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Build bilbomd-perlmutter-worker with OpenMM for CHARMM GPU capabilities #353

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dsclassen opened this issue Jul 19, 2024 · 0 comments
Open

Build bilbomd-perlmutter-worker with OpenMM for CHARMM GPU capabilities #353

dsclassen opened this issue Jul 19, 2024 · 0 comments
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enhancement New feature or request

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Initial investigations suggest OpenMM-enabled CHARMM is significantly faster than the CPU-only version.

Use this branch to work out the changes needed to bilbomd-worker/bilbomd-perlmutter-worker.dockerfile to get CHARMM compiled correctly with OpenMM libraries.
@dsclassen dsclassen self-assigned this Jul 19, 2024
@dsclassen dsclassen added the enhancement New feature or request label Jul 19, 2024
@dsclassen dsclassen linked a pull request Jul 24, 2024 that will close this issue
353 openmm charmm #356
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353 openmm charmm bl1231/bilbomd-worker
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