Added try/except to wrap os.remove('state.cpt')

wehs7661 · Aug 29, 2023 · 13efc15 · 13efc15
1 parent b6a96b8
commit 13efc15
Showing 1 changed file with 6 additions and 1 deletion.
diff --git a/ensemble_md/ensemble_EXE.py b/ensemble_md/ensemble_EXE.py
@@ -1336,7 +1336,12 @@ def run_mdrun(self, n):
             if returncode != 0:
                 print(f'Error on rank {rank} (return code: {returncode}):\n{stderr}')
             if self.rm_cpt is True:
-                os.remove('state.cpt')
+                # if the simulation went wrong, there would be no checkpoint file
+                try:
+                    os.remove('state.cpt')
+                except Exception:
+                    print('\n--------------------------------------------------------------------------\n')
+                    MPI.COMM_WORLD.Abort(1)
             os.chdir('../../')
 
         # gather return codes at rank 0