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Require pybind 2.6 from environment for gmxapi Python package extension module.
[alexxy/gromacs.git]
/
src
/
2021-10-14
Alan Gray
Pipeline GPU PME Spline/Spread with PP Comms
tree
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commitdiff
2021-10-14
Andrey Alekseenko
Improve stability of ContinuationIsExact tests
tree
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commitdiff
2021-10-13
Berk Hess
Made gromacs work again without MPI
tree
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commitdiff
2021-10-13
Andrey Alekseenko
Fix fft/CMakeLists when compiling with hipSYCL
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commitdiff
2021-10-13
Mark Abraham
Implement PME solve in SYCL
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commitdiff
2021-10-13
Andrey Alekseenko
Fix clang-tidy complaints
tree
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commitdiff
2021-10-12
Andrey Alekseenko
Stop timers in GpuForceReduction with no atoms
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commitdiff
2021-10-11
M. Eric Irrgang
Fix typo in code comment.
tree
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commitdiff
2021-10-11
Alan Gray
Bug fix for irregular replex steps with GPU update
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commitdiff
2021-10-11
Berk Hess
Fix issues in AWH BiasSharing test
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commitdiff
2021-10-11
M. Eric Irrgang
Normalize API tests.
tree
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commitdiff
2021-10-11
M. Eric Irrgang
More robust preparation for MPI tests.
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commitdiff
2021-10-10
M. Eric Irrgang
Satisfy nblib dependencies with updated library targets.
tree
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commitdiff
2021-10-09
Andrey Alekseenko
SYCL: Reduce local memory usage of LINCS kernel
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commitdiff
2021-10-08
Sebastian Kehl
Adapt testcases for gapsys softcore
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commitdiff
2021-10-06
Pascal Merz
Implement pull for modular simulator
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commitdiff
2021-10-06
Andrey Alekseenko
Fix misc-misplaced-const and unused-parameter warnings
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commitdiff
2021-10-06
Artem Zhmurov
Add constraints test with multiple molecules
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commitdiff
2021-10-06
Andrey Alekseenko
Fix SYCL LINCS kernel
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commitdiff
2021-10-06
Andrey Alekseenko
SYCL: Add missing barrier to NBNXM energy reduction
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commitdiff
2021-10-06
Artem Zhmurov
Add missing synchronization calls in CUDA version of...
tree
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commitdiff
2021-10-06
Alan Gray
Rework GPU halo and state propagator streams and depend...
tree
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commitdiff
2021-10-05
Berk Hess
Make AWH bias sharing more flexible
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commitdiff
2021-10-05
Sebastian Kehl
Clang-format.
tree
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commitdiff
2021-10-05
Sebastian Kehl
More sc-gapsys templates plus fix unused warnigs.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Fix typo introduced during rebase.
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commitdiff
2021-10-05
Sebastian Kehl
Template sc-gapsys functions on computeForces.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Uncapitalize sc-gapsys parameters in input.
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commitdiff
2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
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commitdiff
2021-10-05
Sebastian Kehl
Rename sc-scale-X-gapsys to sc-gapsys-scale-X.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Guard for epsfac equals zero in sc-gapsys.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Fix random fpe errors by proper initialization.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Clang-format.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Fix some more double literals.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Fix port of gapsys-LJ to simd.
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commitdiff
2021-10-05
Sebastian Kehl
Fix range checks for new parameters.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Fix sign in 14-interactions with sc-gapsys.
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commitdiff
2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
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commitdiff
2021-10-05
Sebastian Kehl
Remove SoftcoreType::None.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Swap position of sc-function in readir.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Reverse order of conditions.
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commitdiff
2021-10-05
Sebastian Kehl
Fix use of literals.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Remove changes to the test cases.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Add gapsys softcore function.
tree
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commitdiff
2021-10-05
Gaurav Garg
Fix force reduction dependencies with process-MPI and...
tree
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commitdiff
2021-10-04
Berk Hess
Improve transformation coordinate expression checks
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commitdiff
2021-10-01
Berk Hess
Avoid overflows in free-energy kernel
tree
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commitdiff
2021-10-01
Roland Schulz
SYCL: remove (un)flatten
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commitdiff
2021-10-01
Andrey Alekseenko
SYCL: 3D FFT using oneMKL
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commitdiff
2021-09-30
Andrey Alekseenko
Fix clang format and suppres clang lint warning
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commitdiff
2021-09-30
Berk Hess
Pad RVec force buffer in ThreadForceBuffer
tree
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commitdiff
2021-09-30
Mark Abraham
Add hipSYCL support to GPU 3DFFT
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commitdiff
2021-09-29
Roland Schulz
Add missing includes
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commitdiff
2021-09-29
Eliane Briand
Relax requirement for bonded atom type names
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commitdiff
2021-09-29
Dmitry Morozov
Activate QMMM MDModule
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commitdiff
2021-09-29
Alan Gray
Avoid MPI sync for PME force sender GPU scheduling...
