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ASU-KE / RC

Research Computing public repository for anything related to HPC
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Tinker-HP #24

Closed acchapm1 closed 1 month ago

acchapm1 commented 3 months ago

Contact email

smostaj1@asu.edu

ASURITE

smostaj1

Cluster

Sol

Software Name

Tinker-HP GPU

Software version

current

Link

https://tinker-hp.org

Dependencies

NVHPC

License

Yes

Test Case

No

Notes

Wanted on both Sol and Phoenix

Please install the CUDA version of the software. 

Attached please find the license. 

Link to Download: https://tinker-hp.org/ license.pdf

version 8.11 -Tinker-OpenMM: Absolute and Relative Alchemical Free Energies using AMOEBA on GPUs.

acchapm1 commented 2 months ago

Installing more recent version of NVIDIA HPC-SDK to build the GPU version of Tinker-HP. The GPU Version is available by doing the following on Sol. module load tinkerhp/gpu

Will get this setup on Phoenix asap.

acchapm1 commented 2 months ago

I am running into some oddities on Phoenix, on Sol it was fairly simple once I was able to get the NVIDIA HPC SDK setup. I'll update again as soon as I have any new info.

acchapm1 commented 2 months ago

Tiner is now available on Phoenix. module load tinkerhp/gpu