NAMD recognizes only one MPI process

From: Randy Crawford (
Date: Thu Mar 31 2005 - 11:46:45 CST

I've successfully compiled NAMD 2.5 and Charm++ 5.4 for our Itanium2
Linux ethernet cluster using the Intel 8.0 compilers and MPICH-1.2.5.
But at runtime, NAMD always reports that it's running with only one MPI

Info: NAMD 2.5 for Linux-ia64-MPI
Info: Running on 1 processors.

I have spawned the MPI job using MPICH's mpirun as well as mpiexec, with
the same outcome. Oddly, when using mpirun, Charm++ reports that it's
running the *correct* number of processes, but NAMD reports the
existence of only one. (Charm++ does not report the number of processes
when I use mpiexec.) I've even tried generating a 'nodelist' file as
well, but it makes no difference.

I launch NAMD from PBS using:

    #PBS -l nodes=2:ppn=2,walltime=0:60:00
    mpiexec -comm mpich-p4 namd2 foo.config

Or I launch interactively using:

    mpirun -np 4 namd2 foo.config

Any idea of why this is happening or what else I might try?



Randy Crawford   rand AT rice DOT edu

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