| 12:29:10 PM PDT - Thu, Jun 21st 2018 |
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Thank you, Edoapra.
I managed to get more core (20 nodes, 400 cores) so I was able to run without MA allocation issue with the following memory line:
Quote:username memory stack 1000 mb heap 200 mb global 4400 mb
Everything else in the input file is identified as in your previous comment. It took about 5 mins for the calculation to go to
Quote:username tce_ao2e: fast2e=1
half-transformed integrals in memory
2-e (intermediate) file size = 105684005025
2-e (intermediate) file name = ./vim.v2i
Cpu & wall time / sec 144.8 184.8
tce_mo2e: fast2e=1
2-e integrals stored in memory
but the calculation has been hanging there for over eight hours -- nothing got written into the folder or output file at all. I also noticed there were some vim.aoints.x files that seem to have not been cleaned up properly. Is the behavior normal for this size of a calculation or this QZ calculation is pushing the limit of NWChem?
Thanks again.
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