[EMAIL PROTECTED] wrote:
I am running a system of 185K atoms. The structure is energy minimized and the
dynamics run appears to be going smoothly until it just hangs. The job still
exists on the first node, but none of the 4 nodes are doing any work and I don't
get any error messages.
GROMPP:
${ED}/grompp -np 4 -f grompp_md.mdp -n ${MOL}.ndx -c ${MOL}_m.gro -p ${MOL}.top
-o ${MOL}_mm.tpr > output.mm_grompp
MDRUN_MPI:
${ED}/mdrun_mpi -np 4 -nice 4 -s ${MOL}_mm.tpr -o ${MOL}_mm.trr -c ${MOL}_mm.gro
-g output.mm_mdrun -v -deffnm run1g 2> output.mm_mdrun_e
LAM SCRIPT:
#!/bin/sh
PATH=.:/work/lam/bin:$PATH
LAMRSH="ssh -x"
export LAMRSH PATH
cd ${MYDIR}
lamboot -v lamhosts
mpirun N ${MYDIR}/run.sh
lamhalt
mpirun may not play nicely with a single-processor script that
subsequently runs an MPI child process. Check that isn't your problem,
and also that mpirun isn't a local wrapper around the normal one, as
might happen at a supercomputer facility.
Mark
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