ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Separate the computation of hneigh into another kernel

Browse Source 
Simplify the main GPU kernel and add another kernel 'k_pair_reneigh'. It works good on GTX1070 (Pascal), but still there is a problem with non-deterministic results on Volta.

I reimplement BaseCharge::compute methods in the child class LJ_TIP4PLong to correctly embed a new kernel in the code.

Also commit includes some codestyle fixes.
This commit is contained in:
Vsevak
2019-12-06 21:41:02 +03:00
parent 66a076b819
commit a2f9fa8e78
5 changed files with 252 additions and 105 deletions
Download Patch File Download Diff File Expand all files Collapse all files

12
lib/gpu/lal_lj_tip4p_long_ext.cpp
View File

@ -112,14 +112,18 @@ void ljtip4p_long_gpu_clear() {
int ** ljtip4p_long_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,
double *sublo, double *subhi,
tagint *tag, int *map_array, int map_size,
int *sametag, int max_same,
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,
bool &success, double *host_q, double *boxlo,
double *prd) {
return LJTIP4PLMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
subhi, tag, nspecial, special, eflag, vflag, eatom,
subhi, tag, map_array, map_size, sametag, max_same,
nspecial, special, eflag, vflag, eatom,
vatom, host_start, ilist, jnum, cpu_time, success,
host_q,boxlo, prd);
}
@ -139,10 +143,10 @@ double ljtip4p_long_gpu_bytes() {
return LJTIP4PLMF.host_memory_usage();
}
void ljtip4p_long_copy_molecule_data(int **hn, double **m, int n, int* tag,
void ljtip4p_long_copy_molecule_data(int n, int* tag,
int *map_array, int map_size,
int *sametag, int max_same, int ago){
LJTIP4PLMF.copy_relations_data(hn, m, n, tag,map_array,map_size,sametag, max_same, ago);
LJTIP4PLMF.copy_relations_data(n, tag, map_array, map_size, sametag, max_same, ago);
}