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GAMESS-US quantum chemistry package.
Usage: /home/gpw501/software/gamess/rungms JOB VERNO NCPUS >& JOB.log &
JOB is the name of JOB.inp file to be executed
VERNO is the current version of gamess (01 at the time of writing)
NCPUS number of cpus
see: http://www.msg.ameslab.gov/GAMESS/
for more details
CPMD (QMMM version) plane-wave/PP quantum CP and BO dynamics.
Usage: mpirun -n NCPUS cpmd.x JOB PATH-TO-PPs >& JOB.out &
mpirun should be set to /opt/openmpi/tcp-gnu/bin/mpirun in your .bashrc
NCPUS number of cpus
JOB name of job file to be executed
PATH-TO-PPs the path to a pseudo potential library (see for eg /home/gpw501/software/cpmd/pseudos/ )
JOB.out name of output file
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