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Merge pull request brucefan1983#661 from brucefan1983/fix_bug_multi_g…
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…pu_energy

fix energy bug for multi-gpu
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brucefan1983 committed Jun 30, 2024
2 parents 6cd079f + 0350774 commit 9a9e874
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/force/nep3_multigpu.cu
Original file line number Diff line number Diff line change
Expand Up @@ -1004,7 +1004,7 @@ static __global__ void find_descriptor(

apply_ann_one_layer(
annmb.dim, annmb.num_neurons1, annmb.w0[t1], annmb.b0[t1], annmb.w1[t1], annmb.b1, q, F, Fp);
g_pe[n1] += F;
g_pe[n1] = F;

for (int d = 0; d < annmb.dim; ++d) {
g_Fp[d * N + n1] = Fp[d] * paramb.q_scaler[d];
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