Added in explicit reference column behaviour for bik rows

2022-02-21 10:08:58 -08:00
parent 3ddcd3308f
commit c725550fff
1 changed files with 1 additions and 1 deletions
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@ -480,7 +480,7 @@ void ComputeSnap::compute_array()
  MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);

  // assign energy to last column
-
+  for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
  int irow = 0;
  double reference_energy = c_pe->compute_scalar();
  snapall[irow][lastcol] = reference_energy;