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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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6
lib/gpu/lal_lj_tip4p_long_ext.cpp
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@ -62,7 +62,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
if (world_me==0)
init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
host_lj4, offset, special_lj, inum,
tH, tO, alpha, qdist, nall, 300,
tH, tO, alpha, qdist, nall, max_nbors,
maxspecial, cell_size, gpu_split, screen,
host_cut_ljsq, host_cut_coulsq, host_cut_coulsqplus,
host_special_coul, qqrd2e, g_ewald, map_size, max_same);
@ -83,7 +83,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
if (gpu_rank==i && world_me!=0)
init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
offset, special_lj, inum,
tH, tO, alpha, qdist, nall, 300, maxspecial,
tH, tO, alpha, qdist, nall, max_nbors, maxspecial,
cell_size, gpu_split, screen, host_cut_ljsq,
host_cut_coulsq, host_cut_coulsqplus,
host_special_coul, qqrd2e,
@ -97,7 +97,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
fprintf(screen,"\n");
if (init_ok==0)
LJTIP4PLMF.estimate_gpu_overhead();
LJTIP4PLMF.estimate_gpu_overhead(2);
return init_ok;
}