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Remove gmx_domdec_t from dd_choose_grid()
2019-09-03 Berk HessRemove gmx_domdec_t from dd_choose_grid()
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2019-09-03 Berk HessExtact UnitCellInfo from gmx_domdec_t
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2019-09-02 Berk HessOnly use fshift when needed
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2019-08-22 Berk HessFix perturbed bonded bug
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2019-08-20 Berk HessMerge two dihedral functions
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2019-08-20 Berk HessUse shiftForces in ForceOuputs
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2019-08-20 Berk HessMake bonded virial computation conditional
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2019-08-20 Berk HessFix missing bonded forces with CUDA GPUs and DD
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2019-08-15 Berk HessTemplate bonded interactions on kernel flavor
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2019-08-09 Berk HessMove bonded function table into bonded.cpp
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2019-08-09 Berk HessSIMD acceleration for F_FOURDIHS and F_PIDIHS
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2019-08-06 Berk HessAdd ForceWithShiftForces class
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2019-08-06 Berk HessFix latex formula in reference manual
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2019-08-05 Berk HessMake box const in do_force()
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2019-08-05 Berk HessChange ForceOutputs to a class
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2019-08-03 Berk HessRemove semicolon from GPU TERM macros
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2019-08-02 Berk HessMade gmx disre work with non-consecutively labeled...
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2019-08-01 Berk HessRemove a pointer in t_forcerec
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2019-08-01 Berk HessFix nbnxm GPU memory reservation issue
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2019-07-31 Berk HessRemove unused CGLO_INITIALIZATION
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2019-07-31 Berk HessRemove vcm removal from compute_globals()
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2019-07-31 Berk HessAdd grompp warning with use of GROMOS FF
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2019-07-31 Berk HessRemove need for GROMOS FF in test
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2019-07-30 Berk HessUse invsqrt and cbrt in free energy kernel
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2019-07-29 Berk HessRemove LJ Ewald correction tables
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2019-07-29 Berk HessAdd initialization to t_nrnb
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2019-07-29 Berk HessFix segmentation fault with cosine pulling
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2019-07-28 Berk HessRemoved generalized reaction-field
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2019-07-28 Berk HessConvert Ewald correction tables to C++
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2019-07-26 Berk HessAdd default initialization to interaction_const_t
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2019-07-26 Berk HessRemove sh_invrc6 from interaction_const_t
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2019-07-25 Berk HessSplit canDetectGpus()
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2019-07-08 Berk HessStore nbnxm gridSet data in GridSetData
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2019-07-05 Berk HessChange affinity enum to enum class
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2019-07-02 Berk HessRefactor thread affinity checking
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2019-07-02 Berk HessRe-enable affinity diagonostics with MPI
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2019-07-01 Berk HessFix MPI deadlock in affinity setting
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2019-07-01 Berk HessTemplate free-energy kernel on differing coul/vdw soft...
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2019-06-26 Berk HessRemove tabulation from free-energy kernel
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2019-06-20 Berk HessRemove unnecessary #if GMX_MPI in pme code
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2019-06-20 Berk HessTemplate free-energy kernel on soft-core
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2019-06-19 Berk HessRefactor PME atom handling
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2019-06-19 Berk HessRemoved unused code paths in the NB FE kernel
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2019-06-18 Berk HessMake forcerec const in dispatchNonbondedKernel()
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2019-06-17 Berk HessSimplify GPU nbnxm x conversion
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2019-06-17 Berk HessRemove unused nbnxm include files
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2019-06-11 Berk HessAllow AWH geometry 'direction' to be periodic
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2019-06-10 Berk HessFix gmx wham with angle geometries
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2019-06-05 Berk HessFix reference SIMD memory alignment
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2019-05-29 Berk HessFix missing intermolecular interactions with DD
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2019-05-27 Berk HessWork around gcc 7 avx512 bug
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2019-05-23 Berk HessFix SHAKE dH/dlambda contributions
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2019-05-14 Berk HessMake all do_force_lowlevel() input const
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2019-05-14 Berk HessCorrect user guide postion restraint virial
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2019-05-04 Berk HessRemove PME exclusion correction
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2019-05-03 Berk HessRemoved non-existent AWH mdp option
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2019-05-03 Berk HessConvert manage_threading_t and gmx_enerdata_t to C++
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2019-05-02 Berk HessChange nbnxm FEP pointer to unique_ptr
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2019-04-30 Berk HessAdd con/destructor for t_forcetable
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2019-04-30 Berk HessConvert DispersionCorrection to a class
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2019-04-18 Berk HessRemove nbnxm kernel type from pairlist generation
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2019-04-18 Berk HessRemove charge groups from domdec and localtop
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2019-04-18 Berk HessFix pdb-related issues
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2019-04-17 Berk HessRemove group scheme search code
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2019-04-17 Berk HessSimplify vsite PBC handling
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2019-04-17 Berk HessReduce nbnxm CPU kernel arguments
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2019-04-17 Berk HessSimplify nbnxm shift force handling
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2019-04-16 Berk HessSimplify nbnxm buffer clearing
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2019-04-16 Berk HessRemove RF_excl_correction()
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2019-04-16 Berk HessMake mdrun -nsteps work again.
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2019-04-15 Berk HessUpdate 2019 release notes for issue 2845
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2019-04-15 Berk HessFix pdb-related issues
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2019-04-15 Berk HessDisallow pull geometry direction-periodic with AWH
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2019-03-28 Berk HessSimplify nbnxm final force reduction
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2019-03-28 Berk HessMove early return for nbnxm force reduction
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2019-03-28 Berk HessMove PairlistSet declaration
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2019-03-28 Berk HessMove nbnxm domainSetup to GridSet
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2019-03-28 Berk HessExtract nbnxm PairlistSets
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2019-03-27 Berk HessFix nbnxm OpenCL with cluster size 4
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2019-03-25 Berk HessConvert nbnxn_pairlist_set_t to class PairlistSet
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2019-03-20 Berk HessMove around PairSearch code
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2019-03-19 Berk HessReduce dependencies of nbnxn_atomdata_t
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2019-03-15 Berk HessChange nbnxn_search to class PairSearch
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2019-03-15 Berk HessExtract DomainSetup from nbnxn_search
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2019-03-14 Berk HessChange nbnxm macros to constexpr
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2019-03-14 Berk HessMove functions to gridset.cpp
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2019-03-14 Berk HessAdd nbnxm GridSet class
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2019-03-14 Berk HessFix compilation issue
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2019-03-12 Berk HessMove nbnxm atom macros to atomdata.h
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2019-03-11 Berk HessAdd grompp warning with use of GROMOS FF
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2019-03-08 Berk HessClean up calc_verlet_buffer_size()
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2019-03-06 Berk HessClean up nbnxm bounding box functions
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2019-03-06 Berk HessClean up nbnxm bounding boxes
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2019-03-06 Berk HessConvert nbnxm bounding box to a struct
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2019-03-05 Berk HessFix post-submit warnings
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2019-03-05 Berk HessMove nbnxm atomdata types to atomdata.h
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2019-03-05 Berk HessTurn nbnxn_grid_t into a class
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2019-02-28 Berk HessUse unique_ptr in nonbonded_verlet_t
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2019-02-27 Berk HessUse new/delete for t_forcerec
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2019-02-27 Berk HessClean up dispersioncorrection.cpp
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The ultimate molecular dynamics simulation package