[molpro-user] Using molpro-user with Slurm

[Ben Roberts]

Hi list,

 

In January, I note that Naveed Near-Ansari had some difficulty running
Molpro with Slurm:

 

http://www.molpro.net/pipermail/molpro-user/2016-January/006605.html

 

We have had the same difficulty at our facility, but I was able to resolve
it by editing the first LAUNCHER line in the "molpro" executable (that is,
molpro, not molpro.exe). I replaced the following line:

 

LAUNCHER="${MOLPRO_PREFIX}/bin/mpiexec.hydra <arguments>"

 

With

 

LAUNCHER="/usr/bin/srun %x"

 

The "%x" is vitally important as it is replaced by the Molpro executable
string (the path to molpro.exe) at runtime. Other arguments that are given
to mpiexec.hydra may or may not be required, depending on the particular
configuration of Slurm. Moreover, the path to srun may differ from site to
site.

 

I hope this is helpful.

 

Best regards,

Ben Roberts

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20160518/6848ed50/attachment.html>