mirror of
https://github.com/openmm/openmm
synced 2026-06-03 06:39:48 +09:00
4ab645ea69
* Make reference/CPU minimizer into a kernel * Add per-platform support for GPU minimization * Initial implementation of GPU minimization * Fixes * Increase robustness when initial gradient is huge * Handle overflow leading to non-finite values gracefully * Handle large forces in single precision more robustly * Optimize kernels * Fix kernel launch size * Update banner years * Don't create MinimizeKernel until first minimization requested * Make some compile-time constants into kernel arguments * Consolidate scale calculation kernel * Condense alpha/beta reduction kernels using atomics * Condense line search dot kernels with reductions * Remove a download, and download grad norm separately * Asynchronously check lbfgs convergence condition * Restructure line search to avoid download waiting * Start line search preemptively in case CPU evaluation is not needed * In rare cases, constraint error might not decrease after one optimization round * Better handling of unsupported 64-bit atomics, use FLT_MAX * Pick gradient mode based on GPU vs. CPU evaluation * Rework getDiff/getScale reduction, remove reduceBuffer * Older CUDA might not like float hex literals * Fix error in a comment
46 lines
2.6 KiB
C++
46 lines
2.6 KiB
C++
#ifndef OPENMM_REFERENCEMINIMIZE_H_
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#define OPENMM_REFERENCEMINIMIZE_H_
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/* -------------------------------------------------------------------------- *
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* OpenMM *
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* -------------------------------------------------------------------------- *
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* This is part of the OpenMM molecular simulation toolkit. *
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* See https://openmm.org/development. *
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* *
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* Portions copyright (c) 2010-2026 Stanford University and the Authors. *
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* Authors: Evan Pretti *
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* Contributors: *
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* *
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* Permission is hereby granted, free of charge, to any person obtaining a *
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* copy of this software and associated documentation files (the "Software"), *
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* to deal in the Software without restriction, including without limitation *
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* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
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* and/or sell copies of the Software, and to permit persons to whom the *
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* Software is furnished to do so, subject to the following conditions: *
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* *
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* The above copyright notice and this permission notice shall be included in *
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* all copies or substantial portions of the Software. *
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* *
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* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
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* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
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* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
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* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
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* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
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* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
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* USE OR OTHER DEALINGS IN THE SOFTWARE. *
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* -------------------------------------------------------------------------- */
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#include "openmm/internal/ContextImpl.h"
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#include "openmm/LocalEnergyMinimizer.h"
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namespace OpenMM {
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class ReferenceMinimize {
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public:
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static void minimize(ContextImpl& context, double tolerance, int maxIterations, MinimizationReporter* reporter);
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};
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} // namespace OpenMM
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#endif // OPENMM_REFERENCEMINIMIZE_H_
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