[lammps-users] Running more replicas than processors

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1

Hello,
I am trying to run a 64 replica NEB on 8 processors, but am getting the following error

ERROR: Processor partitions do not match number of allocated processors (…/lammps.cpp:422)

srun: error: c0711a-s30: tasks 0-31: Exited with exit code 1

I saw in the manual that it can be run on a desktop with fewer processors. than replicas Is it different for running this on a supercomputer?

Thank you

2

You can run on fewer physical processors, but you will still need 64 MPI ranks to satisfy the condition that LAMMPS requires a single MPI rank per replica. Thus you have to tell mpirun that you want to oversubscribe the local machine and ask it to create 64 processes.

3

Ok, thank you very much