AW: mpi with NAMD

From: Norman Geist (
Date: Fri Mar 29 2019 - 09:29:10 CDT

Hey there,


I’m only using MPI builts of NAMD. If you have a queuing system like SLURM with e.g. OpenMPI (and SLURM support), simply “mpirun namd2 in.conf” is enough.

Otherwise, you need of course to tell NAMD aka OpenMPI the ressources it may use.


I do it like that for any NAMD version with and without GPU since version 2.10 up to todays 2.13




Von: [] Im Auftrag von John Hamre
Gesendet: Freitag, 29. März 2019 15:19
An: NAMD List <>
Betreff: namd-l: mpi with NAMD


Does anyone use the mpirun command for use with their NAMD sims?


If so, can you tell me what your command run line is (mpirun -n 3 ./namd2 XXX) and what versions of mpi and namd you run? Thank you.

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:20:40 CST