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glotzerlab / hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
http://glotzerlab.engin.umich.edu/hoomd-blue
BSD 3-Clause "New" or "Revised" License
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Using JIT for MD pair potentials #507

Closed vyasr closed 2 years ago

vyasr commented 4 years ago

Description

The ability to specify new pair potentials via a JIT kernel rather than having to implement a full new Evaluator.

Proposed solution

The API for this could be similar to the current jit.patch. We could also take inspiration from OpenMM, which uses Sympy to accept arbitrary mathematical expressions and JIT-compile them. The hard part will be ensuring that CUDA-JIT (and potentially HIP-JIT) plays nicely with the rest of our infrastructure.

Additional context

Josh and I have discussed this possibility before, I'm just creating the issue now so that we can keep track of it.

lyrivera commented 4 years ago

I'd be interested in contributing to this.

joaander commented 4 years ago

Given the difficulties with LLVM, I'd like to investigate whether a non-LLVM implementation on the CPU could perform well.

github-actions[bot] commented 2 years ago

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] commented 2 years ago

This issue has been automatically closed because it has not had recent activity.