[ESPResSo-users] Compilation ESPResSo cluster

[Salvador H-V]

Dear All,

I am trying to compile ESPResSo in a small cluster. But I run into some troubles.  

 

The cluster runs rocks cluster 6.0. It is composed of one master and five slaves nodes. Each slave node has two cores.

I have two different but related problems.

i) I tried to compile ESPResSo as a root in the folder: /opt/.

This folder has already many applications:

 bio         condor   eclipse   fftw-3.3.3  gridengine  iozone  maven   mpi-tests  pdsh  pxeflash  rocks   stream  SUNWhpc  tomcat-5.0.30  tomcat-6.0.14

chkrootkit  confuse  ESPResSo  ganglia     intel       iperf   mpich2  openmpi    perl  python    sqlite  sun-ct  tomcat   tomcat-5.5.17  tripwire

 But when I try run ESPResSo as a normal user,  I got the following message

====

mpirun was unable to launch the specified application as it could not access

or execute an executable:

Executable: ./Espresso" 

====

To launch my jobs via qsub, I created either a symbolic link to the ESPResSo executable or specifying the full path and used a "file.sh",  that looks like:

#!/bin/bash

#$ -cwd

#$ -j y

#$ -S /bin/bash

/opt/openmpi/bin/mpirun -n 2 ./Espresso < Mixt_Colloids.tcl

ii) My second problem is related with the number of processors that ESPResSo recognizes during compilation.

Because of the problem stated above, I decided to compile ESPResSo as a normal user in my home. 

I successfully compile it, and I able to run serial and parallel jobs that uses a number of processors EQUAL to the number of cores in each node.

If I try to run a single job with say 8 processors, thus  ESPResSo runs in parallel in one single node! 

It does not use the 8 available cores.

Checking the config.log file, I found the following lines:

========

configure:7874: checking the number of available CPUs

configure:7895: result: 2

=====

So, I was wondering if anybody has experience with rocks clusters, where is the right place to compile ESPResSo as a root to allow normal users to launch jobs? and How I can compile ESPResSo in order to run in all available nodes (and cores)?

I would appreciate any help or suggestion.

As always... Thanks a lot for your time and help!

Salvador