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Also print 1x1 pair-list setup to log
2017-11-16
Berk Hess
Also print 1x1 pair-list setup to log
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2017-11-02
Berk Hess
Fix Ekin at step 0 with COM removal
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2017-11-02
Berk Hess
Add missing Ewald correction for pme-user
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2017-10-30
Berk Hess
Remove unused sign parameter from dih_angle()
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2017-10-29
Berk Hess
Remove incorrect comment for CHARMM tips3p
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2017-10-24
Berk Hess
Fix gmx check for tprs with different #atoms
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2017-10-23
Berk Hess
Fix incorrect dV/dlambda for walls
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2017-10-21
Berk Hess
Merge "Merge branch release-2016"
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2017-10-20
Berk Hess
Fix warning for confout with periodic molecules
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2017-10-18
Berk Hess
Made CUDA PME texture reference conditional
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2017-10-15
Berk Hess
Improve vsite parallel checking
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2017-10-12
Berk Hess
Simplify virial handling
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2017-10-11
Berk Hess
Disable ARM Neon native rsqrt iteration
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2017-10-06
Berk Hess
Add acceleration correction VCM mode
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2017-10-06
Berk Hess
Fix max_size() in allocator.h
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2017-10-06
Berk Hess
Add SIMD intrinsics version of simple update
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2017-10-06
Berk Hess
Improve PaddedRVecVector resizing
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2017-10-05
Berk Hess
Make SIMD ambiguous test work with float/double only
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2017-10-04
Berk Hess
Remove a force buffer argument from IForceProvider
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2017-10-03
Berk Hess
Move calling of special force functions
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2017-10-02
Berk Hess
Remove hybrid gpu+cpu nonbonded mode
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2017-09-25
Berk Hess
Put rerun state preparation in a function
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2017-09-25
Berk Hess
Set global state on master rank only
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2017-09-23
Berk Hess
Fix grompp with Andersen massive and no COM removal
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2017-09-20
Berk Hess
Change nbnxn indexing to templates
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2017-09-15
Berk Hess
Remove nb-parameters from t_forcerec
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2017-09-14
Berk Hess
Fix nbnxn SIMD 2xNN PME tabulated kernel
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2017-09-12
Berk Hess
Fix exception in SIMD LJ PME solve
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2017-09-12
Berk Hess
Do not pass state to init_replica_exchange
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2017-09-11
Berk Hess
Fix PBC bugs in the swap code
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2017-09-09
Berk Hess
Avoid inf in SIMD double sqrt()
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2017-09-07
Berk Hess
Fix FEP state with rerun
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2017-09-04
Berk Hess
Fix two nbnxn search indexing bugs
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2017-09-04
Berk Hess
Consolidate architecture booleans
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2017-09-03
Berk Hess
Put mdrun options in structs
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2017-09-02
Berk Hess
Put all domdec options in a struct
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2017-09-02
Berk Hess
Fix mdrun -nb option pointer
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2017-09-01
Berk Hess
Fix mdrun -nb option pointer
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2017-08-29
Berk Hess
Make pull potential registration thread-safe
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2017-08-29
Berk Hess
Set default GMX_OPENMP_MAX_THREADS to 64
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2017-08-28
Berk Hess
Avoid bonded forces loops/timers on inputs with no...
