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Computational Chemistry Software |
General Guidelines for Chemistry Applications in regard to the
Transition from Copper to other NCSA platforms
General Guidelines for Chemistry Applications in
regard to the Transition from Copper to other NCSA platforms
Notes: 1. Link
to the announcement of Copper retirement
2.
Abe is
intended for applications that can run up to 1,000 cores or more
3.
Cobalt is
intended for applications that use large memory and large number of processors (minimum 8)
4.
Tungsten and
Mercury are recommended for smaller processor jobs (less than 8).
(Please contact chemist@ncsa.uiuc.edu for further
questions)
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Cobalt
·
short wall clock time limit (18 hours max)
·
large memory (up to a total of 1.9 TB)
·
large cpu counts (up
to 504)
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Tungsten
·
long wall clock time limit (100 hours max)
·
small memory (up to 1.3 GB per processor)
·
large cpu counts (up
to 1,024)
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Mercury
·
long wall clock time limit (96 hours max)
·
large memory (up to 6 GB per processors)
·
large cpu counts (up
to 1,200)
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ABINIT
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installed
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installed
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installed
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ADF
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planned
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will not be
available
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will not be
available
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AMBER
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installed
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installed
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installed
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CHARMM (Harvard version)
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each research group
needs to obtain a license from the vendor
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each research group
needs to obtain a license from the vendor
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each research group
needs to obtain a license from the vendor
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CPMD
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installed
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installed
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installed
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DL_POLY
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installed
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installed
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will be installed
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GAMESS
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installed
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installed
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installed
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Gaussian 03
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- installed
- large
memory jobs
- does
not scale beyond 16 processors
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- installed
- small
memory jobs (less than 2.6 GB)
- does
not scale beyond 2 processors
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- installed
- medium
memory jobs (up to 12 GB)
- runs
up to 2 processors
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Gaussian 98
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- installed
- large
memory jobs
- does
not scale beyond 16 processors
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- installed
- small
memory jobs (less than 2.6 GB)
- does
not scale beyond 2 processors
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- installed
- medium
memory jobs (up to 12 GB)
- runs
up to 2 processors
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Gromacs
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installed
|
installed
|
installed
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Molden
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installed
|
installed
|
installed
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Molpro
|
installed
|
installed
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- installed
- only
serial version available
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NAMD
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installed
|
installed
|
installed
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NBO
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installed
|
installed
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installed
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NWChem
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installed
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installed
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installed
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QChem
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planned
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will not be
available
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will not be
available
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VASP
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each research group
needs to obtain a license from the vendor
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each research group
needs to obtain a license from the vendor
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each research group
needs to obtain a license from the vendor
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VMD
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installed
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installed
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installed
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WIEN2k
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installed
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installed
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installed
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