[AMBER] Sudden termination of the heating simulation with sander.MPI

From: Nikolay N. Kuzmich <nnkuzmich.gmail.com>
Date: Wed, 21 Mar 2018 15:24:44 +0300

Dear AMBER users and developers,

when I perform heating of my system on CPUs with sander.MPI,
the simulation stops unexpectedly - it happened three times after various
numbers of steps.
The were no error messages in the output file, just
Exit 65 mpirun -np 8 $AMBERHOME/bin/sander.MPI -O -i ... etc. in
The Langevin thermostat with moderate speed of heating was used
(gamma_ln=0.01 or 0.005), from 10 to 300K.
I would be glad to find out any opinion why could it happen.
Probably I shouldn't use all of the cores/threads available?


Nikolay Kuzmich
Department of Drug Safety,
Research Institute of Influenza,
WHO National Influenza Centre of Russia,
15/17 Professor Popov St.,
AMBER mailing list
Received on Wed Mar 21 2018 - 05:30:04 PDT
Custom Search