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Remove unnecessary GPU checking code
2017-07-24 Mark AbrahamRemove unnecessary GPU checking code
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2017-07-20 Mark AbrahamCleaned up bUseGpu in runner
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2017-07-20 Mark AbrahamStop duplicate printing of detected GPUs
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2017-07-20 Mark AbrahamFix use of GMX_SIMD in own-fftw build
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2017-07-19 Mark AbrahamMade post-submit config to test clang+openmp.
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2017-07-19 Mark AbrahamImprove CMake implementation for GMX_SIMD
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2017-07-18 Mark AbrahamConverted some const pointers into const references...
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2017-07-18 Mark AbrahamEliminated pick_nbnxn_resources
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2017-07-14 Mark AbrahamImplemented grompp -po for options-style mdp handling
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2017-07-14 Mark AbrahamClean up cmake build host detection
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2017-07-13 Mark AbrahamClean up gmx_mdrun()
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2017-07-13 Mark AbrahamCleaned up mdrunner_start_threads
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2017-07-13 Mark AbrahamMore updates to testing matrix
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2017-07-07 Mark AbrahamRefactor error handling in init_gpu
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2017-07-06 Mark AbrahamSimplify gmx_gpu_opt_t
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2017-07-04 Mark AbrahamClean up pick_nbnxn_resources
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2017-07-01 Mark AbrahamCleaned up GPU emulation logic
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2017-06-28 Mark AbrahamCleaned up high-level boolean variable naming
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2017-06-28 Mark AbrahamMerge branch release-2016
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2017-06-27 Mark AbrahamMinor improvements to test configs
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2017-06-22 Mark AbrahamConsolidated logic for choosing number of thread-MPI...
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2017-06-22 Mark AbrahamReplace misnamed nbnxn_gpu_acceleration_supported
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2017-06-22 Mark AbrahamConsolidate and fix logic for mdrun -nb and -gpuid
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2017-06-21 Mark AbrahamReform ngpu variable
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2017-06-21 Mark AbrahamRemove bUserSetGpuIds field
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2017-06-14 Mark AbrahamSimplify reporting from init_gpu
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2017-06-12 Mark AbrahamMove gmx_parse_gpu_id out of checking function
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2017-05-31 Mark AbrahamNew quote
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2017-05-30 Mark AbrahamFix NVML error messages
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2017-05-27 Mark AbrahamQuotes from Gottingen workshop
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2017-05-26 Mark AbrahamTest invsixthroot function as intended
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2017-05-15 Mark AbrahamUpdated use of compiler specifiers in testing
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2017-05-15 Mark AbrahamUpdated use of gcc-5 specifiers
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2017-05-15 Mark AbrahamUpdate clang static analyzer slave to use version 4
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2017-05-14 Mark AbrahamUpdate clang-4
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2017-05-09 Mark AbrahamFix formatting of MKL cmake docs
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2017-05-09 Mark AbrahamMerge branch release-2016
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2017-05-09 Mark AbrahamCleaned up memory usage in gmx traj and trjconv
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2017-04-22 Mark AbrahamClean up memory usage with oenv and xvg writing
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2017-04-17 Mark AbrahamMinor change to GPU compatibility reporting handling
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2017-04-17 Mark AbrahamPropose a post-submit matrix
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2017-04-03 Mark AbrahamRemove do_pbc_first
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2017-03-31 Mark AbrahamMerge branch release-2016
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2017-03-29 Mark AbrahamFix parameter description for dihedral_restraints
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2017-03-22 Mark AbrahamAdd section to user guide for managing simulations
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2017-03-19 Mark AbrahamFix string handling for gcc 7
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2017-03-14 Mark AbrahamMerge branch release-2016
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2017-03-14 Mark AbrahamBumped version to prepare for next patch release
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2017-03-13 Mark AbrahamVersion 2016.3
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2017-03-13 Mark AbrahamModernize write_inpfile
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2017-03-13 Mark AbrahamModernize read_inpfile
