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enable GPU emulation without GPU support
2012-11-28
Szilard Pall
enable GPU emulation without GPU support
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2012-11-27
Berk Hess
fixed bug in nbnxn OpenMP non-bonded force reduction
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2012-11-26
Berk Hess
made nbnxn analytical Ewald consistent
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2012-11-26
Berk Hess
added nbnxn analytical Ewald correction kernels
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2012-11-15
Berk Hess
fixed incorrect 1-4 energies with OpenMP + energy groups
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2012-11-14
Berk Hess
fixed nbnxn x86 SIMD non-bonded performance regression
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2012-11-12
Berk Hess
nbnxn CPU force buffer reduction now uses SIMD
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2012-11-05
Berk Hess
updated several things related with OpenMP thread count
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2012-10-26
Berk Hess
fixed incorrect PME load balancing limitation
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2012-10-26
Berk Hess
set the default for nstdhdl to 100
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2012-10-26
Berk Hess
fixed incorrect group energies with nbnxn CPU kernels
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2012-10-22
Roland Schulz
Fix clang 3.2 unintialized variable warnings
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2012-10-18
Berk Hess
renamed constraint variables rmdr to vir_r_m_dr
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2012-10-17
Berk Hess
renamed pme_switch... to pme_loadbal...
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2012-10-16
Berk Hess
made pair-search with GPU 20% faster
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2012-10-08
Berk Hess
made non-bonded potential shifts mdp options
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2012-10-03
Berk Hess
improved the energy conservation with SETTLE
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2012-09-13
Berk Hess
fixed recent bug with grompp check for P-R P-coupling
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2012-08-29
Berk Hess
bug fix for pme.c MPI_COMM_NULL fix dcf8b67e
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2012-08-09
Berk Hess
fixed trjconv not writing velocities with cpt input
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2012-08-06
Berk Hess
fixed incorrect TPI results with dynamic box
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2012-07-18
Berk Hess
fixed DD charge group displacement error check
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2012-06-25
Berk Hess
fixed segv/hang with EM and foreign lambda values
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2012-06-25
Berk Hess
added check for log fp!=NULL when disabling acceleration
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2012-05-24
Berk Hess
now mdrun always initializes MPI
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2012-05-21
Berk Hess
grompp now retains the order of bonds converted to...
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2012-05-21
Berk Hess
re-introduced fix for real/double issue in gmx_density
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2012-05-08
Berk Hess
fixed mdrun -cpi SD and pcoupl initialization
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2012-04-27
Berk Hess
fixed segv in TPI with PME, fixes #927
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2012-04-27
Berk Hess
changed PME MPI_Comm comparisions to MPI_COMM_NULL...
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2012-04-27
Berk Hess
changed number of iatoms for F_SETTLE from 1 to 3
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2012-04-26
Berk Hess
added support for graphs not starting at 0
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2012-04-26
Berk Hess
Merge release-4-5-patches into release-4-6
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2012-04-26
Berk Hess
fixed the reported temperature with Brownian dynamics
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2012-04-26
Berk Hess
fixed dispersion correction with parallel EM
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2012-04-25
Berk Hess
replaced PPPM by P3M-AD: a few lines in pme.c
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2012-04-25
Berk Hess
fixed initial COM motion removal with multiple groups
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2012-04-18
Berk Hess
fixed segfault in graph code with coordinate subsets
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2012-04-18
Berk Hess
allow -append to overrule unsupported file locking
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2012-04-17
Berk Hess
changed mdrun file locking not supported error to a...
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2012-04-16
Berk Hess
changed default for nstxout, nstvout and nstlog
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2012-04-16
Berk Hess
checkpoint files now contain a double precision flag
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2012-03-27
Berk Hess
added correction for PME virial with non-linear virtual...
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2012-03-23
Berk Hess
fixed g_bar xvg reading issue
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2012-03-17
Berk Hess
fixed increasing memory usage with SHAKE and DD
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2012-03-13
Berk Hess
mdrun -npme without PME or with PD now generates a...
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2012-03-05
Berk Hess
fixed g_anaeig incorrect multiple extremes, fixes #870
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2012-03-05
Berk Hess
added check for mass-weighting with g_anaeig -entropy...
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2012-03-05
Berk Hess
removed initial temperature with OpenMM, fixes #757
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2012-02-28
Berk Hess
fixed array index out of bounds in EM force trr storage
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2012-02-26
Berk Hess
use separate PME nodes with #nodes>18
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2012-02-23
Berk Hess
added tpx file tag string
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2012-02-20
Berk Hess
changed default epsilon-rf value to 0
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2012-02-10
Berk Hess
fixed gmxcheck segv with tpr files without AdResS
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2012-02-06
Berk Hess
Fixed bug with COM motion removal on part of the system
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2012-02-02
Berk Hess
Improved the accuracy of the sd1 integrator
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2011-11-27
Berk Hess
fixed pull constraint periodicity consistency check...
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2011-11-15
Berk Hess
fixed dd load print frequency with nsteps=-1, fixes...
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2011-10-13
Berk Hess
fixed pull constraining doing nothing, fixes #825
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2011-10-06
Berk Hess
fixed segv in parallel replica exchange
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2011-09-19
Berk Hess
added grompp check for posres+pcoupl+refcoord_scaling=no
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2011-09-15
Berk Hess
mdrun -multi -cpi now checks if simulations parts are...
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2011-09-13
Berk Hess
fixed grompp issue with decoupling and virtual sites
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2011-09-05
Berk Hess
made allocation for LINCS with particle decomposition...
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2011-08-29
Berk Hess
fixed incorrect pV term in the energy file
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2011-08-22
Berk Hess
fixed operation on closed file structure in gmx_rmsdist...
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2011-08-22
Berk Hess
fixed possible infinite loop when reading atom types...
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2011-08-15
Berk Hess
fixed incorrect pointer assignment in g_protonate
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2011-08-12
Berk Hess
implemented full exclusion support for the charge-group...
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2011-08-10
Berk Hess
removed npmenodes mismatch warning in read_checkpoint...
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2011-08-10
Berk Hess
removed fatal_error for prime number of nodes when...
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