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Enable kernel compiler cache for SYCL DPC++
2021-10-13
Berk Hess
Made gromacs work again without MPI
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2021-10-11
Berk Hess
Fix issues in AWH BiasSharing test
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2021-10-05
Berk Hess
Make AWH bias sharing more flexible
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2021-10-04
Berk Hess
Add transformation pull coord mdp examples
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2021-10-04
Berk Hess
Improve transformation coordinate expression checks
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2021-10-01
Berk Hess
Avoid overflows in free-energy kernel
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2021-09-30
Berk Hess
Pad RVec force buffer in ThreadForceBuffer
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2021-09-27
Berk Hess
Use term "collective variable" in manual
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2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
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2021-09-24
Berk Hess
Also use DD partitioning in serial
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2021-09-24
Berk Hess
Add manual subsection for transformation pull coord
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2021-09-21
Berk Hess
Expanded the GetIrTest behavior to enable efficient...
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2021-09-21
Berk Hess
Prepare ThreadedForceBuffer for FE kernel use
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2021-09-20
Berk Hess
Add Ewald coefficients to nonbonded fep test
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2021-09-13
Berk Hess
Add release notes for transformation pull coordinate
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2021-09-10
Berk Hess
Compute correct dV/dl when nstcalcenergy % nstdhdl...
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2021-09-09
Berk Hess
Extract ThreadForceBuffer from listed forces
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2021-09-02
Berk Hess
Minor clean-up and optimization in DD topology
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2021-08-30
Berk Hess
Fix grompp note on comm removal with posres
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2021-08-30
Berk Hess
Make orires work with DD particle reordering
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2021-08-25
Berk Hess
Enable atom reordering in WholeMoleculeTransform
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2021-08-18
Berk Hess
Fix mdrun -ddorder pp_pme
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2021-08-16
Berk Hess
grompp no longer modifies nstcomm
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2021-07-02
Berk Hess
Revert "GROMACS 2021.3 release"
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2021-07-01
Berk Hess
GROMACS 2021.3 release
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2021-06-30
Berk Hess
Port basic pull test to gtest framework
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2021-06-18
Berk Hess
Speed up grompp LJ parameter generation
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2021-06-03
Berk Hess
Minor pull code cleanup
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2021-05-27
Berk Hess
Add AWH references
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2021-05-24
Berk Hess
Fix incorrectly sized ga2la hash table
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2021-05-07
Berk Hess
Make debug printing work with empty domains
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2021-05-05
Berk Hess
Convert t_oriresdata to C++
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2021-05-03
Berk Hess
Clean up DD bonded interaction assignment
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2021-04-23
Berk Hess
Specialize jacobi() for 3 dimensions
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2021-04-13
Berk Hess
Implement dynamic pair search for EM
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2021-03-31
Berk Hess
Use EnumerationArray for pull isAngleType
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2021-03-31
Berk Hess
Use using for ArrayRef and RVec in pull code
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2021-03-30
Berk Hess
Move dynamic pull groups and pull nthreads
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2021-03-30
Berk Hess
Add coordIndex to t_pull_coord
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2021-03-25
Berk Hess
Localize variables in do_lbfgs()
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2021-03-25
Berk Hess
Fix grompp position restraint reference check
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2021-03-23
Berk Hess
Add comparison operator to BasicVector
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2021-03-19
Berk Hess
Remove const cast in update code
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2021-03-01
Berk Hess
Fix mass perturbation to dH/dlambda
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2021-02-22
Berk Hess
Reduce use of gmx_domdec_t in domdec_topology.cpp
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2021-02-19
Berk Hess
Clean up DD reverse topology options
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2021-02-10
Berk Hess
Fix gmx_rmpbc_init with InteractionDefinitions
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2021-01-25
Berk Hess
MTS release note
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2021-01-19
Berk Hess
Change default MTS force group selection
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2021-01-12
Berk Hess
Avoid NMR restraints calls for MTS levels > 0
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2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
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2020-11-26
Berk Hess
Fix pull fatal error message
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2020-11-11
Berk Hess
Update gmx msd documentation
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2020-11-10
Berk Hess
Fix dHdl and foreign energy clearing at checkpointing
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2020-11-09
Berk Hess
Move implementation to cpp file
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2020-11-05
Berk Hess
Disable MTS with SD integrator
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2020-11-05
Berk Hess
Copy position restraint parameters with MTS
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2020-10-28
Berk Hess
Correct AWH initial histogram size
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2020-10-27
Berk Hess
Refactor MTS preprocessing and checking
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2020-10-21
Berk Hess
Fix pull code bug with DD and atom sets
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2020-10-09
Berk Hess
Add MTS support for pull and AWH
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2020-10-05
Berk Hess
Remove incorrect cycle suppression
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2020-10-01
Berk Hess
Move computeSlowForces into stepWork
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2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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2020-09-28
Berk Hess
Fix dispersion correction table generation
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2020-09-25
Berk Hess
Fix grompp group handling with frozen system
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2020-09-18
Berk Hess
Remove cutoff_scheme from t_forcerec and interaction_const_t
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2020-09-17
Berk Hess
Move bNonbonded flag from t_forcerec to SimulationWorkload
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2020-09-16
Berk Hess
Remove unnecessary condition in DD force buffer resizing
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2020-09-15
Berk Hess
Only extend Ewald table when necessary
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2020-09-15
Berk Hess
Fix task assignment with multiruns
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2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
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2020-09-10
Berk Hess
Add angles to ListedForces selections
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2020-09-10
Berk Hess
Fix memory corruption with strings in grompp
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2020-09-02
Berk Hess
Move listed and wall forces out of do_force_lowlevel()
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2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
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2020-08-28
Berk Hess
Add SIMD version of harmonic bonds
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2020-08-27
Berk Hess
Add ForceBuffers class
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2020-08-14
Berk Hess
Add SIMD bonded tests and improve SIMD angles()
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2020-08-13
Berk Hess
Add new FEP perturbation check functions
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2020-08-12
Berk Hess
Fix virtual site vsiten indexing bug
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2020-08-07
Berk Hess
Add accumulation checks to ForeignLambdaTerms
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2020-07-31
Berk Hess
Move foreign potential energy accumulation
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2020-07-06
Berk Hess
Move foreign potential energy accumulation
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2020-06-26
Berk Hess
Move dispersion correction call to do_force()
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2020-06-24
Berk Hess
Add class ListedForces
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2020-06-24
Berk Hess
Change grompp disres cost to linear
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2020-06-23
Berk Hess
Add virtual site with one constructing atom
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2020-06-22
Berk Hess
Fix tpxio function type update table
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2020-06-22
Berk Hess
Move soft-core parameters to interaction_const_t
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2020-06-18
Berk Hess
Convert t_forcetable to C++
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2020-06-05
Berk Hess
Remove COM from SETTLE
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2020-06-03
Berk Hess
Fix missing PBC in SHAKE
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2020-06-03
Berk Hess
Turn SettleData into a class
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2020-05-20
Berk Hess
Remove t_mdatoms from Nbnxm setAtomProperties()
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2020-05-19
Berk Hess
Refactor print_missing_interactions()
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2020-05-14
Berk Hess
Extract postProcessForceWithShiftForces()
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2020-05-12
Berk Hess
Extract helper force buffers to a separate class
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2020-05-12
Berk Hess
Refactor virtual site interface
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2020-05-07
Berk Hess
Avoid warning during PME tuning
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