[molpro-user] Molpro 2006.1 on cluster with infiniband
kipeters at wsu.edu
Mon Jan 8 02:41:21 GMT 2007
try something like:
/opt/chem/molpro/bin/molpro -n$NCPU -d$JOBDIR --mpirun-machinefile \
On Jan 7, 2007, at 6:01 PM, Jyh-Shyong Ho wrote:
> I got an Infiniband /OpenIB version of GA library and built
> on our Opteron cluster. However, I don't know how to set the
> WRAPPER-mpi varibale correctly in order to run parallel Molpro job
> under TORQUE environment. Perhaps someone can provide me some help?
> Normall, the command to run an MPI job over Infiniband interconnect
> on our
> cluster is
> /opt/mvapich/pathscale/bin/mpirun_rsh -ssh -hostfile $PBS_NODEFILE
> -np $nproc $executable
> Where $PBS_NODEFILE is a temporary file which include the names of
> nodes assigned
> by TORQUE for this job. $nproc is the number of processors required.
> I defined WRAPPER_mpi in file CONFIG as
> WRAPPER_mpi="/opt/mvapich/pathscale/bin/mpirun_rsh \-ssh"
> since both $PBS_NODEFILE and $nproc variables cannot be defined during
> the compilation.
> I am not able to run the compiled Molpro2006.1 with command in a
> TORQUE script file
> /opt/chem/molpro/bin/molpro -n$NCPU -d$JOBDIR $JOB.com
> I always got an error message:
> Cannot find MPIRUN machine file for machine ch_gen2 and
> architecture LINUX .
> (No device specified)
> Which means that the machine list in file $PBS_NODEFILE was not read.
> Any suggestion on how to solve this problem?
> Jyh-Shyong Ho, Ph.D.
> Research Scientist
> National Center for High Performance Computing
> Hsinchu, Taiwan, ROC
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