Re: Molcas78 - GCC 4.8.1, MVAPICH2 1.9 - compilation error.

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Posted by Valera on July 13, 2013 at 16:54:51:

In Reply to: Re: Molcas78 - GCC 4.8.1, MVAPICH2 1.9 - compilation error. posted by Piotr Stuglik on July 13, 2013 at 09:39:11:

: Which GCC/Intel versions do you recommend?

Simple question to answer - I do recommend to use precompiled Molcas binaries, which we prepared for you.
I would _suggest_ to use GCC 4.6 to compile Molcas.
About MPI/OpenMPI: All parallelization in Molcas 7.8 is made via Global Array library. So, all incompatibilities with MPI/OpenMPI versions are related to incompatibilities with GA for your architecture. Check GA website in order to find appropriate MPI/OpenMPI library.

: I've done around 10 comprehensive tests for this and it's clear that the problem is test- and node-invariant (same test can or can not work on the same or different node).

There is an empirical rule in running Molcas, linked to GA : it usually works if only one core is used from a node, or all cores are allocated at one node. All kinds of mixtures - say, 2 nodes and 2 cores on each - will lead to a sporadic failure. This is a problem of GA library. Next release of Molcas will use MPI directly, and hopefully will be free from this limitation.


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if B is 1s22s22p1, what is Li?



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