Skip to content

fix se_a compression for just enough sel and symmetrical coordinates #2924

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
wanghan-iapcm merged 2 commits into from
Oct 15, 2023
Merged

fix se_a compression for just enough sel and symmetrical coordinates #2924

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
6a9aafd
fix se_a compression for just enough sel and symmetrical coordinates
njzjz Oct 15, 2023
91ee714
fix typo
njzjz Oct 15, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
12 changes: 9 additions & 3 deletions source/lib/src/gpu/tabulate.cu
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -200,7 +200,9 @@ __global__ void tabulate_fusion_se_a_fifth_order_polynomial(
FPTYPE var[6];
for (int ii = 0; ii < nnei; ii++) {
FPTYPE xx = em_x[block_idx * nnei + ii];
if (xx == ago && is_sorted) {
if (xx == ago && em[block_idx * nnei * 4 + ii * 4 + 1] == 0. &&
em[block_idx * nnei * 4 + ii * 4 + 2] == 0. &&
em[block_idx * nnei * 4 + ii * 4 + 3] == 0. && is_sorted) {
unloop = true;
breakpoint = ii;
}
Expand Down Expand Up @@ -286,7 +288,9 @@ __global__ void tabulate_fusion_se_a_grad_fifth_order_polynomial(
FPTYPE ago = GpuShuffleSync(0xffffffff, em_x[block_idx * nnei + nnei - 1], 0);
for (int ii = warp_idx; ii < nnei; ii += KTILE) {
FPTYPE xx = em_x[block_idx * nnei + ii];
if (ago == xx && is_sorted) {
if (ago == xx && em[block_idx * nnei * 4 + ii * 4 + 1] == 0. &&
em[block_idx * nnei * 4 + ii * 4 + 2] == 0. &&
em[block_idx * nnei * 4 + ii * 4 + 3] == 0. && is_sorted) {
unloop = true;
breakpoint = ii;
}
Expand Down Expand Up @@ -393,7 +397,9 @@ __global__ void tabulate_fusion_se_a_grad_grad_fifth_order_polynomial(
for (int ii = 0; ii < nnei; ii++) {
FPTYPE xx = em_x[block_idx * nnei + ii];
FPTYPE dz_xx = dz_dy_dem_x[block_idx * nnei + ii];
if (xx == ago && is_sorted) {
if (xx == ago && em[block_idx * nnei * 4 + ii * 4 + 1] == 0. &&
em[block_idx * nnei * 4 + ii * 4 + 2] == 0. &&
em[block_idx * nnei * 4 + ii * 4 + 3] == 0. && is_sorted) {
unloop = true;
breakpoint = ii;
}
Expand Down
6 changes: 3 additions & 3 deletions source/lib/src/tabulate.cc
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -108,7 +108,7 @@ void deepmd::tabulate_fusion_se_a_cpu(FPTYPE* out,
ll[2] = em[ii * nnei * 4 + jj * 4 + 2];
ll[3] = em[ii * nnei * 4 + jj * 4 + 3];
FPTYPE xx = em_x[ii * nnei + jj];
if (ago == xx && is_sorted) {
if (ago == xx && ll[1] == 0. && ll[2] == 0. && ll[3] == 0. && is_sorted) {
unloop = true;
}
int table_idx = 0;
Expand Down Expand Up @@ -195,7 +195,7 @@ void deepmd::tabulate_fusion_se_a_grad_cpu(FPTYPE* dy_dem_x,
ll[2] = em[ii * nnei * 4 + jj * 4 + 2];
ll[3] = em[ii * nnei * 4 + jj * 4 + 3];
FPTYPE xx = em_x[ii * nnei + jj];
if (ago == xx && is_sorted) {
if (ago == xx && ll[1] == 0. && ll[2] == 0. && ll[3] == 0. && is_sorted) {
unloop = true;
}
int table_idx = 0;
Expand Down Expand Up @@ -298,7 +298,7 @@ void deepmd::tabulate_fusion_se_a_grad_grad_cpu(FPTYPE* dz_dy,
hh[3] = dz_dy_dem[ii * nnei * 4 + jj * 4 + 3];
FPTYPE xx = em_x[ii * nnei + jj];
FPTYPE dz_xx = dz_dy_dem_x[ii * nnei + jj];
if (ago == xx && is_sorted) {
if (ago == xx && ll[1] == 0. && ll[2] == 0. && ll[3] == 0. && is_sorted) {
unloop = true;
}
int table_idx = 0;
Expand Down