[CPMD-list] Running CPMD on multi-core Opeton cluster

[Yiming Zhang]

Dear CPMD community,

I am currently running CPMD on a Opteron AMD64 cluster, every node has 4 CPU
(2 dual core Opterons).
I am able to parallel CPMD using MPI MPD, an example script is pasted below.
When I ask for 32 for $NSLOTS. it actually runs on 32 nodes with only 1 of 4
cpus per node running. I am wondering if there is a way to fully utilize the
cluster, running on all cpus on 32 nodes, then totally I can have 128 cpus.

If I simply ask for larger $NSLOTS, the MPD quit with error message like
"more processors asked than available", I can't remember exactly.

Any suggestions are welcome,
Yiming Zhang


mpdboot -n $NSLOTS -f $MACHINEFILE
mpdtrace -l
mpiexec -n $NSLOTS /borg/yiming/borg_cpmd.x $base/inp > $base/out
mpdallexit
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