[molpro-user] Using molpro-user with Slurm

Ben Roberts ben at roberts.geek.nz
Wed May 18 06:27:36 CEST 2016

Hi list,


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




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>"




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


I hope this is helpful.


Best regards,

Ben Roberts



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