We're using MatStudio 4.4 - we've had this same problem with 4.3, though 4.2 seemed to work OK.

Certain jobs, especially CASTEP jobs, are ignoring MPI settings and either executing things locally (switching off the MPI execution) or doing MPI on a single host, ignoring the 'machines' file.

We've started to have certain DMoL3 jobs, submitted as MPI jobs across several hosts, execute with the full amount of CPUs requested on a single host, even though the SGE submission script and the machines file are using all the MPI settings.

Does this message (from stdouterr.txt) indicate that MatStudio is overriding the MPI settings and running everything on a single host?

1235408407 message Warning: ecp takes precedence over using symmetrized basis

I'm attempting to track down whether I have an issue with the MatStudio setup or if certain jobs are causing MatStudio to behave differently.

Thanks!

Mark