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Please note that we attempted to implement the OpenPBS queue system on Cyrus1 and Quantum2 in December 2009; these systems appeared to be working in testing, but did not perform as desired when multiple jobs were submitted. The use of these queuing systems on those clusters has been suspended until further notice.
Computer Clusters
Our three clusters are Darius, Cyrus1, and Quantum2. See below for additional information.
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Darius
Darius is our newest cluster, with 30 computational nodes, each with 8 virtual processors.
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A number of software packages have been installed in /home/gpw501/software/
Please contact gwood@mit.edu for any questions, ; a very limited usage guide is given below.
GAMESS-US quantum chemistry package.
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See GAMESS homepage for more details.
CPMD (QMMM version) plane-wave/PP quantum CP and BO dynamics.
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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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Amber 10 molecular dynamics program. Executables are located in /home/gpw501/software/amber10/exe/
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