[molpro-user] Shared memory question in CCSD(T) calculations
janisalo16 at gmail.com
Thu Jun 20 11:49:59 BST 2013
Dear Molpro Users,
I have specific question about how memory (or shared memory) is used in the
I want to run an CCSD(T)/aug-cc-pVDZ calculation of uracil dimer on my
small-cluster with 16 cores (with 64 GB of memory)
It seems that such system needs more than 8GB of memory for 1-core
calculation, but it very slow, so when I'm trying to do a parallel
calculation on 2 or 2^N cores
the memory demand is not reduced by that factor. I've changed "memory,
1000, m" option back and forth, but it was not helpful either.
(I've used compiled mpp-binary Molpro 2012.1 from the website)
*So Is Molpro distribute used memory over processes or copied the same
How I can control this behavior?
I've tried to use -G option (even that in manual written that "is no longer
activated") but it was not helpful. I have not found the answer on this
question in manual and other sources.
Can one explain this issue?
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