| 2013-03-14 |
Berk Hess | corrected grompp rvdw charge-group radii check
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commit | commitdiff | tree |
| 2013-02-26 |
Berk Hess | fixed PME time print with -ntomp_pme != -ntomp
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commit | commitdiff | tree |
| 2013-02-06 |
Berk Hess | fixed bug with sd integrator and OpenMP threading
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commit | commitdiff | tree |
| 2013-02-05 |
Berk Hess | improved load balancing on the GPU
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commit | commitdiff | tree |
| 2013-02-04 |
Berk Hess | fixed segv in init_forcerec with fr->hwinfo=NULL
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commit | commitdiff | tree |
| 2013-01-17 |
Berk Hess | improved CUDA kernel performance by pre-loading cj
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commit | commitdiff | tree |
| 2013-01-16 |
Carsten Kutzner | Made g_tune_pme work correctly again with thread-MPI...
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commit | commitdiff | tree |
| 2013-01-11 |
Berk Hess | made SHAKE work again with particle decompostion
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commit | commitdiff | tree |
| 2013-01-10 |
Berk Hess | fixed bug with Verlet + DD + bonded atom communication
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commit | commitdiff | tree |
| 2013-01-10 |
Erik Lindahl | Revert default rlist/rvdw/rcoulomb to valid values...
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commit | commitdiff | tree |
| 2013-01-02 |
Berk Hess | minor speed-up and code clean-up in nbnxn kernels
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commit | commitdiff | tree |
| 2012-12-20 |
Berk Hess | fixed recent bugs in LINCS for derivatives
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commit | commitdiff | tree |
| 2012-12-18 |
Berk Hess | renamed gmx_x86_simd_macros.h to gmx_simd_macros.h
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commit | commitdiff | tree |
| 2012-12-18 |
Berk Hess | implemented nbnxn AVX-256 2x(N+N) kernels
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commit | commitdiff | tree |
| 2012-12-11 |
Berk Hess | reduced PLINCS communication with H-bond constraints
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commit | commitdiff | tree |
| 2012-12-07 |
Berk Hess | fixed GPU pair-search with GMX_CPU_ACCELERATION=None
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commit | commitdiff | tree |
| 2012-12-05 |
Berk Hess | fixed incorrect virial with virtual sites and OpenMP
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commit | commitdiff | tree |
| 2012-12-05 |
Berk Hess | fixed segv in Verlet pair-search with trilinic DD
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commit | commitdiff | tree |
| 2012-11-30 |
Berk Hess | fixed issue with -multi and GPUs
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commit | commitdiff | tree |
| 2012-11-28 |
Berk Hess | fixed thread pinning with mdrun -multi
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commit | commitdiff | tree |
| 2012-11-28 |
Szilard Pall | enable GPU emulation without GPU support
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commit | commitdiff | tree |
| 2012-11-28 |
Berk Hess | extended nbnxn x86 SIMD kernel blendv support
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commit | commitdiff | tree |
| 2012-11-27 |
Berk Hess | fixed bug in nbnxn OpenMP non-bonded force reduction
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commit | commitdiff | tree |
| 2012-11-26 |
Berk Hess | made nbnxn analytical Ewald consistent
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commit | commitdiff | tree |
| 2012-11-26 |
Berk Hess | added nbnxn analytical Ewald correction kernels
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commit | commitdiff | tree |
| 2012-11-15 |
Berk Hess | fixed incorrect 1-4 energies with OpenMP + energy groups
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commit | commitdiff | tree |
| 2012-11-14 |
Berk Hess | fixed nbnxn x86 SIMD non-bonded performance regression
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commit | commitdiff | tree |
| 2012-11-12 |
Berk Hess | nbnxn CPU force buffer reduction now uses SIMD
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commit | commitdiff | tree |
| 2012-11-05 |
Berk Hess | updated several things related with OpenMP thread count
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commit | commitdiff | tree |
| 2012-10-26 |
Berk Hess | fixed incorrect PME load balancing limitation
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commit | commitdiff | tree |
| 2012-10-26 |
Berk Hess | set the default for nstdhdl to 100
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commit | commitdiff | tree |
| 2012-10-26 |
Berk Hess | fixed incorrect group energies with nbnxn CPU kernels
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commit | commitdiff | tree |
| 2012-10-22 |
Roland Schulz | Fix clang 3.2 unintialized variable warnings
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commit | commitdiff | tree |
| 2012-10-18 |
Berk Hess | renamed constraint variables rmdr to vir_r_m_dr
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commit | commitdiff | tree |
| 2012-10-17 |
Berk Hess | renamed pme_switch... to pme_loadbal...
