atom setting cannot be
greater than 4 for NVIDIA GPUs.
E: Unknown error in GPU library
Self-explanatory.
E: Invalid custom OpenCL parameter string.
There are not enough or too many parameters in the custom string for package
GPU.
*/

8
src/GPU/pppm_gpu.cpp
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@ -78,7 +78,7 @@ FFT_SCALAR* PPPM_GPU_API(init)(const int nlocal, const int nall, FILE *screen,
const double slab_volfactor,
const int nx_pppm, const int ny_pppm,
const int nz_pppm, const bool split,
int &success);
const bool respa, int &success);
void PPPM_GPU_API(clear)(const double poisson_time);
int PPPM_GPU_API(spread)(const int ago, const int nlocal, const int nall,
double **host_x, int *host_type, bool &success,
@ -152,6 +152,10 @@ void PPPMGPU::init()
// GPU precision specific init
bool respa_value=false;
if (strstr(update->integrate_style,"respa"))
respa_value=true;
if (order>8)
error->all(FLERR,"Cannot use order greater than 8 with pppm/gpu.");
PPPM_GPU_API(clear)(poisson_time);
@ -162,7 +166,7 @@ void PPPMGPU::init()
order, nxlo_out, nylo_out, nzlo_out, nxhi_out,
nyhi_out, nzhi_out, rho_coeff, &data,
slab_volfactor,nx_pppm,ny_pppm,nz_pppm,
kspace_split,success);
kspace_split,respa_value,success);
GPU_EXTRA::check_flag(success,error,world);