[AMBER] Running GIST calculation in parallel

From: M RCC <mkr3j2c1.gmail.com>
Date: Thu, 20 Sep 2018 15:27:44 +0530

Dear Amber Users,

I am trying to run GIST calculation in parallel with 64 core AMD system
using Ambertools18.
when am using "mpirun -np 64 cpptraj.MPI -i gist.in" , i got error with
core dump.

then i am using "cpptraj.MPI -i gist.in" (even assigning
OMP_NUM_THREADS=64) program is running in only one core.

How i can utilise all 64 core for GIST calculation?
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Received on Thu Sep 20 2018 - 03:00:01 PDT