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Revert "Eliminate mdlib/mdrun.h"
2019-03-06
Mark Abraham
Revert "Eliminate mdlib/mdrun.h"
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2019-03-06
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-06
Mark Abraham
Minor modernization in gmx_dump
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2019-03-05
Mark Abraham
Make pdb2gmx tests run in Jenkins
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-03-02
Mark Abraham
Remove defunct mdrun options
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2019-02-27
Mark Abraham
Keep niche CMake variables as advanced
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2019-02-27
Mark Abraham
Remove minor broken functionality in gmx bar
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2019-02-26
Mark Abraham
Add new line to trjconv notice to users
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2019-02-25
Mark Abraham
Move code out of sim_util.cpp
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2019-02-25
Mark Abraham
De-duplicate gmx_tmpnam and gmx_fopen_temporary
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2019-02-15
Mark Abraham
Improved diagnostics when PME cannot run on GPUs
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2019-02-14
Mark Abraham
Fix use of selections referring to index groups
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2019-02-14
Mark Abraham
Revert changes to implementation of insert-molecules...
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2019-02-13
Mark Abraham
Improved electric-field docs
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2019-02-13
Mark Abraham
Make EnergyOutput wrapper class
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2019-02-13
Mark Abraham
Reduce coupling to paddedvector.h
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2019-02-12
Mark Abraham
Quiet clang warning
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2019-02-12
Mark Abraham
Remove gmx::Regex
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2019-02-08
Mark Abraham
Fix Intel compiler warning
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2019-02-08
Mark Abraham
Remove copy_energy from energy-writing steps
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2019-02-08
Mark Abraham
Reform energy output tests
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2019-02-04
Mark Abraham
Remove SIMD support from group scheme
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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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2019-01-28
Mark Abraham
Bump CUDA requirement to 9.0
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2019-01-25
Mark Abraham
Require clang 3.6
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2019-01-25
Mark Abraham
Fix post-submit build
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2019-01-25
Mark Abraham
Unify regex implementation
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2019-01-25
Mark Abraham
Bump required gcc compiler to 5.1
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2019-01-25
Mark Abraham
Use native cmake C++11 support
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2019-01-22
Mark Abraham
Remove init_md and improve init_em
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2019-01-21
Mark Abraham
Clean up initialize_lambdas
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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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2019-01-18
Mark Abraham
Remove ctest section called simple
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2019-01-16
Mark Abraham
Migrate test configuration off bs_mac
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2019-01-16
Mark Abraham
Remove several unnecessary things
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2019-01-15
Mark Abraham
Reverted standard ExternalProject for FFTW download
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2019-01-14
Mark Abraham
Improve portability of PME on GPU code
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2019-01-14
Mark Abraham
Remove ctest section called kernel
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2019-01-14
Mark Abraham
Migrate TPI testing to Verlet scheme
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2019-01-13
Mark Abraham
Improve use of gmxpreprocess headers
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2019-01-11
Mark Abraham
Use enum class for grompp directives
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2019-01-11
Mark Abraham
Fix typo in release notes
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2019-01-11
Mark Abraham
Add helper functionality for safer enumerations
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2019-01-10
Mark Abraham
Add more checks for division by zero
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2019-01-10
Mark Abraham
Add more checks for division by zero
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2019-01-09
Mark Abraham
Fix eioNames
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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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2019-01-07
Mark Abraham
Finish removing group-scheme all-vs-all support
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2019-01-02
Mark Abraham
Merge branch release-2019
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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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2018-11-22
Mark Abraham
Merge "Merge branch 'release-2019'"
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2018-11-20
Mark Abraham
Partial revert of "Fix inefficient shell minimization"
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2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
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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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2018-10-22
Mark Abraham
Fix clang CUDA warnings
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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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