Re: [AMBER] running sander.MPI :forrtl: severe (174): SIGSEGV, segmentation fault occurred

From: David A Case <david.case.rutgers.edu>
Date: Wed, 21 Apr 2021 10:28:16 -0400

On Wed, Apr 21, 2021, 周丽萍 wrote:

>I have set ntpr=1,but the out file has nothing. The attachments are mdout
>files, anneal6.out for sander.MPI and anneal5.out for sander.
>

OK: you need to continue debugging:

(I'm assuming that you have run the parallel tests for sander. If not, be
sure to do that, unless you know that other jobs using sander.MPI run fine.)

* Try just two processors, not 32.
* You are not using anything (that I see) that needs nmropt=2, so set that
   to 1
* Turn off the nmr stuff completely, to see if you can get a simple
   calculation to run. (Just set nstlim=10 or something small: you are
   trying to find the simplest system that fails.

....dac

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Received on Wed Apr 21 2021 - 07:30:03 PDT
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