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alexxy/gromacs.git
2021-10-05
Sebastian Kehl
Uncapitalize sc-gapsys parameters in input.
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2021-10-05
Sebastian Kehl
Update documentation with changed sc-gapsys parameter...
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2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
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2021-10-05
Sebastian Kehl
Rename sc-scale-X-gapsys to sc-gapsys-scale-X.
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2021-10-05
Sebastian Kehl
Guard for epsfac equals zero in sc-gapsys.
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2021-10-05
Sebastian Kehl
Fix webpage.
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2021-10-05
Sebastian Kehl
Add release notes.
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2021-10-05
Sebastian Kehl
Fix random fpe errors by proper initialization.
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2021-10-05
Sebastian Kehl
Clang-format.
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2021-10-05
Sebastian Kehl
Fix some more double literals.
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2021-10-05
Sebastian Kehl
Update user-guide and reference manual.
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2021-10-05
Sebastian Kehl
Fix port of gapsys-LJ to simd.
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2021-10-05
Sebastian Kehl
Fix range checks for new parameters.
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2021-10-05
Sebastian Kehl
Fix sign in 14-interactions with sc-gapsys.
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2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
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2021-10-05
Sebastian Kehl
Remove SoftcoreType::None.
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2021-10-05
Sebastian Kehl
Swap position of sc-function in readir.
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2021-10-05
Sebastian Kehl
Reverse order of conditions.
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2021-10-05
Sebastian Kehl
Fix use of literals.
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2021-10-05
Sebastian Kehl
Remove changes to the test cases.
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2021-10-05
Sebastian Kehl
Add gapsys softcore function.
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2021-10-05
Gaurav Garg
Fix force reduction dependencies with process-MPI and...
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2021-10-05
Dmitry Morozov
QMMM description and release notes update
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2021-10-04
Berk Hess
Add transformation pull coord mdp examples
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2021-10-04
Berk Hess
Improve transformation coordinate expression checks
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2021-10-01
Berk Hess
Avoid overflows in free-energy kernel
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2021-10-01
Roland Schulz
SYCL: remove (un)flatten
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2021-10-01
Andrey Alekseenko
SYCL: 3D FFT using oneMKL
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2021-09-30
Andrey Alekseenko
Fix clang format and suppres clang lint warning
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2021-09-30
Berk Hess
Pad RVec force buffer in ThreadForceBuffer
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2021-09-30
Mark Abraham
Add hipSYCL support to GPU 3DFFT
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2021-09-29
Roland Schulz
Add missing includes
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2021-09-29
Eliane Briand
Relax requirement for bonded atom type names
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2021-09-29
Dmitry Morozov
Activate QMMM MDModule
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2021-09-29
Alan Gray
Avoid MPI sync for PME force sender GPU scheduling...
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2021-09-29
Artem Zhmurov
Use reference data in constraints tests
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2021-09-29
Artem Zhmurov
Update links to googletests and remove some refs to...
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2021-09-29
Sebastian Kehl
Clang-format of nb-fep-kernel
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2021-09-29
Magnus Lundborg
SIMD support for nonbonded free-energy kernels
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2021-09-29
Szilárd Páll
Allow disabling cj prefetch in the CUDA nbnxm kernels
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2021-09-28
Mark Abraham
Build internal muparser more simply
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2021-09-28
Gaurav Garg
Add HeFFTe based FFT backend
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2021-09-28
Dmitry Morozov
Implementation of QMMM, QMMMSimulationParameterSetup...
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2021-09-28
Berk Hess
Fix bug with vsites, DD, OpenMP and large systems
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2021-09-27
Szilárd Páll
Fix stepWork.useGpuXHalo on search steps
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2021-09-27
Magnus Lundborg
[RFC] Change nonbonded-fep-test reference data to analy...
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2021-09-27
Mark Abraham
Use ObservablesReducer for LINCS RMSD computation
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2021-09-27
Berk Hess
Use term "collective variable" in manual
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2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
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2021-09-25
Andrey Alekseenko
SYCL PME Gather kernel
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2021-09-25
Mark Abraham
Improve ObservablesReducer and its handling
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2021-09-24
Gaurav Garg
Fix compilation issues with master branch when OpenMPI...
