On Wed, Sep 06, 2017, Garima Singh wrote:
>
> 100 ns of MD simulation run on HPC . There is limitation in wall
> time 48 hr. Md has terminate after wall time completion i restart the job
> 3rd time with command
>
> mpirun -np 32 sander.MPI -O -i Prod.in -o Prod3.out -p cd5_50n.prmtop -c
> Prod2.rst \-r Prod3.rst -x Prod3.mdcrd -inf Prod3.info
Run a short job in serial mode to get better error messages. Check that
Prod2.rst is a good file (e.g. load it into cpptraj, etc.). If your previous
job hit a time limit, its restart file might be corrupted.
....dac
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Received on Wed Sep 06 2017 - 06:00:04 PDT
