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Merge branch release-2016
2017-09-17
Mark Abraham
Merge branch release-2016
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2017-09-15
Mark Abraham
Express intent of matrix release build types explicitly
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2017-09-15
Mark Abraham
Bumped patch version for next release
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2017-09-15
Mark Abraham
Version 2016.4
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2017-09-14
Mark Abraham
Form taskassignment module
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2017-09-14
Mark Abraham
Fix compat module definition
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2017-09-12
Mark Abraham
Merge branch release-2016
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2017-09-07
Mark Abraham
Introduce type-safe GPU emulation variables
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2017-09-07
Mark Abraham
Enable group-scheme SIMD kernels on recent AVX extensions
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2017-09-06
Mark Abraham
Prepare Verlet scheme later in runner
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2017-09-05
Mark Abraham
Fixes for Solaris
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2017-09-05
Mark Abraham
Fix use of GPU information for thread-MPI setup
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2017-09-03
Mark Abraham
Fix compiler flags for using MKL
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2017-09-03
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-08-25
Mark Abraham
Fix flat-bottomed position restraints with multiple...
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2017-08-23
Mark Abraham
Stopped checkpoint influencing parallelism setup
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2017-08-22
Mark Abraham
Run GPU detection even for mdrun -nb cpu
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2017-08-22
Mark Abraham
Fixed thread-MPI with non-default -npme
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2017-08-22
Mark Abraham
Fix missing declaration of GMX_UNUSED_VALUE
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2017-08-22
Mark Abraham
Merge branch release-2016
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2017-08-21
Mark Abraham
Moved increase_nstlist() to nbnxn_tuning.h
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2017-08-21
Mark Abraham
Fix compilation issues with ARM SIMD
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2017-08-17
Mark Abraham
Replace consistency checking with assertion
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2017-08-16
Mark Abraham
Parse user-supplied GPU task assignment only when needed
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2017-08-16
Mark Abraham
Remove duplicate GPU non-usage hint
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2017-08-16
Mark Abraham
Moved logging functionality into GPU usage report
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2017-08-15
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-08-15
Mark Abraham
Fix value of Ewald shift
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2017-08-10
Mark Abraham
Clarify data flow in GPU task assignment
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2017-08-07
Mark Abraham
Fix include dependency for getenv
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2017-08-07
Mark Abraham
Simplified handling of GPU device IDs
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2017-08-06
Mark Abraham
Simplify resource-division efficiency check
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2017-08-06
Mark Abraham
Split printhardware from detecthardware
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2017-08-06
Mark Abraham
Decouple task assignment from task execution
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2017-08-06
Mark Abraham
Removed unused host-side allocation code
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2017-08-04
Mark Abraham
Stop using hwinfo_g for reporting code
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2017-08-03
Mark Abraham
Removed unused include statements
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2017-08-01
Mark Abraham
Introduced Mdrunner high-level class
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2017-07-27
Mark Abraham
Enhance cmake and releng handling of GMX_USE_RDTSCP
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2017-07-24
Mark Abraham
Separated responsibility for consistency checking
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2017-07-24
Mark Abraham
Remove unnecessary GPU checking code
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2017-07-20
Mark Abraham
Cleaned up bUseGpu in runner
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2017-07-20
Mark Abraham
Stop duplicate printing of detected GPUs
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2017-07-20
Mark Abraham
Fix use of GMX_SIMD in own-fftw build
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2017-07-19
Mark Abraham
Made post-submit config to test clang+openmp.
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2017-07-19
Mark Abraham
Improve CMake implementation for GMX_SIMD
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2017-07-18
Mark Abraham
Converted some const pointers into const references...
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2017-07-18
Mark Abraham
Eliminated pick_nbnxn_resources
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2017-07-14
Mark Abraham
Implemented grompp -po for options-style mdp handling
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2017-07-14
Mark Abraham
Clean up cmake build host detection
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2017-07-13
Mark Abraham
Clean up gmx_mdrun()
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2017-07-13
Mark Abraham
Cleaned up mdrunner_start_threads
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2017-07-13
Mark Abraham
More updates to testing matrix
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2017-07-07
Mark Abraham
Refactor error handling in init_gpu
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2017-07-06
Mark Abraham
Simplify gmx_gpu_opt_t
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2017-07-04
Mark Abraham
Clean up pick_nbnxn_resources
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2017-07-01
Mark Abraham
Cleaned up GPU emulation logic
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2017-06-28
Mark Abraham
Cleaned up high-level boolean variable naming
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2017-06-28
Mark Abraham
Fix specification for gcc-6
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2017-06-28
Mark Abraham
Merge branch release-2016
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2017-06-27
Mark Abraham
Minor improvements to test configs
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2017-06-22
Mark Abraham
Consolidated logic for choosing number of thread-MPI...
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2017-06-22
Mark Abraham
Replace misnamed nbnxn_gpu_acceleration_supported
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2017-06-22
Mark Abraham
Consolidate and fix logic for mdrun -nb and -gpuid
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2017-06-21
Mark Abraham
Reform ngpu variable
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2017-06-21
Mark Abraham
Remove bUserSetGpuIds field
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2017-06-14
Mark Abraham
Simplify reporting from init_gpu
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2017-06-12
Mark Abraham
Move gmx_parse_gpu_id out of checking function
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2017-05-31
Mark Abraham
New quote
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2017-05-30
Mark Abraham
Fix NVML error messages
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2017-05-27
Mark Abraham
Quotes from Gottingen workshop
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2017-05-26
Mark Abraham
Test invsixthroot function as intended
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2017-05-15
Mark Abraham
Updated use of compiler specifiers in testing
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2017-05-15
Mark Abraham
Updated use of gcc-5 specifiers
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2017-05-15
Mark Abraham
Update clang static analyzer slave to use version 4
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2017-05-14
Mark Abraham
Update clang-4
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2017-05-09
Mark Abraham
Fix formatting of MKL cmake docs
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2017-05-09
Mark Abraham
Merge branch release-2016
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2017-05-09
Mark Abraham
Cleaned up memory usage in gmx traj and trjconv
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2017-04-22
Mark Abraham
Clean up memory usage with oenv and xvg writing
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2017-04-17
Mark Abraham
Minor change to GPU compatibility reporting handling
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2017-04-17
Mark Abraham
Propose a post-submit matrix
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2017-04-03
Mark Abraham
Remove do_pbc_first
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2017-03-31
Mark Abraham
Merge branch release-2016
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2017-03-29
Mark Abraham
Fix parameter description for dihedral_restraints
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2017-03-22
Mark Abraham
Add section to user guide for managing simulations
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2017-03-19
Mark Abraham
Fix string handling for gcc 7
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2017-03-14
Mark Abraham
Merge branch release-2016
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2017-03-14
Mark Abraham
Bumped version to prepare for next patch release
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2017-03-13
Mark Abraham
Version 2016.3
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2017-03-13
Mark Abraham
Modernize write_inpfile
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2017-03-13
Mark Abraham
Modernize read_inpfile
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2017-03-13
Mark Abraham
Tests for grompp -f -po
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2017-03-09
Mark Abraham
Refactor GPU selection handling
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2017-03-07
Mark Abraham
Fix minor issues in gmx traj -av -af
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2017-03-04
Mark Abraham
Fixes for xl compilers 13.1.5 on Power8
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2017-02-20
Mark Abraham
Add tests for old gmx energy functionality
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2017-02-17
Mark Abraham
Use gmx::Mutex and gmx::lock_guard to fix some issues
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2017-02-15
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-02-14
Mark Abraham
Fix handling of previous virials
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