[molpro-user] Memory in Parallel

Alan Chien alandc at umich.edu
Wed Oct 1 16:02:54 BST 2014

I had similar questions earlier in the year and found this helpful ->

It seems, according to the above link, that your job will run with 3
processes, each consuming 500Mw. Unless I am misunderstanding your question.

About your second question, I have no concrete answers. I know that certain
portions (as in programs, SCF, MULTI, MRCI, etc) of Molpro are parallelized
and some are not. Further, if my recollection is correct, some portions are
only parallelized for either OpenMP or MPI. I forget which is the one that
most of the parallel code is written for. You will have to speak to a
higher authority to determine the details.

On Tue, Sep 30, 2014 at 11:55 PM, Eric Jon Sundstrom <esundstr at gmail.com>

> I have compiled the most recent version Molpro using MPI but am uncertain
> of a couple of things about running with multiple processors.
> 1)  How do the -n flag and the memory card interact?
> If for example my input has
> memory,500,M
> and I run said job with '-n 3'  will the processes consume 1500Mw of
> memory or does it efficiently use the shared memory.
> 2)  Are there any timings for OpenMP vs MPI in Molpro?
> Thanks you,
> -------------------------------------------------------------------
> Dr. Eric Jon Sundstrom
> Postdoctoral Researcher
> Thomas F. Miller III Group
> Division of Chemistry and Chemical Engineering
> California Institute of Technology
> ph: 765.491.5765
> email: esundstr at gmail.com
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
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