biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
enable GPU sharing among tMPI ranks
2013-11-06
Szilard Pall
enable GPU sharing among tMPI ranks
commit
|
commitdiff
|
tree
2013-10-31
Berk Hess
reorganized GPU detection and selection
commit
|
commitdiff
|
tree
2013-10-22
Berk Hess
fixed recent bug with CUDA texture objects
commit
|
commitdiff
|
tree
2013-10-22
Berk Hess
fixed OpenMP threads being pinned to the same cores
commit
|
commitdiff
|
tree
2013-10-10
Berk Hess
fixed nbnxn 4x8 pair search without AVX
commit
|
commitdiff
|
tree
2013-06-03
Berk Hess
fixed deadlock with replica exchange and -maxh
commit
|
commitdiff
|
tree
2013-05-08
Berk Hess
fixed incorrect scaling of cos-acceleration viscosity
commit
|
commitdiff
|
tree
2013-04-26
Berk Hess
PME load balancing now checks for PME grid restrictions
commit
|
commitdiff
|
tree
2013-04-18
Berk Hess
changed mdrun -nsteps to gmx_large_int_t
commit
|
commitdiff
|
tree
2013-04-12
Berk Hess
improved load balancing with Verlet cut-off scheme
commit
|
commitdiff
|
tree
2013-03-27
Berk Hess
removed x86 specifics from nbnxn SIMD kernels
commit
|
commitdiff
|
tree
2013-03-27
Berk Hess
corrected log file wall time breakdown
commit
|
commitdiff
|
tree
2013-03-21
Berk Hess
made PME work with a mix of 1 and more threads
commit
|
commitdiff
|
tree
2013-03-14
Berk Hess
corrected grompp rvdw charge-group radii check
commit
|
commitdiff
|
tree
2013-02-26
Berk Hess
fixed PME time print with -ntomp_pme != -ntomp
commit
|
commitdiff
|
tree
2013-02-20
Berk Hess
added mdrun check for Verlet+perturbed atoms
commit
|
commitdiff
|
tree
2013-02-06
Berk Hess
fixed bug with sd integrator and OpenMP threading
commit
|
commitdiff
|
tree
2013-02-05
Berk Hess
improved load balancing on the GPU
commit
|
commitdiff
|
tree
2013-02-04
Berk Hess
fixed segv in init_forcerec with fr->hwinfo=NULL
commit
|
commitdiff
|
tree
2013-01-17
Berk Hess
improved CUDA kernel performance by pre-loading cj
commit
|
commitdiff
|
tree
2013-01-16
Carsten Kutzner
Made g_tune_pme work correctly again with thread-MPI...
commit
|
commitdiff
|
tree
2013-01-11
Berk Hess
made SHAKE work again with particle decompostion
commit
|
commitdiff
|
tree
2013-01-10
Berk Hess
fixed bug with Verlet + DD + bonded atom communication
commit
|
commitdiff
|
tree
2013-01-10
Erik Lindahl
Revert default rlist/rvdw/rcoulomb to valid values...
