Re: [AMBER] pmemd.MPI won't work in Amber 18

From: David A Case <>
Date: Thu, 24 May 2018 07:38:09 -0400

On Wed, May 23, 2018, Hai Long wrote:
> We recently upgraded from Amber14 to Amber18. The compiler, MPI, and MKL
> that I used for Amber 18 are all intel 2017.0.5. The sander, sander.MPI,
> and serial pmemd are all working properly. However, pmemd.MPI produces
> errors. The following output is from a simulation of a 5X5X5nm equilibrated
> water box, showing something wrong with EELEC and VIRIAL:

Thanks for the report. We would need to see the actual inputs, plus the
command-line options you chose, in order to try to track down the
problem. It looks like there is something wrong with your input

(I'm assuming that you have run the pmemd test suite in parallel, and
that things look OK there. If you haven't done this, please do so,
since that can remove the possibility of a bad input file.)


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Received on Thu May 24 2018 - 05:00:05 PDT
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