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Move ifunc stuff from idef.h to ifunc.h
2018-09-17
Berk Hess
Move ifunc stuff from idef.h to ifunc.h
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2018-09-17
Berk Hess
Change pointers to InteractionList to references
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2018-09-16
Berk Hess
Refactoring in DD redistribute
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2018-09-14
Berk Hess
Refactor getAtomGroupDistribution()
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2018-09-14
Berk Hess
Change gmx_moltype_t.ilist to InteractionLists
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2018-09-13
Berk Hess
Add C++ version of t_ilist
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2018-09-12
Berk Hess
Convert vsite structs to C++
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2018-09-12
Berk Hess
Convert DD gmx_reverse_top_t to C++
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2018-08-29
Berk Hess
Refactor wall potential calculation
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2018-08-24
Berk Hess
Replace gmx_hash_t by HashedMap
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2018-08-24
Berk Hess
Merge "Merge branch release-2018"
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2018-08-24
Berk Hess
Add size optimization to HashedMap
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2018-08-24
Berk Hess
Add tests for HashedMap
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2018-08-22
Berk Hess
Fix missing interactions with GPU and DD
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2018-08-21
Berk Hess
Ensure domains are large enough for atom motion
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2018-08-21
Berk Hess
Fixed mdrun segv with QM/MM ONIOM scheme
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2018-08-20
Berk Hess
Refactor calc_verlet_buffer_size()
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2018-08-20
Berk Hess
Remove compacting from DD redistribute
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2018-08-20
Berk Hess
Fix Verlet buffer estimate with BD
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2018-08-20
Berk Hess
Fix clang namespace comment warning
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2018-08-20
Berk Hess
Fix assertion failure in CG
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2018-08-20
Berk Hess
Really fix CG with multiple domains
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2018-08-20
Berk Hess
Make gmx_ga2la_t a proper class
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2018-08-18
Berk Hess
Add check for pull group PBC to grompp
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2018-08-17
Berk Hess
Make pull pbc atom use LocalAtomSet
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2018-07-18
Berk Hess
Apply local atom sets in pull code
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2018-07-03
Berk Hess
Convert gmx_hash_t to C++
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2018-07-03
Berk Hess
Localize variables in dd_redistribute_cg()
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2018-07-02
Berk Hess
Convert DD DLB cell size handling to C++
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2018-07-02
Berk Hess
Fix recent bug with 2D/3D DLB
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2018-07-01
Berk Hess
Removed smalloc.h from many DD files
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2018-06-29
Berk Hess
Convert gmx_domdec_constraints_t to C++
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2018-06-29
Berk Hess
Convert gmx_domdec_specat_comm_t to C++
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2018-06-29
Berk Hess
Initialize DD DLB variable
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2018-06-29
Berk Hess
New quote from a referee
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2018-06-28
Berk Hess
Rename atomGroups in gmx_domdec_t to atomGrouping
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2018-06-28
Berk Hess
Clean up dd_move_cellx()
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2018-06-28
Berk Hess
Convert gmx_domdec_sort_t to C++
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2018-06-28
Berk Hess
Change BlockRanges to class RangePartitioning
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2018-06-27
Berk Hess
Fix bug with 2D/3D triclinic DD
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2018-06-27
Berk Hess
Base vacuum DD on atom coordinates
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2018-06-27
Berk Hess
Add consistency check to DDAtomRanges
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2018-06-27
Berk Hess
Partial conversion of gmx_domdec_comm_t to C++
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2018-06-27
Berk Hess
Template and overload dd_sendrecv functions
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2018-06-27
Berk Hess
Correct DD zone size loop bound
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2018-06-14
Berk Hess
Minimization now detects infinite forces
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2018-06-14
Berk Hess
Introduced DDAtomRanges class
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2018-06-13
Berk Hess
Remove LINCS prints to log file
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2018-06-13
Berk Hess
Partial conversion of gmx_domdec_t to C++
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2018-06-12
Berk Hess
Add AWH continuation consistency checking
