Re: [AMBER] Installation of amber18 (MPI version) with CPU and intel mpi

From: David A Case via AMBER <amber.ambermd.org>
Date: Thu, 17 Nov 2022 08:38:16 -0500

On Wed, Nov 16, 2022, Dulal Mondal via AMBER wrote:

>Any suggestions, anyone?

Did you try what was suggested earlier? Also, the tests were designed for 2
and 4 processors: parallel runs are not bitwise reproducible, so small diffs
may be expected at 8 threads.

But the errors mostly seem to be about missing input files -- take one or
two of them, and try to run the tests by hand. (Requires some understanding
of how make works.) Or, try a re-installation, in case something you have
already done might have corrupted your distribution.

....dac


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Received on Thu Nov 17 2022 - 06:00:02 PST
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