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Merge branch release-5-1 into release-2016
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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2016-06-14
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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2015-04-17
Berk Hess
Correct -ntmpi auto for intel nehalem and older
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2015-03-05
Berk Hess
Made DD exclusion processing more efficient
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2015-02-12
Berk Hess
Re-fixed PME bug with high OpenMP thread count
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2015-01-21
Berk Hess
Corrected RDTSCP warning text
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2014-12-11
Berk Hess
Added grompp error for pulling to negative distance
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2014-12-09
Berk Hess
Fix recent bug with trilinic 1D DD
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2014-11-24
David van der Spoel
Added warnings for ewald-geometry and surface-epsilon
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2014-10-07
Berk Hess
Fixes issue with vsiten and Verlet buffers
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2014-09-09
Berk Hess
Fixed DD state collection issue
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2014-09-08
Berk Hess
Check for implicit solvent + Verlet scheme
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2014-08-25
Berk Hess
Fixed bugs in vsiteN with OpenMP
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2014-08-02
Berk Hess
Fixed PME bug with high OpenMP thread count
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2014-07-31
Berk Hess
Avoid division by 0 in nbnxn_search
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2014-07-28
Christian Wennberg
Fix overflow in LJ-PME nbnxn kernels
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2014-06-20
Berk Hess
Fixed shells with particle decomposition
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2014-06-10
Berk Hess
Replaced gmx_hostname_num by gmx_physicalnode_id_hash
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2014-06-02
Berk Hess
Fixed g_energy Einstein viscosity
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2014-03-24
Berk Hess
Adds cut-off checks for triclinic domain decomposition
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2013-12-03
Berk Hess
Removed restriction of one reference pull group
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2013-11-15
Berk Hess
corrected potential nbnxn SIMD memory issue
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2013-11-08
Berk Hess
fix nbnxn atom sorting with distant bondeds
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2013-11-06
Szilard Pall
enable GPU sharing among tMPI ranks
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2013-10-31
Berk Hess
reorganized GPU detection and selection
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2013-10-22
Berk Hess
fixed recent bug with CUDA texture objects
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2013-10-22
Berk Hess
fixed OpenMP threads being pinned to the same cores
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2013-10-10
Berk Hess
fixed nbnxn 4x8 pair search without AVX
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2013-06-03
Berk Hess
fixed deadlock with replica exchange and -maxh
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2013-05-08
Berk Hess
fixed incorrect scaling of cos-acceleration viscosity
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2013-04-26
Berk Hess
PME load balancing now checks for PME grid restrictions
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2013-04-18
Berk Hess
changed mdrun -nsteps to gmx_large_int_t
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2013-04-12
Berk Hess
improved load balancing with Verlet cut-off scheme
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2013-03-27
Berk Hess
removed x86 specifics from nbnxn SIMD kernels
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2013-03-27
Berk Hess
corrected log file wall time breakdown
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2013-03-21
Berk Hess
made PME work with a mix of 1 and more threads
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2013-03-14
Berk Hess
corrected grompp rvdw charge-group radii check
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2013-02-26
Berk Hess
fixed PME time print with -ntomp_pme != -ntomp
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2013-02-20
Berk Hess
added mdrun check for Verlet+perturbed atoms
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2013-02-06
Berk Hess
fixed bug with sd integrator and OpenMP threading
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2013-02-05
Berk Hess
improved load balancing on the GPU
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2013-02-04
Berk Hess
fixed segv in init_forcerec with fr->hwinfo=NULL
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2013-01-17
Berk Hess
improved CUDA kernel performance by pre-loading cj
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2013-01-16
Carsten Kutzner
Made g_tune_pme work correctly again with thread-MPI...
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2013-01-11
Berk Hess
made SHAKE work again with particle decompostion
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2013-01-10
Berk Hess
fixed bug with Verlet + DD + bonded atom communication
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2013-01-10
Erik Lindahl
Revert default rlist/rvdw/rcoulomb to valid values...
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2013-01-02
Berk Hess
minor speed-up and code clean-up in nbnxn kernels
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2012-12-20
Berk Hess
fixed recent bugs in LINCS for derivatives
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2012-12-18
Berk Hess
renamed gmx_x86_simd_macros.h to gmx_simd_macros.h
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2012-12-18
Berk Hess
implemented nbnxn AVX-256 2x(N+N) kernels
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2012-12-11
Berk Hess
reduced PLINCS communication with H-bond constraints
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2012-12-07
Berk Hess
fixed GPU pair-search with GMX_CPU_ACCELERATION=None
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