QA tests and verification for nwchem 6.5 and hess/vib modules


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9:28:50 AM PDT - Tue, Sep 23rd 2014
Updated CentOS 5.x summary. Thanks for the patch. Intel 2013SP1 now passes most tests and is about 8% faster than the gcc44 version based on the wall clock time of the many small QA tests in md and qm-fast set.


gcc 4.4
ifort 2013
ifort 2013 w/ hondo fix
ifort 2013 SP1
ifort 2013 SP1 w/ tce fix
Compiler version
gcc44 (GCC) 4.4.7 20120313 (Red Hat 4.4.7-1)
ifort (IFORT) 13.0.1 20121010
ifort (IFORT) 13.0.1 20121010
ifort (IFORT) 14.0.2 20140120
ifort (IFORT) 14.0.2 20140120
Passes most tests
Failure description
 N/A
 Wildly incorrect isotropic and anisotropy values (e.g. in prop_ch3f)
 N/A
 TCE jobs seg fault (e.g. tce_cr_eom_t_ch_rohf)
Segmentation fault  

=========================================
Excited-state calculation ( b2  symmetry)

=========================================
Dim. of EOMCC iter. space      500

2:Segmentation Violation error, status=: 11

(rank:2 hostname:fermi11 pid:10806):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0

1:Segmentation Violation error, status=: 11
N/A