| 11:55:11 AM PDT - Mon, Sep 22nd 2014 |
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CentOS 6.x summary
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I also have some more information regarding NWChem on CentOS 6.x (stampede). It currently looks like the problem is related to the parallelization.
I was able to reproduce the problems using the hess_h2o QA test using the default compiled 6.3 version on the system. The error/symptom is identical to that observed with 6.5.
I tried a number of different MPI and Intel compiler versions all with the same problem; however, it looks like the problems is related to the parallelization and number and distribution of cores.
I'm still working through the scenarios. The original tests were run on 3 nodes, 16 ppn. They failed with the odd frequency values. But it looks like parallelizing the test using 24 cores (either 3:ppn=8 or 4:ppn=6) fails, but 2:ppn=12 works. However, 4:ppn=16 works so it doesn't look to be an upper bound issue.
So, it looks like there is a working version of 6.5 on the system; however, the accuracy of the frequency values depends upon the parallelization.
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