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Remove cycle suppression
2018-02-19 Mark AbrahamRemove cycle suppression
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2018-02-19 Mark AbrahamDisallowed change of ensemble for checkpoint restart
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2018-02-14 Mark AbrahamFix bug in checkpoint error checking
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2018-02-12 Szilárd PállRemove single/multi compilation unit switching logic
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2018-02-12 Szilárd PállRemove texture reference support in the CUDA
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2018-02-08 Berk HessAllow bonds with distance=0
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2018-02-06 Aleksei IupinovOnly setup Ewald in the generic group kernel if it...
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2018-02-05 Berk HessSet cutoff modifiers in forcerec
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2018-02-05 Berk HessFix assertion failure in TPI
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2018-01-30 Mark AbrahamReplace macros for multi-sim
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2018-01-18 Aleksei IupinovGot rid of manual memory management in the PME overlap...
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2018-01-18 Aleksei IupinovRe-enable multi-rank PME tests (with the file race...
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2018-01-18 Berk HessAdd check in grompp to avoid assertion failure
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2018-01-17 Berk HessReplace stderr prints in filenm.cpp by asserts
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2018-01-16 Berk HessRemove tumbling ice-cube warning with SD
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2018-01-12 Szilárd PállCall GPU profiler reset on separate PME ranks
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2018-01-09 Berk HessReword CPU/GPU imbalance notes
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2018-01-09 Mark AbrahamDeactivate autoselect of PME on GPU on separate rank
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2018-01-08 Berk HessFix triclinic domain decomposition bug
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2017-12-19 Berk HessMake acceleration correction VCM mode work
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2017-12-14 Berk HessRequire -ntmpi with setting -ntomp with GPUs
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2017-12-11 Paul BauerDisallow combination of PME-user and verlet cutoff
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2017-12-06 Aleksei IupinovProvide dummy initialization to silence a warning
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2017-12-04 Berk HessFix pme gather in double with AVX(2)_128
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2017-12-04 Aleksei IupinovReformulate PME solving tests tolerances
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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 Mark AbrahamFix unused variables in CPU pruning kernels
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2017-11-30 Viveca LindahlCorrect AWH input file name in documentation
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2017-11-28 Berk HessUpdate documention of Nose-Hoover output
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2017-11-28 Berk HessExtend grompp missing energy term message
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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 HessSpeed up nbnxn buffer clearing
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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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2017-11-21 Mark AbrahamUse much less PaddedRVecVector and more ArrayRef of...
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2017-11-10 Berk HessFix genion charge summation accuracy
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2017-11-10 Roland SchulzRename load1DualHsimd to loadU1DualHsimd
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2017-11-10 Roland SchulzAVX: Improve load1DualHsimd
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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 Mark AbrahamFix and update hw_info
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2017-10-29 Berk HessRemove incorrect comment for CHARMM tips3p
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2017-10-26 Szilárd PállReorganize PME GPU launch
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2017-10-24 Berk HessFix gmx check for tprs with different #atoms
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2017-10-24 Aleksei IupinovMove commrec duty checking into simple getters
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2017-10-23 Berk HessFix incorrect dV/dlambda for walls
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2017-10-23 David van der SpoelSplit off the NMR related analyses from gmx energy.
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2017-10-21 Berk HessMerge "Merge branch release-2016"
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2017-10-18 Berk HessMade CUDA PME texture reference conditional
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2017-10-13 Roland SchulzReplace all ConstArrayRef with ArrayRef<const T>
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2017-10-13 Magnus LundborgDo not include headers related to ObservablesHistory
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2017-10-13 Mark AbrahamFix cpuinfo on clang + non-x86
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2017-10-12 Aleksei IupinovRevert "Drop NB_ from GMX_CUDA_NB_SINGLE_COMPILATION_UNIT...
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2017-10-12 Berk HessSimplify virial handling
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2017-10-06 Berk HessFix max_size() in allocator.h
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2017-10-05 Szilárd PállRefactor scaled box handling for PME/Ewald
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2017-10-05 Mark AbrahamContinue removing -nb gpu_cpu
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2017-10-04 Roland SchulzAllow non-const access for const ArrayRef
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2017-10-04 Berk HessRemove a force buffer argument from IForceProvider
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2017-10-03 Aleksei IupinovTemplate/move CUDA texture cleanup code from NB CUDA...
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2017-09-28 Szilárd PállCorrect misplaced CUDA timing event record
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2017-09-28 tomaskubarQM/MM: remove optimization and trans. state search
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2017-09-26 Szilárd PállRename GPU launch/wait cycle counters
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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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2017-09-18 Aleksei IupinovSkip GPU reallocation of an empty non-local pairlist
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2017-09-18 Szilárd PállMinor refactoring of CUDA non-bonded kernels
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2017-09-14 Berk HessFix nbnxn SIMD 2xNN PME tabulated kernel
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2017-09-12 Szilárd PállMerge branch 'release-2016'
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2017-09-07 Berk HessFix FEP state with rerun
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2017-09-01 Berk HessFix mdrun -nb option pointer
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2017-08-29 Aleksei IupinovFix typo
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2017-08-29 Szilárd PállAvoid division by zero is pruning part calculation
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2017-08-29 Aleksei IupinovAdjust PME LJ solver test input coefficient
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2017-08-23 Mark AbrahamStopped checkpoint influencing parallelism setup
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2017-08-12 Berk HessRemove loop over all atoms in init_mdatoms
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2017-07-25 Berk HessFix bugs with orientation restraints
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2017-07-04 Berk HessUnify nbnxn kernel dispatchers
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2017-06-20 Szilárd PállRe-enable accidentally lost DD warning
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2017-06-20 Szilárd PállRefactoring + clarification of DLB state handling
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2017-06-17 Berk HessAdd tolerance to calc_verletbuf test
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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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2017-06-02 Berk HessFix initial temperature reporting
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2017-05-26 Berk HessImprove Verlet buffer constraint estimate
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2017-05-16 Berk HessFix confout.gro with energy minimization
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2017-05-15 Berk HessFix LJPME + switch grompp error
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2017-04-21 Berk HessFix bugs in double AVX(2)_256 Simd4
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2017-04-03 Mark AbrahamRemove do_pbc_first
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2017-03-16 Berk HessReplace instance of group by coord in pull mdp docs
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2017-03-14 Berk HessMake grompp -r obligatory with posres
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2017-03-13 Mark AbrahamTests for grompp -f -po
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2017-03-03 Aleksei IupinovRemove outdated CUDA version check
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2017-02-02 Berk HessReally fix array of complex in cross_corr
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2017-02-02 David van der SpoelOnly print all dangling atoms with grompp -v
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2017-01-20 Roland SchulzFix missing break in switch
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2017-01-20 Berk HessOnly predict shells with velocities
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2017-01-17 Berk HessCorrect assert on pme-order
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The ultimate molecular dynamics simulation package