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It appears that both mpi processes launched, but for some reason they launched independently of each other.  This means that neither process was aware of the other process, so both processes were doing the same things.  Both processes opened Test.inp and then tried to create this directory:

/home/Test/Gaussian/bestSavedStructures

One process succeded, and the other failed.  The one that failed printed "Couldn't create log files directory." in the .e file and immediately stopped.  The other kept going and made it to iteration 10, which was the predetermined stopping point.  There didn't seem to be any problems with the disk which is very good.  If you can figure out how to get the processes to see each other, you'll have a working program.

Upon launch, each process prints it's rank (or index) and the total number of processes.  This is what was printed during this run:
This is MPI process with rank 0.  Total MPI processes: 1
This is MPI process with rank 0.  Total MPI processes: 1

This is what it should have printed:
This is MPI process with rank 0.  Total MPI processes: 2
This is MPI process with rank 1.  Total MPI processes: 2

Please replace '-np 2' in pso.pbs with another option.  You might try '-hostfile nodes.txt' or '-cpus-per-rank 1'.  Or look at other options listed at http://www.open-mpi.org/doc/v1.4/man1/mpirun.1.php .  Hope that helps!
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2Â¥: Originally posted by ÁõÖ¾Áè at 2012-10-29 07:32:28
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3Â¥2012-10-30 03:53:15
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2Â¥2012-10-29 20:32:28
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3Â¥: Originally posted by virtualzx at 2012-10-30 03:53:15
Çë¸ø³öÄãµÄÃüÁîÐÐ...

#!/bin/bash
#PBS -N TestJob
#PBS -l nodes=2:ppn=8,walltime=0:30:00
#PBS -l mem=4GB
export LD_LIBRARY_PATH=/home/fan_group/openmpi/lib:$LD_LIBRARY_PATH
echo PBS_O_WORKDIR=$PBS_O_WORKDIR
echo PBS_ENVIRONMENT=$PBS_ENVIRONMENT
echo PBS_NODEFILE=$PBS_NODEFILE
echo cat $PBS_NODEFILE
cat $PBS_NODEFILE
echo $PBS_NODEFILE
echo HOSTNAME=`/bin/hostname`

# Create the nodes.txt file
# The next line writes one node per line and allows duplicate nodes
# Use this if you want one Gaussian job per processor.
# cp $PBS_NODEFILE /home/fan_group/lzhl/pso/Test/Gaussian/nodes.txt


# The next line writes one node per line and does NOT allow duplicate nodes.
# Use this if you want one Gaussian job per node with each job runing in parallel on multiple processors.
cat $PBS_NODEFILE | uniq > /home/fan_group/lzhl/pso/Test/Gaussian/nodes.txt

cd /home/fan_group/pso1.5.2
/opt/openmpi/bin/mpirun -np 2 ./pso -walltime 0:30:00 /home/fan_group/lzhl/pso/Test/Gaussian/Test.inp
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4Â¥2012-11-05 10:30:44
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