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Move natoms_mol out of gmx_molblock_t
2018-04-16 Mark AbrahamUpdated mdrun comparison infrastructure
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2018-04-13 Mark AbrahamMerge branch release-2018
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2018-04-13 Mark AbrahamClean up constraints code
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2018-04-12 Mark AbrahamRemove use of where(), if DEBUG etc.
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2018-04-12 Mark AbrahamReorganize energy evaluation for EM
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2018-04-05 Mark AbrahamSimplified handling of simulation runners
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2018-04-05 Mark AbrahamCreate gromacs/mdrun module and move code there
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2018-04-04 Mark AbrahamQuiet checkpoint reading
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2018-04-03 Mark AbrahamRemove leftover mention of twin-range scheme
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2018-04-03 Mark AbrahamMerge "Merge branch release-2018"
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2018-03-28 Mark AbrahamFree more memory in grompp and mdrun
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2018-03-28 Mark AbrahamMerge branch release-2018
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2018-03-27 Mark AbrahamClarified mdp options relating to bonds
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2018-03-27 Mark AbrahamMore gcc-8 fixes for POWER
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2018-03-22 Mark AbrahamUpdated to prepare for 2018.2 release
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2018-03-21 Mark AbrahamVersion 2018.1
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2018-03-21 Mark AbrahamMerge "Merge branch release-2016 into release-2018...
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2018-03-21 Mark AbrahamUpdate release notes for 2018.1
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2018-03-20 Mark AbrahamMerge branch release-2016 into release-2018
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2018-03-20 Mark AbrahamUpdate use of gpu_id in Jenkins
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2018-03-20 Mark AbrahamUpdate use of gpu_id in Jenkins
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2018-03-20 Mark AbrahamUpdate use of gpu_id in Jenkins
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2018-03-20 Mark AbrahamAdd helper function to make a vector from an ArrayRef
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2018-03-19 Mark AbrahamFix VSX SIMD with gcc 8
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2018-03-14 Mark AbrahamMake a persistent physical node communicator
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2018-03-13 Mark AbrahamAdd more const to uses of t_commrec and t_inputrec
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2018-03-13 Mark AbrahamIntroduce constrain_shake
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2018-03-13 Mark AbrahamMerge "Merge branch release-2018"
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2018-03-12 Mark AbrahamTest gcc-6 and cuda-9.0
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2018-03-06 Mark AbrahamMerge branch release-2018
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2018-03-06 Mark AbrahamFixed dvdlambda for SHAKE + FE
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2018-02-28 Mark AbrahamMoved and removed constraint code
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2018-02-28 Mark AbrahamReorganized constraint code
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2018-02-27 Mark AbrahamFix GPU utils test
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2018-02-26 Mark AbrahamPermit define .mdp field to assign values
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2018-02-26 Mark AbrahamOrganize for recording 2016-era release notes and add...
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2018-02-21 Mark AbrahamEnhanced docs of pimpl pointer helper
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2018-02-19 Mark AbrahamRemove cycle suppression
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2018-02-19 Mark AbrahamDisallowed change of ensemble for checkpoint restart
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2018-02-16 Mark AbrahamMerge branch release-2016 into release-2018
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2018-02-16 Mark AbrahamBumped patch version for next release
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2018-02-16 Mark AbrahamMerge branch release-2018 into master
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2018-02-16 Mark AbrahamVersion 2016.5
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2018-02-15 Mark AbrahamUse struct for checkpoint header contents
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2018-02-14 Mark AbrahamRemove read_checkpoint_state
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2018-02-14 Mark AbrahamUse std::vector for checkpoint outputfiles
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2018-02-14 Mark AbrahamMerge branch release-2016 into release-2018
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2018-02-14 Mark AbrahamFix bug in checkpoint error checking
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2018-02-14 Mark AbrahamPrepare release notes for 2018.1
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2018-02-13 Mark AbrahamUse death test only when supported
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2018-02-13 Mark AbrahamSeparate multisim from commrec
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2018-02-12 Mark AbrahamRemove commrec from hardware detection
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2018-02-12 Mark AbrahamAnalyse threads on node before setting affinities
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2018-02-12 Mark AbrahamFix reading old force field files
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2018-02-09 Mark AbrahamMerge branch release-2018
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2018-02-08 Mark AbrahamUse more portable python shebangs
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2018-02-08 Mark AbrahamMerge "Merge branch release-2016 into release-2018...
