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alexxy/gromacs.git
2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
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2020-02-25
Szilárd Páll
Improve GPU update tasks assignment consistency
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2020-02-25
Paul Bauer
Avoid integer overflow in dispersion correction
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2020-02-25
Christian Blau
Document density-fit cross-correlation in .mdp options
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2020-02-25
Paul Bauer
Revert "Expose vsite counting"
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2020-02-24
Paul Bauer
Fix clang-6 image template
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2020-02-21
Pascal Merz
Use legacy code path for NMR restraints (modular simulator)
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2020-02-21
Pascal Merz
Correct for skewed box in non-DD modular simulator
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2020-02-21
Berk Hess
Add fatal error when multisim runs sharing state have...
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2020-02-21
M. Eric Irrgang
Simplify GitLab CI Dockerfiles.
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2020-02-20
David van der...
Fixed bug in orires code that was checking too strict.
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2020-02-18
David van der...
Fixed typo in GMXRC.csh.cmakein
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2020-02-15
Szilárd Páll
Fix gpuudpate and gpucomm matrix docs
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2020-02-14
Pascal Merz
Expand test coverage of exact continuation tests
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2020-02-14
Pascal Merz
Fix reading of checkpoints with Parrinello-Rahman ...
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2020-02-14
Pascal Merz
Fix Parrinello-Rahman scaling on initial step (modular...
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2020-02-14
Pascal Merz
Move modular simulator decision before checkpoint loading
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2020-02-13
Pascal Merz
Fix checkNumberOfBondedInteractions bug
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2020-02-13
Pascal Merz
Expose vsite counting
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2020-02-11
Szilárd Páll
Fix incorrect GPU update task assignment fallback
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2020-02-10
Szilárd Páll
Avoid dev flags in triggering gpuupdate nightly matrix
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2020-02-10
Szilárd Páll
Avoid (re)initializing GPU update without DD
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2020-02-05
Alan Gray
Bug fix to avoid passing null object into cudaDestroyTe...
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2020-02-04
Berk Hess
Actually fix PME forces with FE without perturbed q/LJ
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2020-01-29
Paul Bauer
Workaround for Gitlab archive size
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2020-01-24
Szilárd Páll
Fix deadlock in PP-PME balancing startup delay
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2020-01-24
Paul Bauer
Use utf-8 for python file reading
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2020-01-23
Berk Hess
Fix DD rank count prime check
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2020-01-23
Artem Zhmurov
Fix a couple of commas in cool quotes
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2020-01-23
Gaurav Garg
Fix PME checks in GPU update assignment decision
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2020-01-22
Berk Hess
Fix illegal memory access in PME communication
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2020-01-22
Berk Hess
Clarify COMM/posres grompp note
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2020-01-21
Paul Bauer
Fix documentation error with doxygen >1.8.16
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2020-01-17
Paul Bauer
Actually fix Gitlab doc build
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2020-01-17
Paul Bauer
Fix bad link in developer docs
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2020-01-17
Berk Hess
Add check for shells and GPU update
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2020-01-16
Berk Hess
Correct fixed redmine issue id from 3297 to 3296
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2020-01-16
Szilárd Páll
Fix PME run mode without PME
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2020-01-16
Paul Bauer
Fix nightly build failure on Gitlab
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2020-01-15
Berk Hess
Fix multisim with parallel simulation
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2020-01-13
Artem Zhmurov
Report if update is running on the GPU or on the CPU
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2020-01-13
Paul Bauer
Revert "Exclude build-system files from CPack"
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2020-01-13
Christoph Junghans
gmxManageMPI.cmake: convert MPI FLAGS to lists
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2020-01-10
Szilárd Páll
Improve mdrun performance user guide
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2020-01-07
Roland Schulz
Workaround for ICC 19u5 and 20initial
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2020-01-07
Roland Schulz
Add support for ICC NextGen with MKL
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2020-01-03
M. Eric Irrgang
Remove transitional links for online gmxapi Python...
