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wrong init var and still force...

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This commit is contained in:
Eddy Barraud
2024-06-06 10:55:26 +02:00
parent 06f1b1bffa
commit 71d8fe564f
2 changed files with 7 additions and 8 deletions
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13
lib/gpu/lal_dpd_charged_ext.cpp
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@ -27,12 +27,11 @@ static DPDCharged<PRECISION,ACC_PRECISION> DPDCMF;
// --------------------------------------------------------------------------- // ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device // Allocate memory on host and device and copy constants to device
// --------------------------------------------------------------------------- // ---------------------------------------------------------------------------
int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma,
double **host_gamma, double **host_sigma, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq,
double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq,
double **host_scale, double *special_lj, const int inum, double **host_scale, double *special_lj, const int inum,
const int nall, const int max_nbors, const int maxspecial, const int nall, const int max_nbors, const int maxspecial, const double cell_size,
const double cell_size, int &gpu_mode, FILE *screen, double *host_special_coul, int &gpu_mode, FILE *screen, double *host_special_coul,
const double qqrd2e, const double g_ewald, const double lamda) { const double qqrd2e, const double g_ewald, const double lamda) {
DPDCMF.clear(); DPDCMF.clear();
gpu_mode=DPDCMF.device->gpu_mode(); gpu_mode=DPDCMF.device->gpu_mode();
@ -60,7 +59,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0,
host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq,
host_scale, special_lj, false, inum, nall, max_nbors, host_scale, special_lj, false, inum, nall, max_nbors,
maxspecial, cell_size, gpu_split, screen, maxspecial, cell_size, gpu_split, screen,
host_special_coul,->qqrd2e, g_ewald, lamda); host_special_coul,qqrd2e, g_ewald, lamda);
DPDCMF.device->world_barrier(); DPDCMF.device->world_barrier();
if (message) if (message)
@ -80,7 +79,7 @@ int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0,
host_cut_dpd, host_cut_dpdsq, host_cut_slatersq, host_cut_dpd, host_cut_dpdsq, host_cut_slatersq,
host_scale, special_lj, false, inum, nall, max_nbors, host_scale, special_lj, false, inum, nall, max_nbors,
maxspecial, cell_size, gpu_split, screen, maxspecial, cell_size, gpu_split, screen,
host_special_coul,force->qqrd2e, g_ewald, lamda); host_special_coul,qqrd2e, g_ewald, lamda);
DPDCMF.device->serialize_init(); DPDCMF.device->serialize_init();
if (message) if (message)

2
src/GPU/pair_dpd_charged_gpu.cpp
View File

@ -40,7 +40,7 @@ using namespace EwaldConst;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, int dpd_charged_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma,
double **host_sigma, double **host_cut_dpd, double **host_cut_dpd_sq, double **host_cut_slatersq, double **host_sigma, double **host_cut_dpd, double **host_cut_dpdsq, double **host_cut_slatersq,
double **host_scale, double *special_lj, const int inum, double **host_scale, double *special_lj, const int inum,
const int nall, const int max_nbors, const int maxspecial, const double cell_size, const int nall, const int max_nbors, const int maxspecial, const double cell_size,
int &gpu_mode, FILE *screen, double *host_special_coul, int &gpu_mode, FILE *screen, double *host_special_coul,