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2017-03-13 Mark AbrahamTests for grompp -f -po
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2017-03-09 Mark AbrahamRefactor GPU selection handling
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2017-03-07 Mark AbrahamFix minor issues in gmx traj -av -af
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2017-03-04 Mark AbrahamFixes for xl compilers 13.1.5 on Power8
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2017-02-20 Mark AbrahamAdd tests for old gmx energy functionality
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2017-02-17 Mark AbrahamUse gmx::Mutex and gmx::lock_guard to fix some issues
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2017-02-15 Mark AbrahamMerge branch release-5-1 into release-2016
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2017-02-14 Mark AbrahamFix handling of previous virials
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2017-02-14 Mark AbrahamReduce compilation coupling
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2017-02-10 Mark AbrahamCorrected output of gmx do_dssp -sc
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2017-02-09 Mark AbrahamComplete the removal of stateful RNG
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2017-02-09 Mark AbrahamImproved state_change_natoms and used it more
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2017-02-09 Mark AbrahamRemove EST_DISTR from state.h
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2017-02-09 Mark AbrahamEnhance warninp
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2017-02-08 Mark AbrahamExtend serialization to gmx_int64_t
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2017-02-08 Mark AbrahamRemove docs for unimplemented trjconv -clustercenter
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2017-02-08 Mark AbrahamCreate applied-forces module group
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2017-02-08 Mark AbrahamGive MDModules responsibility for option handling
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2017-02-07 Mark AbrahamMerge branch release-2016
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2017-02-07 Mark AbrahamBumped version to prepare for next patch release
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2017-02-07 Mark AbrahamIntroduced system preparation section to user guide
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2017-02-07 Mark AbrahamVersion 2016.2
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2017-02-05 Mark AbrahamMerge branch release-5-1 into release-2016
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2017-02-03 Mark AbrahamRemove typedef struct in some mdtypes files
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2017-02-02 Mark AbrahamClarify use of tau-p and pcoupltype
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2017-01-31 Mark AbrahamMerge branch release-5-1 into release-2016
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2017-01-30 Mark AbrahamFix multi-domain reruns
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2017-01-30 Mark AbrahamDon't print invalid performance data
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2017-01-23 Mark AbrahamStopped header files including state.h
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2017-01-22 Mark AbrahamFixed gmx rmsf -q -oq.
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2017-01-21 Mark AbrahamRemoved init_state
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2017-01-20 Mark AbrahamInitialize GMX_*_LIBRARIES cmake variables earlier
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2017-01-14 Mark AbrahamMerge branch release-2016
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2017-01-06 Mark AbrahamDocument ISerializer class
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2017-01-04 Mark AbrahamStop trying to use objdump --reloc on Mac
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2017-01-04 Mark AbrahamFix documentation of OptionsVisitor
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2017-01-03 Mark AbrahamMerge branch release-5-1 into release-2016
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2016-12-20 Mark AbrahamCorrected documentation about eigenvalue handling
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2016-12-20 Mark AbrahamImprove build system for plugin support
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2016-12-20 Mark AbrahamSanitize some include headers
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2016-12-20 Mark AbrahamMerge branch release-2016
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2016-12-15 Mark AbrahamRemoved support for multiple entries in mdp files
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2016-12-15 Mark AbrahamHandle warninp correctly in xpm2ps and membed
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2016-12-14 Mark AbrahamFix misleading parallelization docs for gmx wham
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2016-12-09 Mark AbrahamFix logic of TRR reading
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2016-12-09 Mark AbrahamRemove nxframe from t_trxstatus
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2016-12-08 Mark AbrahamConsolidate files supporting TNG file I/O
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2016-12-07 Mark AbrahamMerge branch release-2016
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2016-12-07 Mark AbrahamFix memory handling in gmx dump of TNG files
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The ultimate molecular dynamics simulation package