[molpro-user] torque/maui + molpro dies after a few seconds

[Benj FitzPatrick]

Hello,
I'm new to clustering, and I was hoping somebody would be able
to help me get molpro working with torque 2.1.6 and maui
3.2.6-p16.  I looked in the molpro list archive, but this is
the only one I found (and I didn't have much luck with it).  

http://www.molpro.net/molpro-user/archive/all/msg01639.html

I have a parallel molpro 2002.10 that will run for about 5
seconds and then it gets the below error in CCSD or mp2.  When
I switch to molpro 2006.1 it will not even start the job, and
I get error #2.  They are compiled with tcgmsg and ga4.0
(though 2002.10 may have ga3.4b).  I also tried a serial
version of molpro and it dies in the same place as the
parallel 2002.10 version.  I have included my submission
script for torque below.  
Thanks in advance,
Benj FitzPatrick
University of Chicago

---error 1----
tmp =
/home/benjfitz/pdir//ab/molprop-2002_10-goto/aux/molprop_2002_10_i8_tcgmsg.exe.p
 Creating: host=zifnab.uchicago.edu, user=benjfitz,
          
file=/ab/molprop-2002_10-goto/aux/molprop_2002_10_i8_tcgmsg.exe,
port=51298
  1: interrupt(1)

 Memory could be reduced to   0.6 Mword without degradation in
triples

Received signal 2 Interrupt

 ERROR EXIT
 CURRENT STACK:      MAIN

---error 2---
tmp =
/home/benjfitz/pdir//ab/molprop-2006.1_27/aux/molprop_2006_1_i8_amd64_tcgmsg.exe.p
 Creating: host=zifnab.uchicago.edu, user=benjfitz,
          
file=/ab/molprop-2006.1_27/aux/molprop_2006_1_i8_amd64_tcgmsg.exe,
port=60566
  1: interrupt(1)
tmp =
/home/benjfitz/pdir//ab/molprop-2006.1_27/aux/molprop_2006_1_i8_amd64_tcgmsg.exe.p
 Creating: host=zifnab.uchicago.edu, user=benjfitz,
          
file=/ab/molprop-2006.1_27/aux/molprop_2006_1_i8_amd64_tcgmsg.exe,
port=60566
  1: interrupt(1)

---torque script---
#!/bin/sh
#PBS -N test
#PBS -q batch
#PBS -l nodes=1:ppn=1
#PBS -m abe
#PBS -M benjfitz at uchicago.edu
#PBS -d /cluster/benjfitz/pbs
#PBS -o /cluster/benjfitz/pbs/pbstest.out
#PBS -e /cluster/benjfitz/pbs/pbstest.err

export PBS_O_WORKDIR=/ab/benjfitz/pbs
cd $PBS_O_WORKDIR
export
LD_LIBRARY_PATH="/opt/compiler_libs/pathscale/lib/2.5:/opt/compiler_libs/pathscale/lib/2.5/32"
export TMPDIR=/scratch/benjfitz
export TMPDIR4=/initio/scratch/benjfitz

np=1
touch /ab/nodes
echo "" >/ab/nodes
for ((x=1;x<=np;x++))
        do
        echo "$HOSTNAME" >>/ab/nodes
        done
export PBS_NODEFILE="/ab/nodes"

/ab/molprop-2006.1_27/molpro --mpirun-machinefile
$PBS_NODEFILE <./molprotest.inp &>./molprotest_112106.out &