Re: [AMBER] amber18 parallel cpu make test hanging at first test

From: David A Case <>
Date: Tue, 14 May 2019 09:02:37 -0400

On Mon, May 13, 2019, Ravi Abrol wrote:
>I recently installed amber18 with ambertools19 and was testing its
>Serial make test worked with no errors.
>Parallel make test with DO_PARALLEL="mpirun -np 4" hangs at the first test
>with the message:
>make[3]: Entering directory '/usr/local/amber18/AmberTools/test/nab'
>Running test to do simple minimization
>(this tests the molecular mechanics interface)
>How do I diagnose this?

A couple of ideas:

1. see if the problem is general:

   export TESTsander=$AMBERHOME/bin/sander.MPI
   export DO_PARALLEL='mpirun -np 4'
   cd $AMBERHOME/test/dhfr

That will help see if the problem is specific to mpinab, or whether it
is more generally related to MPI.

2. If the above works,

   cd $AMBERHOME/AmberTools/test/nab

Examine any output files (like ltest.out) or any error messages you
might find.

...good luck...dac

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Received on Tue May 14 2019 - 06:30:03 PDT
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