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Remove texture reference support in the CUDA
2018-02-12
Szilárd Páll
Remove texture reference support in the CUDA
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2018-02-08
Berk Hess
Allow bonds with distance=0
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2018-02-06
Aleksei Iupinov
Only setup Ewald in the generic group kernel if it...
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2018-02-05
Berk Hess
Set cutoff modifiers in forcerec
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2018-02-05
Berk Hess
Fix assertion failure in TPI
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2018-01-30
Mark Abraham
Replace macros for multi-sim
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2018-01-18
Aleksei Iupinov
Got rid of manual memory management in the PME overlap...
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2018-01-18
Aleksei Iupinov
Re-enable multi-rank PME tests (with the file race...
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2018-01-18
Berk Hess
Add check in grompp to avoid assertion failure
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2018-01-17
Berk Hess
Replace stderr prints in filenm.cpp by asserts
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2018-01-16
Berk Hess
Remove tumbling ice-cube warning with SD
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2018-01-12
Szilárd Páll
Call GPU profiler reset on separate PME ranks
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2018-01-09
Berk Hess
Reword CPU/GPU imbalance notes
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2018-01-09
Mark Abraham
Deactivate autoselect of PME on GPU on separate rank
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2018-01-08
Berk Hess
Fix triclinic domain decomposition bug
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2017-12-19
Berk Hess
Make acceleration correction VCM mode work
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2017-12-14
Berk Hess
Require -ntmpi with setting -ntomp with GPUs
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2017-12-11
Paul Bauer
Disallow combination of PME-user and verlet cutoff
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2017-12-06
Aleksei Iupinov
Provide dummy initialization to silence a warning
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2017-12-04
Berk Hess
Fix pme gather in double with AVX(2)_128
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2017-12-04
Aleksei Iupinov
Reformulate PME solving tests tolerances
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2017-12-04
Berk Hess
Merge "Merge branch release-2016 into release-2018...
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2017-12-04
Berk Hess
Fixed initial temperature reporting
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2017-12-04
Mark Abraham
Fix unused variables in CPU pruning kernels
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2017-11-30
Viveca Lindahl
Correct AWH input file name in documentation
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2017-11-28
Berk Hess
Update documention of Nose-Hoover output
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2017-11-28
Berk Hess
Extend grompp missing energy term message
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2017-11-27
Berk Hess
Fix PME GPU with walls
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2017-11-25
Berk Hess
Fix compiler warning without MPI
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2017-11-24
Berk Hess
Speed up nbnxn buffer clearing
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2017-11-23
Berk Hess
Update note in manual on SD
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2017-11-23
Berk Hess
Correct PME GPU timing naming
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2017-11-21
Mark Abraham
Use much less PaddedRVecVector and more ArrayRef of...
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2017-11-10
Berk Hess
Fix genion charge summation accuracy
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2017-11-10
Roland Schulz
Rename load1DualHsimd to loadU1DualHsimd
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2017-11-10
Roland Schulz
AVX: Improve load1DualHsimd
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2017-11-02
Berk Hess
Fix Ekin at step 0 with COM removal
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2017-11-02
Berk Hess
Add missing Ewald correction for pme-user
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2017-10-30
Mark Abraham
Fix and update hw_info
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2017-10-29
Berk Hess
Remove incorrect comment for CHARMM tips3p
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2017-10-26
Szilárd Páll
Reorganize PME GPU launch
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2017-10-24
Berk Hess
Fix gmx check for tprs with different #atoms
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2017-10-24
Aleksei Iupinov
Move commrec duty checking into simple getters
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2017-10-23
Berk Hess
Fix incorrect dV/dlambda for walls
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2017-10-23
David van der Spoel
Split off the NMR related analyses from gmx energy.
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2017-10-21
Berk Hess
Merge "Merge branch release-2016"
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2017-10-18
Berk Hess
Made CUDA PME texture reference conditional
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2017-10-13
Roland Schulz
Replace all ConstArrayRef with ArrayRef<const T>
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2017-10-13
Magnus Lundborg
Do not include headers related to ObservablesHistory
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2017-10-13
Mark Abraham
Fix cpuinfo on clang + non-x86
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2017-10-12
Aleksei Iupinov
Revert "Drop NB_ from GMX_CUDA_NB_SINGLE_COMPILATION_UNIT...
