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alexxy/gromacs.git
2018-02-08
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-08
Berk Hess
Allow bonds with distance=0
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2018-02-06
Aleksei Iupinov
Zero unused values to silence the warning
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2018-02-06
Mark Abraham
Prevent log file energy average printing dividing by...
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2018-02-06
Mark Abraham
Use isfinite unambiguously
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2018-02-06
Aleksei Iupinov
Only setup Ewald in the generic group kernel if it...
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2018-02-05
Berk Hess
Set cutoff modifiers in forcerec
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2018-02-05
Berk Hess
Fix assertion failure in TPI
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2018-01-24
Mark Abraham
Move Windows icc config to post-submit testing
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2018-01-19
Roland Schulz
AVX512 GCC 5.3 work-around
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2018-01-18
Roland Schulz
Remove incorrect release-note entry
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2018-01-18
Berk Hess
Fix COMM removal on part of the system
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2018-01-18
Berk Hess
Add check in grompp to avoid assertion failure
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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
Remove tumbling ice-cube warning with SD
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2018-01-16
Berk Hess
Avoid mdrun echoing "No option -multi"
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2018-01-12
Szilárd Páll
Call GPU profiler reset on separate PME ranks
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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
Berk Hess
Reword CPU/GPU imbalance notes
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2018-01-09
Mark Abraham
Deactivate autoselect of PME on GPU on separate rank
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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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2018-01-08
Berk Hess
Fix triclinic domain decomposition bug
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2018-01-08
Carsten Kutzner
Fix a few typos in SIMD documentation
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2018-01-05
Erik Lindahl
Test that nvcc/host compiler combo works
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2018-01-05
Erik Lindahl
Make TNG writing work with multiple identical steps
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2018-01-05
Erik Lindahl
Add AVX_512 and KNC symbols to FFTW SIMD test
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2018-01-05
Mark Abraham
Remove FindCUDA from source tarball
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2018-01-04
Erik Lindahl
Improve frame time/step handling in trjconv
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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 trjconv for tdump<frame timestep
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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
Fix complexity for large exclusion orders
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2018-01-03
Mark Abraham
Fix duplicate warning
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2018-01-03
Erik Lindahl
Don't allow multiple energy groups for GPU runs
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2018-01-03
Erik Lindahl
Remove duplications in GMXLIB search paths
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2018-01-03
Erik Lindahl
Avoid FTZ triggering simd test failures
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2018-01-02
Erik Lindahl
Document required position restraint files
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2018-01-02
Erik Lindahl
Allow empty lines in hdb files
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2018-01-02
Erik Lindahl
Fix OpenCL compiles on Mac OS
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2018-01-02
Mark Abraham
Fix membed by calling the proper mtop finalization...
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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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2018-01-01
Erik Lindahl
Fix gmx density for non-mass calculations
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2018-01-01
Erik Lindahl
Clarify XTC error message
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2017-12-30
Mark Abraham
First release candidate for version 2018
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2017-12-29
Mark Abraham
Separate canDetectGpus and findGpus futher, and fix...
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2017-12-28
Roland Schulz
Replace GMX_ALIGNED with alignas and SIMD alignment...
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2017-12-27
Mark Abraham
Silence POWER8 compiler warnings
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2017-12-26
Roland Schulz
Fix quote
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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
Mark Abraham
Version 5.1.5
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2017-12-21
Roland Schulz
Update checks for BuildOwnFFT
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2017-12-20
Aleksei Iupinov
Set GMX_GPU_AUTO to FALSE with GMX_GPU defined
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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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2017-12-20
Aleksei Iupinov
Remove potentially wrong "per user request" note from...
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2017-12-19
Berk Hess
Make acceleration correction VCM mode work
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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
Fix typo introduced in b1b1163a245
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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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2017-12-15
Roland Schulz
Remove incorrect/misleading OpenMP message
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2017-12-15
Roland Schulz
Revert "Use table Ewald for Skylake"
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2017-12-15
Mark Abraham
Make OpenCL implementation of gpu_utils tests conform
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2017-12-14
Mark Abraham
Avoid confusing message at end of non-dynamical runs
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2017-12-14
Mark Abraham
Fix return values of frame-reading functions
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2017-12-14
Berk Hess
Require -ntmpi with setting -ntomp with GPUs
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2017-12-14
Mark Abraham
Make AVX-512 CMake detction work
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