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GROMACS version 2019.4
2019-10-02
Paul Bauer
GROMACS version 2019.4
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2019-10-01
Berk Hess
Always output correct kinetic at last step
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2019-09-02
Berk Hess
Fix incorrect rvdw on GPU with rvdw<rcoulomb
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2019-08-23
Erik Lindahl
Default to AVX2_256 SIMD for Zen2
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2019-08-06
Mark Abraham
Fix for MSVC+CUDA
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2019-08-02
Berk Hess
Made gmx disre work with non-consecutively labeled...
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2019-07-09
Paul Bauer
Fix link to acpype repository
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2019-07-08
Paul Bauer
Fix issues found by clang-tidy 7
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2019-07-02
Paul Bauer
Fix bug in gmx xpm2ps
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2019-06-14
Paul Bauer
Prepare for 2019.4
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2019-06-14
Paul Bauer
Version 2019.3
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-06-12
Paul Bauer
Fix qsort not being defined on Apple Clang
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2019-06-11
Paul Bauer
Extend information for gmxcpp syntax error.
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2019-05-29
Paul Bauer
Version 2018.7
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2019-05-27
Berk Hess
Work around gcc 7 avx512 bug
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2019-05-27
Paul Bauer
Add more info for wrong line endings
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2019-05-24
Paul Bauer
Fix membrane embedding
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2019-05-23
Mark Abraham
Revert "Fixed dvdlambda for SHAKE + FE"
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2019-05-23
Paul Bauer
Add check for allocating too many interactions
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2019-05-13
Paul Bauer
Prepare for 2018.7
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2019-05-02
Paul Bauer
Fix FPE in do_steep
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2019-04-16
Paul Bauer
Prepare for version 2019.3
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2019-04-16
Berk Hess
Make mdrun -nsteps work again.
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2019-04-15
Berk Hess
Update 2019 release notes for issue 2845
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2019-04-15
Szilárd Páll
Add user guide note on AVX512 throttle in GPU runs
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2019-04-15
Berk Hess
Disallow pull geometry direction-periodic with AWH
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2019-04-09
Mark Abraham
Fix typo in AVX512 detection code
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2019-03-12
Paul Bauer
Fix formatting error in user guide reference
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2019-02-20
Paul Bauer
Version 2018.6
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2019-02-19
Paul Bauer
Prepare for 2019.2
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2019-02-19
Szilárd Páll
Disable instruction fusion on Power8
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2019-02-15
Paul Bauer
Version 2019.1
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2019-02-15
Mark Abraham
Improved diagnostics when PME cannot run on GPUs
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2019-02-15
Berk Hess
Fix mass Delta H double counting
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2019-02-15
Szilárd Páll
Extend performance considerations on bonded offload
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2019-01-25
Roland Schulz
Work-around for ICC bug in simd-tests
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2019-01-23
Paul Bauer
Change gcov to run on bs-mic
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2019-01-22
Paul Bauer
Prepare for 2018.6
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2019-01-22
Paul Bauer
Version 2018.5
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2019-01-21
Mark Abraham
Fix trjconv -ndec
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2019-01-16
Paul Bauer
Fix memory leak in solvate
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2019-01-08
Mark Abraham
Fix trjconv -ndec
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2019-01-08
Mark Abraham
Simplify reporting of GPU selection
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2019-01-07
Paul Bauer
Remove DOI entries when not on release patch
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2019-01-02
Szilárd Páll
Do not whitelist the use of OpenCL 1.1 API
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2018-12-31
Paul Bauer
Prepare for 2019.1
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2018-12-31
Paul Bauer
GROMACS 2019 release
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2018-12-31
Kevin Boyd
Only report intra-sim communication with multiple ranks
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-22
Szilárd Páll
Runtime check of device OpenCL support
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2018-12-21
Szilárd Páll
Make jenkins own-fftw verify use local tarball
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2018-12-19
Jiannan Liu
Missing factor of 2 in cos-acceleration
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2018-12-17
Paul Bauer
Copy parallelisation info from old webpage
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2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-14
Berk Hess
Fix LINCS triangle constraining with OpenMP
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2018-12-14
Paul Bauer
GROMACS 2019 Release candidate
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2018-12-14
Berk Hess
Fixed nullptr derefence in LINCS error
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2018-12-14
Magnus Lundborg
Set HAVE_LMFIT properly
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2018-12-14
Berk Hess
Fix LINCS triangle constraining with OpenMP
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2018-12-14
Szilárd Páll
Enable ARMPL in the armclang build
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2018-12-13
Roland Schulz
Remove unused MdrunComparisonFixture
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2018-12-13
Szilárd Páll
Document the FP exception in cuFFT 7.0
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2018-12-10
Paul Bauer
Disable gmxapi by default
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2018-12-05
Berk Hess
Add update groups to parallelization docs
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2018-12-03
Mark Abraham
Move responsibility for PME reduction to its module
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2018-11-30
Paul Bauer
Recreate flowchart figure
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2018-11-29
Paul Bauer
Fix energy history reading
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2018-11-29
Paul Bauer
Make Imagemagick availability more visible
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2018-11-22
Paul Bauer
Prepare for 2019 release candidate
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2018-11-22
Paul Bauer
GROMACS 2019 third beta release
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2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-16
M. Eric Irrgang
Expand gmxapi testing to include thread-MPI.
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2018-11-14
Mark Abraham
More warning suppressions for QMMM code
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2018-11-14
M. Eric Irrgang
Note GMXAPI CMake variables and build targets.
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2018-11-12
Paul Bauer
Update to prepare for 2018.5 point release
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2018-11-12
Paul Bauer
Version 2018.4
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2018-11-09
Mark Abraham
Disabled FPE checking for non-release builds
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2018-11-06
Paul Bauer
Prepare for beta3
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2018-11-06
Paul Bauer
GROMACS 2019 second beta release
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2018-11-05
Mark Abraham
Remove source file with no content
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2018-11-05
Paul Bauer
Fix non ascii characters in manual references
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2018-11-05
Paul Bauer
Fix formatting issue
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2018-11-02
Mark Abraham
Quiet unused variable warnings
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2018-11-01
M. Eric Irrgang
Fully define symbols in restraintpotential.h
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2018-10-30
Mark Abraham
Updates to docs for OpenCL support
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2018-10-26
Paul Bauer
Fix link formatting in developer manual
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2018-10-26
Paul Bauer
Update user documentation overview
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2018-10-22
Paul Bauer
Prepare for beta 2
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2018-10-22
Paul Bauer
GROMACS 2019 first beta release
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2018-10-18
Paul Bauer
Remove unused files in docs/manual
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2018-10-18
Paul Bauer
Fix segmentation fault in gmx helix
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2018-10-15
M. Eric Irrgang
Preparation for de-duplicating mdrun setup
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2018-10-14
M. Eric Irrgang
Add some "to do"s for MDModules and Impl.
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2018-10-14
Mark Abraham
Fix compiler warnings
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2018-10-11
Mark Abraham
Open mdrun log file only once
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2018-10-10
Paul Bauer
Wrong name for report-methods tool
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2018-10-10
Berk Hess
Move pull output functions to output.cpp
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2018-10-10
Berk Hess
Minor refactoring in bonded threading
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2018-10-04
Berk Hess
Add note to avoid constraints=all-bonds
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