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commit | commitdiff | tree |
| 2012-10-16 |
Berk Hess | made pair-search with GPU 20% faster
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commit | commitdiff | tree |
| 2012-10-08 |
Berk Hess | made non-bonded potential shifts mdp options
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commit | commitdiff | tree |
| 2012-10-03 |
Berk Hess | improved the energy conservation with SETTLE
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commit | commitdiff | tree |
| 2012-09-13 |
Berk Hess | fixed recent bug with grompp check for P-R P-coupling
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commit | commitdiff | tree |
| 2012-08-29 |
Berk Hess | bug fix for pme.c MPI_COMM_NULL fix dcf8b67e
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commit | commitdiff | tree |
| 2012-08-09 |
Berk Hess | fixed trjconv not writing velocities with cpt input
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commit | commitdiff | tree |
| 2012-08-06 |
Berk Hess | fixed incorrect TPI results with dynamic box
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commit | commitdiff | tree |
| 2012-07-18 |
Berk Hess | fixed DD charge group displacement error check
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commit | commitdiff | tree |
| 2012-06-25 |
Berk Hess | fixed segv/hang with EM and foreign lambda values
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commit | commitdiff | tree |
| 2012-06-25 |
Berk Hess | added check for log fp!=NULL when disabling acceleration
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commit | commitdiff | tree |
| 2012-05-24 |
Berk Hess | now mdrun always initializes MPI
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commit | commitdiff | tree |
| 2012-05-21 |
Berk Hess | grompp now retains the order of bonds converted to...
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commit | commitdiff | tree |
| 2012-05-21 |
Berk Hess | re-introduced fix for real/double issue in gmx_density
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commit | commitdiff | tree |
| 2012-05-08 |
Berk Hess | fixed mdrun -cpi SD and pcoupl initialization
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commit | commitdiff | tree |
| 2012-04-27 |
Berk Hess | fixed segv in TPI with PME, fixes #927
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commit | commitdiff | tree |
| 2012-04-27 |
Berk Hess | changed PME MPI_Comm comparisions to MPI_COMM_NULL...
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commit | commitdiff | tree |
| 2012-04-27 |
Berk Hess | changed number of iatoms for F_SETTLE from 1 to 3
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commit | commitdiff | tree |
| 2012-04-26 |
Berk Hess | added support for graphs not starting at 0
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commit | commitdiff | tree |
| 2012-04-26 |
Berk Hess | Merge release-4-5-patches into release-4-6
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commit | commitdiff | tree |
| 2012-04-26 |
Berk Hess | fixed the reported temperature with Brownian dynamics
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commit | commitdiff | tree |
| 2012-04-26 |
Berk Hess | fixed dispersion correction with parallel EM
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commit | commitdiff | tree |
| 2012-04-25 |
Berk Hess | replaced PPPM by P3M-AD: a few lines in pme.c
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commit | commitdiff | tree |
| 2012-04-25 |
Berk Hess | fixed initial COM motion removal with multiple groups
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commit | commitdiff | tree |
| 2012-04-18 |
Berk Hess | fixed segfault in graph code with coordinate subsets
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commit | commitdiff | tree |
| 2012-04-18 |
Berk Hess | allow -append to overrule unsupported file locking
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commit | commitdiff | tree |
| 2012-04-17 |
Berk Hess | changed mdrun file locking not supported error to a...
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commit | commitdiff | tree |
| 2012-04-16 |
Berk Hess | changed default for nstxout, nstvout and nstlog
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commit | commitdiff | tree |
| 2012-04-16 |
Berk Hess | checkpoint files now contain a double precision flag
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commit | commitdiff | tree |
| 2012-03-27 |
Berk Hess | added correction for PME virial with non-linear virtual...
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commit | commitdiff | tree |
| 2012-03-23 |
Berk Hess | fixed g_bar xvg reading issue
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commit | commitdiff | tree |
| 2012-03-17 |
Berk Hess | fixed increasing memory usage with SHAKE and DD
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commit | commitdiff | tree |
| 2012-03-13 |
Berk Hess | mdrun -npme without PME or with PD now generates a...
