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Clean up thread teardown
2019-01-09
Kevin Boyd
Clean up thread teardown
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2019-01-07
Paul Bauer
Reuse Sphinx environment again
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2019-01-02
Kevin Boyd
Free topology in non-DD simulations
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2019-01-02
Mark Abraham
Merge branch release-2019
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2018-12-31
Paul Bauer
Prepare for 2019.1
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2018-12-31
Paul Bauer
GROMACS 2019 release
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2018-12-31
Kevin Boyd
Only report intra-sim communication with multiple ranks
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-31
David van der Spoel
Moved generic simulationdatabase code to testutils.
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2018-12-22
Szilárd Páll
Runtime check of device OpenCL support
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2018-12-21
Szilárd Páll
Make jenkins own-fftw verify use local tarball
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2018-12-19
Jiannan Liu
Missing factor of 2 in cos-acceleration
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2018-12-19
Paul Bauer
Merge "Merge release-2019 branch into master"
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2018-12-17
Kevin Boyd
Fix memory leaks in ns cleanup
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2018-12-17
Paul Bauer
Copy parallelisation info from old webpage
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2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-14
Berk Hess
Fix LINCS triangle constraining with OpenMP
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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
Roland Schulz
Remove unused MdrunComparisonFixture
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2018-12-13
Szilárd Páll
Document the FP exception in cuFFT 7.0
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2018-12-10
Paul Bauer
Disable gmxapi by default
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2018-12-05
Berk Hess
Add update groups to parallelization docs
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2018-12-03
Mark Abraham
Move responsibility for PME reduction to its module
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2018-11-30
Paul Bauer
Recreate flowchart figure
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2018-11-29
Paul Bauer
Fix energy history reading
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2018-11-29
Paul Bauer
Make Imagemagick availability more visible
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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
Paul Bauer
Merge branch release-2018 into release-2019
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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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2018-11-14
Mark Abraham
More warning suppressions for QMMM code
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2018-11-14
M. Eric Irrgang
Note GMXAPI CMake variables and build targets.
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2018-11-13
Paul Bauer
Add cool quote
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2018-11-12
Paul Bauer
Update to prepare for 2018.5 point release
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2018-11-12
Paul Bauer
Version 2018.4
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2018-11-09
Mark Abraham
Disabled FPE checking for non-release builds
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2018-11-06
Paul Bauer
Prepare for beta3
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2018-11-06
Paul Bauer
GROMACS 2019 second beta release
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2018-11-05
Mark Abraham
Remove source file with no content
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2018-11-05
Paul Bauer
Fix non ascii characters in manual references
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2018-11-05
Paul Bauer
Fix formatting issue
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2018-11-02
Mark Abraham
Quiet unused variable warnings
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2018-11-01
M. Eric Irrgang
Fully define symbols in restraintpotential.h
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2018-10-30
Mark Abraham
Updates to docs for OpenCL support
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2018-10-26
Paul Bauer
Fix link formatting in developer manual
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2018-10-26
Paul Bauer
Update user documentation overview
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2018-10-22
Paul Bauer
Prepare for beta 2
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2018-10-22
Paul Bauer
GROMACS 2019 first beta release
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2018-10-18
Paul Bauer
Remove unused files in docs/manual
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2018-10-18
Paul Bauer
Fix segmentation fault in gmx helix
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2018-10-15
M. Eric Irrgang
Preparation for de-duplicating mdrun setup
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2018-10-14
M. Eric Irrgang
Add some "to do"s for MDModules and Impl.
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2018-10-14
Mark Abraham
Fix compiler warnings
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2018-10-11
Mark Abraham
Open mdrun log file only once
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2018-10-10
Paul Bauer
Wrong name for report-methods tool
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2018-10-10
Berk Hess
Move pull output functions to output.cpp
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2018-10-10
Berk Hess
Minor refactoring in bonded threading
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2018-10-04
Berk Hess
Add note to avoid constraints=all-bonds
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2018-10-03
Paul Bauer
Change acceptable precision in minimizer test
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2018-10-03
M. Eric Irrgang
Combine private sections of Mdrunner definition.
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2018-09-27
Berk Hess
Move maxReferenceTemperature() to inputrec
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2018-09-27
Paul Bauer
Add mindist output file check
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2018-09-27
Berk Hess
Improve update group radii
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2018-09-27
Berk Hess
Reorganize RVec scaling functions
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2018-09-26
Berk Hess
Support atom groups in nbnxn_search
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2018-09-21
Pascal Merz
Make CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS require...
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2018-09-20
Paul Bauer
Separate methods to create localtop and t_topology
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2018-09-19
M. Eric Irrgang
Change names of gmxapi::Version functions.
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2018-09-19
Mark Abraham
Fix bug with state natoms in membed
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2018-09-14
Paul Bauer
Remove LaTeX file writing from gmx check
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2018-09-13
Mark Abraham
Eliminate main.h
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2018-09-07
Mark Abraham
Separate simulation database used in tests
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2018-09-05
M. Eric Irrgang
Adjust loader path resolution on Mac OS X.
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2018-09-05
Mark Abraham
Be quieter when failing to detect GPUs
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2018-09-05
Paul Bauer
Improve stability of parallel documentation build
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2018-09-03
Paul Bauer
Fix error in documentation build
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2018-09-03
Kevin Boyd
Correct info in Berendsen p-coupling mdp option
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2018-09-03
Roland Schulz
Reduce duplication in gpu_utils
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2018-08-28
Paul Bauer
Fix documentation build without imagemagick
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2018-08-23
Paul Bauer
Update to prepare for 2018.4 point release
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2018-08-23
Paul Bauer
Version 2018.3
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2018-08-22
Mark Abraham
Permit PME on GPUs only for dynamical integrators
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2018-08-21
Berk Hess
Ensure domains are large enough for atom motion
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2018-08-01
Paul Bauer
Fix -skip option for gmx rms
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2018-07-24
Paul Bauer
Change manual section on restarts w/o checkpoint
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2018-06-08
Paul Bauer
Fix gmx solvate with multiple solvent molecule types
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2018-05-30
Paul Bauer
Disallow use of empty box information in solvent files
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2018-04-26
Paul Bauer
Split up topology section in manual
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2018-04-26
Paul Bauer
Split up algorithms manual page
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2018-04-18
Paul Bauer
Remove obsolete variable prec gro file output
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2017-12-19
Paul Bauer
Removed -skip option from gmx energy
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2017-12-11
Paul Bauer
Fewer messages when -cpi file is not present
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2017-12-08
Paul Bauer
Add information regarding xlc compiler
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