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<div>Dear Molpro Users,<br>
<br>
I'm having some trouble getting molpro to run in parralel properly and was hoping someone could help.<br>
<br>
The Problem:<br>
Specifically, when i run molpro with multiple cores it gives a lot of indications thats its running in parralel but my jobs get no real time speedup (in fact they often take longer when run in parralel).<br>
<br>
For example running (on a cluster) "molpro -n -v $cores input_file.in" for this input_file.in:<br>
<br>
"memory,700,m <br>
GDIRECT<br>
symmetry,nosym<br>
{basis set info removed to save space}<br>
{Geometry removed removed to save space}<br>
{rhf}"<br>
<br>
leads to Real times of 7575.33/6218.91/6029.07 seconds for 12/4/1 cores respectively (i.e more cores=slower).<br>
<br>
Relevant (i think) info:<br>
I'm using Molpro Version 2015.1 and submitting with this PBS script:<br>
<br>
"# batch processing commands<br>
#PBS -l walltime=04:00:00<br>
#PBS -lselect=1:ncpus=4:mpiprocs=4:mem=22000MB:tmpspace=400000MB<br>
#PBS -j oe<br>
#PBS -q pqmaterials<br>
#PBS -m n<br>
<br>
/home/rf614/MolPro/bin/molpro -n ${core} -d $TMPDIR -W $TMPDIR -v $PBS_O_WORKDIR/${in} > $TMPDIR/$cust_error_file"<br>
<br>
Note changing either ncpus or mpiprocs to 1 leads to the serial code being used.<br>
<br>
The verbose option in molpro leads to the following information being printed(for the 4 core job):<br>
# PARALLEL mode, HOST=cx1-130-5-20<br>
nodelist=4<br>
first =4<br>
second =<br>
third =<br>
HOSTFILE_FORMAT: $hostname<br>
<br>
cx1-130-5-20.cx1.hpc.ic.ac.uk<br>
cx1-130-5-20.cx1.hpc.ic.ac.uk<br>
cx1-130-5-20.cx1.hpc.ic.ac.uk<br>
cx1-130-5-20.cx1.hpc.ic.ac.uk<br>
<br>
LD_LIBRARY_PATH=''<br>
export AIXTHREAD_SCOPE='s'<br>
export MOLPRO_PREFIX='/export131/home/rf614/MolPro/install'<br>
export MP_NODES='0'<br>
export MP_PROCS='4'<br>
MP_TASKS_PER_NODE=''<br>
export MOLPRO_NOARG='1'<br>
export MOLPRO_OPTIONS=' -d /var/tmp/pbs.165647.cx1 -W /var/tmp/pbs.165647.cx1 -v /work/rf614/Post_Doc/molpro_tests/cpu_time_tests/SPE_Only/pentacene_GP_PBE_TDDFT_ccpvdz_molpro_4core.com -t 4'<br>
MOLPRO_OPTIONS_FILE=''<br>
MPI_MAX_CLUSTER_SIZE=''<br>
MV2_ENABLE_AFFINITY=''<br>
export RT_GRQ='ON'<br>
export TMPDIR='/var/tmp/pbs.165647.cx1'<br>
export XLSMPOPTS='parthds=4'<br>
/export131/home/rf614/MolPro/install/bin/mpiexec.hydra -machinefile /var/tmp/pbs.165647.cx1/procgrp.25439 -np 4 /export131/home/rf614/MolPro/install/bin/molpro.exe -d /var/tmp/pbs.165647.cx1 -W /var/tmp/pbs.165647.cx1 -v /work/rf614/Post_Doc/molpro_tests/cpu_time_tests/SPE_Only/pentacene_GP_PBE_TDDFT_ccpvdz_molpro_4core.com
-t 4<br>
token read from /export131/home/rf614/MolPro/install/lib//.token<br>
<br>
I'd appreciate any help/suggestions to solve this.<br>
Thanks in advance<br>
Richard<br>
<br>
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