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
terminal.
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?
Sincerely,
Nick
Nikolay Kuzmich
Department of Drug Safety,
Research Institute of Influenza,
WHO National Influenza Centre of Russia,
15/17 Professor Popov St.,
Saint-Petersburg
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 21 2018 - 05:30:04 PDT