commit
|
commitdiff
|
tree
2013-01-02
Berk Hess
minor speed-up and code clean-up in nbnxn kernels
commit
|
commitdiff
|
tree
2012-12-20
Berk Hess
fixed recent bugs in LINCS for derivatives
commit
|
commitdiff
|
tree
2012-12-18
Berk Hess
renamed gmx_x86_simd_macros.h to gmx_simd_macros.h
commit
|
commitdiff
|
tree
2012-12-18
Berk Hess
implemented nbnxn AVX-256 2x(N+N) kernels
commit
|
commitdiff
|
tree
2012-12-11
Berk Hess
reduced PLINCS communication with H-bond constraints
commit
|
commitdiff
|
tree
2012-12-07
Berk Hess
fixed GPU pair-search with GMX_CPU_ACCELERATION=None
commit
|
commitdiff
|
tree
2012-12-05
Berk Hess
fixed incorrect virial with virtual sites and OpenMP
commit
|
commitdiff
|
tree
2012-12-05
Berk Hess
fixed segv in Verlet pair-search with trilinic DD
commit
|
commitdiff
|
tree
2012-11-30
Berk Hess
fixed issue with -multi and GPUs
commit
|
commitdiff
|
tree
2012-11-28
Berk Hess
fixed thread pinning with mdrun -multi
commit
|
commitdiff
|
tree
2012-11-28
Szilard Pall
enable GPU emulation without GPU support
commit
|
commitdiff
|
tree
2012-11-28
Berk Hess
extended nbnxn x86 SIMD kernel blendv support
commit
|
commitdiff
|
tree
2012-11-27
Berk Hess
fixed bug in nbnxn OpenMP non-bonded force reduction
commit
|
commitdiff
|
tree
2012-11-26
Berk Hess
made nbnxn analytical Ewald consistent
commit
|
commitdiff
|
tree
2012-11-26
Berk Hess
added nbnxn analytical Ewald correction kernels
commit
|
commitdiff
|
tree
2012-11-15
Berk Hess
fixed incorrect 1-4 energies with OpenMP + energy groups
commit
|
commitdiff
|
tree
2012-11-14
Berk Hess
fixed nbnxn x86 SIMD non-bonded performance regression
commit
|
commitdiff
|
tree
2012-11-12
Berk Hess
nbnxn CPU force buffer reduction now uses SIMD
commit
|
commitdiff
|
tree
2012-11-05
Berk Hess
updated several things related with OpenMP thread count
commit
|
commitdiff
|
tree
2012-10-26
Berk Hess
fixed incorrect PME load balancing limitation
commit
|
commitdiff
|
tree
2012-10-26
Berk Hess
set the default for nstdhdl to 100
commit
|
commitdiff
|
tree
2012-10-26
Berk Hess
fixed incorrect group energies with nbnxn CPU kernels
commit
|
commitdiff
|
tree
2012-10-22
Roland Schulz
Fix clang 3.2 unintialized variable warnings
commit
|
commitdiff
|
tree
2012-10-18
Berk Hess
renamed constraint variables rmdr to vir_r_m_dr
commit
|
commitdiff
|
tree
2012-10-17
Berk Hess
renamed pme_switch... to pme_loadbal...
commit
|
commitdiff
|
tree
2012-10-16
Berk Hess
made pair-search with GPU 20% faster
commit
|
commitdiff
|
tree
2012-10-08
Berk Hess
made non-bonded potential shifts mdp options
commit
|
commitdiff
|
tree
2012-10-03
Berk Hess
improved the energy conservation with SETTLE
commit
|
commitdiff
|
tree
2012-09-13
Berk Hess
fixed recent bug with grompp check for P-R P-coupling
commit
|
commitdiff
|
tree
2012-08-29
Berk Hess
bug fix for pme.c MPI_COMM_NULL fix dcf8b67e
commit
|
commitdiff
|
tree
2012-08-09
Berk Hess
fixed trjconv not writing velocities with cpt input
commit
|
commitdiff
|
tree
2012-08-06
Berk Hess
fixed incorrect TPI results with dynamic box
commit
|
commitdiff
|
tree
2012-07-18
Berk Hess
fixed DD charge group displacement error check
commit
|
commitdiff
|
tree
2012-06-25
Berk Hess
fixed segv/hang with EM and foreign lambda values
commit
|
commitdiff
|
tree
2012-06-25
Berk Hess
added check for log fp!=NULL when disabling acceleration
commit
|
commitdiff
|
tree
2012-05-24
Berk Hess
now mdrun always initializes MPI
commit
|
commitdiff
|
tree
2012-05-21
Berk Hess
grompp now retains the order of bonds converted to...
commit
|
commitdiff
|
tree
2012-05-21
Berk Hess
re-introduced fix for real/double issue in gmx_density
commit
|
commitdiff
|
tree
2012-05-08
Berk Hess
fixed mdrun -cpi SD and pcoupl initialization
commit
|
commitdiff
|
tree
2012-04-27
Berk Hess
fixed segv in TPI with PME, fixes #927
commit
|
commitdiff
|
tree
2012-04-27
Berk Hess
changed PME MPI_Comm comparisions to MPI_COMM_NULL...
