Segmentation Violation error for Cr2 PBE aug-cc-pvqz

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8:40:29 PM - Fri, Jan 6th 2012
Thanks. The 6.0 patched version with aug-cc-pvqz passes the GUESS. The patched development version http://www.nwchem-sw.org/images/Nwchem-src-2011-Oct-25.tar.gz however, does not ever reach the GUESS (last print "Schwarz screening/accCoul: 1.00D-08") and fails with: 2:2:ga_matmul:ga_matmul_irreg:xerbla:double: lapack error:: 911 (rank:2 hostname:XXX pid:18049):ARMCI DASSERT fail. ../../ga-5-0/armci/src/armci.c:ARMCI_Error():279 cond:0 \\ On entry to DGEMM parameter number 8 had an illegal value xerbla:double: lapack error 911 Problem looks similar to http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2009/09/0010.Re:_NWCHEM_NWChem_OpenMPI:... I compiled both patched versions with rpmbuild on my personal CentOS 5 x86_64 (haven't used build.opensuse.org), which links to CentOS 5 blas/lapack, so as build is partly manual this could be due to a mistake. Interestingly my non-patched Nwchem-src-2011-Oct-25 fails at GUESS, similarly to the non-patched 6.0: 0:Segmentation Violation error, status=: 11 (rank:0 hostname:XXX pid:18468):ARMCI DASSERT fail. ../../ga-5-0/armci/src/signaltrap.c:SigSegvHandler():312 cond:0 Could it be these are some 32/64 bit issues? Does your installation (i assume you used a development source) works after patching on x86_64?

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