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Remove some include order dependencies
2014-08-28
Berk Hess
Fixed two PME issues with MPI+OpenMP
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2014-08-25
Berk Hess
Fixed bugs in vsiteN with OpenMP
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2014-08-24
Berk Hess
Initialize unused velocity constraint components
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2014-08-17
Berk Hess
Halved the cost of the pull communication
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2014-08-14
Berk Hess
Corrected SIMD math overflow documentation
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2014-08-10
Berk Hess
Added checks for TPI + Verlet scheme
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2014-08-05
Berk Hess
Fix hang with LJ-PME and empty domains
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2014-08-02
Berk Hess
Fixed PME bug with high OpenMP thread count
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2014-07-31
Berk Hess
Avoid division by 0 in nbnxn_search
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2014-06-29
Berk Hess
Take LJ-PME into account for table spacing
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2014-06-29
Berk Hess
Updated LJ-PME documentation
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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
Decoupled repl_ex_nst from nstcalcenergy
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2014-06-11
Berk Hess
Made repl_ex time step more readable
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2014-06-10
Berk Hess
Replaced gmx_hostname_num by gmx_physicalnode_id_hash
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2014-06-09
Berk Hess
Set make_ndx max name length and count to 1024
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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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2014-05-22
Berk Hess
Avoid energy drift with verlet-buffer-tolerance
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2014-05-09
Berk Hess
Minor tweaks to the DD setup
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2014-04-29
Berk Hess
Removed truncation of nrdf in v-rescale thermostat
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2014-04-23
Berk Hess
Fixed nbnxn FE list allocation issue
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2014-04-02
Berk Hess
Added LJ-PME and LJ Pot-switch to PME load estimate
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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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2014-03-23
Berk Hess
CUDA cut-off kernels now shift exclusion energies
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2014-03-11
Berk Hess
PME load balancing now works with LJ-PME
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2014-03-06
Berk Hess
Fixed exit with FEP with PME nodes without LJ-PME
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2014-03-05
Berk Hess
Buffer estimate now works with rvd-switch=0
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2014-02-26
Berk Hess
Free-energy now works with the Verlet scheme
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2014-02-25
Berk Hess
Fixes seperate PME nodes without LJ-PME
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2014-02-24
Berk Hess
Implemented LJ-PME nbnxn kernels
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2014-02-24
Berk Hess
Fixed bug with LJ pot-switch in 4xN kernels
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2014-02-19
Berk Hess
Implemented nbnxn LJ switch functions
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2014-01-30
Berk Hess
Made reference SIMD work again
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2014-01-29
Berk Hess
Automated Verlet rlist for NVE simulations
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2013-12-03
Berk Hess
Removed restriction of one reference pull group
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2013-12-02
Berk Hess
Made cutoff-scheme=Verlet the default
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2013-12-02
Berk Hess
Renamed verlet-buffer-drift to verlet-buffer-tolerance
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2013-12-01
Berk Hess
Fixed zero hardware thread count
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2013-11-29
Berk Hess
Created SIMD module
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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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