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alexxy/gromacs.git
2019-01-23
Roland Schulz
Merge release-2018 into release-2019
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2019-01-23
Berk Hess
Fix error with 2D/3D DLB
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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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2019-01-22
Christoph Junghans
gmxManageLmfit.cmake: enforce usage of 7.0
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2019-01-21
Szilárd Páll
Add CUDA CC 7.5 (Turing) support with nvcc
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2019-01-21
Mark Abraham
Fix trjconv -ndec
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2019-01-18
Mark Abraham
Disabled internal clFFT when using MSVC with OpenCL
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2019-01-18
Mark Abraham
Improve nvcc error reporting
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2019-01-16
Mark Abraham
Migrate test configuration off bs_mac
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2019-01-16
Paul Bauer
Fix memory leak in solvate
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2019-01-14
Mark Abraham
Improve portability of PME on GPU code
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2019-01-13
Teemu Murtola
Use label to select doxygen version
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2019-01-11
Mark Abraham
Fix typo in release notes
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2019-01-10
Mark Abraham
Add more checks for division by zero
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2019-01-09
Berk Hess
Fix gcc-8 release warnings in tng_io
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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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2019-01-04
Szilárd Páll
Fix formatting warning
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2019-01-04
Christoph Junghans
gmxManageLmfit.cmake: enforce usage of 7.0
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2019-01-03
Berk Hess
Fix segmentation fault in DD code
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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
Szilárd Páll
Fix release notes typo
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2018-12-31
Szilárd Páll
Add CUDA CC 7.5 (Turing) support with nvcc
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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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2018-12-27
Paul Bauer
Document OpenCL timer issue.
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2018-12-22
Paul Bauer
Fix mdrun -nb GPU on non-gpu builds
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2018-12-22
Szilárd Páll
Runtime check of device OpenCL support
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2018-12-22
Mark Abraham
Fix unused parameter warning
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2018-12-22
Aleksei Iupinov
Add a sanity check for OpenCL devices
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2018-12-22
Jiannan Liu
Missing factor of 2 in cos-acceleration
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2018-12-21
Szilárd Páll
Make jenkins own-fftw verify use local tarball
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2018-12-20
Szilárd Páll
Fix CUDA compiled target-device compatibility check
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2018-12-20
Szilárd Páll
Correct CUDA compatibility check
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2018-12-20
Szilárd Páll
Merge "Merge branch release-2018 into release-2019...
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2018-12-19
M. Eric Irrgang
Restrict number of OpenMP threads during testing.
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2018-12-19
Jiannan Liu
Missing factor of 2 in cos-acceleration
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2018-12-17
Szilárd Páll
Fix GMX_BUILD_OWN_FFTW_URL CMake cache entry type
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2018-12-17
Paul Bauer
Add matrix entry to test external FFTW build
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2018-12-17
Paul Bauer
Fix FFTW build
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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
Avoid spurious timing in bonded GPU launch subcounter
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2018-12-13
Szilárd Páll
Document the FP exception in cuFFT 7.0
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2018-12-12
Berk Hess
Temporary fix for OpenCL PME gather
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2018-12-12
Szilárd Páll
Improve DLB report/note
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2018-12-11
Paul Bauer
Properly check for MSVC in build script
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2018-12-11
Szilárd Páll
Tweak the bonded GPU energy copy/wait operations
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2018-12-11
Berk Hess
Fix update groups with 2D/3D DLB
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2018-12-11
Berk Hess
Make large PME grids work on GPU
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2018-12-11
Berk Hess
Document mdrun mdp option modification
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2018-12-10
Paul Bauer
Disable gmxapi by default
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2018-12-10
Mark Abraham
Make only mdrun report process ID
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2018-12-10
Pascal Merz
Failproof signal conversion
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2018-12-10
Paul Bauer
Make release notes html only
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2018-12-10
Paul Bauer
Change toctree depth in PDF manual
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2018-12-09
Mark Abraham
Fix POWER8 and POWER9 build
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2018-12-06
boristim
Updates to do_dssp
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2018-12-06
Szilárd Páll
Add Bonded GPU launch overhead cycle subcounter
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2018-12-06
Szilárd Páll
Swap the order of GPU bonded and nonbonded launch
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2018-12-06
Szilárd Páll
Fix conditional in nonlocal nbnxn GPU work skipping
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2018-12-06
Szilárd Páll
Split nbnxn input copy and kernel launch
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2018-12-05
Szilárd Páll
Correct thread count in the PME GPU reduction
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2018-12-05
Berk Hess
Add update groups to parallelization docs
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2018-12-05
Berk Hess
Make large PME grids work on GPU
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2018-12-03
Mark Abraham
Move responsibility for PME reduction to its module
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2018-12-03
Paul Bauer
Fix energy history reading
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2018-11-30
Paul Bauer
Recreate flowchart figure
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2018-11-29
Paul Bauer
More fixes for ImageMagick test script
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2018-11-29
Viacheslav...
Added reference-manual entry for MiMiC
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2018-11-29
Paul Bauer
Fix energy history reading
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2018-11-29
Magnus Lundborg
Make pull with COM from previous step work with MPI
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2018-11-29
Paul Bauer
Make Imagemagick availability more visible
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2018-11-29
Mark Abraham
Removed erronous manual variable handling
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2018-11-29
Paul Bauer
Fix reference manual image sizes
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2018-11-29
Paul Bauer
Fix reference manual doc build
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2018-11-28
Paul Bauer
Fix gcc-8 warnings
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2018-11-28
Mark Abraham
Introduce GpuBonded
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2018-11-27
Szilárd Páll
Add ARMPL support to admin script
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2018-11-27
Szilárd Páll
Add tweaks to support ARMPL for FFTs
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2018-11-26
Paul Bauer
Fix newline printing in -v output
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2018-11-26
Berk Hess
Fix FP exception in pull code
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2018-11-26
Mark Abraham
Clean up initial log output
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2018-11-22
Mark Abraham
Introduce PpForceWorkload
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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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2018-11-20
Mark Abraham
Partial revert of "Fix inefficient shell minimization"
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2018-11-19
Joe Jordan
fix unused variable warning from gmxapi compilation
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