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Move nr_nonperturbed out of t_ilist
2019-12-22
Berk Hess
Move nr_nonperturbed out of t_ilist
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2019-12-19
Berk Hess
Expand ListOfLists pushBack() functionality
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2019-12-19
Berk Hess
Remove exclusions from t_topology
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2019-12-16
Berk Hess
Use ListOfLists in gmx_mtop_t and gmx_localtop_t
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2019-12-16
Berk Hess
Fix issues in ListOfLists
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2019-12-12
Berk Hess
Add class ListOfLists
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2019-12-02
Berk Hess
Add check for coupled constraints for CUDA update
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2019-12-02
Berk Hess
Extract LINCS CUDA helper functions
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2019-11-29
Berk Hess
Merge "Merge branch release-2019 into release-2020...
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2019-11-28
Berk Hess
Update documenation for NPT GPU update
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2019-11-28
Berk Hess
Remove assertion failure in AWH without initial stage
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2019-11-28
Berk Hess
Fix bug with GPU pressure scaling at non T-scaling...
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2019-11-26
Berk Hess
Fix issues with AWH with periodic pulling
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2019-11-20
Berk Hess
Quiet pdb2gmx and use gmx_fatal
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2019-11-19
Berk Hess
Fix bonded atom communication performance
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2019-11-18
Berk Hess
Fix intermolecular interactions with DD
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2019-11-14
Berk Hess
Simplify t_forcerec destruction
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2019-11-07
Berk Hess
Fix .gro large box writing
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2019-11-06
Berk Hess
Deprecated sc-r-power=48
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2019-11-01
Berk Hess
Add haveEwaldSurfaceContribution to SimulationWorkload
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2019-10-31
Berk Hess
Update GPU update restrictions
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2019-10-30
Berk Hess
Fix walls with GPU update
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2019-10-29
Berk Hess
Add mdrun GPU update documentation
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2019-10-29
Berk Hess
Fix Ewald dipole correction with GPU update
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2019-10-29
Berk Hess
Disable pressure coupling with GPU update
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2019-10-24
Berk Hess
Add bool useDomainDecomposition in mdrunner
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2019-10-24
Berk Hess
Add gmx_mtop_interaction_count()
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2019-10-24
Berk Hess
Fix initializers in locality.h
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2019-10-23
Berk Hess
Move locality.h from nbnxm to mdtypes
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2019-10-23
Berk Hess
Use gmx::Range in Nbnxm gridding functions
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2019-10-23
Berk Hess
Fix illegal memory access in FE calculations
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2019-10-23
Berk Hess
Expand documentation for nbnxn_put_on_grid()
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2019-10-22
Berk Hess
Require -ei for essential dynamics
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2019-10-18
Berk Hess
Update grompp cutoff-scheme warnings
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2019-10-15
Berk Hess
Const correctness for genhydro
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2019-10-12
Berk Hess
Add class FixedCapacityVector
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2019-10-09
Berk Hess
Increase spc minimization test tolerance
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2019-10-09
Berk Hess
Fix harmless OpenMP write race
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2019-10-09
Berk Hess
Fix GPU atom data init timer issue
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2019-10-09
Berk Hess
Fix random energy and virial with PME on GPU on a PME...
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2019-10-08
Berk Hess
Make nbnxm a proper module
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2019-10-08
Berk Hess
Simplify ewald_LRcorrection() call signature
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2019-10-04
Berk Hess
Fix random energy and virial with PME on GPU on a PME...
