Molcas Forum

srk

Member

Registered: 2020-01-20

Posts: 4

parnell failing when run using > 1 processor

Hello,
I've compiled both OpenMolcas 19.11 and 18.9, and both have the following problem: a serial calculation run using 'pymolcas' works fine, but if I try to use 'pymolcas -np 2 myfile.input' then parnell cannot make the necessary temp directories, thus:

cannot change directory: No such file or directory
1 parnell_init: fatal error, could not switch to directory /tmp/MOLCAS/tmp_1
1 parnell: ABORTING
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
[warn] Epoll MOD(1) on fd 26 failed.  Old events were 6; read change was 0 (none); write change was 2 (del): Bad file descriptor
[warn] Epoll MOD(4) on fd 26 failed.  Old events were 6; read change was 2 (del); write change was 0 (none): Bad file descriptor
cannot change directory: No such file or directory
1 parnell_init: fatal error, could not switch to directory /tmp/MOLCAS/tmp_1
1 parnell: ABORTING
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD
with errorcode 1.

and so on ..

This happens no matter where I set MOLCAS_WORKDIR to point to. The RUNBINARY line in 'molcas.rte' looks fine, invoking mpirun in what looks like a reasonable way.

No matter what I do, it seems I can't persuade even the 'parnell' component to start correctly.

HAs anyone experienced this, and if so, what was the cause?
Thanks.