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Merge remote branch release-2018 into release-2019
2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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2019-01-30
Mark Abraham
Fix release notes issue links
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2019-01-30
Mark Abraham
Fix release notes issue links
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2019-01-28
Mark Abraham
Stop trying to check nvcc on Windows
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2019-01-21
Mark Abraham
Fix trjconv -ndec
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2019-01-18
Mark Abraham
Disabled internal clFFT when using MSVC with OpenCL
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2019-01-18
Mark Abraham
Improve nvcc error reporting
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2019-01-16
Mark Abraham
Migrate test configuration off bs_mac
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2019-01-14
Mark Abraham
Improve portability of PME on GPU code
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2019-01-11
Mark Abraham
Fix typo in release notes
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2019-01-10
Mark Abraham
Add more checks for division by zero
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2019-01-08
Mark Abraham
Fix trjconv -ndec
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2019-01-08
Mark Abraham
Simplify reporting of GPU selection
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2018-12-22
Mark Abraham
Fix unused parameter warning
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2018-12-10
Mark Abraham
Make only mdrun report process ID
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2018-12-09
Mark Abraham
Fix POWER8 and POWER9 build
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2018-12-03
Mark Abraham
Move responsibility for PME reduction to its module
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2018-11-29
Mark Abraham
Removed erronous manual variable handling
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2018-11-28
Mark Abraham
Introduce GpuBonded
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2018-11-26
Mark Abraham
Clean up initial log output
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2018-11-22
Mark Abraham
Introduce PpForceWorkload
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2018-11-20
Mark Abraham
Partial revert of "Fix inefficient shell minimization"
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2018-11-19
Mark Abraham
Fix inefficient shell minimization
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2018-11-15
Mark Abraham
Fix checkpoint restart of tpr with infinite step count
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2018-11-15
Mark Abraham
Relax arbitrary tolerance on rerun test
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2018-11-14
Mark Abraham
Fix OpenCL mdrun from installed path
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2018-11-14
Mark Abraham
More warning suppressions for QMMM code
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2018-11-09
Mark Abraham
Disabled FPE checking for non-release builds
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2018-11-08
Mark Abraham
Pragma warning suppressins for icc+windows
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2018-11-07
Mark Abraham
Suppress clang warnings about QMMM code
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2018-11-05
Mark Abraham
Make PME OpenCL enabled only for AMD devices
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2018-11-05
Mark Abraham
Remove source file with no content
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2018-11-02
Mark Abraham
Quiet unused variable warnings
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2018-11-01
Mark Abraham
Stop using hwloc on old ARM slave
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2018-11-01
Mark Abraham
Disable ccache by default
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2018-10-30
Mark Abraham
Improve ccache implementation
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2018-10-30
Mark Abraham
Rename to GMX_OPENCL_NB_CLUSTER_SIZE
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2018-10-30
Mark Abraham
Updates to docs for OpenCL support
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2018-10-26
Mark Abraham
Merge "Merge branch release-2018 into release-2019...
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2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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2018-10-25
Mark Abraham
Introduce ArrayRefWithPadding
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2018-10-16
Mark Abraham
Eliminated t_ifunc from t_interaction_function
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2018-10-16
Mark Abraham
Task assignment for bonded interactions on CUDA GPUs
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2018-10-16
Mark Abraham
Fix compiler issues
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2018-10-16
Mark Abraham
Removed support for NVIDIA CC 2.x devices (codename...
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2018-10-15
Mark Abraham
Improve robustness of end-to-end testing
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2018-10-15
Mark Abraham
Create ExclusionBlocks
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2018-10-15
Mark Abraham
De-duplicating mdrun setup
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2018-10-14
Mark Abraham
Fix compiler warnings
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2018-10-13
Mark Abraham
Quiet compiler warnings
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2018-10-13
Mark Abraham
Deprecate various functionality in GROMACS 2019
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2018-10-12
Mark Abraham
Exclude gmxapi source files from include sorting
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2018-10-11
Mark Abraham
Fix PaddedVector issues
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2018-10-11
Mark Abraham
Open mdrun log file only once
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2018-10-09
Mark Abraham
Fix DomdecOptions default
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2018-10-08
Mark Abraham
Disable FPE explicitly for TPI force calculation
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2018-10-08
Mark Abraham
Implement PaddedVector
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2018-10-08
Mark Abraham
More updates to test matrix
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2018-10-08
Mark Abraham
Fix make test
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2018-10-07
Mark Abraham
Test with gcc 8 and cuda 10
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2018-10-05
Mark Abraham
Check log and other files differently during appending...
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2018-10-05
Mark Abraham
Change to test TSAN with clang and libomp
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2018-10-04
Mark Abraham
Replace CUDA call deprecated in CUDA 10
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2018-10-04
Mark Abraham
Extract helper functions for preparing for appending
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2018-10-04
Mark Abraham
Simplify EM usage of mdebin
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2018-10-03
Mark Abraham
Use fast returns in md5 computation
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2018-10-03
Mark Abraham
Add end-to-end tests of energy minimization
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2018-10-03
Mark Abraham
Basic modernization of md5 handling
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2018-10-02
Mark Abraham
Reduce mdrun tests using group scheme
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2018-10-01
Mark Abraham
Fix gcc-8 warnings about strings
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2018-10-01
Mark Abraham
Add release notes for removing non-reproducible aspects
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2018-10-01
Mark Abraham
Tests for md5 computation on open files
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2018-09-29
Mark Abraham
Remove NVML support
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2018-09-29
Mark Abraham
Stop ICC ICE
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2018-09-28
Mark Abraham
Use more default initialization of mdrun structs
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2018-09-28
Mark Abraham
Make some symbols in gmxpre-config.h always defined
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2018-09-26
Mark Abraham
Clarify distinct paths for mdrun log file handling
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2018-09-24
Mark Abraham
Fix Doxygen links
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2018-09-23
Mark Abraham
Leak less from gromppp with cmap
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2018-09-20
Mark Abraham
Update to test with clang-7
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2018-09-19
Mark Abraham
Fix bug with state natoms in membed
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2018-09-18
Mark Abraham
Separated partitioning and dlb code within domdec
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2018-09-18
Mark Abraham
Add not_null from GSL
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2018-09-13
Mark Abraham
Eliminate main.h
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2018-09-11
Mark Abraham
Replace C-style library file handling with RAII approaches
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2018-09-11
Mark Abraham
Improve DD logging
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2018-09-11
Mark Abraham
Replace readConformation with TopologyInformation
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2018-09-09
Mark Abraham
Change TopologyInformation implementation
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2018-09-07
Mark Abraham
Fix grompp memory leaks
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2018-09-07
Mark Abraham
Minor fixes to GPU build system
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2018-09-07
Mark Abraham
Separate simulation database used in tests
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2018-09-05
Mark Abraham
Be quieter when failing to detect GPUs
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2018-09-04
Mark Abraham
Clarify initial DD cell choice with pressure coupling
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2018-08-30
Mark Abraham
Update testing matrices for coverage and speed
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2018-08-29
Mark Abraham
Merge branch release-2018
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2018-08-29
Mark Abraham
Move clang-tidy build
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2018-08-28
Mark Abraham
Fix more clang-tidy issues
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2018-08-27
Mark Abraham
Fix use of nullptr
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2018-08-24
Mark Abraham
Fix build without TNG
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2018-08-24
Mark Abraham
Merge branch release-2018
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