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Disable MTS with SD integrator
2020-11-05
Berk Hess
Disable MTS with SD integrator
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2020-11-05
Mark Abraham
Improve issues with CUDA interacting with std flags
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2020-11-03
Alan Gray
Extend halo exchange unit test to GPU codepath
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2020-11-03
Gilles Gouaillardet
timing: try to directly retrieve gmx_cycles_calibrate...
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2020-11-03
Artem Zhmurov
Make the message why GPU bondeds are not available...
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2020-11-03
Paul Bauer
Add Clang CUDA build to CI
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2020-11-02
M. Eric Irrgang
Remove an unnecessary transitive dependency of imported...
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2020-10-30
Paul Bauer
Add missing fix for Clang CUDA
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2020-10-30
Joe Jordan
Introduce nblib versioning
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tree
2020-10-30
Andrey Alekseenko
Rework handling of PATH-like variables in GMXRC.bash/zsh
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2020-10-29
Paul Bauer
Fix CUDA code issues
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2020-10-29
Paul Bauer
Default initialize pull datastructures
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tree
2020-10-28
Berk Hess
Correct AWH initial histogram size
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tree
2020-10-28
Gilles Gouaillardet
options: add the eftCSV OptionFileType
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2020-10-27
Paul Bauer
Mix minor clang-tidy warning in double
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tree
2020-10-27
M. Eric Irrgang
Use the correct CI script for sample_restraint jobs.
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2020-10-27
M. Eric Irrgang
Normalize FindMPI hints.
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2020-10-27
M. Eric Irrgang
Clarify behavior of LegacyMdrunOptions.
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2020-10-26
Roland Schulz
Make install-guide MPI consistent
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2020-10-26
Artem Zhmurov
Clear constraints RMSD values upon domains reset
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2020-10-22
M. Eric Irrgang
Use updated CI pipeline rules for Python package tests.
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2020-10-22
Artem Zhmurov
Fix formatting of the authors list
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2020-10-21
Szilárd Páll
Add missing cycle counting for GPU halo exchange calls
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2020-10-20
M. Eric Irrgang
Update gmxapi version details.
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-20
Szilárd Páll
Allow gcc-9 on Power 9
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2020-10-20
Paul Bauer
Update CI rules for release-2021
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2020-10-20
Paul Bauer
GROMACS 2021 first beta release
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2020-10-20
Paul Bauer
Revert "GROMACS 2021 first beta release"
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2020-10-20
Paul Bauer
GROMACS 2021 first beta release
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2020-10-19
Paul Bauer
Add release highlights
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2020-10-19
Paul Bauer
Revert "Add muparser and CMake handling"
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2020-10-19
Erik Lindahl
New Twitter-based quote
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2020-10-19
Alan Gray
Halo exchange unit test for pre-existing CPU codepath
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2020-10-16
Magnus Lundborg
When loading AWH user data do not convolve the bias...
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2020-10-16
Mark Abraham
Fixes for clang 11
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2020-10-15
Andrey Alekseenko
Increase tolerances for NBlibTest.SpcMethanolForcesAreCorrec...
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2020-10-14
Mark Abraham
Fix bonded tests
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tree
2020-10-14
Andrey Alekseenko
Revert "CUDA nightly fail: Dirty hack"
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2020-10-13
Paul Bauer
Fix missing copyright and release notes
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tree
2020-10-13
Joe Jordan
Fix segfault in pull reading
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2020-10-09
Andrey Alekseenko
api/nblib/tests/integrator.cpp: Minor changes
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2020-10-09
Artem Zhmurov
Cool quote picking can freeze when hardware random...
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2020-10-09
Christian Blau
Remove dysfunctional QMMM interface pt5
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2020-10-09
Paul Bauer
Remove under the hood editing of pdb files
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2020-10-07
Paul Bauer
Fix download location for regressiontests
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2020-10-07
Andrey Alekseenko
mdlib/tests/leapfrog: Make GPU tests more platform...
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2020-10-07
Paul Bauer
Fix SYCL compilation
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-06
Paul Bauer
Prepare for GROMACS 2020.5
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2020-10-05
M. Eric Irrgang
Don't override user provided CMAKE_OSX_DEPLOYMENT_TARGET.
