Error in NWChem Analysis Module


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Forum Vet
2:19:04 PM PDT - Wed, Sep 5th 2012
The data in the examples/md directory is not up to date and might not work properly. The QA directory QA/tests has various MD cases that are used to test the code. I would recommend you try those:

 QA/tests/crown

 QA/tests/ethanol

 QA/tests/had

 QA/tests/k6h2o

 QA/tests/na_k

 QA/tests/trypsin

Thanks,

Bert



Quote:Wjb0920 Sep 4th 3:08 am
Hi everyone,

NWChem provide examples in order to facilitate our learning. However, I encountered some problems in performing these examples, especially on the crown, example for multi-configuration thermodynamics integration, and on dna, example for analysis module. This makes me depressed.

When running crown.nw, NAN is printed in crown_ti.out file, 0.0000 is printed in crown_ti.gib file; when running dna.nw, the error message is

0:Segmentation Violation error, status=: 11
(rank:0 hostname:node20 pid:28328):ARMCI DASSERT fail. signaltrap.c:SigSegvHandler():301 cond:0
 0: ARMCI aborting 0 (0).

 0: ARMCI aborting 0 (0).

What is the reason? I use precompiled binary NWChem 6.0, single processor. I wish someone can give me some suggestions, thank you very much.