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Feb2021 GPU Package Update - GPU Package Files

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This commit is contained in:
Michael Brown
2021-02-15 08:20:50 -08:00
parent 16004e8f45
commit e7e2d2323b
345 changed files with 13424 additions and 7708 deletions
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15
src/GPU/pair_born_gpu.cpp
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@ -48,13 +48,13 @@ int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
const int maxspecial, const double cell_size,
int &gpu_mode, FILE *screen);
void born_gpu_reinit(const int ntypes, double **host_rhoinv,
double **host_born1, double **host_born2, double **host_born3,
double **host_a, double **host_c, double **host_d,
double **offset);
double **host_born1, double **host_born2,
double **host_born3, double **host_a, double **host_c,
double **host_d, double **offset);
void born_gpu_clear();
int ** born_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,
int ** born_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,
@ -163,10 +163,11 @@ void PairBornGPU::init_style()
int maxspecial=0;
if (atom->molecular)
maxspecial=atom->maxspecial;
int mnf = 5e-2 * neighbor->oneatom;
int success = born_gpu_init(atom->ntypes+1, cutsq, rhoinv,
born1, born2, born3, a, c, d, sigma,
offset, force->special_lj, atom->nlocal,
atom->nlocal+atom->nghost, 300, maxspecial,
atom->nlocal+atom->nghost, mnf, maxspecial,
cell_size, gpu_mode, screen);
GPU_EXTRA::check_flag(success,error,world);