Ab Initio

VASP

We generally run 2 versions of VASP - 5.4.4 and 6. VASP 6 is used primarily on nodes operating on the Knights Landing (KNL) CPU architecture, while VASP 5.4.4 is generally used on all other CPUs.

VASP on NERSC

NERSC maintains compiled, and optimized versions of the vasp binaries. To get access to these binaries, you must be added to the group VASP license. If/when you determine that your research requires the use of VASP, please contact Kristin and request to be added to the VASP License. We currently have two sets of licenses i) UC Berkeley Affiliated (Purchased through VASP Software GmbH) and ii) LBNL Affiliated (Purchased through Materials Design). Once you have been added to one of the licenses, fill out the VASP License Confirmation Request to get access to the binaries on NERSC machines.
More information can be found in the NERSC documentation
The potcar files can be found in the following directory.
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/project/projectdirs/matgen/POTCARs
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*Note*: Users with only jcesr access will need to request access to matgen to access these POTCARs. Contact the NERSC Resource Manager and request to be added to the 'matgen' UNIX group.

VASP on Berkeley Research Computing (savio)

When running vasp on savio, we have access to our own compilations. To access the vasp binaries on savio, add the following line to your .bashrc file.
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export MODULEPATH=${MODULEPATH}:/global/home/groups/co_lsdi/sl7/modfiles
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POTCARs are located at:
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/clusterfs/cloudcuckoo/POTCARs
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For issues with these compilations, please contact Eric Sivonxay ([email protected])

Lawrencium

When running vasp on Lawrencium, we have access to our own compilations. To access the vasp binaries on Lawrencium, add the following line to your .bashrc file.
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export MODULEPATH=${MODULEPATH}:/clusterfs/mp/temp_modfiles
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POTCARs are located at:
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/clusterfs/mp/software/POTCARs
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For issues with these compilations, please contact Eric Sivonxay ([email protected])

Gaussian

Gaussian is available on Savio. Anyone wanting to use Gaussian on Savio must sign Exhibit A. Print out two copies of the form and sign both (i.e. they should not be signed electronically). Then provide both physical copies to Alice. If you are remote, an e-mailed copy will suffice for the time being.

Q-Chem

More Information to come
Special thanks to the original authors of this page: Eric Sivonxay