Try running without mpi and you'll have a better chance of getting the
error message written to mdout.
On Wed, Mar 21, 2018, 7:25 AM Nikolay N. Kuzmich <nnkuzmich.gmail.com>
wrote:
> 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
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>
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Received on Wed Mar 21 2018 - 06:00:06 PDT