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2020-10-05
Pascal Merz
Fix ForceBuffers compiler warning
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2020-10-02
Mark Abraham
Cleaned up CUDA compilation
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2020-10-02
Paul Bauer
Work-around for RDRAND returning -1 on Ryzen
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2020-10-02
M. Eric Irrgang
Let gmxapi installation record the GROMACS library...
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2020-10-02
Paul Bauer
Remove anonymous namespace in ARM SVE header
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2020-10-02
Mark Abraham
Update GoogleTest to v1.8.1
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2020-10-01
Paul Bauer
Fix post merge acceptance pipeline for release-2020
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2020-10-01
Berk Hess
Move computeSlowForces into stepWork
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2020-09-30
Paul Bauer
Revert "Add new GROMACS logo and use it in the manual."
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2020-09-30
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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2020-09-30
Pascal Merz
Fix #3694
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2020-09-30
Artem Zhmurov
Restore destructor for GpuTest and gmx_hw_info_t
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2020-09-29
Artem Zhmurov
Don't use fah_fsync
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2020-09-29
Artem Zhmurov
Remove two-stage initialization in DeviceStream
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2020-09-29
Alan Gray
Redevelopment of GPU Force Reduction/Buffer Ops
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2020-09-28
Paul Bauer
Change download for regressiontest away from gerrit
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2020-09-28
Giovanni Bussi
Fixed incorrect enum
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2020-09-28
Artem Zhmurov
add detection of CPX 5300 w/ 2FMAs
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2020-09-25
Paul Bauer
Fix bad logic in regressiontest branch selection
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2020-09-24
Paul Bauer
Allow deployment of nightly webpage to server
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2020-09-23
Alan Gray
Add regression tests for gpucomm paths
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2020-09-22
Christian Blau
Nelder-Mead downhill simplex optimisation
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2020-09-21
Pascal Merz
Checkpointdata DD followup
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2020-09-21
Gilles Gouaillardet
simd/impl_none: add missing macros
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2020-09-21
Magnus Lundborg
AWH avoid constructors only differing in parameter...
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2020-09-21
Artem Zhmurov
Do not run PinnedMemoryCheckerTest when there are no...
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2020-09-20
Andrey Alekseenko
Add NVIDIA GPU compatibility check, following issue...
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2020-09-20
Artem Zhmurov
Set active device when the device stream manager is...
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2020-09-20
Artem Zhmurov
Allow using old environment variables, but print deprecation...
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2020-09-18
Berk Hess
Remove cutoff_scheme from t_forcerec and interaction_const_t
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2020-09-17
Artem Zhmurov
Remove the CPU hardware context from the general list...
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2020-09-16
Mark Abraham
Activate AMD OpenCL build in release matrix
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2020-09-16
Paul Bauer
Break off some tests from mdrun tests
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2020-09-16
Christian Blau
Extend user docs on affine transformations for densities
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2020-09-16
Pascal Merz
Implement modular checkpointing
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commitdiff
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2020-09-15
Artem Zhmurov
Use common device context header for OpenCL
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2020-09-15
Paul Bauer
Break off some tests from mdrun tests
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2020-09-15
M. Eric Irrgang
Remove outdated workaround.
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commitdiff
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2020-09-15
Berk Hess
Only extend Ewald table when necessary
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2020-09-15
Erik Lindahl
Enable GMX_GPU=SYCL compiles
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2020-09-15
Paul Bauer
Fix missing include for MSVC build
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2020-09-15
Alan Gray
Pass devFlags into createSimulationWorkload replacing...
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2020-09-14
M. Eric Irrgang
Refine the CMakeLists.txt for MPI gmxapi tests.
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2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
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2020-09-11
Artem Zhmurov
Define stubs for GPU data structures in SYCL to make...
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2020-09-10
Roland Schulz
Fix Visual Studio build
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2020-09-10
Roland Schulz
Simpify CheckpointData
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2020-09-08
Alan Gray
Bug fix in call to deviceStreamManager constructor
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2020-09-08
Pascal Merz
Make legacy energy elements use CheckpointData
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