tree
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commitdiff
2021-09-29
Artem Zhmurov
Use reference data in constraints tests
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commitdiff
2021-09-29
Artem Zhmurov
Update links to googletests and remove some refs to...
tree
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commitdiff
2021-09-29
Sebastian Kehl
Clang-format of nb-fep-kernel
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commitdiff
2021-09-29
Magnus Lundborg
SIMD support for nonbonded free-energy kernels
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commitdiff
2021-09-29
Szilárd Páll
Allow disabling cj prefetch in the CUDA nbnxm kernels
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commitdiff
2021-09-28
Mark Abraham
Build internal muparser more simply
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commitdiff
2021-09-28
Gaurav Garg
Add HeFFTe based FFT backend
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commitdiff
2021-09-28
Dmitry Morozov
Implementation of QMMM, QMMMSimulationParameterSetup...
tree
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commitdiff
2021-09-27
Szilárd Páll
Fix stepWork.useGpuXHalo on search steps
tree
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commitdiff
2021-09-27
Magnus Lundborg
[RFC] Change nonbonded-fep-test reference data to analy...
tree
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commitdiff
2021-09-27
Mark Abraham
Use ObservablesReducer for LINCS RMSD computation
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commitdiff
2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
tree
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commitdiff
2021-09-25
Andrey Alekseenko
SYCL PME Gather kernel
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commitdiff
2021-09-25
Mark Abraham
Improve ObservablesReducer and its handling
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commitdiff
2021-09-24
Berk Hess
Also use DD partitioning in serial
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commitdiff
2021-09-24
Dmitry Morozov
Added QMMMOptions class for managing mdp and KVT I/O
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commitdiff
2021-09-24
Mark Abraham
Remove unused declaration of function
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commitdiff
2021-09-24
Artem Zhmurov
Fix clang-tidy warnings in pme and sim_utils
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commitdiff
2021-09-23
Szilárd Páll
Fix incorrect event dependency of GPU update
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commitdiff
2021-09-23
Mark Abraham
Initialize t_inputrec properly
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commitdiff
2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interacti...
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commitdiff
2021-09-23
ejjordan
Make CpuPpLongRangeNonbondeds class
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commitdiff
2021-09-23
Dmitry Morozov
Added QMMMForceProvider class for QMMM MdModule
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commitdiff
2021-09-22
Roland Schulz
Fix compilation with GMX_USE_MUPARSER=None
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commitdiff
2021-09-22
Roland Schulz
Fix out of bound vector access in vsites
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commitdiff
2021-09-22
Mark Abraham
Remove ResidueTypeMap dependency from gmx chi
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commitdiff
2021-09-22
Pascal Merz
Introduce expanded ensemble in modular simulator
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commitdiff
2021-09-21
Andrey Alekseenko
SYCL PME Spread kernel
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commitdiff
2021-09-21
Andrey Alekseenko
Fix compilation with oneAPI 2021.2 and earlier
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commitdiff
2021-09-21
Andrey Alekseenko
Fix rare UB / assertion failure in MdlibUnitTest
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commitdiff
2021-09-21
Berk Hess
Expanded the GetIrTest behavior to enable efficient...
tree
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commitdiff
2021-09-21
Berk Hess
Prepare ThreadedForceBuffer for FE kernel use
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commitdiff
2021-09-20
Berk Hess
Add Ewald coefficients to nonbonded fep test
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commitdiff
2021-09-17
Andrey Alekseenko
SYCL: prepareGpuKernelArgument/launchGpuKernel
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commitdiff
2021-09-17
Andrey Alekseenko
Fix Clang warnings for built-in XDR libraries
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commitdiff
2021-09-16
Andrey Alekseenko
Minor fixes to comments and Doxygen
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commitdiff
2021-09-16
Artem Zhmurov
Miscellaneous doxygen fixes
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commitdiff
2021-09-16
Artem Zhmurov
Use a pointer to kernel parameters instead of a reference
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commitdiff
2021-09-16
Mark Abraham
Eliminate GMX_MIMIC symbol from source code
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commitdiff
2021-09-16
Andrey Alekseenko
Add SYCL compiler and MKL versions
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commitdiff
2021-09-15
Artem Zhmurov
Add SYCL implementation of LINCS
tree
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commitdiff
2021-09-15
Andrey Alekseenko
Fix clang warnings
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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commitdiff
2021-09-14
Andrey Alekseenko
Add advanced event consumption accounting to GpuEventSy...
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commitdiff
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