| 1:40:29 PM PST - Fri, Jan 6th 2012 |
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Thanks. The 6.0 patched version with aug-cc-pvqz passes the GUESS.
The patched development version http://nwchemgit.github.io/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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