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


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Forum Vet
2:16:51 PM PDT - Mon, Sep 22nd 2014
Quote:Statics Sep 22nd 10:21 am
I have some more data regarding the issues on CentOS 5.x. Hopefully this table will help:

CentOS 5.x with OpenMPI 1.6.4, Nwchem-6.5.revision26243-src.2014-09-10


gcc 4.4
ifort 2013
ifort 2013 w/ hondo fix
ifort 2013 SP1
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
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



Thanks for the detailed report

I was able to reproduce the segv with ifort 14.02