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Merge branch release-2018
2018-03-28
Mark Abraham
Merge branch release-2018
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2018-03-27
Mark Abraham
More gcc-8 fixes for POWER
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2018-03-21
David van der Spoel
Renamed entropy.* to thermochemistry.*
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2018-03-21
Mark Abraham
Version 2018.1
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2018-03-21
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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2018-03-21
Mark Abraham
Update release notes for 2018.1
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2018-03-20
Mark Abraham
Merge branch release-2016 into release-2018
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2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
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2018-03-20
Berk Hess
Disallow single simulation with multisim
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2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
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2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
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2018-03-20
Mark Abraham
Add helper function to make a vector from an ArrayRef
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2018-03-19
Mark Abraham
Fix VSX SIMD with gcc 8
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2018-03-16
Paul Bauer
Only free topology when allocated
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2018-03-16
Berk Hess
Correct PMF sign error in AWH bias sharing
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2018-03-14
Berk Hess
Improve inter-simulation signaling
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2018-03-14
Mark Abraham
Make a persistent physical node communicator
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2018-03-14
Berk Hess
Fix mdrun signalling with AWH bias sharing
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2018-03-13
Berk Hess
Add AWH fixes to release notes
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2018-03-13
Szilárd Páll
Require OpenCL 1.2
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2018-03-13
Berk Hess
Fix AWH ensemble checkpointing
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2018-03-13
Berk Hess
Fix AWH deconvolution when sharing a bias
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2018-03-13
Mark Abraham
Introduce constrain_shake
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2018-03-13
Szilárd Páll
Fix clang 6.0 with CUDA 9.0
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2018-03-13
Mark Abraham
Merge "Merge branch release-2018"
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2018-03-09
Berk Hess
Correct pdb2gmx -missing option
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2018-03-06
Berk Hess
Convert t_filenm to C++
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2018-03-06
Mark Abraham
Merge branch release-2018
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2018-03-06
Mark Abraham
Fixed dvdlambda for SHAKE + FE
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2018-03-05
Szilárd Páll
Add to the contributor section
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2018-03-01
Berk Hess
Detect AMD SMT topology
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2018-02-28
Mark Abraham
Moved and removed constraint code
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2018-02-28
Mark Abraham
Reorganized constraint code
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2018-02-27
Mark Abraham
Fix GPU utils test
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2018-02-26
Paul Bauer
Change TNG file opening
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2018-02-26
Mark Abraham
Permit define .mdp field to assign values
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2018-02-26
Aleksei Iupinov
Advice users on infinite output of TPI
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2018-02-26
Mark Abraham
Organize for recording 2016-era release notes and add...
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2018-02-23
Berk Hess
Fix md integrator with Nose-Hoover coupling
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2018-02-21
Mark Abraham
Enhanced docs of pimpl pointer helper
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2018-02-16
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-16
Mark Abraham
Bumped patch version for next release
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commitdiff
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2018-02-16
Berk Hess
Correct multisim MPI barrier
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commitdiff
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2018-02-16
Mark Abraham
Merge branch release-2018 into master
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2018-02-16
Mark Abraham
Version 2016.5
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2018-02-15
Mark Abraham
Use struct for checkpoint header contents
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2018-02-15
Aleksei Iupinov
Update FFTW build to 3.3.7
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2018-02-14
Mark Abraham
Remove read_checkpoint_state
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2018-02-14
Berk Hess
Remove support for tpx version before 58/gmx4.0
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2018-02-14
Mark Abraham
Use std::vector for checkpoint outputfiles
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2018-02-14
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-14
Berk Hess
Fix range bug in add_selection_groups in tngio.cpp
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2018-02-14
Aleksei Iupinov
Replace the remaining EXPECT_DEATH with EXPECT_DEATH_IF_SUPP...
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2018-02-14
Aleksei Iupinov
Add DeviceBuffer as a typedef for cl_mem/device ponter
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2018-02-14
Szilárd Páll
Remove barriers preventing texture reference races
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2018-02-14
Berk Hess
Fix grompp net charge check
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2018-02-14
Berk Hess
Fix grompp net charge check
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2018-02-14
Mark Abraham
Prepare release notes for 2018.1
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2018-02-13
Mark Abraham
Use death test only when supported
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2018-02-13
Mark Abraham
Separate multisim from commrec
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2018-02-12
Mark Abraham
Analyse threads on node before setting affinities
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2018-02-12
Mark Abraham
Fix reading old force field files
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2018-02-09
Mark Abraham
Merge branch release-2018
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commitdiff
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2018-02-08
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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commitdiff
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2018-02-08
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-08
Aleksei Iupinov
Enable debug FP exceptions without TPI, not with TPI
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2018-02-08
Mark Abraham
Merge "Merge branch 'release-2018' into master"
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2018-02-06
Mark Abraham
Prevent log file energy average printing dividing by...
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2018-02-02
Aleksei Iupinov
Don't print impossible CUDA version numbers in absence...
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2018-02-01
Paul Bauer
Add information for n2t file format
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2018-01-27
Mark Abraham
Remove unused declaration
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2018-01-25
Mark Abraham
Remove unused fields of t_commrec
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2018-01-25
Mark Abraham
Reduced includes of common headers in headers
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2018-01-25
Mark Abraham
Removed mdrun -multi
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2018-01-24
Mark Abraham
Change multi-sim tests to use -multidir
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2018-01-24
Mark Abraham
Remove gmx_inline
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2018-01-24
Mark Abraham
Teach include sorter to ignore cmake-test files
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2018-01-24
Mark Abraham
Move Windows icc config to post-submit testing
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2018-01-24
Mark Abraham
Replace gmx_bool with bool in bitmask functions
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2018-01-23
Mark Abraham
Remove support for implicit solvation
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2018-01-23
Mark Abraham
Remove topology support for implicit solvation
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2018-01-23
Aleksei Iupinov
Test PME CPU/GPU with walls and box scaling
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2018-01-23
Aleksei Iupinov
Wrap the PME testing loop in a method for extensibility
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2018-01-23
Mark Abraham
Preliminary cleanup before removing ifdef cplusplus
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2018-01-19
Aleksei Iupinov
Add a death test for the duplicate inputrec keys checking
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2018-01-19
Mark Abraham
Merge "Merge branch 'release-2018' into master"
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2018-01-19
Aleksei Iupinov
Rename class BiasReader to struct BiasOutputSetup
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2018-01-19
Mark Abraham
Add dev-guide docs for automatic update of regressiontests
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2018-01-19
Aleksei Iupinov
Make the reference data variables local in GetIrTest
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2018-01-19
Mark Abraham
Fixes for issues found by clang 6
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2018-01-18
Mark Abraham
Remove support for BlueGene
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2018-01-18
Berk Hess
Fix COMM removal on part of the system
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2018-01-18
Paul Bauer
Add contribution information to webpage
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2018-01-17
Aleksei Iupinov
Fix box scaling in PME mixed mode
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2018-01-17
Berk Hess
Re-enable GPU with walls and 1 energy group
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2018-01-16
Mark Abraham
Merge "Merge release-2018 into master"
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2018-01-16
Roland Schulz
Merge release-2018 into master
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2018-01-16
Berk Hess
Avoid mdrun echoing "No option -multi"
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2018-01-11
Mark Abraham
Bumped version for next patch release
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2018-01-11
Mark Abraham
Version 2018
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