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alexxy/gromacs.git
2018-12-27
Szilárd Páll
Use std::swap in LINCS
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2018-12-27
Berk Hess
Use AtomPair for LINCS indexing
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2018-12-27
Artem Zhmurov
The tests for LINCS and SHAKE constraints.
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2018-12-27
Berk Hess
Use arrayref in LINCS
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2018-12-27
Kevin Boyd
Use std::vector for trotter_seq
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2018-12-27
Kevin Boyd
Make all thread-mpi threads release cr structure
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2018-12-27
Kevin Boyd
Remove unused function declarations in update.h
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2018-12-26
Kevin Boyd
Fix small leaks in do_md cleanup
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2018-12-26
Christian Blau
mdspan - basic_mdspan and mdspan declaration
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2018-12-24
Teemu Murtola
Use label to select doxygen version
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2018-12-22
David van der...
Revert "Removed t_topology from gmx msd"
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2018-12-21
Berk Hess
Improve nbnxn cjFromCi() function
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2018-12-21
Kevin Boyd
Free global_stat at end of do_md
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2018-12-21
Kevin Boyd
Call wallcycle counter cleanup function
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2018-12-21
Kevin Boyd
Fix leak in legacymdrunoptions
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2018-12-21
Kevin Boyd
Fix small leak in forcerec
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2018-12-20
Christian Blau
mdspan - basic accessor policy
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2018-12-20
Christian Blau
mdspan - mapping for right layout
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2018-12-20
David van der...
Removed t_topology from gmx msd
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2018-12-19
Paul Bauer
Merge "Merge release-2019 branch into master"
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2018-12-18
Szilárd Páll
Merge release-2019 branch into master
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2018-12-18
Berk Hess
Use std::vector in LINCS
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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
Kevin Boyd
Fix memory leaks in ns cleanup
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2018-12-17
Kevin Boyd
Fix memory leak at end of do_md
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2018-12-17
Paul Bauer
Copy parallelisation info from old webpage
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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
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
Use more const references in topology code
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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
David van der...
Added new testing code for normal mode analysis.
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2018-12-05
Berk Hess
Add update groups to parallelization docs
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2018-12-04
David van der...
Small update to mdrun tests.
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2018-12-04
Christian Blau
mdspan - extents of multidimensional arrays.
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2018-12-04
David van der...
Removed gmx morph
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2018-12-04
David van der...
Removed gmx dyndom
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2018-12-04
David van der...
Removed gmx anadock
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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
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
Mark Abraham
Merge "Merge branch 'release-2019'"
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2018-11-22
Christian Blau
mdspan - basic infrastructure
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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
David van der...
Merge branch 'release-2019'
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2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-20
M. Eric Irrgang
Bump gmxapi version number for 2020 development cycle.
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2018-11-20
Mark Abraham
Partial revert of "Fix inefficient shell minimization"
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2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
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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
Roland Schulz
Merge release-2019 into master
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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
Convert unhelpful assertion to better documentation.
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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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