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Merge pull request #2402 from ndtrung81/gpu-dpd 

Allowed dpd/tstat/gpu and dpd/gpu to work together in pair style hybrid
This commit is contained in:
Axel Kohlmeyer 2020-10-14 17:18:02 -04:00 committed by GitHub
parent d27c7cd2fc 67803fe17f
commit 28641bcbc7
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
7 changed files with 192 additions and 36 deletions
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17
lib/gpu/Nvidia.makefile
View File

@ -69,7 +69,7 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \
$(OBJ_DIR)/lal_soft.o $(OBJ_DIR)/lal_soft_ext.o \
$(OBJ_DIR)/lal_lj_coul_msm.o $(OBJ_DIR)/lal_lj_coul_msm_ext.o \
$(OBJ_DIR)/lal_lj_gromacs.o $(OBJ_DIR)/lal_lj_gromacs_ext.o \
$(OBJ_DIR)/lal_dpd.o $(OBJ_DIR)/lal_dpd_ext.o \
$(OBJ_DIR)/lal_dpd.o $(OBJ_DIR)/lal_dpd_ext.o $(OBJ_DIR)/lal_dpd_tstat_ext.o \
$(OBJ_DIR)/lal_tersoff.o $(OBJ_DIR)/lal_tersoff_ext.o \
$(OBJ_DIR)/lal_tersoff_zbl.o $(OBJ_DIR)/lal_tersoff_zbl_ext.o \
$(OBJ_DIR)/lal_tersoff_mod.o $(OBJ_DIR)/lal_tersoff_mod_ext.o \
@ -731,6 +731,15 @@ $(OBJ_DIR)/dpd.cubin: lal_dpd.cu lal_precision.h lal_preprocessor.h
$(OBJ_DIR)/dpd_cubin.h: $(OBJ_DIR)/dpd.cubin $(OBJ_DIR)/dpd.cubin
$(BIN2C) -c -n dpd $(OBJ_DIR)/dpd.cubin > $(OBJ_DIR)/dpd_cubin.h
$(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cubin.h $(OBJ_DIR)/lal_base_dpd.o
$(CUDR) -o $@ -c lal_dpd.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_dpd_ext.o: $(ALL_H) lal_dpd.h lal_dpd_ext.cpp lal_base_dpd.h
$(CUDR) -o $@ -c lal_dpd_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_dpd_tstat_ext.o: $(ALL_H) lal_dpd.h lal_dpd_tstat_ext.cpp lal_base_dpd.h
$(CUDR) -o $@ -c lal_dpd_tstat_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/ufm.cubin: lal_ufm.cu lal_precision.h lal_preprocessor.h
$(CUDA) --cubin -DNV_KERNEL -o $@ lal_ufm.cu
@ -743,12 +752,6 @@ $(OBJ_DIR)/lal_ufm.o: $(ALL_H) lal_ufm.h lal_ufm.cpp $(OBJ_DIR)/ufm_cubin.h $(OB
$(OBJ_DIR)/lal_ufm_ext.o: $(ALL_H) lal_ufm.h lal_ufm_ext.cpp lal_base_atomic.h
$(CUDR) -o $@ -c lal_ufm_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cubin.h $(OBJ_DIR)/lal_base_dpd.o
$(CUDR) -o $@ -c lal_dpd.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_dpd_ext.o: $(ALL_H) lal_dpd.h lal_dpd_ext.cpp lal_base_dpd.h
$(CUDR) -o $@ -c lal_dpd_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/tersoff.cubin: lal_tersoff.cu lal_precision.h lal_tersoff_extra.h lal_preprocessor.h
$(CUDA) --cubin -DNV_KERNEL -o $@ lal_tersoff.cu

