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Make gmx vanhove work without PBC
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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2016-03-12 Berk HessSplit off Fermi kernel from CUDA kernel
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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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2015-07-03 Berk HessCorrect grompp pull warning message
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2015-06-30 Berk HessFix inconsistent OpenMP automation
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2015-06-30 Berk Hessenabled 1 PP + 1 PME node
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2015-06-30 Berk HessAdd checks for inefficient resource usage
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2015-06-29 Berk HessImprove DLB+PME tuning with GPUs
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2015-06-27 Berk HessImprove pair search thread load balance
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2015-06-27 Berk HessImproved the intra-GPU load balancing
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2015-06-27 Berk HessReduce the use of nbnxn_consts.h
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2015-06-27 Berk HessCorrected nstcalclr/nstfep/nst_repl_ex checks
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2015-06-26 Berk HessFixed Verlet buffer issue with 2-wide SIMD
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2015-06-25 Berk HessIntermolecular bonded interaction support added
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2015-06-25 Berk HessReenabled SIMD kernels without cut-offs
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2015-06-24 Berk HessGPU Ewald table kernel now uses CPU spacing
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2015-06-24 Berk HessAvoid GPU selection with GPU emulation
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2015-06-24 Berk HessMinor reformatting of SIMD mismatch message
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2015-06-24 Berk HessAdd sugar to print empty line in printBinaryInformation
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2015-06-22 Berk HessFix g_energy average/RMSD bug
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2015-06-22 Berk HessUpdate launch configuration for physical nodes
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2015-06-22 Berk HessAvoid fp exceptions in pair search debug
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2015-06-22 Berk HessReplaced hardware threads by logical cores in output
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2015-06-18 Berk HessReduced the cost of the pull communication
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2015-06-17 Berk HessRefactored pull data structures
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2015-06-16 Berk HessAdded missing DD cycle counting
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2015-06-16 Berk HessAutomated the -gpu_id option
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2015-06-14 Berk HessRefactored mdrun resource division
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2015-06-13 Berk HessHardware reporting now covers all nodes
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2015-06-05 Berk HessDon't use PME ranks with GPUs and -npme=-1
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2015-05-27 Berk HessRefactoring of PME load balancing
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2015-05-23 Berk HessRemoved static from variables in gmx_lapack
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2015-05-16 Berk HessLINCS thread tasks can now be independent
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2015-05-13 Berk HessFixed CUDA error with empty domains
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2015-05-13 Berk HessFix segv in g_covar
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The ultimate molecular dynamics simulation package