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Fix bug resetting mdatoms masses to lambda=0 state
2020-07-29 Kevin BoydFix undefined behavior flagged by UBSAN
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2020-07-08 Kevin BoydUse signed arithmetic in enumeration helper
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2020-07-08 Kevin BoydEnforce unsigned type in flags.
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2020-07-07 Kevin BoydFix unsigned integer overflow bug in spline tables
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2020-07-07 Kevin BoydAdd stricter ASAN checks
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2020-07-06 Kevin BoydAvoid overflow in RNG
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2020-07-03 Kevin BoydFix segfault in gmx genrestr.
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2020-06-23 Kevin Boyd[WIP] Run regression tests under ASAN
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2020-06-08 Kevin BoydReplace nbnxn_buffer_flags_t with vector
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2020-05-24 Kevin BoydClean up grompp memory leaks in rotation and pull structures.
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2020-05-23 Kevin BoydFix small typo in gmx 2020 release notes
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2020-04-08 Kevin BoydFix line overrun in log file
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2019-09-19 Kevin BoydRemove note about cutoff-scheme from mdrun docs
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2019-09-16 Kevin BoydRemove group scheme from deprecated release notes
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2019-07-25 Kevin BoydAdd transpose operation to Matrix3x3
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2019-07-23 Kevin BoydModernize syntax of enable_if and traits to use _t...
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2019-07-11 Kevin BoydUse const views in matrix determinant calculation
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2019-07-11 Kevin BoydAdd trace functionality to 3x3 matrices
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2019-07-11 Kevin BoydClean up gmx solvate
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2019-07-10 Kevin BoydAdd implicit conversion of mdspan-containing types...
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2019-07-05 Kevin BoydChange error message when attempting to offload to...
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2019-07-03 Kevin BoydUpdates to math/vec.h
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2019-07-03 Kevin BoydMove more tools out of gmxana
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2019-07-02 Kevin BoydAdd mdspan basic elementwise math
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2019-07-02 Kevin BoydAdd function for calculating 3x3 matrix determinant
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2019-07-02 Kevin BoydRemove references to ecutsGROUP
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2019-06-30 Kevin BoydRemove group scheme checks from runner
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2019-06-27 Kevin BoydUse random water removal in gmx solvate
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2019-02-09 Kevin BoydUse more vector in selection index groups structs
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2019-01-21 Kevin BoydConvert gmx_update_t to C++
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2019-01-18 Kevin BoydAdd tests for gmx mindist
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2019-01-18 Kevin BoydMove non-analysis tools from gmxana to gmxpreprocess
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2019-01-15 Kevin BoydFix tiny leak in pleasecite.cpp
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2019-01-14 Kevin BoydPartial conversion of gmx msd to std::vector
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2019-01-13 Kevin BoydFix small leak in constraints
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2019-01-13 Kevin BoydAdd grompp check for usage of "define" field in mdp
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2019-01-09 Kevin BoydClean up thread teardown
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2019-01-09 Kevin BoydClean up PME load balancing struct
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2019-01-07 Kevin BoydClean up ekind struct
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2019-01-06 Kevin BoydConvert t_vcm to C++, plugging a memory leak
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2019-01-02 Kevin BoydFree topology in non-DD simulations
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2018-12-31 Kevin BoydOnly report intra-sim communication with multiple ranks
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2018-12-31 Kevin BoydFree more memory in constraints cleanup
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2018-12-28 Kevin BoydChange t_extmass pointers to std::vector
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2018-12-28 Kevin BoydConvert gmx_stochd_t to C++
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2018-12-27 Kevin BoydUse std::vector for trotter_seq
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2018-12-27 Kevin BoydMake all thread-mpi threads release cr structure
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2018-12-27 Kevin BoydRemove unused function declarations in update.h
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2018-12-26 Kevin BoydFix small leaks in do_md cleanup
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2018-12-21 Kevin BoydFree global_stat at end of do_md
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2018-12-21 Kevin BoydCall wallcycle counter cleanup function
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2018-12-21 Kevin BoydFix leak in legacymdrunoptions
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2018-12-21 Kevin BoydFix small leak in forcerec
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2018-12-17 Kevin BoydFix memory leaks in ns cleanup
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2018-12-17 Kevin BoydFix memory leak at end of do_md
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2018-11-11 Kevin BoydAdd testing utility for in-place modification of input...
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2018-10-29 Kevin BoydAdd constructor for t_corr in gmx_msd
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2018-09-27 Kevin BoydReduce preprocessor dependency in resourcedivision.cpp
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2018-09-17 Kevin BoydAdded basic tests for gmx msd
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2018-09-03 Kevin BoydCorrect info in Berendsen p-coupling mdp option
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2018-09-02 Kevin BoydFixed bug reporting initial DLB state
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2018-08-10 Kevin BoydAdded physical validation document to the dev manual.
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2018-08-06 Kevin BoydFix gmx solvate topology updating
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2018-08-04 Kevin BoydSupport hwloc 2.x.x
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2018-07-31 Kevin BoydReport up to date hwloc version information
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2018-07-29 Kevin BoydFixed syntax error in make_gromos_rtp.py
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2018-06-14 Kevin BoydChanged documentation on common errors during minimization
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2018-06-06 Kevin BoydAdded to PME on GPU information in mdrun performance
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2018-06-01 Kevin BoydCosmetic fixes to mdp documentation
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2018-05-23 Kevin BoydRemoved "XXX non-matching atom names" Martini statement.
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2018-05-22 Kevin BoydCosmetic documentation changes
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2018-05-22 Kevin BoydMinor fixes to mdrun performance documentation
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The ultimate molecular dynamics simulation package