35
lib/gpu/Nvidia.makefile_multi
View File

@ -69,7 +69,7 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \
$(OBJ_DIR)/lal_soft.o $(OBJ_DIR)/lal_soft_ext.o \
$(OBJ_DIR)/lal_lj_coul_msm.o $(OBJ_DIR)/lal_lj_coul_msm_ext.o \
$(OBJ_DIR)/lal_lj_gromacs.o $(OBJ_DIR)/lal_lj_gromacs_ext.o \
$(OBJ_DIR)/lal_dpd.o $(OBJ_DIR)/lal_dpd_ext.o \
$(OBJ_DIR)/lal_dpd.o $(OBJ_DIR)/lal_dpd_ext.o $(OBJ_DIR)/lal_dpd_tstat_ext.o \
$(OBJ_DIR)/lal_tersoff.o $(OBJ_DIR)/lal_tersoff_ext.o \
$(OBJ_DIR)/lal_tersoff_zbl.o $(OBJ_DIR)/lal_tersoff_zbl_ext.o \
$(OBJ_DIR)/lal_tersoff_mod.o $(OBJ_DIR)/lal_tersoff_mod_ext.o \
@ -82,7 +82,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \
$(OBJ_DIR)/lal_lj_expand_coul_long.o $(OBJ_DIR)/lal_lj_expand_coul_long_ext.o \
$(OBJ_DIR)/lal_coul_long_cs.o $(OBJ_DIR)/lal_coul_long_cs_ext.o \
$(OBJ_DIR)/lal_born_coul_long_cs.o $(OBJ_DIR)/lal_born_coul_long_cs_ext.o \
$(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o
$(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o \
$(OBJ_DIR)/lal_lj_tip4p_long.o $(OBJ_DIR)/lal_lj_tip4p_long_ext.o
CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \
$(OBJ_DIR)/atom.cubin $(OBJ_DIR)/atom_cubin.h \
@ -143,7 +144,8 @@ CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \
$(OBJ_DIR)/lj_expand_coul_long.cubin $(OBJ_DIR)/lj_expand_coul_long_cubin.h \
$(OBJ_DIR)/coul_long_cs.cubin $(OBJ_DIR)/coul_long_cs_cubin.h \
$(OBJ_DIR)/born_coul_long_cs.cubin $(OBJ_DIR)/born_coul_long_cs_cubin.h \
$(OBJ_DIR)/born_coul_wolf_cs.cubin $(OBJ_DIR)/born_coul_wolf_cs_cubin.h
$(OBJ_DIR)/born_coul_wolf_cs.cubin $(OBJ_DIR)/born_coul_wolf_cs_cubin.h \
$(OBJ_DIR)/lj_tip4p_long.cubin $(OBJ_DIR)/lj_tip4p_long_cubin.h
all: $(OBJ_DIR) $(GPU_LIB) $(EXECS)
@ -297,6 +299,18 @@ $(OBJ_DIR)/lal_lj.o: $(ALL_H) lal_lj.h lal_lj.cpp $(OBJ_DIR)/lj_cubin.h $(OBJ_DI
$(OBJ_DIR)/lal_lj_ext.o: $(ALL_H) lal_lj.h lal_lj_ext.cpp lal_base_atomic.h
$(CUDR) -o $@ -c lal_lj_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lj_tip4p_long.cubin: lal_lj_tip4p_long.cu lal_precision.h lal_preprocessor.h
$(CUDA) --fatbin -DNV_KERNEL -o $@ lal_lj_tip4p_long.cu
$(OBJ_DIR)/lj_tip4p_long_cubin.h: $(OBJ_DIR)/lj_tip4p_long.cubin $(OBJ_DIR)/lj_tip4p_long.cubin
$(BIN2C) -c -n lj_tip4p_long $(OBJ_DIR)/lj_tip4p_long.cubin > $(OBJ_DIR)/lj_tip4p_long_cubin.h
$(OBJ_DIR)/lal_lj_tip4p_long.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long.cpp $(OBJ_DIR)/lj_tip4p_long_cubin.h $(OBJ_DIR)/lal_base_atomic.o
$(CUDR) -o $@ -c lal_lj_tip4p_long.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_lj_tip4p_long_ext.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long_ext.cpp lal_base_atomic.h
$(CUDR) -o $@ -c lal_lj_tip4p_long_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lj_coul.cubin: lal_lj_coul.cu lal_precision.h lal_preprocessor.h
$(CUDA) --fatbin -DNV_KERNEL -o $@ lal_lj_coul.cu
@ -717,6 +731,15 @@ $(OBJ_DIR)/dpd.cubin: lal_dpd.cu lal_precision.h lal_preprocessor.h
$(OBJ_DIR)/dpd_cubin.h: $(OBJ_DIR)/dpd.cubin $(OBJ_DIR)/dpd.cubin
$(BIN2C) -c -n dpd $(OBJ_DIR)/dpd.cubin > $(OBJ_DIR)/dpd_cubin.h
$(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cubin.h $(OBJ_DIR)/lal_base_dpd.o
$(CUDR) -o $@ -c lal_dpd.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_dpd_ext.o: $(ALL_H) lal_dpd.h lal_dpd_ext.cpp lal_base_dpd.h
$(CUDR) -o $@ -c lal_dpd_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_dpd_tstat_ext.o: $(ALL_H) lal_dpd.h lal_dpd_tstat_ext.cpp lal_base_dpd.h
$(CUDR) -o $@ -c lal_dpd_tstat_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/ufm.cubin: lal_ufm.cu lal_precision.h lal_preprocessor.h
$(CUDA) --fatbin -DNV_KERNEL -o $@ lal_ufm.cu
@ -729,12 +752,6 @@ $(OBJ_DIR)/lal_ufm.o: $(ALL_H) lal_ufm.h lal_ufm.cpp $(OBJ_DIR)/ufm_cubin.h $(OB
$(OBJ_DIR)/lal_ufm_ext.o: $(ALL_H) lal_ufm.h lal_ufm_ext.cpp lal_base_atomic.h
$(CUDR) -o $@ -c lal_ufm_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cubin.h $(OBJ_DIR)/lal_base_dpd.o
$(CUDR) -o $@ -c lal_dpd.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_dpd_ext.o: $(ALL_H) lal_dpd.h lal_dpd_ext.cpp lal_base_dpd.h
$(CUDR) -o $@ -c lal_dpd_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/tersoff.cubin: lal_tersoff.cu lal_precision.h lal_tersoff_extra.h lal_preprocessor.h
$(CUDA) --fatbin -DNV_KERNEL -o $@ lal_tersoff.cu

