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Make oversubscription warning consistent
2017-12-19 Berk HessMake oversubscription warning consistent
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2017-12-12 Berk HessCheck for large energy at first step
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2017-12-12 Berk HessAvoid yelling about thread pinning twice
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2017-12-11 Berk HessAdd grompp note for PR pcouple + position restraints
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2017-12-10 Berk HessRemove SIMD warning for AMD Zen
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2017-12-10 Berk HessTone down note about not pinning threads
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2017-12-08 Berk HessCorrect Shake test tolerances
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2017-12-08 Berk HessAdd Viveca Lindahl as contributor
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2017-12-07 Berk HessChoose faster nbnxn SIMD kernels on AMD Zen
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2017-12-05 Berk HessFix DD exact continuation bug
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2017-12-04 Berk HessFix pme gather in double with AVX(2)_128
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2017-12-04 Berk HessMerge "Merge branch release-2016 into release-2018...
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2017-12-04 Berk HessFixed initial temperature reporting
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2017-12-04 Berk HessUpdate mdrun signal help text
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2017-12-04 Berk HessOnly stop at nstlist steps with -reprod
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2017-12-03 Berk HessClear vsite velocities for simple integrators
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2017-12-03 Berk HessTighten B-spline moduli single precision test tolerance...
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2017-12-02 Berk HessAvoid assertion failure in AWH
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2017-11-29 Berk HessChange the GPU SMT cut-off to quadratic
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2017-11-28 Berk HessUpdate documention of Nose-Hoover output
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2017-11-28 Berk HessRefactor nbnxn exclusion setting
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2017-11-28 Berk HessExtend grompp missing energy term message
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2017-11-27 Berk HessEnable auto thread pinning with thread limiting
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2017-11-27 Berk HessFix PME GPU with walls
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2017-11-25 Berk HessFix compiler warning without MPI
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2017-11-24 Berk HessDisabled CUDA timings
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2017-11-24 Berk HessSpeed up nbnxn buffer clearing
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2017-11-24 Berk HessLimit SMT with PME on GPU
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2017-11-23 Berk HessUpdate note in manual on SD
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2017-11-23 Berk HessCorrect PME GPU timing naming
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2017-11-20 Berk HessPrevent PME tuning excessive grid scaling
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2017-11-19 Berk HessAdd SIMD for AWH
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2017-11-16 Berk HessAlso print 1x1 pair-list setup to log
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2017-11-10 Berk HessFix genion charge summation accuracy
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2017-11-02 Berk HessFix Ekin at step 0 with COM removal
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2017-11-02 Berk HessAdd missing Ewald correction for pme-user
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2017-10-30 Berk HessRemove unused sign parameter from dih_angle()
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2017-10-29 Berk HessRemove incorrect comment for CHARMM tips3p
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2017-10-24 Berk HessFix gmx check for tprs with different #atoms
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2017-10-23 Berk HessFix incorrect dV/dlambda for walls
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2017-10-21 Berk HessMerge "Merge branch release-2016"
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2017-10-20 Berk HessFix warning for confout with periodic molecules
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2017-10-18 Berk HessMade CUDA PME texture reference conditional
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2017-10-15 Berk HessImprove vsite parallel checking
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2017-10-12 Berk HessSimplify virial handling
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2017-10-11 Berk HessDisable ARM Neon native rsqrt iteration
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2017-10-06 Berk HessAdd acceleration correction VCM mode
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2017-10-06 Berk HessFix max_size() in allocator.h
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2017-10-06 Berk HessAdd SIMD intrinsics version of simple update
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2017-10-06 Berk HessImprove PaddedRVecVector resizing
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2017-10-05 Berk HessMake SIMD ambiguous test work with float/double only
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2017-10-04 Berk HessRemove a force buffer argument from IForceProvider
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2017-10-03 Berk HessMove calling of special force functions
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2017-10-02 Berk HessRemove hybrid gpu+cpu nonbonded mode
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2017-09-25 Berk HessPut rerun state preparation in a function
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2017-09-25 Berk HessSet global state on master rank only
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2017-09-23 Berk HessFix grompp with Andersen massive and no COM removal
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2017-09-20 Berk HessChange nbnxn indexing to templates
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2017-09-15 Berk HessRemove nb-parameters from t_forcerec
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2017-09-14 Berk HessFix nbnxn SIMD 2xNN PME tabulated kernel
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2017-09-12 Berk HessFix exception in SIMD LJ PME solve
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2017-09-12 Berk HessDo not pass state to init_replica_exchange
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2017-09-11 Berk HessFix PBC bugs in the swap code
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2017-09-09 Berk HessAvoid inf in SIMD double sqrt()
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2017-09-07 Berk HessFix FEP state with rerun
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2017-09-04 Berk HessFix two nbnxn search indexing bugs
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2017-09-04 Berk HessConsolidate architecture booleans
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2017-09-03 Berk HessPut mdrun options in structs
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2017-09-02 Berk HessPut all domdec options in a struct
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2017-09-02 Berk HessFix mdrun -nb option pointer
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2017-09-01 Berk HessFix mdrun -nb option pointer
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2017-08-29 Berk HessMake pull potential registration thread-safe
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2017-08-29 Berk HessSet default GMX_OPENMP_MAX_THREADS to 64
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2017-08-28 Berk HessAvoid bonded forces loops/timers on inputs with no...
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2017-08-22 Berk HessEnable dynamic pair list pruning
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2017-08-18 Berk HessAdd CPU reference and SIMD pruning kernels
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2017-08-16 Berk HessAdd dynamic pair-list pruning framework
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2017-08-16 Berk HessClean up nbnxn cluster pair addition code
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2017-08-15 Berk HessAdd OpenMP for orientation restraints
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2017-08-15 Berk HessUse graph with orientation restraints
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2017-08-12 Berk HessRemove loop over all atoms in init_mdatoms
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2017-08-03 Berk HessFix orientation restraint reference
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2017-08-03 Berk HessAdd check for nr of orientation restraints
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2017-08-03 Berk HessFix bugs with orientation restraints
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2017-08-02 Berk HessClean up matrix inversion
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2017-08-02 Berk HessFix orientation restraint reference
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2017-08-02 Berk HessMake loop variables in orires.cpp local
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2017-08-02 Berk HessAdd check for nr of orientation restraints
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2017-07-25 Berk HessFix bugs with orientation restraints
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2017-07-09 Berk HessRestructure the load balancing timing
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2017-07-04 Berk HessUnify nbnxn kernel dispatchers
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2017-07-03 Berk HessRemove gmx_constexpr
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2017-06-17 Berk HessAdd tolerance to calc_verletbuf test
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2017-06-12 Berk HessDisable PME tuning with the group scheme
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2017-06-12 Berk HessFix null pointer print in DD
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2017-06-10 Berk HessPut replica exchange parameters in a struct
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2017-06-09 Berk HessReplace iso by instead of
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2017-06-08 Berk HessFix COM pull force with SD
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2017-06-07 Berk HessAvoid grompp charge warning with rounding
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2017-06-04 Berk HessFix checkpoint reading without energy history
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The ultimate molecular dynamics simulation package