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2018-06-12
Berk Hess
Add fatal error for inconsistent graph
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2018-06-12
Berk Hess
Avoid COM removal moving frozen atoms
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2018-06-12
Berk Hess
Remove constraint v correction for frozen atoms
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2018-06-06
Berk Hess
Clean up make_at2con
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2018-06-06
Berk Hess
Fix MPI inconsistency in EM after constraint failure
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2018-06-05
Berk Hess
Make nbnxn_grid_t counts and sizes arrays
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2018-06-04
Berk Hess
Fix segv in AWH error message
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2018-05-24
Berk Hess
Fix grompp bug with blocks of same molecules
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2018-05-24
Berk Hess
Simplify idef_fe in calc_listed_lambda
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2018-05-24
Berk Hess
Change nbs in nbv to std::unique
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2018-05-24
Berk Hess
Convert gmx_domdec_master_t to C++
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2018-05-23
Berk Hess
Split off collect.cpp from domdec.cpp
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2018-05-23
Berk Hess
Convert nbnxn_search to C++
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2018-05-22
Berk Hess
Change nbnxn grid reallocation
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2018-05-22
Berk Hess
Use std::vector in nbnxn_search_t
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2018-05-22
Berk Hess
Use std::vector in nbnxn_grid_t
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2018-05-18
Berk Hess
Clean up in nbnxn_grid.cpp
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2018-05-17
Berk Hess
Split off domdec distribution and cellsizes
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2018-05-17
Berk Hess
Split atom redistribution off from domdec.cpp
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2018-05-17
Berk Hess
Remove commrec from set_ddbox()
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2018-05-15
Berk Hess
Clean up PME domain count passing
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2018-05-03
Berk Hess
Enable SIMD version of update
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2018-04-27
Berk Hess
Remove pull MPI code duplication
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2018-04-24
Berk Hess
Fix indexing issue in the pull code
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2018-04-16
Berk Hess
Move natoms_mol out of gmx_molblock_t
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2018-04-09
Berk Hess
Convert gmx_molblock_t to C++
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2018-04-03
Berk Hess
Convert gmx_mtop_t to C++
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2018-04-03
Berk Hess
Change warninp filenm to std::string
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2018-04-03
Berk Hess
Do not calculate COM for pull group 0
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2018-03-29
Berk Hess
Move file opening out of init_pull()
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2018-03-29
Berk Hess
Modularize pull_coord_work_t
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2018-03-28
Berk Hess
Remove mols from gmx_mtop_t
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2018-03-20
Berk Hess
Fix gmx dump AWH formatting issue
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2018-03-20
Berk Hess
Disallow single simulation with multisim
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2018-03-16
Berk Hess
Correct PMF sign error in AWH bias sharing
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2018-03-16
Berk Hess
Fix recent mdrun signaling bug
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2018-03-15
Berk Hess
Fix virial with external pull potential and MPI
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2018-03-14
Berk Hess
Improve inter-simulation signaling
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2018-03-14
Berk Hess
Fix mdrun signalling with AWH bias sharing
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2018-03-14
Berk Hess
Fix COM pulling with external potential with #ranks>32
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2018-03-14
Berk Hess
Fix pull bug with geometry=direction-periodic
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2018-03-13
Berk Hess
Add AWH fixes to release notes
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2018-03-13
Berk Hess
Fix AWH ensemble checkpointing
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2018-03-13
Berk Hess
Fix AWH deconvolution when sharing a bias
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2018-03-09
Berk Hess
Correct pdb2gmx -missing option
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2018-03-07
Berk Hess
Fix memory leak in PME
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2018-03-06
Berk Hess
Convert t_filenm to C++
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2018-03-06
Berk Hess
Make multi-atom TPI reproducible
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2018-03-05
Berk Hess
Work around gcc bug with group kernel tables
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2018-03-05
Berk Hess
Leave nullptr opt in t_filenm
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