5
lib/gpu/Opencl.makefile
View File

@ -58,7 +58,7 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_answer.o \
$(OBJ_DIR)/lal_soft.o $(OBJ_DIR)/lal_soft_ext.o \
$(OBJ_DIR)/lal_lj_coul_msm.o $(OBJ_DIR)/lal_lj_coul_msm_ext.o \
$(OBJ_DIR)/lal_lj_gromacs.o $(OBJ_DIR)/lal_lj_gromacs_ext.o \
$(OBJ_DIR)/lal_dpd.o $(OBJ_DIR)/lal_dpd_ext.o \
$(OBJ_DIR)/lal_dpd.o $(OBJ_DIR)/lal_dpd_ext.o $(OBJ_DIR)/lal_dpd_tstat_ext.o \
$(OBJ_DIR)/lal_tersoff.o $(OBJ_DIR)/lal_tersoff_ext.o \
$(OBJ_DIR)/lal_tersoff_zbl.o $(OBJ_DIR)/lal_tersoff_zbl_ext.o \
$(OBJ_DIR)/lal_tersoff_mod.o $(OBJ_DIR)/lal_tersoff_mod_ext.o \
@ -534,6 +534,9 @@ $(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cl.h $(OBJ_
$(OBJ_DIR)/lal_dpd_ext.o: $(ALL_H) lal_dpd.h lal_dpd_ext.cpp lal_base_dpd.h
$(OCL) -o $@ -c lal_dpd_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/lal_dpd_tstat_ext.o: $(ALL_H) lal_dpd.h lal_dpd_tstat_ext.cpp lal_base_dpd.h
$(OCL) -o $@ -c lal_dpd_tstat_ext.cpp -I$(OBJ_DIR)
$(OBJ_DIR)/tersoff_cl.h: lal_tersoff.cu lal_tersoff_extra.h $(PRE1_H)
$(BSH) ./geryon/file_to_cstr.sh tersoff $(PRE1_H) lal_tersoff_extra.h lal_tersoff.cu $(OBJ_DIR)/tersoff_cl.h;

6
lib/gpu/lal_dpd_ext.cpp
View File

@ -29,7 +29,7 @@ static DPD<PRECISION,ACC_PRECISION> DPDMF;
// ---------------------------------------------------------------------------
int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0,
double **host_gamma, double **host_sigma, double **host_cut,
double *special_lj, bool tstat_only, const int inum,
double *special_lj, const int inum,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen) {
DPDMF.clear();
@ -55,7 +55,7 @@ int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0,
int init_ok=0;
if (world_me==0)
init_ok=DPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma,
host_cut, special_lj, tstat_only, inum, nall, 300,
host_cut, special_lj, false, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen);
DPDMF.device->world_barrier();
@ -73,7 +73,7 @@ int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0,
}
if (gpu_rank==i && world_me!=0)
init_ok=DPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma,
host_cut, special_lj, tstat_only, inum, nall, 300,
host_cut, special_lj, false, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen);
DPDMF.device->gpu_barrier();

