change pyscf launch command

molmod · Dec 8, 2023 · 08c4e7d · 08c4e7d
1 parent 3a0c7ff
commit 08c4e7d
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/psiflow/reference/_pyscf.py b/psiflow/reference/_pyscf.py
@@ -154,6 +154,8 @@ def pyscf_singlepoint_pre(
         command_cd,
         command_write,
         "export OMP_NUM_THREADS={};".format(omp_num_threads),
+        "export OMP_PROC_BIND=true;",
+        "export KMP_AFFINITY=granularity=fine,compact,1,0;"
         "timeout -s 9 {}s python generated.py || true".format(max(walltime - 2, 0)),
     ]
     return " ".join(command_list)