| 5:30:03 AM PST - Wed, Mar 7th 2018 |
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I was running NMR calcuation for a large system on the Owens cluster with NWChem 6.6 and 6.8. (~100 atoms) However, the job failed with the following message (which appered after "Creening Tolerance Information"):
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Last System Error Message from Task 5:: Bad address
Last System Error Message from Task 36:: Cannot allocate memory
...
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According to previous discussion, I set ARMCI_DEFAULT_SHMMAX 4096 but the error still showed up.
However, the same calculation works fine with 6.1 but t failed at the convergence of CPHF. I was wondering if there a way to solve this problem.
p.s. I also sucessfully run the same calcuation for a smaller system with NWChem 6.6 and 6.8. (~20 atoms)
Thank you in advance for your help.
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