[molpro-user] Problem with molpro 2010.1.26 mpp and torque 3.0.5

Fabricio Cannini fcannini at gmail.com
Wed Jul 17 22:00:12 BST 2013


Hello there !

I have a cluster running centos 5.8 x86-64 , with the precompiled 
version above installed . Torque is working fine with every other 
software installed on the machine, except molpro . Password-less SSH is 
working fine, and RSH too .

I can run molro directly in a shell both on the head-node and on a node, 
logging by SSH or RSH . The problem happens only when running molpro 
through torque, both as a batch job, or as an interactive job .

I know that this problem has been reported before, but all the 
suggestions i have found so far haven't been helpful for my case .

This is the error messages when i submit an interactive job :

=======================

$ molpro -n 4 -d /scratch/user/8985.host.name -L 
/export/apps/softwares/intel/11.0/molpro/2010.1.26/lib < agua-orb-save.inp
tmp = 
/home/user/pdir//export/apps/softwares/intel/2011/molpro/2010.1.26/bin/molpro.exe.p
  Creating: host=compute-2-5, user=user,
 
file=/export/apps/softwares/intel/2011/molpro/2010.1.26/bin/molpro.exe, 
port=48589
  Creating: host=compute-2-5, user=user,
 
file=/export/apps/softwares/intel/2011/molpro/2010.1.26/bin/molpro.exe, 
port=38656
  Creating: host=compute-2-5, user=user,
 
file=/export/apps/softwares/intel/2011/molpro/2010.1.26/bin/molpro.exe, 
port=33625
  Creating: host=compute-2-5, user=user,
 
file=/export/apps/softwares/intel/2011/molpro/2010.1.26/bin/molpro.exe, 
port=39916
forrtl: severe (64): input conversion error, unit -5, file Internal 
Formatted Read
Image    PC      Routine       Line        Source
molpro.exe    00000000035BE63A  Unknown     Unknown  Unknown
molpro.exe    00000000035BD1B5  Unknown     Unknown  Unknown
molpro.exe    00000000034E7DF6  Unknown     Unknown  Unknown
molpro.exe    000000000347E155  Unknown     Unknown  Unknown
molpro.exe    000000000347D911  Unknown     Unknown  Unknown
molpro.exe    00000000034A0DFB  Unknown     Unknown  Unknown
molpro.exe    000000000349F4C0  Unknown     Unknown  Unknown
molpro.exe    00000000004A9BA9  Unknown     Unknown  Unknown
molpro.exe    00000000004A7186  Unknown     Unknown  Unknown
molpro.exe    00000000004A54ED  Unknown     Unknown  Unknown
molpro.exe    000000000049646F  Unknown     Unknown  Unknown
molpro.exe    0000000000400655  Unknown     Unknown  Unknown
molpro.exe    00000000004005FC  Unknown     Unknown  Unknown
molpro.exe    00000000035DAF1B  Unknown     Unknown  Unknown
molpro.exe    00000000004004C9  Unknown     Unknown  Unknown
   4: interrupt(1)
   2: ARMCI aborting 2 (0x2).
   3: ARMCI aborting 2 (0x2).
   2: ARMCI aborting 2 (0x2).
   1: ARMCI aborting 2 (0x2).
   1: ARMCI aborting 2 (0x2).
   3: ARMCI aborting 2 (0x2).
WaitAll: No children or error in wait?

=====================

Any suggestions to what am I doing wrong ?


TIA
Fabricio



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