"serialization/src/QTBIntegratorProxy.cpp" did not exist on "6ddebdb28b4a19e9496e86b8e509617407df8e3d"
- 05 Sep, 2024 1 commit
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Anton Gorenko authored
Use cuCtxPushCurrent() and cuCtxPopCurrent() for selecting CUDA context https://github.com/openmm/openmm/pull/3258 Fixed uninitialized memory access https://github.com/openmm/openmm/issues/3392 https://github.com/openmm/openmm/pull/3399 Fixed potential invalid memory access See https://github.com/openmm/openmm/pull/3428 Improved temperature reporting for Drude particles https://github.com/openmm/openmm/pull/3486 https://github.com/openmm/openmm/commit/a5e42f5 Fixed race condition with multiple GPUs https://github.com/openmm/openmm/commit/6fb1c8a41edff980862750bc086f6a204eb50941 Use blocking sync when creating events https://github.com/openmm/openmm/commit/fe21d5ee4f14673a4ea38b7244991772a64ceec2 Very minor optimizations https://github.com/openmm/openmm/commit/109f6b2535da4e0c0dd88007d6ca06b4add2ce81 Use PocketFFT https://github.com/openmm/openmm/commit/1dac981a63300a2a53a7925f570995914f7163ed Improved logic for deciding when to reorder atoms https://github.com/openmm/openmm/commit/48664a1f1a4490a4dabc277757545ac070e7b898 Ensure valid atom order after loading a checkpoint https://github.com/openmm/openmm/commit/a056d5a3754e193105409afa12c9f0c9a2d972a2 Improve performance running on multiple GPUs https://github.com/openmm/openmm/commit/0c82c2647de98da5c6dab7bf7a7b8b19705aadc0 Fixed errors when running on multiple GPUs https://github.com/openmm/openmm/commit/ed9df876d43c037c08d4762721e73e5caae086d9 Optimized reducing energy https://github.com/openmm/openmm/commit/2975f44
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- 01 Sep, 2024 1 commit
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Anton Gorenko authored
Port changes in CUDA backend to HIP Fix a warning about arithmetic operations on void* in HipArray::uploadSubArray Fix "Error Initializing context ROCm 5.3.0" https://github.com/StreamHPC/openmm-hip/issues/3 hipDeviceSetCacheConfig returns hipErrorNotSupported on 5.3 Co-authored-by:Nick Curtis <nicholas.curtis@amd.com>
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- 20 Nov, 2021 1 commit
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Peter Eastman authored
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- 04 Oct, 2021 1 commit
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Peter Eastman authored
* Use cuCtxPushCurrent() and cuCtxPopCurrent() for selecting CUDA context * Fixed errors in amoeba coda * Fixed more errors in context selection
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- 20 Aug, 2020 1 commit
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peastman authored
* Fixed range overflow with very large numbers of atoms * More fixes to overflow with large numbers of atoms * Fix test failures
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- 29 Mar, 2016 1 commit
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Peter Eastman authored
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- 23 Sep, 2015 1 commit
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Peter Eastman authored
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- 06 Feb, 2015 1 commit
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Peter Eastman authored
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- 05 Jan, 2015 1 commit
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Peter Eastman authored
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- 06 May, 2014 1 commit
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peastman authored
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- 08 Jul, 2013 1 commit
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peastman authored
Platform specific header files get installed. This allows plugins to be built with just an OpenMM installation, not a full source tree.
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- 28 May, 2013 1 commit
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peastman authored
Integrators control when atom reordering gets done, instead of having it happen automatically when forces are evaluated. This simplifies some code, and also improves unintuitive behavior with CustomIntegrator.
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- 24 May, 2013 1 commit
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Yutong Zhao authored
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- 22 May, 2013 1 commit
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Yutong Zhao authored
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- 06 May, 2013 1 commit
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Peter Eastman authored
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- 22 Mar, 2013 1 commit
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Peter Eastman authored
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- 31 Oct, 2012 1 commit
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Peter Eastman authored
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- 10 Oct, 2012 1 commit
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Peter Eastman authored
OpenCLArray is no longer templatized and doesn't provide a host buffer. This is in preparation for adding mixed/double precision support.
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- 28 Sep, 2012 1 commit
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Peter Eastman authored
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- 03 Jul, 2012 1 commit
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Peter Eastman authored
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- 22 Jun, 2012 1 commit
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Peter Eastman authored
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- 15 Jun, 2012 1 commit
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Peter Eastman authored
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- 31 May, 2012 1 commit
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Peter Eastman authored
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- 31 Jan, 2012 1 commit
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Peter Eastman authored
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- 17 Nov, 2011 1 commit
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Peter Eastman authored
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- 10 Nov, 2011 1 commit
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Peter Eastman authored
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- 02 Sep, 2011 1 commit
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Peter Eastman authored
On Fermi, store forces as 64 bit fixed point and update with atomic operations. Also various other minor optimizations.
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- 07 Jul, 2011 1 commit
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Peter Eastman authored
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- 21 Apr, 2011 1 commit
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Peter Eastman authored
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- 22 Mar, 2011 1 commit
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Peter Eastman authored
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- 01 Feb, 2011 1 commit
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Peter Eastman authored
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- 23 Aug, 2010 1 commit
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Peter Eastman authored
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- 20 Aug, 2010 1 commit
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Peter Eastman authored
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- 19 Aug, 2010 1 commit
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Peter Eastman authored
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- 21 Jun, 2010 1 commit
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Peter Eastman authored
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- 18 Jun, 2010 1 commit
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Peter Eastman authored
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- 10 May, 2010 1 commit
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Peter Eastman authored
Moved SFMT into libraries folder, and restructured it to allow multiple independent random number generators
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- 07 May, 2010 1 commit
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Peter Eastman authored
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- 01 Apr, 2010 1 commit
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Peter Eastman authored
All platforms now handle nonbonded exceptions in a consistent way (they ignore cutoffs and periodic boundary conditions). Also started OpenCL implementation of CustomHbondForce.
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- 06 Feb, 2010 1 commit
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Peter Eastman authored
Increased the tolerance on two tests that started failing when we switched the reference platform to double precision
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