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HPC School 2012
A funded eight-day graduate course for South African students who wish to advance their expertise in high performance computing (HPC), parallel programming and related research topics which would potentially rely on HPC techniques. 1 to 8 July 2012
gaussian
Gaussian (Sun systems)
1. In input file, set NProcshared to number of cpus' per node
2. In input file, set NProcL to number of nodes
For example if you want to run on 2 nodes, with 8 threads per nodes. You'll put the following lines in your input file:
%nprocshared=8
%nprocl=2
3. Add the line below to the moab job script file export GAUSS_LFLAGS="-vv -nodelist '`cat $PBS_NODEFILE|sort|uniq`' -mp 2"
For example: #/bin/csh
##These lines are for moab
#MSUB -l nodes=2:ppn=8
#MSUB -l walltime=72:00:00
#MSUB -l partition=nehalem|harpertown
#MSUB -m be
#MSUB -o /lustre/SCRATCH3/users/username/B1opt2c.out
#MSUB -e /lustre/SCRATCH3/users/username/B1opt2c.err
#MSUB -d /lustre/SCRATCH3/users/username
#MSUB -mb
#MSUB -M email@example.com
####Torque commands
export GAUSS_LFLAGS="-vv -nodelist '`cat $PBS_NODEFILE|sort|uniq`' -mp 2"
####Running commands
Source /opt/gridware/gaussian/g09/g09setup
g09 < B1opt2c.com > B1opt2c.log