From: jing liang (jingliang2015_at_gmail.com)
Date: Sun Jan 09 2022 - 13:34:38 CST
Hi,
I am running a metadynamics simulation with NAMD 2.14 MPI version.
SLURM is being used for job scheduling, the way to run it by using 2
replica on a 14 cores node is as follows:
mpirun -np 28 namd2 +replicas 2 namd_metadynamics.inp
In fact, I have tried upto 8 replicas and the resulting pmf looks very
similar
to what I obtain with other methods such as ABF. The problem is that by
using
the replicas option, the simulation hangs right at the end. I have looked
at the
output files and it seems that right at the end NAMD wants to access some
files
(for example, *.xsc, *hills*, ...) that already exist and NAMD throws an
error.
My guess is that this could be either a misunderstanding from my side in
running NAMD with replicas or a bug in the MPI version.
Have you observed that issue previously? Any comment is welcome. Thanks
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