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Expand signatures for nblib listed forces calculator
[alexxy/gromacs.git]
/
src
/
2021-10-21
Magnus Lundborg
Improve variable naming in NB FEP kernel for loop.
tree
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commitdiff
2021-10-21
Berk Hess
Add lambda state to dhdl.xvg with AWH fep
tree
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commitdiff
2021-10-21
Andrey Alekseenko
Unify a bit decideWhetherToUseGpusForPme* functions
tree
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commitdiff
2021-10-21
Mark Abraham
Refactor PME tests for better usability
tree
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commitdiff
2021-10-21
Berk Hess
Improve AWH bias sharing documentation
tree
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commitdiff
2021-10-20
Andrey Alekseenko
Fix compiler warnings with OpenCL + oneAPI 2021.4
tree
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commitdiff
2021-10-19
Roland Schulz
Fix warnings with Intel 2021.4
tree
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commitdiff
2021-10-19
Andrey Alekseenko
Fix SYCL PME Solve kernel
tree
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commitdiff
2021-10-19
Mark Abraham
Another clang-tidy fix for new GPU code
tree
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
tree
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commitdiff
2021-10-18
Andrey Alekseenko
Fix UB when generating local indices for constraints
tree
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commitdiff
2021-10-18
Mark Abraham
Fix clang-tidy error in new GPU code
tree
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commitdiff
2021-10-18
Andrey Alekseenko
Disable PME Mixed mode with FEP
tree
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commitdiff
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
tree
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commitdiff
2021-10-13
Mark Abraham
Implement PME solve in SYCL
tree
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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
tree
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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
tree
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commitdiff
2021-10-11
Berk Hess
Fix issues in AWH BiasSharing test
tree
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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.
tree
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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
tree
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commitdiff
2021-10-08
Sebastian Kehl
Adapt testcases for gapsys softcore
tree
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commitdiff
2021-10-06
Pascal Merz
Implement pull for modular simulator
tree
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commitdiff
2021-10-06
Andrey Alekseenko
Fix misc-misplaced-const and unused-parameter warnings
tree
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commitdiff
2021-10-06
Artem Zhmurov
Add constraints test with multiple molecules
tree
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commitdiff
2021-10-06
Andrey Alekseenko
Fix SYCL LINCS kernel
tree
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commitdiff
2021-10-06
Andrey Alekseenko
SYCL: Add missing barrier to NBNXM energy reduction
tree
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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
tree
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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.
tree
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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.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
tree
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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.
tree
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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.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
tree
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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.
tree
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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
tree
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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
tree
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commitdiff
2021-10-01
Andrey Alekseenko
SYCL: 3D FFT using oneMKL
tree
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commitdiff
2021-09-30
Andrey Alekseenko
Fix clang format and suppres clang lint warning
tree
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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
tree
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commitdiff
2021-09-29
Roland Schulz
Add missing includes
tree
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commitdiff
2021-09-29
Eliane Briand
Relax requirement for bonded atom type names
tree
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commitdiff
2021-09-29
Dmitry Morozov
Activate QMMM MDModule
tree
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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
tree
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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
tree
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commitdiff
2021-09-29
Magnus Lundborg
SIMD support for nonbonded free-energy kernels
tree
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commitdiff
2021-09-29
Szilárd Páll
Allow disabling cj prefetch in the CUDA nbnxm kernels
tree
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commitdiff
2021-09-28
Mark Abraham
Build internal muparser more simply
tree
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commitdiff
2021-09-28
Gaurav Garg
Add HeFFTe based FFT backend
tree
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commitdiff
2021-09-28
Dmitry Morozov
Implementation of QMMM, QMMMSimulationParameterSetup...
tree
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commitdiff
2021-09-28
Berk Hess
Fix bug with vsites, DD, OpenMP and large systems
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
tree
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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
tree
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commitdiff
2021-09-25
Mark Abraham
Improve ObservablesReducer and its handling
tree
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commitdiff
2021-09-24
Berk Hess
Also use DD partitioning in serial
tree
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commitdiff
2021-09-24
Dmitry Morozov
Added QMMMOptions class for managing mdp and KVT I/O
tree
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commitdiff
2021-09-24
Mark Abraham
Remove unused declaration of function
tree
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commitdiff
2021-09-24
Artem Zhmurov
Fix clang-tidy warnings in pme and sim_utils
tree
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commitdiff
2021-09-23
Szilárd Páll
Fix incorrect event dependency of GPU update
tree
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commitdiff
2021-09-23
Mark Abraham
Initialize t_inputrec properly
tree
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commitdiff
2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interacti...
tree
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commitdiff
2021-09-23
ejjordan
Make CpuPpLongRangeNonbondeds class
tree
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commitdiff
2021-09-23
Dmitry Morozov
Added QMMMForceProvider class for QMMM MdModule
tree
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commitdiff
2021-09-22
Roland Schulz
Fix compilation with GMX_USE_MUPARSER=None
tree
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commitdiff
2021-09-22
Roland Schulz
Fix out of bound vector access in vsites
tree
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commitdiff
2021-09-22
Mark Abraham
Remove ResidueTypeMap dependency from gmx chi
tree
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commitdiff
2021-09-22
Pascal Merz
Introduce expanded ensemble in modular simulator
tree
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commitdiff
2021-09-21
Andrey Alekseenko
SYCL PME Spread kernel
tree
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commitdiff
2021-09-21
Andrey Alekseenko
Fix compilation with oneAPI 2021.2 and earlier
tree
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commitdiff
2021-09-21
Andrey Alekseenko
Fix rare UB / assertion failure in MdlibUnitTest
tree
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commitdiff
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