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2020-01-01
Paul Bauer
Prepare for 2020.1
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2020-01-01
Paul Bauer
GROMACS 2020 release
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2020-01-01
Paul Bauer
Revert "GROMACS 2020 release"
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2020-01-01
Paul Bauer
GROMACS 2020 release
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2020-01-01
Erik Lindahl
Add link to paper explaining GROMOS twin-range issues.
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2019-12-31
Mark Abraham
Avoid 386 O3 codegen bug even more
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2019-12-31
Artem Zhmurov
Inform user why forcing GPU update is not possible
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2019-12-31
Artem Zhmurov
Add description of GMX_FORCE_UPDATE_DEFAULT_GPU dev...
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2019-12-31
Artem Zhmurov
Fix gpuupdate matrix
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2019-12-30
Mark Abraham
Tests that verify serializer behaviours
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2019-12-30
Mark Abraham
Remove use of tuple in LINCS code for GPU implementation
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2019-12-30
Paul Bauer
Fix build error with wrong name from cached cmake file
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2019-12-29
Erik Lindahl
Write TPR body as opaque XDR data in big-endian format
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2019-12-28
Artem Zhmurov
Change the behavior of the GPU update UI
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2019-12-28
M. Eric Irrgang
Resolve CMake ambiguities for gmxapi Python package...
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2019-12-28
Paul Bauer
Change releng to give information about Gitlab
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2019-12-28
Paul Bauer
Extend information for GPU update
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2019-12-28
Paul Bauer
Exclude build-system files from CPack
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2019-12-28
Mark Abraham
Merge "Merge origin/release-2019 into release-2020...
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2019-12-28
Paul Bauer
Remove membed from features
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2019-12-28
Paul Bauer
Deprecate support for Armv7
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2019-12-27
Artem Zhmurov
Add a note to the log file when -update gpu was set...
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2019-12-27
Paul Bauer
Add copyright check and improve cache usage
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-27
Artem Zhmurov
Clean bad auto-format in decidegpuusage doxygen comments
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2019-12-27
M. Eric Irrgang
Update intersphinx configuration.
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2019-12-26
M. Eric Irrgang
Set Sphinx default role.
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2019-12-26
M. Eric Irrgang
Fix external web link.
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2019-12-26
M. Eric Irrgang
Clean up Sphinx interpreted text in the default role.
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2019-12-23
Paul Bauer
Add files for Gitlab CI
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2019-12-23
Paul Bauer
Prepare for GROMACS 2019.6
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2019-12-23
Paul Bauer
GROMACS version 2019.5
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2019-12-23
Paul Bauer
Revert "Fix that tests intended for multiple ranks...
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2019-12-20
Alan Gray
Add user guide doc for GPU buffer ops and comms env...
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2019-12-20
Paul Bauer
Fix wrong header in release notes
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2019-12-20
Christian Blau
Remove problematic output of gmx angle
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2019-12-20
Paul Bauer
GROMACS 2020 release candidate
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2019-12-20
Szilárd Páll
Enable buffer ops when GMX_GPU_DD_COMMS is set
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2019-12-19
Paul Bauer
Fix regressiontests failing with ctest
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2019-12-19
Alan Gray
Release note for GPU direct communications
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2019-12-19
Alan Gray
Fix PME tuning issue when PME-PP communications are...
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2019-12-19
Szilárd Páll
PP-PME load balancing improvements
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2019-12-19
M. Eric Irrgang
Add issue tracking for deprecations.
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2019-12-19
Berk Hess
Fix mdrun appending invalidating energy files
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2019-12-18
Alan Gray
Fix conditional on assertion for combining GPU Update...
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2019-12-18
Szilárd Páll
Allow x D2H to overlap with GPU force compute
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2019-12-18
M. Eric Irrgang
Update reference to uncrustify and clang-format.
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2019-12-18
Berk Hess
Change grompp decoupling SD warning to note
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2019-12-18
Paul Bauer
Add ability to set OMP and tMPI thread for ctest
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2019-12-18
Paul Bauer
Ignore build host for CI builds
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2019-12-17
Berk Hess
Add note for COM removal with position restraints
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2019-12-17
Artem Zhmurov
Clean-up buffer-ops CUDA kernels
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