how to get GA running on your cluster

Posted by Steven Vancoillie on June 02, 2010 at 10:26:26:

Some hints for getting Molcas running in parallel:
-> use MPI (e.g. mpich or openmpi)
-> first check if you can run test.x under g/global/testing/ on multiple nodes (make sure it actually runs on different machines and not just cores by e.g. using enough processes or memory)
-> make sure you know the kind of network you're cluster is using and add the appropriate ARMCI_NETWORK=... to the GAOPTIONS in the Symbols file (e.g. if using infiniband with openib, i.e. OPENIB). This also means you have to add the correct linking flags to XLIB= in Symbols, e.g. in the openib case you would have to add -libverbs.
-> use the wrappers mpicc and mpif77 if possible instead of the naked compilers.

Follow Ups:

Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Some hints for getting Molcas running in parallel: : -> use MPI (e.g. mpich or openmpi) : -> first check if you can run test.x under g/global/testing/ on multiple nodes (make sure it actually runs on different machines and not just cores by e.g. using enough processes or memory) : -> make sure you know the kind of network you're cluster is using and add the appropriate ARMCI_NETWORK=... to the GAOPTIONS in the Symbols file (e.g. if using infiniband with openib, i.e. OPENIB). This also means you have to add the correct linking flags to XLIB= in Symbols, e.g. in the openib case you would have to add -libverbs. : -> use the wrappers mpicc and mpif77 if possible instead of the naked compilers.

[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]