Molcas Forum

Rainy

Member

Registered: 2023-07-16

Posts: 0

Parallelization issue

Hello,

I have compiled OpenMolcas 23.06 and got the problem on parallelization. If I run with more than one processor then the parnell module can't create the sub tmp_n directories:

cannot change directory: No such file or directory
8 parnell_init: fatal error, could not switch to directory /tmp/molcas/test/tmp_8
8 parnell: ABORTING
Abort(1) on node 8 (rank 8 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8
cannot change directory: No such file or directory
2 parnell_init: fatal error, could not switch to directory /tmp/molcas/test/tmp_2
2 parnell: ABORTING

I looked into the parnell.h file in source code:

parnell_status_t parnell_init(void) {
  char tmpWorkDir[FILENAME_MAX + 7];

  /* all process should have been started in the main work directory */
  if (WorkDir[0] == 0 && getcwd(WorkDir, FILENAME_MAX) == NULL) {
    perror("while calling getcwd");
    fprintf(stderr, "%d parnell_init: fatal error, could not determine current working directory\n", MyRank);
    return PARNELL_ERROR;
  }
  /* set MyWorkDir and switch to it */
  if (MyWorkDir[0] == 0) {
    if (MyRank == 0) {
      strncpy(MyWorkDir, WorkDir, FILENAME_MAX);
    } else {
      snprintf(tmpWorkDir, FILENAME_MAX + 7, "%s/tmp_%d", WorkDir, MyRank);
      strncpy(MyWorkDir, tmpWorkDir, FILENAME_MAX - 1);
      MyWorkDir[FILENAME_MAX - 1] = 0;
      if (chdir(MyWorkDir) != 0) {
        perror("cannot change directory");
        fprintf(stderr, "%d parnell_init: fatal error, could not switch to directory %s\n", MyRank, MyWorkDir);
        return PARNELL_ERROR;
      }
    }
  }
  return PARNELL_OK;
}

I have noticed the same topic https://molcasforum.univie.ac.at/viewtopic.php?id=658, but there is no answer. Could someone please advise me on how to fix this? 

Thank you!

yqzhang6518

Member

Registered: 2016-04-20

Posts: 11

Re: Parallelization issue

I also meet such problems from OpenMolcas 23.06. For the previous versions, it is OK.