[molpro-user] molpro2006.01 on infiniband and openmpi
a.emerson at cineca.it
Mon May 12 11:19:20 BST 2008
I am trying to use molpro 2006.01 on a AMD64 opteron cluster with
infiniband (OFED 188.8.131.52) and openmpi and ACML for the BLAS. I have
built it with GA version 4.1B, since it wasnt clear to me that earlier
versions of GA supported this combination. It compiles fine but I run
into problems when trying to execute simple jobs. For example, with the
SCF of water given in the user manual I get
NUCLEAR REPULSION ENERGY 8.99162654
0:Segmentation Violation error, status=: 11
0: ARMCI aborting 11 (0xb).
Any ideas ?
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