<div dir="ltr">Hello,<div>Of the 3 clusters to which I have access, 2 have dual socket, quad core procs and 1 has dual socket, octo core procs. On the 8-core nodes I have no problems splitting an open-shell CCSD(T) geometry optimization (attached) between multiple nodes (up to 9, and only asking for 66 cores, as that is the number of gradients). However, when I try to use more than one of the sb nodes the job fails right at the beginning with the below output. I asked the supercomputer techs, but they didn't know, nor did they know how to run it using mpirun and molpro.exe (I tried this, but didn't make it far past adding in -L path_to_molpro_lib because I got tons of forrtl: No such file or directory errors).</div>
<div><br></div><div>I would greatly appreciate any thoughts regarding how to fix my pbs file (at the bottom), either by calling the molpro wrapper or by using molpro.exe and mpirun.</div><div>Thanks,</div><div>Benj</div><div>
<br></div><div><br></div><div><br></div><div>--------------------.out file-----------------------</div><div><div>channel 10: open failed: administratively prohibited: open failed</div><div>tmp = /home/blankda/fitzpatr/pdir//soft/molpro/2012.1.0/bin/molpro.exe.p</div>
<div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=35853</div><div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=44465</div>
<div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=33990</div><div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=44234</div>
<div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=59324</div><div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=60822</div>
<div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=40737</div><div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=49072</div>
<div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=47593</div><div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=48778</div>
<div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=34877</div><div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=39966</div>
<div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=54140</div><div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=52418</div>
<div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=49038</div><div> Creating: host=node1122, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=59762</div>
<div> Creating: host=node1123, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=35146</div><div> Creating: host=node1123, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=36352</div>
<div> Creating: host=node1123, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=41440</div><div> Creating: host=node1123, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=52777</div>
<div> Creating: host=node1123, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=38916</div><div> Creating: host=node1123, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=37340</div>
<div> Creating: host=node1123, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=60017</div><div> Creating: host=node1123, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=38961</div>
<div> Creating: host=node1123, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=49443</div><div> Creating: host=node1123, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=37504</div>
<div> Creating: host=node1123, user=fitzpatr,</div><div> file=/soft/molpro/2012.1.0/bin/molpro.exe, port=50897</div><div> 48: interrupt(1)</div><div> 13: interrupt(1)</div><div> 4: interrupt(1)</div><div> 8: interrupt(1)</div>
<div> 10: interrupt(1)</div><div> 0: interrupt(1)</div><div> 6: interrupt(1)</div><div> 11: interrupt(1)</div><div> 1: interrupt(1)</div><div> 15: interrupt(1)</div><div> 14: interrupt(1)</div><div> 12: interrupt(1)</div>
</div><div><br></div><div><br></div><div>----------------------------.pbs file-----------------------------</div><div><div id=":2k4" class="" style="font-size:13px;margin-bottom:0px;margin-left:0px;padding-bottom:5px;font-family:arial,sans-serif">
<div id=":2k5" style="overflow:hidden"><div dir="ltr"><div><div>#!/bin/bash -l</div><div>#</div><div># Job: ./pr14_opt-tight-lmp2-vdz-a</div><div>#</div><div>#</div><div># To submit this script to the queue type:</div><div>
# qsub ./test.pbs</div><div>#</div><div>#PBS -m n</div><div>#PBS -l nodes=3:ppn=16</div><div>#PBS -l walltime=1:00:00</div><div>#PBS -l pmem=1800mb</div><div>#PBS -e ${PBS_JOBID}.e</div><div>#PBS -o ${PBS_JOBID}.o</div>
<div>#PBS -q sb128</div><div><br></div><div><br></div><div>NPROC=16</div><div>JOBNAME="c6h7-int4-t-ts-int2-opt-ccsdt-avdz-tight-b3"</div><div><br></div><div><br></div><div>SCRATCH="/lustre/${USER}/${PBS_JOBID}"</div>
<div>SCRATCH2=${SCRATCH}<br></div><div><br></div><div>export TMPDIR="${SCRATCH}"</div><div>export TMPDIR4="${SCRATCH2}"</div><div><br></div><div>mkdir -p ${SCRATCH2} </div><div>mkdir -p ${SCRATCH} </div>
<div>cd ${SCRATCH}</div><div>cp ${PBS_O_WORKDIR}/${JOBNAME}.inp ${SCRATCH}</div><div><br></div><div><br></div><div>module load intel ompi/intel molpro<br></div><div><br></div><div>molpro --nodefile $PBS_NODEFILE -n 48/${NPROC} --mppx -d ${SCRATCH} < ./${JOBNAME}.inp >& ./${JOBNAME}.out </div>
<div>cp ${SCRATCH}/${JOBNAME}.out ${PBS_O_WORKDIR}</div></div><div><br></div><div class=""></div></div></div></div><div class="" style="font-size:13px;font-family:arial,sans-serif"></div></div></div>