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alexxy/gromacs.git
2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-11-07
Christian Blau
Stochastic dynamics - document that nsttcouple is ignored
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2019-11-06
Berk Hess
Deprecated sc-r-power=48
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2019-11-06
Erik Lindahl
Work around broken Apple compilers in Mac OS 10.15
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2019-11-05
M. Eric Irrgang
Update googletest location in COPYING.
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2019-11-04
Paul Bauer
Add build for clang-format
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2019-11-04
Paul Bauer
Split up source code formatting scripts
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2019-11-04
M. Eric Irrgang
Update gmxapi Python documentation instructions.
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2019-11-04
Teemu Murtola
Update clang-format config
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2019-11-03
M. Eric Irrgang
Update Sphinx link.
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2019-11-03
M. Eric Irrgang
Fix typos.
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2019-11-03
Szilárd Páll
Improve SimulationWorkload doxygen
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2019-11-01
M. Eric Irrgang
Fix documentation typo.
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2019-11-01
Paul Bauer
Second beta release of GROMACS 2020
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2019-11-01
Christian Blau
Fix cross-correlation calculation instability
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2019-11-01
Szilárd Páll
Rename reference checksum generating target
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2019-11-01
Szilárd Páll
Use "-" in checksum-related version suffix
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2019-11-01
Szilárd Páll
Improve workload data structures' docs
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2019-11-01
Alan Gray
Remove energy step dependence on GPU force buffer ops
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2019-11-01
Berk Hess
Add haveEwaldSurfaceContribution to SimulationWorkload
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2019-11-01
M. Eric Irrgang
Normalize sample_restraint target names.
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2019-11-01
Paul Bauer
Prepare for 2020 beta 2
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2019-11-01
Paul Bauer
Add validation of tarball builds
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2019-10-31
M. Eric Irrgang
Allow validation of the generated CMake toolchain file.
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2019-10-31
Paul Bauer
Use type of explicit size in inmemoryserializer
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2019-10-31
M. Eric Irrgang
Improve uniformity of OS X CMake configuration.
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2019-10-31
M. Eric Irrgang
Restore CMake convenience targets for sample_restraint.
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2019-10-31
Alan Gray
Remove dead code for nbnxm H2D coordinate copy event
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2019-10-31
Alan Gray
Bug fix for event passed to GPU comm features
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2019-10-31
Pascal Merz
Check for contradicting environment variables (modular...
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2019-10-31
Mark Abraham
Tests for valid periodic actions
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2019-10-31
M. Eric Irrgang
Deduplicate gmxapi documentation.
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2019-10-31
Artem Zhmurov
Remove excessive H2D and D2H copies of forces when...
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2019-10-31
Berk Hess
Update GPU update restrictions
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2019-10-30
Pascal Merz
Fix doxygen for modular simulator
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2019-10-30
Jonathan Vincent
Update PME CUDA spread/gather
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2019-10-30
Pascal Merz
Fix modular simulator documentation
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2019-10-30
Berk Hess
Fix walls with GPU update
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2019-10-29
Pascal Merz
Fix compatibility check of modular simulator
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2019-10-29
M. Eric Irrgang
Disable its tests when sample_restraint is not the...
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2019-10-29
M. Eric Irrgang
Decrease the maximum allowed Python version for gmxapi.
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2019-10-29
Artem Zhmurov
Disable GPU update when coordinates swapping is enabled
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2019-10-29
Berk Hess
Add mdrun GPU update documentation
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2019-10-29
Berk Hess
Fix Ewald dipole correction with GPU update
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2019-10-29
Berk Hess
Disable pressure coupling with GPU update
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2019-10-29
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-29
Alan Gray
Explicitly destroy PME-PP GPU communication object
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2019-10-29
Artem Zhmurov
Switch the GPU buffer ops on when update is on GPU
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2019-10-28
Artem Zhmurov
Fix missing coordinate D2H copy with GPU update and...
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2019-10-28
Artem Zhmurov
Add haveCpuLocalForces flag to DomainLifetimeWorkload
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2019-10-28
Szilárd Páll
Extend SimulationWorkload with CPU flags
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2019-10-28
Artem Zhmurov
Allow using update flag
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2019-10-28
M. Eric Irrgang
Update bundled pybind.