commit
|
commitdiff
|
tree
2012-04-27
Berk Hess
changed number of iatoms for F_SETTLE from 1 to 3
commit
|
commitdiff
|
tree
2012-04-26
Berk Hess
added support for graphs not starting at 0
commit
|
commitdiff
|
tree
2012-04-26
Berk Hess
Merge release-4-5-patches into release-4-6
commit
|
commitdiff
|
tree
2012-04-26
Berk Hess
fixed the reported temperature with Brownian dynamics
commit
|
commitdiff
|
tree
2012-04-26
Berk Hess
fixed dispersion correction with parallel EM
commit
|
commitdiff
|
tree
2012-04-25
Berk Hess
replaced PPPM by P3M-AD: a few lines in pme.c
commit
|
commitdiff
|
tree
2012-04-25
Berk Hess
fixed initial COM motion removal with multiple groups
commit
|
commitdiff
|
tree
2012-04-18
Berk Hess
fixed segfault in graph code with coordinate subsets
commit
|
commitdiff
|
tree
2012-04-18
Berk Hess
allow -append to overrule unsupported file locking
commit
|
commitdiff
|
tree
2012-04-17
Berk Hess
changed mdrun file locking not supported error to a...
commit
|
commitdiff
|
tree
2012-04-16
Berk Hess
changed default for nstxout, nstvout and nstlog
commit
|
commitdiff
|
tree
2012-04-16
Berk Hess
checkpoint files now contain a double precision flag
commit
|
commitdiff
|
tree
2012-03-27
Berk Hess
added correction for PME virial with non-linear virtual...
commit
|
commitdiff
|
tree
2012-03-23
Berk Hess
fixed g_bar xvg reading issue
commit
|
commitdiff
|
tree
2012-03-17
Berk Hess
fixed increasing memory usage with SHAKE and DD
commit
|
commitdiff
|
tree
2012-03-13
Berk Hess
mdrun -npme without PME or with PD now generates a...
commit
|
commitdiff
|
tree
2012-03-05
Berk Hess
fixed g_anaeig incorrect multiple extremes, fixes #870
commit
|
commitdiff
|
tree
2012-03-05
Berk Hess
added check for mass-weighting with g_anaeig -entropy...
commit
|
commitdiff
|
tree
2012-03-05
Berk Hess
removed initial temperature with OpenMM, fixes #757
commit
|
commitdiff
|
tree
2012-02-28
Berk Hess
fixed array index out of bounds in EM force trr storage
commit
|
commitdiff
|
tree
2012-02-26
Berk Hess
use separate PME nodes with #nodes>18
commit
|
commitdiff
|
tree
2012-02-23
Berk Hess
added tpx file tag string
commit
|
commitdiff
|
tree
2012-02-20
Berk Hess
changed default epsilon-rf value to 0
commit
|
commitdiff
|
tree
2012-02-10
Berk Hess
fixed gmxcheck segv with tpr files without AdResS
commit
|
commitdiff
|
tree
2012-02-06
Berk Hess
Fixed bug with COM motion removal on part of the system
commit
|
commitdiff
|
tree
2012-02-02
Berk Hess
Improved the accuracy of the sd1 integrator
commit
|
commitdiff
|
tree
2011-11-27
Berk Hess
fixed pull constraint periodicity consistency check...
commit
|
commitdiff
|
tree
2011-11-15
Berk Hess
fixed dd load print frequency with nsteps=-1, fixes...
commit
|
commitdiff
|
tree
2011-10-13
Berk Hess
fixed pull constraining doing nothing, fixes #825
commit
|
commitdiff
|
tree
2011-10-06
Berk Hess
fixed segv in parallel replica exchange
commit
|
commitdiff
|
tree
2011-09-19
Berk Hess
added grompp check for posres+pcoupl+refcoord_scaling=no
commit
|
commitdiff
|
tree
2011-09-15
Berk Hess
mdrun -multi -cpi now checks if simulations parts are...
commit
|
commitdiff
|
tree
2011-09-13
Berk Hess
fixed grompp issue with decoupling and virtual sites
commit
|
commitdiff
|
tree
2011-09-05
Berk Hess
made allocation for LINCS with particle decomposition...
commit
|
commitdiff
|
tree
2011-08-29
Berk Hess
fixed incorrect pV term in the energy file
commit
|
commitdiff
|
tree
next