On Mon, May 13, 2019, Ravi Abrol wrote:
>
>I recently installed amber18 with ambertools19 and was testing its
>installation.
>
>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
./Run.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
./Run.sff
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
