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Refactored neighbor list builds and per-atom reallocation parts

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This commit is contained in:
Trung Nguyen
2021-09-07 13:05:57 -05:00
parent be5aa46df8
commit 4e346c2de6
4 changed files with 107 additions and 78 deletions
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5
lib/gpu/lal_amoeba_ext.cpp
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@ -127,6 +127,7 @@ int** amoeba_gpu_compute_polar_real(const int ago, const int inum_full,
int** amoeba_gpu_compute_udirect2b(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *host_amtype, int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp,
double *sublo, double *subhi, tagint *tag, int **nspecial,
tagint **special, int *nspecial15, tagint** special15,
const bool eflag, const bool vflag,
@ -135,8 +136,8 @@ int** amoeba_gpu_compute_udirect2b(const int ago, const int inum_full,
bool &success, double *host_q, double *boxlo,
double *prd, void **fieldp_ptr) {
return AMOEBAMF.compute_udirect2b(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, sublo, subhi,
tag, nspecial, special, nspecial15, special15,
host_amtype, host_amgroup, host_rpole, host_uind, host_uinp,
sublo, subhi, tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, host_q, boxlo, prd, fieldp_ptr);
}