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Avoid division by zero is pruning part calculation
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Remove outdated CUDA version check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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2016-11-01
Berk Hess
Fix time label print in gmx vanhove
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2016-10-15
Berk Hess
Move energyhistory_t out of t_state
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2016-10-13
Teemu Murtola
Use gmx_mtop_t in selections, part 2
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2016-10-13
Berk Hess
Extend mtop_lookup.h
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2016-10-12
Mark Abraham
Make regressiontests updater build work for master...
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2016-10-12
Berk Hess
Fixed exception in usused result
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2016-10-12
Berk Hess
Refactor NPT energy calculation
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2016-10-12
Berk Hess
Restructure leap-frog integrators
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2016-10-11
Berk Hess
Speed up mtop_util atom lookup
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2016-10-10
Aleksei Iupinov
Fix trivial PME memory leaks
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2016-10-07
David van der Spoel
Modularize electric field handling
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2016-10-07
Berk Hess
Changed fr->f_novirsum to PaddedRVecVector
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2016-09-16
Berk Hess
Merge branch release-2016
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2016-09-13
Berk Hess
Moved expanded ensemble history to pointer in t_state
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2016-09-06
Berk Hess
Fix bug with conjugate-gradient and OpenMP
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2016-09-05
Berk Hess
Re-enable flexible constraints with DD
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2016-09-04
Berk Hess
Merge branch release-2016
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2016-09-03
Berk Hess
Clean up PME flags variable use
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2016-09-02
Berk Hess
Merge branch release-5-1 into release-2016
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2016-08-24
Berk Hess
Fix Ewald surface+3DC corrections
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2016-08-24
Berk Hess
Merge branch release-5-1 into release-2016
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2016-08-23
Berk Hess
Remove variable precision gro writing
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2016-08-17
Berk Hess
Fixed opening of wall table files
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2016-08-10
Berk Hess
Fix deadlock with thread-MPI
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2016-08-09
Berk Hess
Fix twin-cutoff for GPU LJ pot-switch
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2016-07-05
Berk Hess
Add checks for too much memory in g_nmeig
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2016-06-20
Berk Hess
Increased tpx_incompatible_version to 30
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2016-06-14
Berk Hess
Fix OpenCL error with empty domains
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2016-06-14
Szilárd Páll
Fix CUDA build with multiple compilation units
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2016-05-09
Erik Lindahl
Improved description for GPU/CPU time ratio
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2016-04-20
Berk Hess
Fix pull legend with external potential
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2016-04-14
Berk Hess
Add QMMM checks
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2016-03-31
Berk Hess
Fix includes in readpull.cpp
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2016-03-22
Berk Hess
Make gmx vanhove work without PBC
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2016-03-21
Berk Hess
Moved pull initialization back to mdrunner
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2016-03-19
Mark Abraham
Fix warning from GCC 6
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2016-03-09
Berk Hess
Fix Ewald 3DC dipole with Verlet scheme
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2016-02-19
Mark Abraham
Merge branch release-5-1
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2016-02-17
Berk Hess
Renamed nbnxn static const ints
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2016-02-05
Berk Hess
Fix incorrect cmap parsing
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2016-01-29
Berk Hess
Added documentation for pme grid indexing
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2016-01-29
Berk Hess
Fix TPI ignoring PME mesh contributions.
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2016-01-29
Berk Hess
Update -ntomp_pme -npme check
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2016-01-20
Ansgar Esztermann
Add missing initialization in nbnxn_pairlist_t
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2015-12-20
Berk Hess
Merge release-5-1 into master
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2015-12-19
Berk Hess
Bring performance estimation up to date
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2015-12-11
Berk Hess
Fix bug with pull group weights
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2015-12-02
Berk Hess
Increase pdb chain ids to 62 in output
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2015-12-01
Berk Hess
Pull group count for coords stored in tpr
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2015-11-25
Mark Abraham
Fix logic of dd_print_missing_interactions exit
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2015-11-19
Berk Hess
Removed mdrun fatal_error with P3M-AD
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2015-11-18
Berk Hess
Removed Reaction-Field-nec
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2015-11-11
Berk Hess
Fixed (harmless) fp exception in wallcycle_sum
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2015-11-09
Berk Hess
Correct LINCS dHdl contribution
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2015-11-05
Vedran Miletić
Update explanation of replica exchange output
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2015-11-03
Mark Abraham
Merge branch release-5-1
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2015-09-16
Berk Hess
Split nbnxn_grid.c off from nbnxn_search.c
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2015-09-15
Berk Hess
Detect incorrect cycle counting
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2015-08-25
Berk Hess
Simplify changing the tpx_version
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2015-08-12
Berk Hess
Added const qualifiers to core MD routines
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2015-06-30
Berk Hess
Fix inconsistent OpenMP automation
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2015-06-26
Alexey Shvetsov
Fix recent compilation issue in pullcode
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2015-06-22
Berk Hess
Fix g_energy average/RMSD bug
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2015-05-23
Berk Hess
Removed static from variables in gmx_lapack
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2015-05-13
Berk Hess
Fixed CUDA error with empty domains
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2015-05-11
Berk Hess
Changed FFTW warning from AVX to no SSE
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2015-05-07
Berk Hess
Removed non-ff atomtypes from oplsaa and charmm27
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2015-05-04
Berk Hess
Fixed GPU non-local F copy local conditional
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2015-04-28
Berk Hess
Re-enabled FMA for AVX-128-FMA
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2015-04-22
Berk Hess
Merge branch 'release-5-0'
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