Lammps replica exchange with run

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1

Hi,
I am trying to submit replica exchange simulation on NERSC systems - cori and edison.
Usually I submit using “mpirun -np 80 amp_mpi -p 80x1 -in lammps.in”

I couldn’t find information on how to do the same using srun . Cori and Edison have a slurm job scheduler and you have to submit jobs using srun. I don’t know what is the srun alternative for “mpirun -p 80x1”

Thanks,
Murali

2

Hi,
I am trying to submit replica exchange simulation on NERSC systems - cori and edison.
Usually I submit using “mpirun -np 80 amp_mpi -p 80x1 -in lammps.in”

I couldn’t find information on how to do the same using srun . Cori and Edison have a slurm job scheduler and you have to submit jobs using srun. I don’t know what is the srun alternative for “mpirun -p 80x1”

please consult with the user support folks that operate those machines. they are the best place to ask such machine specific questions, and most likely to provide a competent answer.

axel.

3

Or the NERSC on-line docs. They will surely
have examples of srun launch commands.

Steve