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alexxy/gromacs.git
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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2018-12-17
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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2018-11-19
Mark Abraham
Fix inefficient shell minimization
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2018-11-18
David van der...
Added citation for new analysis functionality.
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2018-11-16
M. Eric Irrgang
Expand gmxapi testing to include thread-MPI.
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2018-11-16
M. Eric Irrgang
Remove extraneous CMake config.
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2018-11-16
Berk Hess
grompp now checks tau-p>=2*tau-t with NH+PR
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2018-11-15
Paul Bauer
Refine FindSphinx
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2018-11-15
M. Eric Irrgang
Note GMX_ENABLE_CCACHE in build system docs.
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2018-11-15
Mark Abraham
Fix checkpoint restart of tpr with infinite step count
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2018-11-15
Paul Bauer
Rework GMXAPI tests
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2018-11-15
Mark Abraham
Relax arbitrary tolerance on rerun test
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2018-11-14
Mark Abraham
Fix OpenCL mdrun from installed path
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2018-11-14
Alan Gray
Added Alan and Jon to List of Contributers
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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
Joe Jordan
Add coolquotes
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2018-11-12
Paul Bauer
Version 2018.4
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2018-11-11
Viacheslav...
Fixing segfault in parallel MiMiC QM/MM runs
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2018-11-11
David van der...
Fix entropy calculation in gmx anaeig
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2018-11-09
Mark Abraham
Disabled FPE checking for non-release builds
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2018-11-09
David van der...
Change get_atom_index to allow multiple molecules.
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2018-11-08
Paul Bauer
Give error when rerun with identical file names
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2018-11-08
Paul Bauer
Issue fatal error if checkpoint does not suit the .tpr
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2018-11-08
Paul Bauer
Actually fix gmx helix segmentation fault
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2018-11-08
Berk Hess
Fix bug with DD for dims without PBC
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2018-11-08
Mark Abraham
Pragma warning suppressins for icc+windows
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2018-11-07
Szilárd Páll
Re-enable the armclang post-submit build
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2018-11-07
Mark Abraham
Suppress clang warnings about QMMM code
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2018-11-07
Paul Bauer
Mark new cmake variables advanced
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2018-11-07
Szilárd Páll
Eliminate macro that expands to variable in PME GPU
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2018-11-07
Szilárd Páll
Ensure minimum exec width of the PME OpenCL kernels
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