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2019-10-27
M. Eric Irrgang
Fix CMake message typo.
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2019-10-27
Pascal Merz
Enable forced rotation for modular simulator
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2019-10-25
M. Eric Irrgang
Improve gmxapi mdrun test.
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2019-10-24
Berk Hess
Add bool useDomainDecomposition in mdrunner
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2019-10-24
Berk Hess
Add gmx_mtop_interaction_count()
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2019-10-24
Berk Hess
Fix initializers in locality.h
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2019-10-23
Berk Hess
Move locality.h from nbnxm to mdtypes
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2019-10-23
Berk Hess
Use gmx::Range in Nbnxm gridding functions
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2019-10-23
M. Eric Irrgang
Suppress some output when sample_restraint is built...
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2019-10-23
ejjordan
Make t_nextnb an implementation detail
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2019-10-23
Artem Zhmurov
Slight improvements to decideWhetherToUseGpuForUpdate...
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2019-10-23
Berk Hess
Fix illegal memory access in FE calculations
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2019-10-23
Berk Hess
Expand documentation for nbnxn_put_on_grid()
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2019-10-23
Pascal Merz
Correct for skewed box before domain decomposition...
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2019-10-23
Alan Gray
Enable GPU Peer Access in GPU Utilities
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2019-10-23
Pascal Merz
Fix log writing (modular simulator)
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2019-10-23
Pascal Merz
Adapt enum to style convention (modular simulator)
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2019-10-23
Pascal Merz
Small improvement to EnergyElement (modular simulator)
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2019-10-22
Artem Zhmurov
Remove unnecessary CUDA stream synchronization calls
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2019-10-22
Pascal Merz
Fix stop condition handling (modular simulator)
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2019-10-22
Pascal Merz
Fix signal propagation (modular simulator)
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2019-10-22
ejjordan
Remove unused functions from gmxpreprocess
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2019-10-22
Artem Zhmurov
Rename havePositionRestraints(...) to haveRestraints...
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2019-10-22
Berk Hess
Require -ei for essential dynamics
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2019-10-22
Christian Blau
Fix nst in density-fitting module
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2019-10-22
Pascal Merz
Fix DomDec step (modular simulator)
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2019-10-22
Pascal Merz
Fix PmeLoadBalanceHelper initialization (modular simulator)
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2019-10-22
ejjordan
Remove unused function generate_excls and make clean_ex...
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2019-10-21
Szilárd Páll
Remove unsupported configs from the gpuupdate matrix
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2019-10-21
Szilárd Páll
Override GMX_GPU_DD_COMMS if nonbondeds are off
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2019-10-21
Artem Zhmurov
Update the copyright message
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2019-10-21
Artem Zhmurov
Add environment variable that changes the meaning of...
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2019-10-21
Alan Gray
GPU Coordinate PME/PP Communications
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2019-10-21
M. Eric Irrgang
Add trajectory output to mdrun operation.
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2019-10-18
Alan Gray
GPU Receive for PME/PP GPU Force Communications
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2019-10-18
Szilárd Páll
Add strict assertions on x synchronizer in PME
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2019-10-18
Christian Blau
Manual entry and .mdp option for adaptive force scaling
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2019-10-18
Szilárd Páll
Fix genion clang-8 warning
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2019-10-18
Christian Blau
genion: prohibit ion placement close to non-solvent
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2019-10-18
Paul Bauer
Use clang-tidy-8
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2019-10-18
Artem Zhmurov
Remove excessive H2D and D2H coordinates copies when...
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2019-10-18
Berk Hess
Update grompp cutoff-scheme warnings
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2019-10-18
Christian Blau
Basic refactoring genion and adding test
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2019-10-18
Artem Zhmurov
Remove excessive H2D and D2H copies of velocities when...
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2019-10-18
Christian Blau
Adaptive force scaling for densityfitting
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2019-10-17
Szilárd Páll
Fix clang-tidy warnings in gpuhaloexchange_impl.cuh
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