revert prod_force OMP in deepmodeling#1360

Sometimes when box is quite small (i.e. box size < 2 * rcut), the same atom may repeat to appear in the neighbor list. This cause inaccurate results when using OMP.
njzjz · Aug 17, 2022 · d9df710 · d9df710
1 parent 7aea9cf
commit d9df710
Showing 1 changed file with 0 additions and 6 deletions.
diff --git a/source/lib/src/prod_force.cc b/source/lib/src/prod_force.cc
@@ -37,17 +37,14 @@ prod_force_a_cpu(
 
   memset(force, 0, sizeof(FPTYPE) * nall * 3);
   // compute force of a frame
-  #pragma omp parallel
   for (int i_idx = start_index; i_idx < start_index + nloc; ++i_idx) {
     // deriv wrt center atom
-    #pragma omp single
     for (int aa = 0; aa < ndescrpt; ++aa) {
       force[i_idx * 3 + 0] -= net_deriv[i_idx * ndescrpt + aa] * env_deriv[i_idx * ndescrpt * 3 + aa * 3 + 0];
       force[i_idx * 3 + 1] -= net_deriv[i_idx * ndescrpt + aa] * env_deriv[i_idx * ndescrpt * 3 + aa * 3 + 1];
       force[i_idx * 3 + 2] -= net_deriv[i_idx * ndescrpt + aa] * env_deriv[i_idx * ndescrpt * 3 + aa * 3 + 2];
     }
     // deriv wrt neighbors
-    #pragma omp for
     for (int jj = 0; jj < nnei; ++jj) {
       int j_idx = nlist[i_idx * nnei + jj];
       if (j_idx < 0) continue;
@@ -111,18 +108,15 @@ prod_force_r_cpu(
   }
 
   // compute force of a frame
-  #pragma omp parallel
   for (int ii = 0; ii < nloc; ++ii){
     int i_idx = ii;	
     // deriv wrt center atom
-    #pragma omp single
     for (int aa = 0; aa < ndescrpt; ++aa){
       force[i_idx * 3 + 0] -= net_deriv[i_idx * ndescrpt + aa] * env_deriv[i_idx * ndescrpt * 3 + aa * 3 + 0];
       force[i_idx * 3 + 1] -= net_deriv[i_idx * ndescrpt + aa] * env_deriv[i_idx * ndescrpt * 3 + aa * 3 + 1];
       force[i_idx * 3 + 2] -= net_deriv[i_idx * ndescrpt + aa] * env_deriv[i_idx * ndescrpt * 3 + aa * 3 + 2];
     }
     // deriv wrt neighbors
-    #pragma omp for
     for (int jj = 0; jj < nnei; ++jj){
       int j_idx = nlist[i_idx * nnei + jj];
       // if (j_idx > nloc) j_idx = j_idx % nloc;