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Michael: There are several
answers to your question. You do not say what types of calculations you
are interested in, and what computers you have access to. So I would
suggest some simple tests. Let’s say that you
have 8 nodes with 5 Gb per node. So you request 8 nodes and 40 Gb of
memory. So then double this by requesting 16 nodes and 80 Gb of
memory. You can see in the literature that Gaussian doesn’t scale
very well, but you have to test this with calculations
you are interested in. So try this, and then write CCL again with
specific details about what basis sets you use, and what hardware you have
available. Regards, Dave
Close. From: owner-chemistry+closed==etsu.edu[a]ccl.net
[mailto:owner-chemistry+closed==etsu.edu[a]ccl.net]
On Behalf Of Michael Morgan michaelmorgan937(0)gmail.com Dear all, If I want to test cpu or memory performance on a quantum
calculation program (such as gaussian), usually what types of calculation are
most suitable for respectively?
For example, for parallel cpu performance, what types of
calculation are mainly related to number of cpu cores but barely dependent on
memory? On the other side, what types of calculation depend mainly on memory
amount but not cpu? Thank you very much. Michael The [EXTERNAL] tag in the subject line identifies
emails that do NOT originate from an ETSU person or service. Please exercise
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can be verified by emailing the ITS Help Desk.
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