[molpro-user] Running molpro2008.1 in parallel doesn't work

Thierry Leininger Thierry.Leininger at irsamc.ups-tlse.fr
Wed Mar 18 14:30:38 GMT 2009

Dear all,

I just installed the Molpro 2008.1 binary version 

Version 2008.1 for architecture Linux/em64t, standard code, mpp (Patchlevel 5)

on two different Linux clusters but I can't have it run on several nodes 
(either with the -N option or using pbs qsub command).

I can run it parallel on a single node even with several cpus.
When I launch it from the master, tasks are actually sent to the nodes, but 
then they just sit there and do not progress (cpu time remains 0:00).

Version 2006 was running without any problem.

Below is what I get after I submit the job using 

	molpro -N leininge:node10:1,leininge:node11:1 H2O.in

or qsub.

I really can't figure out what is going on.
I tried various things around the 
 workaround: parallel M2008 stalls on startup under SuSE   submitted by
Gershom (Jan)Martin to the mailing October 2008 but nothing helped.

Thank you in advance.


= /home/leininge/pdir//home/leininge/bin/molprop_2008_1_Linux_x86_64_i8.exe.p
 Creating: host=node10, user=leininge,
/home/leininge/bin/molprop_2008_1_Linux_x86_64_i8.exe, len=53
   -master, len=7
s10-theorie.lcar.ups-tlse.fr, len=28
     50165, len=5
         2, len=1
         2, len=1
         0, len=1
         0, len=1
 Creating: host=node11, user=leininge,
/home/leininge/bin/molprop_2008_1_Linux_x86_64_i8.exe, len=53
   -master, len=7
s10-theorie.lcar.ups-tlse.fr, len=28
     50166, len=5
         2, len=1
         2, len=1
         1, len=1
         1, len=1
ARMCI configured for 2 cluster nodes. Network protocol is 'TCP/IP Sockets'.

 Primary working directories    : /tmp/leininge
 Secondary working directories  : /tmp/leininge
 Wavefunction directory         : /home/leininge/wfu/
 Main file repository           : /tmp/leininge/

 cpu       : P4 2327.549 MHz
 FC        : /opt/intel/fce/10.1.008/bin/ifort
BLASLIB   : -L/opt/intel/mkl/9.1/lib/em64t -lmkl_em64t -lguide -lpthread -openmp
 id        : leininge

 MPP nodes         nproc
 node10.alineos.net    1
 node11.alineos.net    1
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   8.0 MW (determined by -G option)

 MPP tuning parameters: Latency=     0 Microseconds,   Broadcast speed=    0 
 default implementation of scratch files=ga

Prof. Thierry Leininger
Laboratoire de Chimie et Physique Quantiques
IRSAMC - Université Paul Sabatier
118, route de Narbonne
F-31062 Toulouse Cedex
Tél. +33 5 61 55 61 52
Fax  +33 5 61 55 60 65

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