...
node | memory (MB) | swap (MB) | scratch used | scratch free |
n001 | 7970 | 16386 | 104G | 90G |
n002 | 7970 | 16386 | 163G | 31G |
n003 | 7970 | 16386 | 13G | 181G |
n004 |
|
| ||
n005 | 7970 | 16386 | 150G | 44G |
n006 | 7970 | 16386 | 138G | 56G |
n007 | 7970 | 16386 | 194G | 0 |
n008 | 7970 | 16386 | 182G | 12G |
n009 | 7970 | 16386 | 155G | 39G |
n010 | 7970 | 16386 | 133G | 61G |
n011 | 7970 | 16386 | 143G | 51G |
n012 | 7970 | 16386 | 122G | 72G |
n013 | 7970 | 16386 | 153G | 41G |
n014 |
|
| ||
n015 | 7970 | 16386 | 6.8G | 187G |
n016 | 7970 | 16386 | 15G | 180G |
n017 | 3942 | 16386 | 22G | 172G |
n018 | 7970 | 16386 | 16G | 178G |
n019 | 16026 | 16386 | 39G | 155G |
Software Available:
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 and is given below
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
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
Amber10 amber molecular dynamics program.
see amber manual for usage executables are located in /home/gpw501/software/amber10/exe/
Gromacs molecular dynamics program.
Installed as root so binaries for MD and the gromacs tools are located in /usr/local/bin/
see website for details: www.gromacs.org/
propka electrostatic and pka computations for proteins.
Usage: see /home/gpw501/software/propka2.0src/README_PROPKA2.0