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Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu pair style eam is used for only a subset of the pair types. eam being the first substyle works correctly, but otherwise will give incorrect forces

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This commit is contained in:
Trung Nguyen
2021-03-02 12:57:32 -06:00
parent 0f63f07ce5
commit d5c3e1786a
9 changed files with 43 additions and 26 deletions
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6
lib/gpu/lal_eam_fs_ext.cpp
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@ -30,7 +30,7 @@ static EAM<PRECISION,ACC_PRECISION> EAMFSMF;
int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
int **host_type2rhor, int **host_type2z2r, int *host_type2frho,
double ***host_rhor_spline, double ***host_z2r_spline,
double ***host_frho_spline,
double ***host_frho_spline, double** host_cutsq,
double rdr, double rdrho, double rhomax, int nrhor,
int nrho, int nz2r, int nfrho, int nr,
const int nlocal, const int nall, const int max_nbors,
@ -66,7 +66,7 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
if (world_me==0)
init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
host_type2frho, host_rhor_spline, host_z2r_spline,
host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
host_frho_spline, host_cutsq, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size,
gpu_split, screen);
@ -86,7 +86,7 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
if (gpu_rank==i && world_me!=0)
init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
host_type2frho, host_rhor_spline, host_z2r_spline,
host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho,
host_frho_spline, host_cutsq, rdr, rdrho, rhomax, nrhor, nrho,
nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial,
cell_size, gpu_split, screen);