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2021-09-24
Berk Hess
Also use DD partitioning in serial
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2021-09-24
Berk Hess
Add manual subsection for transformation pull coord
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2021-09-24
Dmitry Morozov
Added QMMMOptions class for managing mdp and KVT I/O
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2021-09-24
Mark Abraham
Remove unused declaration of function
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2021-09-24
Artem Zhmurov
Fix clang-tidy warnings in pme and sim_utils
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2021-09-23
Szilárd Páll
Fix incorrect event dependency of GPU update
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2021-09-23
Mark Abraham
Initialize t_inputrec properly
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2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interacti...
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2021-09-23
ejjordan
Make CpuPpLongRangeNonbondeds class
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2021-09-23
Dmitry Morozov
Added QMMMForceProvider class for QMMM MdModule
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2021-09-23
ejjordan
Remove useless top level nblib force calculator
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2021-09-22
M. Eric Irrgang
Update MPI dependence for `gmxapi` target.
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2021-09-22
Roland Schulz
Fix compilation with GMX_USE_MUPARSER=None
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2021-09-22
Roland Schulz
Fix out of bound vector access in vsites
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2021-09-22
ejjordan
Various minor nblib updates
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2021-09-22
Gaurav Garg
Add heffte package in gcc-7-cuda-11.0 container
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2021-09-22
Mark Abraham
Remove ResidueTypeMap dependency from gmx chi
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2021-09-22
Pascal Merz
Introduce expanded ensemble in modular simulator
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2021-09-21
Andrey Alekseenko
SYCL PME Spread kernel
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2021-09-21
Andrey Alekseenko
Fix compilation with oneAPI 2021.2 and earlier
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2021-09-21
Andrey Alekseenko
Fix rare UB / assertion failure in MdlibUnitTest
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2021-09-21
Mark Abraham
Find MPI quietly on second pass
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2021-09-21
Berk Hess
Expanded the GetIrTest behavior to enable efficient...
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2021-09-21
Berk Hess
Prepare ThreadedForceBuffer for FE kernel use
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2021-09-20
Berk Hess
Add Ewald coefficients to nonbonded fep test
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2021-09-20
Gaurav Garg
Change hpccm scripts to add heffte package
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2021-09-17
Andrey Alekseenko
SYCL: prepareGpuKernelArgument/launchGpuKernel
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2021-09-17
Andrey Alekseenko
Fix Clang warnings for built-in XDR libraries
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2021-09-16
Andrey Alekseenko
Minor fixes to comments and Doxygen
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2021-09-16
Artem Zhmurov
Miscellaneous doxygen fixes
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2021-09-16
Artem Zhmurov
Use a pointer to kernel parameters instead of a reference
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2021-09-16
Mark Abraham
Eliminate GMX_MIMIC symbol from source code
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2021-09-16
Andrey Alekseenko
Add SYCL compiler and MKL versions
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2021-09-15
Artem Zhmurov
Add SYCL implementation of LINCS
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2021-09-15
Mark Abraham
Make static selections of large index groups work.
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2021-09-15
Andrey Alekseenko
Fix clang warnings
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2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-09-14
Andrey Alekseenko
Add advanced event consumption accounting to GpuEventSy...
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2021-09-14
Paul Bauer
Reenable GPUs in CI
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2021-09-14
Paul Bauer
Revert "Temporarily lift requirement to detect GPUs...
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2021-09-14
Dmitry Morozov
Added class for making QMMM-related topology modifications
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2021-09-14
Mark Abraham
Clang-format
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2021-09-13
M. Eric Irrgang
Simplify MPI implementation checks.
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2021-09-13
Magnus Lundborg
Calculate FEP (GPU) splines for all atoms.
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2021-09-13
Berk Hess
Add release notes for transformation pull coordinate
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2021-09-13
Mark Abraham
Fix issues from downstream patches and suppressions
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2021-09-13
Dmitry Morozov
Added CP2K related options to CMake files
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2021-09-13
M. Eric Irrgang
Allow flexible requirements for gmxManageMPI.cmake
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