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GPU codepath cycle counting fixes
[alexxy/gromacs.git]
/
docs
/
2020-11-09
Joe Jordan
Add backend for nblib listed forces API
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commitdiff
2020-11-09
Paul Bauer
Use images from GitLab docker repository
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commitdiff
2020-11-09
Berk Hess
Move implementation to cpp file
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commitdiff
2020-11-05
Paul Bauer
Allow pdb2gmx to handle cyclic molecules
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commitdiff
2020-11-05
Berk Hess
Disable MTS with SD integrator
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commitdiff
2020-11-04
Alan Gray
Allow GPU update without GPU DD
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commitdiff
2020-11-04
Joe Jordan
NBLIB listed forces API update
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commitdiff
2020-10-28
Berk Hess
Correct AWH initial histogram size
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commitdiff
2020-10-27
M. Eric Irrgang
Update image names in job definitions.
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commitdiff
2020-10-26
Roland Schulz
Make install-guide MPI consistent
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commitdiff
2020-10-24
Paul Bauer
Disallow OpenMP on Windows in CI
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commitdiff
2020-10-23
M. Eric Irrgang
Update Docker image build scripts.
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-10-19
Paul Bauer
Add release highlights
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commitdiff
2020-10-19
Paul Bauer
Revert "Add muparser and CMake handling"
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commitdiff
2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
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commitdiff
2020-10-14
Andrey Alekseenko
Add static constexpr members to naming style guide
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commitdiff
2020-10-13
Paul Bauer
Fix missing copyright and release notes
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commitdiff
2020-10-09
Berk Hess
Add MTS support for pull and AWH
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commitdiff
2020-10-09
Christian Blau
Remove dysfunctional QMMM interface pt5
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commitdiff
2020-10-09
Paul Bauer
Remove under the hood editing of pdb files
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commitdiff
2020-10-08
M. Eric Irrgang
Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.
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commitdiff
2020-10-07
Paul Bauer
Fix download location for regressiontests
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-10-06
Paul Bauer
Prepare for GROMACS 2020.5
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commitdiff
2020-10-06
Paul Bauer
GROMACS version 2020.4
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commitdiff
2020-10-05
Paul Bauer
Fix debug message location
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commitdiff
2020-10-05
Paul Bauer
Add muparser and CMake handling
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commitdiff
2020-10-05
Berk Hess
Remove incorrect cycle suppression
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commitdiff
2020-10-02
Paul Bauer
Work-around for RDRAND returning -1 on Ryzen
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commitdiff
2020-10-01
Szilárd Páll
Update mdrun-performance.rst
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commitdiff
2020-10-01
Gilles Gouaillardet
docs: add ARM+SVE support to the release notes and...
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commitdiff
2020-10-01
Pascal Merz
Update modular simulator docs
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commitdiff
2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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commitdiff
2020-09-30
Paul Bauer
Update CI on 2020 branch
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commitdiff
2020-09-30
Andrey Alekseenko
Fix Doxygen formula generation
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commitdiff
2020-09-30
Paul Bauer
Revert "Add new GROMACS logo and use it in the manual."
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commitdiff
2020-09-30
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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commitdiff
2020-09-30
Paul Bauer
Add new GROMACS logo and use it in the manual.
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commitdiff
2020-09-29
Paul Bauer
Add post submit rules to CI
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commitdiff
2020-09-29
M. Eric Irrgang
Interface updates allowing client to provide MPI commun...
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commitdiff
2020-09-28
Berk Hess
Fix dispersion correction table generation
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commitdiff
2020-09-28
Joe Jordan
Add initial nblib public API
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commitdiff
2020-09-28
Giovanni Bussi
Fixed incorrect enum
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commitdiff
2020-09-25
Berk Hess
Fix grompp group handling with frozen system
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commitdiff
2020-09-22
Andrey Alekseenko
Draft: Fix compilation
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commitdiff
2020-09-21
Artem Zhmurov
Move the message to the deprEcation-policy file
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commitdiff
2020-09-17
Gilles Gouaillardet
hardware: only check RDTSCP on x86 platforms
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commitdiff
2020-09-17
Artem Zhmurov
Remove the CPU hardware context from the general list...
