revert prod_force OMP in #1360 (#1862)

* revert prod_force OMP in #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. * do not update pip Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> * revert pining pip; setting env for setuptools>=64 Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
deepmodeling · Aug 19, 2022 · acca2a6 · acca2a6
1 parent 7aea9cf
commit acca2a6
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diff --git a/.github/workflows/test_python.yml b/.github/workflows/test_python.yml
@@ -68,5 +68,6 @@ jobs:
         CC: gcc-${{ matrix.gcc }}
         CXX: g++-${{ matrix.gcc }}
         TENSORFLOW_VERSION: ${{ matrix.tf }}
+        SETUPTOOLS_ENABLE_FEATURES: "legacy-editable"
     - run: dp --version
     - run: pytest --cov=deepmd source/tests && codecov
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;