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cmdlinerunner.cpp: use ICommandLineOptionsModule
2015-07-26
Mark Abraham
Convert some mdrun utility code to C++
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2015-07-26
Mark Abraham
Merge branch release-5-0 into release-5-1
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2015-07-26
Mark Abraham
Stop mdrun printing potentially undefined value
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2015-07-26
Mark Abraham
Version bumps after new release
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2015-07-24
Mark Abraham
Merge branch release-5-1
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2015-07-24
Mark Abraham
Version 5.0.6
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2015-07-19
Mark Abraham
Update advice about grompp -t
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2015-07-14
Mark Abraham
Converted gmxpreprocess to compile as C++
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2015-07-08
Mark Abraham
Give bTypePerturbed a valid initial value
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2015-07-08
Mark Abraham
Fix grompp .edr IO estimate for free-energy calcs
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2015-07-06
Mark Abraham
First 5.1 release candidate
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2015-07-03
Mark Abraham
Fix ThreadMPI GPU assumptions
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2015-06-30
Mark Abraham
Document how to add and use NVML support
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2015-06-30
Mark Abraham
Avoid GPU data race also with OpenCL
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2015-06-30
Mark Abraham
Add support for flushing WDDM queue
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2015-06-29
Mark Abraham
Merge "Merge branch release-5-0"
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2015-06-29
Mark Abraham
Merge branch release-5-0
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2015-06-29
Mark Abraham
Documented build types in developer guide
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2015-06-29
Mark Abraham
Merge release-4-6 into release-5-0
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2015-06-29
Mark Abraham
Add MSAN build type
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2015-06-29
Mark Abraham
Fix all use of nbnxn_simd.h
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2015-06-27
Mark Abraham
Merge release-5-0 into master
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2015-06-26
Mark Abraham
Merge release-4-6 into release-5-0
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2015-06-26
Mark Abraham
Fix mdrun -confout sometimes affecting final .edr frame
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2015-06-25
Mark Abraham
Merge "Merge release-5-0 into master"
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2015-06-25
Mark Abraham
Merge release-5-0 into master
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2015-06-24
Mark Abraham
Merge release-4-6 into release-5-0
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2015-06-18
Mark Abraham
Fix typo in GMX_BUILD_OWN_FFTW message
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2015-06-16
Mark Abraham
Stop people installing into the build tree
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2015-06-16
Mark Abraham
Move code for managing mdrun -cpi and -append
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2015-06-16
Mark Abraham
Fix pairs_nb not recognized as part of moleculetype
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2015-06-16
Mark Abraham
Add unit tests for ArrayRef
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2015-06-12
Mark Abraham
Fix commandline test data
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2015-06-11
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
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2015-06-11
Mark Abraham
Handle timing better in Jenkins
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2015-06-11
Mark Abraham
Clean up vsite interaction clean-up code
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2015-06-09
Mark Abraham
Document limitations of trjconv -dump
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2015-06-09
Mark Abraham
Merge branch release-4-6 into release-5-0
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2015-06-05
Mark Abraham
Remove gmx_simd_check_and_reset_overflow
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2015-06-04
Mark Abraham
Fix naming from "Gromacs" to "GROMACS"
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2015-05-27
Mark Abraham
Fix warnings from GCC 5
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2015-05-26
Mark Abraham
Avoid possible floating-point exception
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2015-05-26
Mark Abraham
Convert ewald module to C++
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2015-05-26
Mark Abraham
Fix use of hard-coded temporary filename
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2015-05-23
Mark Abraham
Fix misuse of gmx_simd_check_and_reset_overflow
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2015-05-21
Mark Abraham
Add integration test for empty domain
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2015-05-19
Mark Abraham
Add checks for correct use of SIMD headers.
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2015-05-19
Mark Abraham
Refactor FFTW setup
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2015-05-17
Mark Abraham
Merge branch origin/release-5-0
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2015-05-16
Mark Abraham
Suppress GCC5 warnings with internal Boost
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2015-05-14
Mark Abraham
Fix own-FFTW build
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2015-05-13
Mark Abraham
Version bumps after new release
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2015-05-13
Mark Abraham
Version 5.0.5
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2015-05-12
Mark Abraham
Fix uninitialized fields in grompp t_state
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2015-05-11
Mark Abraham
Work around gcc 5 warnings with Google Test
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2015-05-10
Mark Abraham
Merge "Merge branch release-5-0"
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2015-05-09
Mark Abraham
Merge branch release-5-0
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2015-05-06
Mark Abraham
Fixed recently-introduced couple-lambda warning message
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2015-05-06
Mark Abraham
Fix SIMD unit tests on BG/Q
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2015-05-05
Mark Abraham
Merge release-4-6 into release-5-0
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2015-04-30
Mark Abraham
Move GPU implementation to new interface
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2015-04-28
Mark Abraham
Add application-clock NVML-based support for Quadro...
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2015-04-27
Mark Abraham
Clean up remnants in mdrun
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2015-04-24
Mark Abraham
Add developer docs for new documentation infrastructure
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2015-04-23
Mark Abraham
First beta release of 5.1
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2015-04-21
Mark Abraham
Merge "Merge branch release-5-0"
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2015-04-17
Mark Abraham
Add comment about Andersen themostat and constraints
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2015-04-09
Mark Abraham
Merge branch release-5-0
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2015-04-08
Mark Abraham
Update mdrun Doxygen
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2015-04-08
Mark Abraham
Made pme_work_t opaque
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2015-04-01
Mark Abraham
Initialize n_tricvec field of t_pbc always
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2015-03-30
Mark Abraham
Improved man-page machinery
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2015-03-19
Mark Abraham
Made error message more generic
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2015-03-19
Mark Abraham
Extend Force sub-counters
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2015-03-13
Mark Abraham
Made GPU warning messages more user friendly
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2015-03-06
Mark Abraham
Restore wallcycle subcounter name to "Bonded F"
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2015-03-05
Mark Abraham
Fix Andersen thermostats
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2015-03-03
Mark Abraham
Re-implement gmx tune_pme -cpi
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2015-03-03
Mark Abraham
Move mdrun signalling code
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2015-03-03
Mark Abraham
Add test that plain multi-simulation works
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2015-03-02
Mark Abraham
Run replica-exchange tests with MPI enabled
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2015-03-02
Mark Abraham
Add infrastructure for running MPI integration tests
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2015-02-25
Mark Abraham
New and reorganized documentation
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2015-02-25
Mark Abraham
Add content to user guide
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2015-02-25
Mark Abraham
Split pme.c into multiple files
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2015-02-25
Mark Abraham
Add mdp-options to user guide
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2015-02-18
Mark Abraham
Reenable SIMD for R-B dihedrals
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2015-02-13
Mark Abraham
Fix mdrun-only build
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2015-02-13
Mark Abraham
Implemented documentation with sphinx
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2015-02-04
Mark Abraham
Implement user guide
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2015-02-02
Mark Abraham
Merge branch release-5-0
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2015-02-02
Mark Abraham
Avoid near-silent generation of zero energies
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2015-02-02
Mark Abraham
Fix use of simd.h
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2015-01-23
Mark Abraham
Change some listed-forces headers to be library-only
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2015-01-23
Mark Abraham
Update FindCUDA work-around
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2015-01-20
Mark Abraham
Removed gmx_header_config.h
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2015-01-16
Mark Abraham
Fix BlueGene/Q build with recent CMake
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2015-01-15
Mark Abraham
Merge branch release-5-0
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2015-01-14
Mark Abraham
Fix and suppress warnings on BlueGene/Q
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2015-01-14
Mark Abraham
Refactor OpenMP initialization
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