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commitdiff
2020-09-17
David van der Spoel
Add release notes
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commitdiff
2020-09-16
Christian Blau
Extend user docs on affine transformations for densities
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commitdiff
2020-09-15
Christian Blau
All coordinates in the density-guided-simulation group...
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commitdiff
2020-09-15
Paul Bauer
Fix missing include for MSVC build
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commitdiff
2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
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commitdiff
2020-09-11
Paul Bauer
Force use of Python3 in Doxygen CMakeFiles
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commitdiff
2020-09-10
Gilles Gouaillardet
fix check_assign_interactions_atom()
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commitdiff
2020-09-08
Christian Blau
Allow density-guided simulations to translate structure
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commitdiff
2020-09-08
Paul Bauer
Move densityfitting to its own directory
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commitdiff
2020-09-04
Pascal Merz
Introduce CheckpointData
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commitdiff
2020-09-03
Szilárd Páll
Move mixplaced release notes entry
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commitdiff
2020-09-03
Alan Gray
Fix bug in Lincs GPU setup
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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commitdiff
2020-08-28
Berk Hess
Add SIMD version of harmonic bonds
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commitdiff
2020-08-26
Mark Abraham
Permit build with CUDA 11.0
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commitdiff
2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
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commitdiff
2020-08-17
Mark Abraham
Support oneAPI in gitlab CI
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commitdiff
2020-08-08
Mark Abraham
Fix typo in docs
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commitdiff
2020-08-07
Christian Blau
Fixed the mis-fix
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commitdiff
2020-08-03
M. Eric Irrgang
Minor additions to gmxapi install.rst
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commitdiff
2020-07-31
M. Eric Irrgang
Fix some minor typesetting issues.
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commitdiff
2020-07-31
M. Eric Irrgang
Improve install docs links.
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commitdiff
2020-07-27
Mark Abraham
Fix RDTSCP handling
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commitdiff
2020-07-20
Magnus Lundborg
Two sets of coefficients for Coulomb FEP PME on GPU
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commitdiff
2020-07-15
Pascal Merz
Separate Element from FreeEnergyPerturbationData
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commitdiff
2020-07-14
Pascal Merz
Separate energy data and element
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commitdiff
2020-07-11
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
tree
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commitdiff
2020-07-09
Paul Bauer
Prepare for GROMACS 2020.4
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commitdiff
2020-07-09
Paul Bauer
GROMACS version 2020.3
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commitdiff
2020-07-07
Artem Zhmurov
Make cl_nbparam into a struct
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commitdiff
2020-07-03
Kevin Boyd
Fix segfault in gmx genrestr.
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commitdiff
2020-07-01
Christian Blau
Updated the change management documentation
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commitdiff
2020-06-26
Paul Bauer
Make DSSP default path configurable
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commitdiff
2020-06-24
Berk Hess
Change grompp disres cost to linear
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commitdiff
2020-06-23
Berk Hess
Add virtual site with one constructing atom
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commitdiff
2020-06-22
Berk Hess
Fix tpxio function type update table
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commitdiff
2020-06-22
Berk Hess
Move soft-core parameters to interaction_const_t
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commitdiff
2020-06-17
Erik Lindahl
Simplified uniform GPU selection in CMake
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commitdiff
2020-06-12
Paul Bauer
Fix false initialization values in gmx hbond
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commitdiff
2020-06-11
Erik Lindahl
Replace trivalue options with plain booleans
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commitdiff
2020-06-11
Paul Bauer
Fix false initialization values in gmx hbond
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commitdiff
2020-06-10
Paul Bauer
Proper fix for gmx do_dssp
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commitdiff
2020-06-09
M. Eric Irrgang
Compartmentalize job rules.
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commitdiff
2020-06-05
Paul Bauer
Fix segmentation fault when reading energy terms
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commitdiff
2020-06-05
Berk Hess
Remove COM from SETTLE
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commitdiff
2020-06-05
Artem Zhmurov
Make a error message less confusing
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commitdiff
2020-06-05
Paul Bauer
Fix failing webpage build
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commitdiff
2020-06-04
Artem Zhmurov
Update the release notes
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commitdiff
2020-06-04
Paul Bauer
Add ability to chose regressiontest commit and branch
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commitdiff
2020-06-01
Mark Abraham
Fix atomics configure test
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commitdiff
2020-05-29
Mark Abraham
Make Cygwin build work
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