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commit | commitdiff | tree |
| 2012-03-05 |
Berk Hess | fixed g_anaeig incorrect multiple extremes, fixes #870
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commit | commitdiff | tree |
| 2012-03-05 |
Berk Hess | added check for mass-weighting with g_anaeig -entropy...
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commit | commitdiff | tree |
| 2012-03-05 |
Berk Hess | removed initial temperature with OpenMM, fixes #757
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commit | commitdiff | tree |
| 2012-02-28 |
Berk Hess | fixed array index out of bounds in EM force trr storage
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commit | commitdiff | tree |
| 2012-02-26 |
Berk Hess | use separate PME nodes with #nodes>18
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commit | commitdiff | tree |
| 2012-02-23 |
Berk Hess | added tpx file tag string
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commit | commitdiff | tree |
| 2012-02-20 |
Berk Hess | changed default epsilon-rf value to 0
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commit | commitdiff | tree |
| 2012-02-10 |
Berk Hess | fixed gmxcheck segv with tpr files without AdResS
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commit | commitdiff | tree |
| 2012-02-06 |
Berk Hess | Fixed bug with COM motion removal on part of the system
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commit | commitdiff | tree |
| 2012-02-02 |
Berk Hess | Improved the accuracy of the sd1 integrator
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commit | commitdiff | tree |
| 2011-11-27 |
Berk Hess | fixed pull constraint periodicity consistency check...
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commit | commitdiff | tree |
| 2011-11-15 |
Berk Hess | fixed dd load print frequency with nsteps=-1, fixes...
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commit | commitdiff | tree |
| 2011-10-13 |
Berk Hess | fixed pull constraining doing nothing, fixes #825
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commit | commitdiff | tree |
| 2011-10-06 |
Berk Hess | fixed segv in parallel replica exchange
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commit | commitdiff | tree |
| 2011-09-19 |
Berk Hess | added grompp check for posres+pcoupl+refcoord_scaling=no
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commit | commitdiff | tree |
| 2011-09-15 |
Berk Hess | mdrun -multi -cpi now checks if simulations parts are...
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commit | commitdiff | tree |
| 2011-09-13 |
Berk Hess | fixed grompp issue with decoupling and virtual sites
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commit | commitdiff | tree |
| 2011-09-05 |
Berk Hess | made allocation for LINCS with particle decomposition...
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commit | commitdiff | tree |
| 2011-08-29 |
Berk Hess | fixed incorrect pV term in the energy file
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commit | commitdiff | tree |
| 2011-08-22 |
Berk Hess | fixed operation on closed file structure in gmx_rmsdist...
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commit | commitdiff | tree |
| 2011-08-22 |
Berk Hess | fixed possible infinite loop when reading atom types...
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commit | commitdiff | tree |
| 2011-08-15 |
Berk Hess | fixed incorrect pointer assignment in g_protonate
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commit | commitdiff | tree |
| 2011-08-12 |
Berk Hess | implemented full exclusion support for the charge-group...
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commit | commitdiff | tree |
| 2011-08-10 |
Berk Hess | removed npmenodes mismatch warning in read_checkpoint...
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commit | commitdiff | tree |
| 2011-08-10 |
Berk Hess | removed fatal_error for prime number of nodes when...
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commit | commitdiff | tree |
| 2011-08-02 |
Berk Hess | made trjconv -novel work again, fixes #722
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commit | commitdiff | tree |
| 2011-07-13 |
Berk Hess | fixed div by 0 in compute_io, fixes #778
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commit | commitdiff | tree |
| 2011-06-23 |
Berk Hess | tpbconv can now read cpt files, fixes #741
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commit | commitdiff | tree |
| 2011-06-22 |
Berk Hess | fixed convergence of multiple pull constraints
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commit | commitdiff | tree |
| 2011-06-10 |
Berk Hess | fixed grompp enx Nose-Hoover Xi reading, fixes #759
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commit | commitdiff | tree |
| 2011-06-09 |
Berk Hess | fixed dirrent_t memory allocation issue on Solaris...
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commit | commitdiff | tree |
| 2011-05-17 |
Berk Hess | fixed minor memory leak with particle decomposition...
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commit | commitdiff | tree |
| 2011-05-12 |
Berk Hess | removed memory allocation/free during constraining
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commit | commitdiff | tree |
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