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Implement host MPI for fused QEQ

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Change-Id: I3278a72878fb7cdb64a059aaf025c039dc0d71e5
This commit is contained in:
Nick Curtis
2021-09-15 14:39:34 -04:00
parent fb379dab15
commit 00cbb633bf
1 changed files with 33 additions and 3 deletions
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36
src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
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@ -2031,8 +2031,18 @@ int FixQEqReaxFFKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *
int m;
if (pack_flag == 1) {
#ifndef HIP_OPT_CG_SOLVE_FUSED
k_d.sync_host();
for (m = 0; m < n; m++) buf[m] = h_d[list[m]];
#else
k_d_fused.sync_host();
for (m = 0; m < n; m++) {
if (!(converged & 1))
buf[m*2] = h_d_fused(list[m],0);
if (!(converged & 2))
buf[m*2+1] = h_d_fused(list[m],1);
}
#endif
} else if (pack_flag == 2) {
k_s.sync_host();
for (m = 0; m < n; m++) buf[m] = h_s[list[m]];
@ -2044,7 +2054,16 @@ int FixQEqReaxFFKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *
for (m = 0; m < n; m++) buf[m] = atom->q[list[m]];
}
#ifdef HIP_OPT_CG_SOLVE_FUSED
if (pack_flag == 1) {
// sending 2x the data
return 2*n;
} else {
return n;
}
#else
return n;
#endif
}
/* ---------------------------------------------------------------------- */
@ -2055,9 +2074,20 @@ void FixQEqReaxFFKokkos<DeviceType>::unpack_forward_comm(int n, int first, doubl
int i, m;
if (pack_flag == 1) {
k_d.sync_host();
for (m = 0, i = first; m < n; m++, i++) h_d[i] = buf[m];
k_d.modify_host();
#ifndef HIP_OPT_CG_SOLVE_FUSED
k_d.sync_host();
for (m = 0, i = first; m < n; m++, i++) h_d[i] = buf[m];
k_d.modify_host();
#else
k_d_fused.sync_host();
for (m = 0, i = first; m < n; m++, i++) {
if (!(converged & 1))
h_d_fused(i,0) = buf[m*2];
if (!(converged & 2))
h_d_fused(i,1) = buf[m*2+1];
}
k_d_fused.modify_host();
#endif
} else if (pack_flag == 2) {
k_s.sync_host();
for (m = 0, i = first; m < n; m++, i++) h_s[i] = buf[m];