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2017-10-12
Berk Hess
Simplify virial handling
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2017-10-06
Berk Hess
Fix max_size() in allocator.h
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2017-10-05
Szilárd Páll
Refactor scaled box handling for PME/Ewald
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2017-10-05
Mark Abraham
Continue removing -nb gpu_cpu
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2017-10-04
Roland Schulz
Allow non-const access for const ArrayRef
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2017-10-04
Berk Hess
Remove a force buffer argument from IForceProvider
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2017-10-03
Aleksei Iupinov
Template/move CUDA texture cleanup code from NB CUDA...
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2017-09-28
Szilárd Páll
Correct misplaced CUDA timing event record
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2017-09-28
tomaskubar
QM/MM: remove optimization and trans. state search
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2017-09-26
Szilárd Páll
Rename GPU launch/wait cycle counters
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2017-09-23
Berk Hess
Fix grompp with Andersen massive and no COM removal
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2017-09-20
Berk Hess
Change nbnxn indexing to templates
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2017-09-18
Aleksei Iupinov
Skip GPU reallocation of an empty non-local pairlist
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2017-09-18
Szilárd Páll
Minor refactoring of CUDA non-bonded kernels
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2017-09-14
Berk Hess
Fix nbnxn SIMD 2xNN PME tabulated kernel
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2017-09-12
Szilárd Páll
Merge branch 'release-2016'
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2017-09-07
Berk Hess
Fix FEP state with rerun
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2017-09-01
Berk Hess
Fix mdrun -nb option pointer
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2017-08-29
Aleksei Iupinov
Fix typo
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2017-08-29
Szilárd Páll
Avoid division by zero is pruning part calculation
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2017-08-29
Aleksei Iupinov
Adjust PME LJ solver test input coefficient
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2017-08-23
Mark Abraham
Stopped checkpoint influencing parallelism setup
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2017-08-12
Berk Hess
Remove loop over all atoms in init_mdatoms
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2017-07-25
Berk Hess
Fix bugs with orientation restraints
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2017-07-04
Berk Hess
Unify nbnxn kernel dispatchers
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2017-06-20
Szilárd Páll
Re-enable accidentally lost DD warning
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2017-06-20
Szilárd Páll
Refactoring + clarification of DLB state handling
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2017-06-17
Berk Hess
Add tolerance to calc_verletbuf test
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2017-06-12
Berk Hess
Fix null pointer print in DD
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2017-06-10
Berk Hess
Put replica exchange parameters in a struct
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2017-06-02
Berk Hess
Fix initial temperature reporting
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2017-05-26
Berk Hess
Improve Verlet buffer constraint estimate
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2017-05-16
Berk Hess
Fix confout.gro with energy minimization
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2017-05-15
Berk Hess
Fix LJPME + switch grompp error
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2017-04-21
Berk Hess
Fix bugs in double AVX(2)_256 Simd4
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2017-04-03
Mark Abraham
Remove do_pbc_first
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2017-03-16
Berk Hess
Replace instance of group by coord in pull mdp docs
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2017-03-14
Berk Hess
Make grompp -r obligatory with posres
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2017-03-13
Mark Abraham
Tests for grompp -f -po
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2017-03-03
Aleksei Iupinov
Remove outdated CUDA version check
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2017-02-02
Berk Hess
Really fix array of complex in cross_corr
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2017-02-02
David van der Spoel
Only print all dangling atoms with grompp -v
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2017-01-20
Roland Schulz
Fix missing break in switch
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2017-01-20
Berk Hess
Only predict shells with velocities
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2017-01-17
Berk Hess
Correct assert on pme-order
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2016-12-14
Berk Hess
Add bonded #thread runtime check
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2016-12-09
Mark Abraham
Fix logic of TRR reading
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2016-11-23
Berk Hess
Convert energyhistory_t to use std::vector
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2016-11-23
Berk Hess
Use templating in checkpoint.cpp
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