133
lib/gpu/lal_dpd_tstat_ext.cpp Normal file
View File

@ -0,0 +1,133 @@
/***************************************************************************
dpd_stat_ext.cpp
-------------------
Trung Dac Nguyen (Northwestern)
Functions for LAMMPS access to dpd/tstat acceleration routines.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin : Sep 18, 2020
email : ndactrung@gmail.com
***************************************************************************/
#include <iostream>
#include <cassert>
#include <cmath>
#include "lal_dpd.h"
using namespace std;
using namespace LAMMPS_AL;
static DPD<PRECISION,ACC_PRECISION> DPDTMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int dpd_tstat_gpu_init(const int ntypes, double **cutsq, double **host_a0,
double **host_gamma, double **host_sigma, double **host_cut,
double *special_lj, const int inum,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen) {
DPDTMF.clear();
gpu_mode=DPDTMF.device->gpu_mode();
double gpu_split=DPDTMF.device->particle_split();
int first_gpu=DPDTMF.device->first_device();
int last_gpu=DPDTMF.device->last_device();
int world_me=DPDTMF.device->world_me();
int gpu_rank=DPDTMF.device->gpu_rank();
int procs_per_gpu=DPDTMF.device->procs_per_gpu();
DPDTMF.device->init_message(screen,"dpd/tstat",first_gpu,last_gpu);
bool message=false;
if (DPDTMF.device->replica_me()==0 && screen)
message=true;
if (message) {
fprintf(screen,"Initializing Device and compiling on process 0...");
fflush(screen);
}
int init_ok=0;
if (world_me==0)
init_ok=DPDTMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma,
host_cut, special_lj, true, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen);
DPDTMF.device->world_barrier();
if (message)
fprintf(screen,"Done.\n");
for (int i=0; i<procs_per_gpu; i++) {
if (message) {
if (last_gpu-first_gpu==0)
fprintf(screen,"Initializing Device %d on core %d...",first_gpu,i);
else
fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
last_gpu,i);
fflush(screen);
}
if (gpu_rank==i && world_me!=0)
init_ok=DPDTMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma,
host_cut, special_lj, true, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen);
DPDTMF.device->gpu_barrier();
if (message)
fprintf(screen,"Done.\n");
}
if (message)
fprintf(screen,"\n");
if (init_ok==0)
DPDTMF.estimate_gpu_overhead();
return init_ok;
}
void dpd_tstat_gpu_clear() {
DPDTMF.clear();
}
int ** dpd_tstat_gpu_compute_n(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo,
double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, bool &success,
double **host_v, const double dtinvsqrt,
const int seed, const int timestep,
double *boxlo, double *prd) {
return DPDTMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
subhi, tag, nspecial, special, eflag, vflag, eatom,
vatom, host_start, ilist, jnum, cpu_time, success,
host_v, dtinvsqrt, seed, timestep, boxlo, prd);
}
void dpd_tstat_gpu_compute(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success, tagint *tag,
double **host_v, const double dtinvsqrt,
const int seed, const int timestep,
const int nlocal, double *boxlo, double *prd) {
DPDTMF.compute(ago, inum_full, nall, host_x, host_type, ilist, numj,
firstneigh, eflag, vflag, eatom, vatom, host_start, cpu_time, success,
tag, host_v, dtinvsqrt, seed, timestep, nlocal, boxlo, prd);
}
void dpd_tstat_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma,
double **host_sigma, double **host_cut)
{
DPDTMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut);
}
double dpd_tstat_gpu_bytes() {
return DPDTMF.host_memory_usage();
}

