The low down on
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We have access to the following machines:
BigBen
bigben.psc.edu
2000 processors, massive processor
parallelization, poor memory parallelization.
This is designed mainly for integral direct, massively parallel
jobs. The wall time limit is 12 hours,
so the jobs should either be short, or, if the jobs are longer they should have
a gazillion processors requested. MPQC
is the best fit for it. QChem also runs
here, but... just run them on Rachel.
Rachel__rachel.psc.edu
64 processors, okay processor parallelization, good memory
parallelization
This is designed for longer jobs with medium processor requirements, but heavier memory requirements. This machine is also probably faster than BigBen at accessing disk. NWChem runs here. QChem runs here. GAMESS is also available, but doesn’t seem to parallelize well and can be slower than our machines. More coming on that.
Cobalt__cobalt.ncsa.uiuc.edu
Similar to Rachel in terms of type of jobs
that should be run. Molpro2006
runs here…
For directions on running jobs, see