On Sun, Dec 21, 2025, Tan Rua via AMBER wrote:
>I am writing to seek assistance with an issue I have encountered while
>running simulations with sander. The problem occurs specifically when I try
>to run the job in parallel using mpirun.
>
>mpirun -np 72 sander -O -i in/min_fix_qm_adp.in -o out/min_fix_qm_adp.out
>-p param/adk_2adp_mg_4wat.prmtop -c rst/md1ns_adp.rst -r
>rst/min_fix_qm_adp.rst -ref rst/md1ns_adp.rst
sander will only scale well to 8 or 16 processors, and probably has problems
with something like 72 threads. See if running with mpirun -np 8 avoids the
problem.
...good luck...dac
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Received on Sun Dec 21 2025 - 07:00:02 PST
