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Remove OpenMP overhead at high parallelization
2016-06-22 Berk HessRemove OpenMP overhead at high parallelization
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2016-06-22 Berk HessCorrect GPU pair estimate for list splitting
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2016-06-19 Berk HessRemove warnings on checkpoint mismatch
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2016-06-17 Berk HessRemove std::thread::hardware_concurrency()
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2016-06-14 Berk HessFix OpenCL error with empty domains
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2016-06-13 Berk HessHandle constraint errors with EM
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2016-06-07 Berk HessFix data race in hwinfo with thread-MPI
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2016-06-03 Berk HessHandle partially frozen and constrained atoms
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2016-05-31 Berk HessReposition nbnxn filler particles
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2016-05-31 Berk HessAvoid numerical overflow with overlapping atoms
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2016-05-31 Berk HessAdd check for finite energies
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2016-05-30 Berk HessAdd grompp check for unbound atoms
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2016-05-23 Berk HessFix bug in v-rescale thermostat & replica exchange
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2016-05-10 Berk HessOptimized the vsite threading
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2016-05-10 Berk HessFix CUDA shmem bug
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2016-05-10 Berk HessSupport cmap with QMMM
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2016-05-08 Berk HessUpdate mdrun termination info
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2016-05-06 Berk HessOpenMP parallelization for pull
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2016-04-20 Berk HessFix pull legend with external potential
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2016-04-19 Berk HessAllow rcoulomb>rvdw with PME
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2016-04-19 Berk HessBroadcast pull external potential provider string
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2016-04-19 Berk HessFix gmx hbond group overlap check
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2016-04-14 Berk HessAdd QMMM checks
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2016-04-03 Berk HessCorrect nrdf for 1D/2D systems
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2016-03-31 Berk HessFix includes in readpull.cpp
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2016-03-31 Berk HessAdd option for external pull potential
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2016-03-30 Berk HessCorrect mdrun tMPI (non-)parallel error message
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2016-03-26 Berk HessAdd real/SIMD template for LJ-14 pairs
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2016-03-22 Berk HessAvoid assertion failure in pme_loadbal_do
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2016-03-22 Berk HessMake gmx vanhove work without PBC
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2016-03-22 Berk HessLJ combination rule kernels for CUDA
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2016-03-21 Berk HessMoved pull initialization back to mdrunner
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2016-03-18 Berk HessFix non-normalization of FFT autocorr
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2016-03-14 Berk HessRemove restriction on dihdraltypes order
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2016-03-12 Berk HessSplit off Fermi kernel from CUDA kernel
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2016-03-09 Berk HessFix Ewald 3DC dipole with Verlet scheme
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2016-03-04 Berk HessConverted csettle() to use real/SimdReal template
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2016-03-03 Berk HessUse SIMD transpose scatter in bondeds
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2016-03-03 Berk HessUse rvec4 for listed force buffer
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2016-02-27 Berk HessRemove epsfac from GPU kernel inner-loops
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2016-02-27 Berk HessMinor code reordering in GPU kernels
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2016-02-26 Berk HessFix compilation with Simd4Float, without Simd4Double
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2016-02-19 Berk HessFix excessive list splitting
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2016-02-17 Berk HessRenamed nbnxn static const ints
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2016-02-11 Berk HessAdd SIMD version of pbc_dx_aiuc
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2016-02-09 Berk HessReplaced nbnxn search+grid simd macros
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2016-02-07 Berk HessFix incorrect cmap parsing
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2016-02-05 Berk HessFix incorrect cmap parsing
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2016-02-03 Berk HessReplaced literals in nbnxn lists by ints
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2016-02-03 Berk HessFix mdrun removing Verlet buffer with EM
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2016-02-03 Berk HessFix SETTLE error handling
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2016-01-29 Berk HessAdded documentation for pme grid indexing
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2016-01-29 Berk HessFix TPI ignoring PME mesh contributions.
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2016-01-29 Berk HessUpdate -ntomp_pme -npme check
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2016-01-29 Berk HessAdd check for double perturbation
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2016-01-29 Berk HessFix LINCS triangle constraint thread issue
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2016-01-28 Berk HessUpdate pair-list buffer manual
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2016-01-24 Berk HessFix exact continuation from non-energy steps
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2016-01-24 Berk HessFix energy file continuation with md-vv
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2016-01-24 Berk HessFix energy average with continuation
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2016-01-08 Berk HessFix PME load balancing skipping a setup
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2015-12-29 Berk HessCorrect vector check of gmx check
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2015-12-27 Berk HessReorganized domdec initialization
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2015-12-20 Berk HessMerge release-5-1 into master
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2015-12-19 Berk HessBring performance estimation up to date
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2015-12-17 Berk HessRemoved topology pointers from DD struct
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2015-12-16 Berk HessAdd one element to state rvec arrays
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2015-12-12 Berk HessRemoved unused mdrun option -dn
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2015-12-11 Berk HessFix bug with pull group weights
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2015-12-07 Berk HessMoved pull params to mdtypes/pull-params.h
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2015-12-02 Berk HessIncrease pdb chain ids to 62 in output
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2015-12-02 Berk HessRefactored set_pbc_dd
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2015-12-02 Berk HessMade t_inputrec const in PME load balancing
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2015-12-01 Berk HessPull group count for coords stored in tpr
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2015-11-19 Berk HessRemoved mdrun fatal_error with P3M-AD
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2015-11-18 Berk HessRemoved Reaction-Field-nec
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2015-11-14 Berk HessOptimized the bonded thread force reduction
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2015-11-11 Berk HessFixed (harmless) fp exception in wallcycle_sum
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2015-11-09 Berk HessCorrect LINCS dHdl contribution
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2015-11-03 Berk HessFix no wallcycle support
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2015-11-03 Berk HessRemoved nbnxn kernel blendv optimization
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2015-11-02 Berk HessFix intermolecular interactions with small mols
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2015-10-15 Berk HessFixed nbnxn_4xN performance regression
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2015-10-07 Berk HessFix bugs with intermol interactions and DD
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2015-10-01 Berk HessRemoved CUDA polling wait
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2015-09-27 Berk HessMove gmx_domdec_comm_t definition
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2015-09-22 Berk HessRemoved useless multiple shifts in pbc.cpp
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2015-09-16 Berk HessSplit nbnxn_grid.c off from nbnxn_search.c
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2015-09-15 Berk HessDetect incorrect cycle counting
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2015-08-25 Berk HessSimplify changing the tpx_version
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2015-08-14 Berk HessMake mdrun -nt work again
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2015-08-13 Berk HessAdded set_pull_coord_reference_value
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2015-08-12 Berk HessAdded const qualifiers to core MD routines
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2015-07-08 Berk HessSeparated bonded and Ewald correction threading
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2015-07-06 Berk HessFix too small GPU pair count estimates
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2015-07-06 Berk HessFix bug in GPU list balancing
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2015-07-05 Berk HessFix DD DLB state issue
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2015-07-05 Berk HessFix bug in GPU list balancing
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2015-07-04 Berk HessObey OpenMP thread count limit with tMPI
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2015-07-04 Berk HessFix two PME DLB trigger issues
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The ultimate molecular dynamics simulation package