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2017-08-22
Berk Hess
Enable dynamic pair list pruning
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2017-08-18
Berk Hess
Add CPU reference and SIMD pruning kernels
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2017-08-16
Berk Hess
Add dynamic pair-list pruning framework
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2017-08-16
Berk Hess
Clean up nbnxn cluster pair addition code
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2017-08-15
Berk Hess
Add OpenMP for orientation restraints
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2017-08-15
Berk Hess
Use graph with orientation restraints
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2017-08-12
Berk Hess
Remove loop over all atoms in init_mdatoms
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2017-08-03
Berk Hess
Fix orientation restraint reference
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2017-08-03
Berk Hess
Add check for nr of orientation restraints
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2017-08-03
Berk Hess
Fix bugs with orientation restraints
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2017-08-02
Berk Hess
Clean up matrix inversion
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2017-08-02
Berk Hess
Fix orientation restraint reference
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2017-08-02
Berk Hess
Make loop variables in orires.cpp local
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2017-08-02
Berk Hess
Add check for nr of orientation restraints
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2017-07-25
Berk Hess
Fix bugs with orientation restraints
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2017-07-09
Berk Hess
Restructure the load balancing timing
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2017-07-04
Berk Hess
Unify nbnxn kernel dispatchers
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2017-07-03
Berk Hess
Remove gmx_constexpr
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2017-06-17
Berk Hess
Add tolerance to calc_verletbuf test
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2017-06-12
Berk Hess
Disable PME tuning with the group scheme
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2017-06-12
Berk Hess
Fix null pointer print in DD
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2017-06-10
Berk Hess
Put replica exchange parameters in a struct
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2017-06-09
Berk Hess
Replace iso by instead of
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2017-06-08
Berk Hess
Fix COM pull force with SD
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2017-06-07
Berk Hess
Avoid grompp charge warning with rounding
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2017-06-04
Berk Hess
Fix checkpoint reading without energy history
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2017-06-02
Berk Hess
Fix initial temperature reporting
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2017-05-27
Berk Hess
Made duplicate atoms in bondeds an error
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2017-05-26
Berk Hess
Improve Verlet buffer constraint estimate
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2017-05-23
Berk Hess
Add conserved quantity for Berendsen P-couple
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2017-05-23
Berk Hess
Add conserved q. for PR and Berendsen T-couple
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2017-05-23
Berk Hess
Make DD setup obey PME restrictions
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2017-05-22
Berk Hess
Introduce ObservablesHistory container
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2017-05-16
Berk Hess
Fix confout.gro with energy minimization
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2017-05-15
Berk Hess
Fix LJPME + switch grompp error
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2017-05-14
Berk Hess
Fix bugs in double Simd4 implementations
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2017-04-21
Berk Hess
Fix bugs in double AVX(2)_256 Simd4
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2017-04-19
Berk Hess
Fix unused SIMD PME table kernel
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2017-04-18
Berk Hess
Suppress two compiler warnings
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2017-03-16
Berk Hess
Replace instance of group by coord in pull mdp docs
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2017-03-14
Berk Hess
Make grompp -r obligatory with posres
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2017-02-28
Berk Hess
Add load balance fraction to DLB print
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2017-02-07
Berk Hess
Add mdp option check with decoupled modes
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2017-02-02
Berk Hess
Really fix array of complex in cross_corr
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2017-02-02
Berk Hess
Fix array of complex in cross_corr
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2017-01-20
Berk Hess
Disallow overwriting of dihedral type 9
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2017-01-20
Berk Hess
Only predict shells with velocities
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2017-01-19
Berk Hess
Fix PME order and grid size checks
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2017-01-17
Berk Hess
Correct assert on pme-order
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2017-01-05
Berk Hess
Fix flat-bottom position restraints + DD + OpenMP
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2016-12-14
Berk Hess
Add bonded #thread runtime check
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2016-12-08
Berk Hess
Made mdrun -pforce terminate with non-finite forces
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2016-11-24
Berk Hess
Change spline moduli calculation to double
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2016-11-23
Berk Hess
Convert energyhistory_t to use std::vector
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2016-11-23
Berk Hess
Use templating in checkpoint.cpp
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2016-11-01
Berk Hess
Fix time label print in gmx vanhove
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2016-10-29
Berk Hess
Add gmx dump option for printing parameters
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2016-10-28
Berk Hess
DLB can now turn off, when slower
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2016-10-28
Berk Hess
Fix DLB timing with CUDA and OpenCL
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