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

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I've been compiling nwchem 6.5 (Nwchem-6.5.revision26243-src.2014-09-10) on a number of different platforms:

- CentOS 5.x with OpenMPI 1.6.4 and IB and gcc 4.4
- CentOS 5.x with OpenMPI 1.6.4 and IB and Intel compilers 2013 and 2013_SP1
- CentOS 6.x with MVAPICH2 1.9 and IB (Stampede at TACC) and gcc default
- CentOS 6.x with MVAPICH2 1.9 and IB (Stampede at TACC) and Intel compilers 2013

and I've noticed some failures with the following patterns:

On CentOS5.x platform, compiling with the Intel 2013 compilers results in errors in the properties module. Here is a diff from the QA tests:

http://pastebin.com/ivr85r5f

Most other tests completed successfully. The errors look to be limited to the property module tests. GCC44 and Intel 2013_SP1 works fine on this platform.

On the CentOS6.x patform, running the QA tests on a single node, 16 processors seems to work for all QA tests for both compilers. Running the QA tests on 3-nodes, 16 processors each, results in the following frequency variations for both compilers:

http://pastebin.com/XFegynU3

It looks like there could be some bugs in the compiling/linking step for the hessian/vibration portions of the code.

Is there a way to selectively control the compiling flags for specific modules? What additional information is needed to address these issues?

Thanks.
Edited On 11:03:10 AM PDT - Fri, Sep 19th 2014 by Statics


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