[molpro-user] molpro2006.01 on infiniband and openmpi

[Andrew Emerson]

Dear All

I am trying to use molpro 2006.01 on a AMD64 opteron cluster with 
infiniband (OFED 1.2.5.5) 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 ?

Thanks
Andy Emerson