- 04 Aug, 2025 1 commit
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Evan Pretti authored
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- 29 Jul, 2025 1 commit
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Evan Pretti authored
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- 16 Oct, 2024 1 commit
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bdenhollander authored
* Benchmark enhancements - Add `--disable-pme-stream` to benchmark.py to easily compare performance without having to build with different default values for `DisablePmeSteam` - Replace utcnow to remove DeprecationWarning - Check for nvidia-smi before attempting to launch it - Mention HIP where appropriate * Adjust option
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- 13 Feb, 2024 1 commit
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Peter Eastman authored
* Can use getPlatform() instead of getPlatformByName() * More concise arguments for getState()
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- 28 Aug, 2023 1 commit
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bdenhollander authored
Test no longer runs and prints out a warning when running benchmark.py with --verbose. Fixes #3391
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- 23 Feb, 2023 1 commit
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bdenhollander authored
Fix specifying a device will fail to run when multiple OpenCL platforms are available. Specifying `--verbose` prints the following exception: ``` Specified DeviceIndex but not OpenCLPlatformIndex. When multiple platforms are available, a platform index is needed to specify a device. ```
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- 17 Jan, 2023 1 commit
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Peter Eastman authored
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- 09 Jan, 2023 1 commit
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Peter Eastman authored
* Overhaul benchmarking script to add lots of new features * Added another example
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- 12 Aug, 2021 1 commit
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David Clark authored
* Changes hydrogen mass for benchmarks * Adds amber case for hydrogen mass Co-authored-by:David Clark <daclark@nvidia.com>
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- 09 Feb, 2021 1 commit
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Peter Eastman authored
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- 01 Feb, 2021 1 commit
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Peter Eastman authored
* Top level Python module is now "openmm" * Updated module names in examples * Updated module names in documentation * Updated module in CI scripts * Added deprecation warning
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- 12 Jan, 2021 1 commit
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Peter Eastman authored
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- 11 Jan, 2021 1 commit
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Alex Izvorski authored
* Add benchmarks from Amber20 benchmark suite to standard benchmark script * Add ensemble option; don't change hydrogen mass in amber input files * Download and extract .tar.gz using pure python code, no wget/tar dependencies * Rename amber tests
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- 23 Oct, 2020 1 commit
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peastman authored
* Added HMR to make ApoA1 benchmark more stable * Removed debugging code
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- 22 Jun, 2020 1 commit
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Peter Eastman authored
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- 08 Jan, 2020 1 commit
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Peter Eastman authored
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- 05 Jan, 2020 1 commit
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Frazer Leslie Clews authored
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- 08 May, 2018 1 commit
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peastman authored
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- 22 Sep, 2016 1 commit
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Peter Eastman authored
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- 21 Apr, 2016 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 14 Jan, 2016 1 commit
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Peter Eastman authored
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- 10 Sep, 2015 1 commit
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Peter Eastman authored
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- 10 Mar, 2015 1 commit
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peastman authored
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- 20 Dec, 2013 1 commit
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peastman authored
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- 05 Nov, 2013 3 commits