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2019-10-03
Berk Hess
Fix GPU atom data init timer issue
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2019-10-03
Berk Hess
Use gmx::Range for iZones in pair search
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2019-10-03
Berk Hess
Fix setting maxNumColumns in Nbnxm::GridSet
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2019-10-02
Berk Hess
Fix harmless OpenMP write race
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2019-10-01
Berk Hess
Use gmx::Range in domdec
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2019-10-01
Berk Hess
Completely remove charge groups
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2019-10-01
Berk Hess
Simplify DD exclusion counting
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2019-10-01
Berk Hess
Always output correct kinetic at last step
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2019-09-30
Berk Hess
Remove charge group code from forcerec
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2019-09-30
Berk Hess
Actually fix gmx wham with angle geometries
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2019-09-29
Berk Hess
Increase ti3p5 minimization test tolerance
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2019-09-28
Berk Hess
Fix CG minimization with DD
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2019-09-27
Berk Hess
Extract gmx::Range
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2019-09-27
Berk Hess
Fix location of angle in vsite figure
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2019-09-26
Berk Hess
Made mdrun appending work again
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2019-09-24
Berk Hess
Remove obsolete dd_get_ns_ranges()
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2019-09-23
Berk Hess
Limit Zen nbnxm kernel choice to Zen 1
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2019-09-22
Berk Hess
Remove cgs_gl from gmx_domdec_comm_t
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2019-09-21
Berk Hess
Fix incorrect shift forces for CMAP
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2019-09-20
Berk Hess
Fix DD 1 pulse checks without DLB
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2019-09-19
Berk Hess
Remove bLocalCG from DD code
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2019-09-19
Berk Hess
Remove obsolete make_exclusions_zone_cg()
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2019-09-19
Berk Hess
Remove charge group data from t_forcerec
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2019-09-19
Berk Hess
Add haveFreeEnergyWork to DomainLifetimeWorkload flags
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2019-09-18
Berk Hess
Added free-energy kernel performance note
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2019-09-18
Berk Hess
Fix incorrect DD ndim assertion
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2019-09-17
Berk Hess
Remove spurious newline from log file
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2019-09-17
Berk Hess
Fix todos for update groups
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2019-09-16
Berk Hess
Remove obsolete mdp option ns-type
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2019-09-16
Berk Hess
Add virtual site type 2FD
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2019-09-16
Berk Hess
Remove cut-off schemes from manual
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2019-09-16
Berk Hess
Add option request 1D DD with 1 pulse
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2019-09-13
Berk Hess
Fix nonbonded-bench compilation issue
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2019-09-13
Berk Hess
Add nbnxm kernel benchmark tool
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2019-09-12
Berk Hess
Updated mdp documentation for group scheme removal
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2019-09-12
Berk Hess
Fix master not compiling
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-09-09
Berk Hess
Remove incorrect check with rf-zero
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2019-09-09
Berk Hess
Extract Cartesian data from DDRankSetup
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2019-09-09
Berk Hess
Rename DDSetup to DDGridSetup
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2019-09-09
Berk Hess
Clean up PME rank variables
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2019-09-09
Berk Hess
Refactor init_domain_decomposition()
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2019-09-06
Berk Hess
Extract getting of DDRankSetup
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2019-09-06
Berk Hess
Add PP grid info to DDRankSetup
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2019-09-05
Berk Hess
Extract DDRankSetup from gmx_domdec_comm_t
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2019-09-05
Berk Hess
Split off getting of the DD setup
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2019-09-04
Berk Hess
Collect settings for DD in DDSettings
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2019-09-04
Berk Hess
Extract getting of DDSystemInfo
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2019-09-04
Berk Hess
Simplify handling of DD bonded distances
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2019-09-04
Berk Hess
Move constraint and bonded filtering info into DDSystemInfo
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2019-09-04
Berk Hess
Move update grouping to DDSystemInfo
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2019-09-04
Berk Hess
Change DD pme force buffer to std::vector
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2019-09-04
Berk Hess
Initialize all members of gmx_domdec_t
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2019-09-03
Berk Hess
Extract DDSystemInfo from gmx_domdec_comm_t
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2019-09-03
Berk Hess
Unify manual and auto DD grid choices
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2019-09-03
Berk Hess
Remove gmx_domdec_t from dd_choose_grid()
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2019-09-03
Berk Hess
Extact UnitCellInfo from gmx_domdec_t
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