NAN occurred in NWchem example simulation

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Hi everyone,

In NWChem examples, there is a MD job named crown.nw to perform thermodynamics integration. I run crown.nw job wtith my computer, but I got NAN in crown_ti.out file for Derivative Error term. What are reasons for this situation?

Thank you in advance.

Jingbo

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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 3rd 2:26 pm
Hi everyone,

In NWChem examples, there is a MD job named crown.nw to perform thermodynamics integration. I run crown.nw job wtith my computer, but I got NAN in crown_ti.out file for Derivative Error term. What are reasons for this situation?

Thank you in advance.

Jingbo

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Thanks
Thank you very much, bert.


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