Re: [AMBER] effect of MPI problem on MD calculations

From: David A Case <>
Date: Fri, 20 Oct 2017 08:21:48 -0400

On Fri, Oct 20, 2017, sangita kachhap wrote:

> I have a query, If there is a MPI problem in computing system that its not
> taking up the new MD simulation job but previuolsy submitted jobs are still
> running. Is it possible that it will affect the MD calculations of these
> running jobs?

Please try to explain the question in more detail. If you are restarting a
simulation from previous results, then (clearly) the earlier simulation needs
to have been completed. Or, if two jobs use the same file names (in the same
directories), then they can interfere with each other.

But I fear that I don't really understand your question.


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Received on Fri Oct 20 2017 - 05:30:04 PDT
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