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2018-02-08 Mark AbrahamMerge branch release-2016 into release-2018
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2018-02-08 Mark AbrahamMerge "Merge branch 'release-2018' into master"
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2018-02-06 Mark AbrahamPrevent log file energy average printing dividing by...
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2018-02-06 Mark AbrahamUse isfinite unambiguously
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2018-01-30 Mark AbrahamReplace macros for multi-sim
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2018-01-30 Mark AbrahamUpdate GoogleTest to 1.8.0
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2018-01-27 Mark AbrahamRemove unused declaration
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2018-01-25 Mark AbrahamRemove unused fields of t_commrec
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2018-01-25 Mark AbrahamReduced includes of common headers in headers
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2018-01-25 Mark AbrahamRemoved mdrun -multi
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2018-01-24 Mark AbrahamChange multi-sim tests to use -multidir
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2018-01-24 Mark AbrahamRemove gmx_inline
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2018-01-24 Mark AbrahamTeach include sorter to ignore cmake-test files
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2018-01-24 Mark AbrahamMove Windows icc config to post-submit testing
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2018-01-24 Mark AbrahamReplace gmx_bool with bool in bitmask functions
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2018-01-23 Mark AbrahamRemove support for implicit solvation
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2018-01-23 Mark AbrahamRemove topology support for implicit solvation
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2018-01-23 Mark AbrahamPreliminary cleanup before removing ifdef cplusplus
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2018-01-19 Mark AbrahamMerge "Merge branch 'release-2018' into master"
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2018-01-19 Mark AbrahamAdd dev-guide docs for automatic update of regressiontests
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2018-01-19 Mark AbrahamFixes for issues found by clang 6
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2018-01-18 Mark AbrahamBump version numbers for 2019 development
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2018-01-18 Mark AbrahamRemove support for BlueGene
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2018-01-18 Mark AbrahamPort thread-MPI to compile as C++
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2018-01-16 Mark AbrahamMerge "Merge release-2018 into master"
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2018-01-11 Mark AbrahamRemove contrib directory
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2018-01-11 Mark AbrahamBumped version for next patch release
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2018-01-11 Mark AbrahamVersion 2018
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2018-01-11 Mark AbrahamAnnounce in user log files that features are deprecated.
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2018-01-10 Mark AbrahamFix automated GPU ID assignment
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2018-01-10 Mark AbrahamAdd release notes to source repo
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2018-01-10 Mark AbrahamHandle erroneous command line args better
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2018-01-09 Mark AbrahamDeactivate autoselect of PME on GPU on separate rank
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2018-01-09 Mark AbrahamClean up user guide for release
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2018-01-09 Mark AbrahamMerge branch release-2016 into release-2018
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2018-01-05 Mark AbrahamRemove FindCUDA from source tarball
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2018-01-04 Mark AbrahamMerge branch release-2018
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2018-01-04 Mark AbrahamAdd test config of GPU build on slave without GPU
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2018-01-03 Mark AbrahamAdd cool quote
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2018-01-03 Mark AbrahamFix duplicate warning
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2018-01-02 Mark AbrahamFix membed by calling the proper mtop finalization...
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2017-12-30 Mark AbrahamFirst release candidate for version 2018
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2017-12-29 Mark AbrahamSeparate canDetectGpus and findGpus futher, and fix...
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The ultimate molecular dynamics simulation package