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

Moved first_induce_iteration in induce() to the right place

Browse Source
This commit is contained in:
Trung Nguyen
2022-09-09 13:34:57 -05:00
parent 4b8caac727
commit b72b71837e
2 changed files with 5 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
lib/gpu/lal_base_amoeba.cpp
View File

@ -656,7 +656,7 @@ void BaseAmoebaT::precompute_induce(const int inum_full, const int bsorder,
template <class numtyp, class acctyp> template <class numtyp, class acctyp>
void BaseAmoebaT::compute_fphi_uind(const int inum_full, const int bsorder, void BaseAmoebaT::compute_fphi_uind(const int inum_full, const int bsorder,
double ***host_thetai1, double ***host_thetai2, double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** igrid, double ***host_thetai3, int** host_igrid,
double *host_grid_brick_start, double ****host_grid_brick, double *host_grid_brick_start, double ****host_grid_brick,
void** host_fdip_phi1, void **host_fdip_phi2, void **host_fdip_sum_phi, void** host_fdip_phi1, void **host_fdip_phi2, void **host_fdip_sum_phi,
int nzlo_out, int nzhi_out, int nylo_out, int nyhi_out, int nzlo_out, int nzhi_out, int nylo_out, int nyhi_out,
@ -666,9 +666,9 @@ void BaseAmoebaT::compute_fphi_uind(const int inum_full, const int bsorder,
if (first_iteration) { if (first_iteration) {
precompute_induce(inum_full, bsorder, host_thetai1, host_thetai2, host_thetai3, precompute_induce(inum_full, bsorder, host_thetai1, host_thetai2, host_thetai3,
igrid, host_grid_brick_start, host_grid_brick, nzlo_out, nzhi_out, host_igrid, host_grid_brick_start, host_grid_brick, nzlo_out, nzhi_out,
nylo_out, nyhi_out, nxlo_out, nxhi_out); nylo_out, nyhi_out, nxlo_out, nxhi_out);
if (first_iteration) first_iteration = false; first_iteration = false;
} }
// update the cgrid_brick with data host // update the cgrid_brick with data host

4
src/GPU/pair_amoeba_gpu.cpp
View File

@ -290,6 +290,8 @@ void PairAmoebaGPU::induce()
int debug = 1; int debug = 1;
first_induce_iteration = true;
// set cutoffs, taper coeffs, and PME params // set cutoffs, taper coeffs, and PME params
// create qfac here, free at end of polar() // create qfac here, free at end of polar()
@ -486,8 +488,6 @@ void PairAmoebaGPU::induce()
// conjugate gradient iteration of the mutual induced dipoles // conjugate gradient iteration of the mutual induced dipoles
first_induce_iteration = true;
while (!done) { while (!done) {
iter++; iter++;