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corrected log file wall time breakdown
2013-03-27
Berk Hess
corrected log file wall time breakdown
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2013-03-05
Berk Hess
fixed bug with DD cut-off check and PME DLB
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2013-03-05
Berk Hess
fixed recent bug with sorting atoms for GPUs
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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
fixed issues with FEP soft-core and cut-off's
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2013-02-18
Berk Hess
fixed GPU particle gridding performance issue
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2013-02-15
Berk Hess
improved PME load balancing reporting
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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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2013-02-01
Berk Hess
PME-only counters are now reset with -maxh -resethway
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2013-01-18
Berk Hess
thread affinity now uses some topology information
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2013-01-17
Berk Hess
fixed SD+BD integration slowing down with OpenMP threads
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2013-01-17
Berk Hess
improved CUDA kernel performance by pre-loading cj
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2013-01-17
Berk Hess
fixed nbnxn hybrid mode with OpenMP
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2013-01-17
Berk Hess
made PME load balancing + DD DLB more efficient
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2013-01-16
Berk Hess
split off pick_nbnxn_resource from nbnxn_pick_nbnxn
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2013-01-13
Berk Hess
fixed resetting states with parallel Verlet scheme
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2013-01-12
Berk Hess
prepared the nbnxn code for non-x86 SIMD
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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 nbnxn no LJ comb.rule AVX256 PME kernel
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2013-01-10
Berk Hess
fixed bug with Verlet + DD + bonded atom communication
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2013-01-07
Berk Hess
fixed nbnxn AVX-256 Ewald table pointer alignment
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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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2012-12-06
Berk Hess
removed last OpenMP O(nthreads) bottleneck
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2012-12-05
Berk Hess
fixed incorrect virial with virtual sites and OpenMP
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2012-12-05
Berk Hess
fixed segv in Verlet pair-search with trilinic DD
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2012-11-30
Berk Hess
fixed issue with -multi and GPUs
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2012-11-28
Berk Hess
fixed thread pinning with mdrun -multi
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2012-11-28
Berk Hess
extended nbnxn x86 SIMD kernel blendv 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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2012-11-16
Berk Hess
reduced the cost of the nbnxn OpenMP nb-force reduction
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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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2012-11-06
Berk Hess
Merge "Add option to install libcudart" into release-4-6
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2012-11-06
Berk Hess
Merge "don't execute any mpi_info/mpiname in the path...
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2012-11-05
Berk Hess
Merge "updated several things related with OpenMP thread...
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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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2012-10-23
Berk Hess
fixed bondfree.c thread safety with free energy
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2012-10-23
Berk Hess
moved part of nbnxn_search.c to nbnxn_atomdata.c
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2012-10-23
Berk Hess
fixed incorrect LJ energy with GPU and PME load balancing
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2012-10-22
Berk Hess
added OpenMP parallelization for virtual sites
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2012-10-18
Berk Hess
renamed constraint variables rmdr to vir_r_m_dr
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2012-10-18
Berk Hess
added OpenMP parallelization to LINCS projection
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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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2012-10-12
Berk Hess
Merge "Fix illegal barrier in worksharing" into release-4-6
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2012-10-08
Berk Hess
made non-bonded potential shifts mdp options
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2012-10-04
Berk Hess
fixed backward compatibility of tpr files with dihres
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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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2012-07-17
Berk Hess
fix a segfault in sse_mask_init
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2012-07-04
Berk Hess
set default for rcoulomb, rvdw and rlist to -1
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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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2012-04-28
Berk Hess
fixed PME forces with FE, fixes #929 introduced in...
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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 "Merge release-4-5-patches into release-4-6"...
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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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2012-04-24
Berk Hess
Merge "allow -append to overrule unsupported file locking...
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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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2012-03-16
Berk Hess
fixed incorrect table allocation
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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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