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Merge branch release-2016 into release-2018
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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2018-03-19
Mark Abraham
Fix VSX SIMD with gcc 8
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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
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
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
Szilárd Páll
Fix clang 6.0 with CUDA 9.0
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2018-03-09
Berk Hess
Correct pdb2gmx -missing option
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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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2018-02-27
Mark Abraham
Fix GPU utils test
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2018-02-26
Mark Abraham
Permit define .mdp field to assign values
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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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2018-02-16
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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2018-02-16
Berk Hess
Correct multisim MPI barrier
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2018-02-16
Mark Abraham
Version 2016.5
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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
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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2018-02-08
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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2018-02-08
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-06
Mark Abraham
Prevent log file energy average printing dividing by...
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2018-01-24
Mark Abraham
Move Windows icc config to post-submit testing
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2018-01-18
Berk Hess
Fix COMM removal on part of the system
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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
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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2018-01-11
Mark Abraham
Announce in user log files that features are deprecated.
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2018-01-11
Roland Schulz
Fix GMX_ENABLE_AVX512_TESTS being internal
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2018-01-10
Mark Abraham
Fix automated GPU ID assignment
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2018-01-10
Szilárd Páll
User guide updates to GPU section
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2018-01-10
Szilárd Páll
Release notes tweaks
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2018-01-10
Mark Abraham
Add release notes to source repo
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2018-01-10
Erik Lindahl
Improve pdb2gmx for nonstandard residue types
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2018-01-10
Szilárd Páll
Install guide updates
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2018-01-10
Szilárd Páll
Environment variable docs maintenance
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2018-01-10
Aleksei Iupinov
Do not print PME counter breakdown if it's empty
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2018-01-10
Mark Abraham
Handle erroneous command line args better
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2018-01-10
Erik Lindahl
Clarified gmx rmsf documentation
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2018-01-09
Mark Abraham
Clean up user guide for release
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2018-01-09
Mark Abraham
Merge branch release-2016 into release-2018
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2018-01-09
Berk Hess
Do not turn on DLB at replica exchange
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2018-01-04
Erik Lindahl
Implement changes for CMake policy 0068
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2018-01-04
Mark Abraham
Add test config of GPU build on slave without GPU
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2018-01-04
Paul Bauer
Fix gmx msd when using COM removal and molecules
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2018-01-03
Erik Lindahl
Fix index error in gmx chi
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2018-01-03
Paul Bauer
Correct dihedral restraint section in Manual
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2018-01-03
Erik Lindahl
Avoid FTZ triggering simd test failures
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2018-01-02
Erik Lindahl
Fix OpenCL compiles on Mac OS
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2018-01-02
Erik Lindahl
Improve manual from comments by Gang Liu
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2018-01-02
Erik Lindahl
Make it explicit that time units apply to begin/end...
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2018-01-02
Erik Lindahl
Don't require matching names between rtp and tdb files
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2018-01-02
Erik Lindahl
Don't write reference pull group 0 to log
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2017-12-30
Mark Abraham
First release candidate for version 2018
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2017-12-26
Erik Lindahl
Fix builds on ARM & clarify (ARM) GPU support
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2017-12-22
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-21
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-12-21
Mark Abraham
Bump minor version for theoretical new release
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2017-12-21
Pascal Merz
Documentation and fixes for physical validation
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2017-12-21
Mark Abraham
Update double-precision test configurations
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2017-12-21
Roland Schulz
Update checks for BuildOwnFFT
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2017-12-20
Mark Abraham
Use new defaultRealTolerance() to stabilise some tests
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2017-12-20
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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2017-12-20
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-19
Mark Abraham
Third beta release of 2018
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2017-12-19
Mark Abraham
Fix table tests and improve table construction
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2017-12-19
Berk Hess
Make oversubscription warning consistent
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2017-12-19
Carsten Kutzner
Fix electric field .mdp documentation
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2017-12-19
Erik Lindahl
Use reduced default tolerances for tpx comparison
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2017-12-18
Roland Schulz
Fix cmake error with emacs lock files in place
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2017-12-17
Roland Schulz
Change avx_128_fma build to double
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2017-12-17
Roland Schulz
Support Simd4N for SimdRealWidth<4
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2017-12-14
Erik Lindahl
Fix PBC error in gmx_spatial
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2017-12-14
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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2017-12-12
Erik Lindahl
Disallow ascii formats for gmx trjcat
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2017-12-12
Mark Abraham
Improve grompp missing-parameters error message
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2017-12-12
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-11
Mark Abraham
Second beta release of 2018
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2017-12-11
Erik Lindahl
Remove duplicated lines from OPLS ffbonded.itp
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2017-12-11
Roland Schulz
Replace intrinsic with inline asm for AVX512 unit test
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2017-12-11
Erik Lindahl
Don't warn about NVML clocks that are at max
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2017-12-11
Berk Hess
Add grompp note for PR pcouple + position restraints
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2017-12-10
Erik Lindahl
Revert "Disable default-on NVML support in CMake"
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2017-12-07
Erik Lindahl
Added cool quote from Viveca's defense
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2017-12-07
Roland Schulz
Fix AWH test accuracy
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2017-12-07
Berk Hess
Choose faster nbnxn SIMD kernels on AMD Zen
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2017-12-07
Roland Schulz
Fix exp test for ICC in double
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