molpro installation on "rocky linux" system

[JcbsRm]

Dear molpro users,

Previously i used molpro in Ubuntu system on a workstation. Now i changed the operating system as "Rocky Linux" and installed both serial and mpi versions (the installation successfully completed in both) but everytime i try to run a job, it gives the following error:

error after submitting job with       molpro hydrogen.com 

/opt/ohpc/pub/apps/molpro/2010-mpp/bin/molpro: line 244:  7485 Segmentation fault      (core dumped) /opt/ohpc/pub/apps/molpro/2010-mpp/src/mpich-install/bin/mpiexec -machinefile /tmp/procgrp.7410 -np 1 /opt/ohpc/pub/apps/molpro/2010-mpp/bin/molpro.exe hydrogen.com  

error after submitting job with       molpro -n 2 -t 2 hydrogen.com

/opt/ohpc/pub/apps/molpro/2010-mpp/bin/molpro: line 244:  7685 Segmentation fault      (core dumped) /opt/ohpc/pub/apps/molpro/2010-mpp/src/mpich-install/bin/mpiexec -machinefile /tmp/procgrp.7600 -np 2 /opt/ohpc/pub/apps/molpro/2010-mpp/bin/molpro.exe hydrogen.com -t 2

 Do you have any suggestions?  

best wishes 

Berkay

[Andy May]

Dear Berkay,

We had a similar direct query about this a few weeks ago, the following is adapted from the response I gave then, although I did not hear back.

Molpro 2010 is completely unsupported now I'm afraid, so we cannot spend a long time investigating problems with it. Firstly I would test whether you can directly run molpro.exe without mpiexec, this is known as singleton mode and will hopefully tell us whether the segmentation violation originates from molpro.exe or mpiexec, i.e. run :

/opt/ohpc/pub/apps/molpro/2010-mpp/bin/molpro.exe hydrogen.com 

Once you have determined whether it is molpro.exe or mpiexec that is the problem, you could try running this through a debugger to see if this gives a location where the seg fault occurs, or try running it through strace.

One final note, sometimes mpiexec has been known to seg fault when there is disagreement between the various places where the hostname is stored, perhaps try checking what the hostname and domainname command return, and adding them to /etc/hosts or checking if there is agreement there.

Best wishes,

Andy

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