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Fixed bugs in vsiteN with OpenMP
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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2014-06-24
Berk Hess
Fixed the sign of mass perturbed contribution
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2014-06-20
Berk Hess
Fix g_mindist with pbc=XY
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2014-06-20
Berk Hess
Fixed shells with particle decomposition
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2014-06-18
Berk Hess
Fixed sign error in posres dvdl
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2014-06-17
Berk Hess
Updated mdrun -npme documentation
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2014-06-17
Berk Hess
Removed rounding issue in nbnxn Ewald table
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2014-06-14
Berk Hess
Fixed PME bug with #OpenMP-threads a large prime
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2014-06-13
Berk Hess
Changed appending file name error message
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2014-06-13
Berk Hess
Made shells work with the Verlet scheme
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2014-06-12
Berk Hess
Fixed perturbed wall interactions
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2014-06-12
Berk Hess
Made gmxcheck -rmsd work again with forces
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2014-06-11
Berk Hess
Made repl_ex time step more readable
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2014-06-05
Berk Hess
Fixed shift and switch modifiers, particularly for...
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2014-06-05
Berk Hess
Fix constraint virial with multiple time stepping
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2014-06-02
Berk Hess
Fixed g_energy Einstein viscosity
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2014-04-29
Berk Hess
Removed truncation of nrdf in v-rescale thermostat
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2014-03-24
Berk Hess
Adds cut-off checks for triclinic domain decomposition
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2014-03-23
Berk Hess
Fixed bug in parallel v/f constraining
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2013-11-26
Berk Hess
Fixed return value of gmx_mtop_bondeds_free_energy
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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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2013-11-07
Berk Hess
corrected dynamic load balancing when sharing GPUs
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2013-11-05
Berk Hess
GPU detection is done once per physical node
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2013-11-05
Berk Hess
removed (harmless) left-over in nbnxn SIMD kernels
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2013-10-31
Berk Hess
reorganized GPU detection and selection
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2013-10-29
Berk Hess
corrected volume with serial NPT replica exchange
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2013-10-28
Berk Hess
improved the nbnxn buffer size estimate with GPUs
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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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2013-10-16
Berk Hess
avoid division by zero in SIMD angles and dihedrals
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2013-10-16
Berk Hess
fixed a half bin misalignment in gmx_vanhove -or
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2013-10-11
Berk Hess
introduced general 4-wide SIMD support
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2013-10-10
Berk Hess
fixed nbnxn 4x8 pair search without AVX
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2013-10-02
Berk Hess
Fixes reaction field free energy bug
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2013-09-24
Berk Hess
optimized generic SIMD invsqrt
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2013-09-21
Berk Hess
fixed multiple distance restraints with OpenMP
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2013-09-18
Berk Hess
made free energy PME kernel 40% faster
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2013-09-16
Berk Hess
mdrun without OpenMP with thread-MPI now uses all cores
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2013-09-13
Berk Hess
corrected grompp constraint/DOF warning with vsites
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2013-08-25
Berk Hess
introduced nbnxn data structure for bounding boxes
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2013-08-20
Berk Hess
fixed parallel normal modes with PME
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2013-07-24
Berk Hess
implemented plain-C SIMD macros for reference
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2013-06-20
Berk Hess
fixed SD and BD integrator OpenMP performance
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2013-06-20
Berk Hess
flops table now reports CUDA analytical Ewald
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2013-06-14
Berk Hess
fixed minor g_bar output issues
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2013-06-05
Berk Hess
fixed DD internal state corruption with energy minimization
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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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2013-04-29
Berk Hess
general SIMD acceleration for angles+dihedrals
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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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2013-03-05
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
added mdrun check for Verlet+perturbed atoms
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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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