[molpro-user] Memory Problems
mdsimulationgroup at gmail.com
Tue May 17 00:47:55 CEST 2016
Hello Molpro Users,
I'm trying to run an UCCSD(T) on a C4H8O radical-cation compound with
aug-cc-pVTZ. This has 414 basis functions.
Each compute node has 32 cores and 126GB usable memory. I have 16 nodes
for a total of 512 cpus.
I believe I am having memory problems because the calculation terminates
saying something along the lines of "add X words for a total of Y words".
(I don't have the full error right now, at home, but I will tomorrow).
While using all 512 cpus, I've tried setting the memory from 250Mwords to
2000Mwords but I can't seem to get the calculation to run.
Are there any suggestions in how to handle the memory?
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