[AMBER] How to run the test in HPC cluster and GPU

From: Saikat Pal <saikatpaliitg.yahoo.com>
Date: Thu, 4 Oct 2018 11:15:53 +0000 (UTC)

Dear all,
Recently we have bought amber18 package. I want to know how to run the test. In our HPC slurm is using.
>From page no 25 of manual 18:# Note the value below may depend on your MPI implementation
export DO_PARALLEL="mpirun -np 2"
make test
# Note, some tests, like the replica exchange tests, require more
# than 2 threads, so we suggest that you test with either 4 or 8
# threads as well
export DO_PARALLEL="mpirun -np 8"
make test

I want to perform make test.

Thanks and Regards,
Saikat Pal

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Received on Thu Oct 04 2018 - 04:30:02 PDT
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