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alexxy/gromacs.git
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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2021-09-12
M. Eric Irrgang
Remove MPI_LINKER_FLAGS.
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2021-09-12
M. Eric Irrgang
Always call `find_package(MPI)`.
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2021-09-12
M. Eric Irrgang
Normalize indentation.
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2021-09-10
Mark Abraham
Fix GMX_VERSION_STRING_OF_FORK with REGRESSIONTEST_DOWNLOAD
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2021-09-10
Berk Hess
Compute correct dV/dl when nstcalcenergy % nstdhdl...
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2021-09-10
Mark Abraham
Word SIMD report better
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2021-09-10
Andrey Alekseenko
Fix misc-misplaced-const clang-tidy warning
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2021-09-09
Andrey Alekseenko
Minor improvements to SYCL utils and related clean-up
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2021-09-09
Andrey Alekseenko
Fix typo in selectSpreadKernelPtr causing wrong kernel...
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2021-09-09
Berk Hess
Extract ThreadForceBuffer from listed forces
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2021-09-09
Andrey Alekseenko
Enable GPU PME unit tests
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2021-09-08
Gaurav Garg
Redesign GPU FFT abstraction
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2021-09-07
Mark Abraham
Introduce plumbing for ObservablesReducer
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2021-09-07
Mark Abraham
Replace ResidueTypeMap with std::unordered_map
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2021-09-06
M. Eric Irrgang
Describe procedure and labeling for MR closure.
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2021-09-06
Mark Abraham
Use latest cmake for ASAN configuration
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2021-09-03
Paul Bauer
Add support for transformation pull coordinates
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2021-09-02
Berk Hess
Minor clean-up and optimization in DD topology
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2021-09-01
Mark Abraham
Use better data structure to implement ResidueType
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2021-08-31
Paul Bauer
Revert "Revert "Add muparser and CMake handling""
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2021-08-30
Berk Hess
Fix grompp note on comm removal with posres
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2021-08-30
Berk Hess
Make orires work with DD particle reordering
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2021-08-28
Andrey Alekseenko
Get rid of sycl::buffer::reinterpret
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2021-08-28
Andrey Alekseenko
SYCL: Fully switch to atomic_ref
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2021-08-27
Gaurav Garg
Removes PME rank dependency on Non-local X H2D copy...
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2021-08-27
Gaurav Garg
Disable DLB if GPU direct communication Halo exchange...
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2021-08-26
M. Eric Irrgang
Document Status labels for issues.
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2021-08-26
Andrey Alekseenko
Add missing Doxygen for SYCL functions and some others
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2021-08-26
Dmitry Morozov
Added toUpperCase and toLowerCase transformations of...
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2021-08-26
Artem Zhmurov
Make the output of the constraints tests readable
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2021-08-26
Joe Jordan
Add several more listed forces interaction types to...
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2021-08-25
Mark Abraham
Find rocFFT for hipSYCL build when targeting AMD devices
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2021-08-25
Carsten Kutzner
Fixed typos in replica exchange formulas
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2021-08-25
Berk Hess
Enable atom reordering in WholeMoleculeTransform
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2021-08-25
Carsten Kutzner
Add back original index file content that was accidenta...
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2021-08-21
Mark Abraham
Use better data structures in gmx chi
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2021-08-20
Mark Abraham
Simplify gmx chi
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2021-08-20
Mark Abraham
Add tests for gmx chi
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2021-08-19
Szilárd Páll
Avoid using cr->duty in setupStepWorkload
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2021-08-19
Andrey Alekseenko
Revert "Add workaround for CorrelationsTest with Intel...
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2021-08-19
Szilárd Páll
Use workload flags more in do_md()
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2021-08-19
Paul Bauer
Fix stale link in warning message.
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