4
src/GPU/pair_dpd_gpu.cpp
View File

@ -43,7 +43,7 @@ using namespace LAMMPS_NS;
int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0,
double **host_gamma, double **host_sigma, double **host_cut,
double *special_lj, bool tstat_only, const int inum,
double *special_lj, const int inum,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen);
void dpd_gpu_clear();
@ -309,7 +309,7 @@ void PairDPDGPU::init_style()
if (atom->molecular)
maxspecial=atom->maxspecial;
int success = dpd_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma,
cut, force->special_lj, false, atom->nlocal,
cut, force->special_lj, atom->nlocal,
atom->nlocal+atom->nghost, 300, maxspecial,
cell_size, gpu_mode, screen);
GPU_EXTRA::check_flag(success,error,world);

28
src/GPU/pair_dpd_tstat_gpu.cpp
View File

@ -41,13 +41,13 @@ using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition
int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0,
int dpd_tstat_gpu_init(const int ntypes, double **cutsq, double **host_a0,
double **host_gamma, double **host_sigma, double **host_cut,
double *special_lj, bool tstat_only, const int inum,
double *special_lj, const int inum,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen);
void dpd_gpu_clear();
int ** dpd_gpu_compute_n(const int ago, const int inum_full, const int nall,
void dpd_tstat_gpu_clear();
int ** dpd_tstat_gpu_compute_n(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo,
double *subhi, tagint *tag, int **nspecial,
tagint **special, const bool eflag, const bool vflag,
@ -56,7 +56,7 @@ int ** dpd_gpu_compute_n(const int ago, const int inum_full, const int nall,
double **host_v, const double dtinvsqrt,
const int seed, const int timestep,
double *boxlo, double *prd);
void dpd_gpu_compute(const int ago, const int inum_full, const int nall,
void dpd_tstat_gpu_compute(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
@ -64,9 +64,9 @@ void dpd_gpu_compute(const int ago, const int inum_full, const int nall,
double **host_v, const double dtinvsqrt,
const int seed, const int timestep,
const int nlocal, double *boxlo, double *prd);
void dpd_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma,
void dpd_tstat_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma,
double **host_sigma, double **host_cut);
double dpd_gpu_bytes();
double dpd_tstat_gpu_bytes();
#define EPSILON 1.0e-10
@ -223,7 +223,7 @@ PairDPDTstatGPU::PairDPDTstatGPU(LAMMPS *lmp) : PairDPDTstat(lmp),
PairDPDTstatGPU::~PairDPDTstatGPU()
{
dpd_gpu_clear();
dpd_tstat_gpu_clear();
}
/* ---------------------------------------------------------------------- */
@ -243,7 +243,7 @@ void PairDPDTstatGPU::compute(int eflag, int vflag)
for (int j = i; j <= atom->ntypes; j++)
sigma[i][j] = sigma[j][i] = sqrt(2.0*boltz*temperature*gamma[i][j]);
dpd_gpu_update_coeff(atom->ntypes+1, a0, gamma, sigma, cut);
dpd_tstat_gpu_update_coeff(atom->ntypes+1, a0, gamma, sigma, cut);
}
int nall = atom->nlocal + atom->nghost;
@ -266,7 +266,7 @@ void PairDPDTstatGPU::compute(int eflag, int vflag)
domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi);
}
inum = atom->nlocal;
firstneigh = dpd_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
firstneigh = dpd_tstat_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
atom->type, sublo, subhi,
atom->tag, atom->nspecial, atom->special,
eflag, vflag, eflag_atom, vflag_atom,
@ -279,7 +279,7 @@ void PairDPDTstatGPU::compute(int eflag, int vflag)
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
dpd_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
dpd_tstat_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
vflag_atom, host_start, cpu_time, success,
atom->tag, atom->v, dtinvsqrt, seed,
@ -325,8 +325,8 @@ void PairDPDTstatGPU::init_style()
int maxspecial=0;
if (atom->molecular)
maxspecial=atom->maxspecial;
int success = dpd_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma,
cut, force->special_lj, true, atom->nlocal,
int success = dpd_tstat_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma,
cut, force->special_lj, atom->nlocal,
atom->nlocal+atom->nghost, 300, maxspecial,
cell_size, gpu_mode, screen);
GPU_EXTRA::check_flag(success,error,world);
@ -343,7 +343,7 @@ void PairDPDTstatGPU::init_style()
double PairDPDTstatGPU::memory_usage()
{
double bytes = Pair::memory_usage();
return bytes + dpd_gpu_bytes();
return bytes + dpd_tstat_gpu_bytes();
}
/* ---------------------------------------------------------------------- */