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Convert gmx_domdec_constraints_t to C++
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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2018-06-06
Berk Hess
Clean up make_at2con
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2018-06-05
Berk Hess
Make nbnxn_grid_t counts and sizes arrays
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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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2018-03-02
Berk Hess
Fix cppcheck warning
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2018-03-02
Berk Hess
Fix AWH bias-sharing with parallel simulation
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2018-03-01
Berk Hess
Detect AMD SMT topology
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2018-03-01
Berk Hess
Fix mdrun multisim with separate PME ranks
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2018-02-23
Berk Hess
Fix md integrator with Nose-Hoover coupling
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2018-02-22
Berk Hess
Simplify mdrun tMPI thread spawning
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2018-02-16
Berk Hess
Correct multisim MPI barrier
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2018-02-14
Berk Hess
Remove support for tpx version before 58/gmx4.0
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2018-02-14
Berk Hess
Fix range bug in add_selection_groups in tngio.cpp
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2018-02-14
Berk Hess
Fix grompp net charge check
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2018-02-14
Berk Hess
Fix grompp net charge check
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2018-02-08
Berk Hess
Use SIMD bondeds without perturbed interactions
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2018-02-08
Berk Hess
Allow bonds with distance=0
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2018-02-05
Berk Hess
Set cutoff modifiers in forcerec
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2018-02-05
Berk Hess
Fix assertion failure in TPI
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2018-01-30
Berk Hess
Removed unused flag PCA_CAN_READ_NODE
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2018-01-18
Berk Hess
Fix COMM removal on part of the system
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2018-01-18
Berk Hess
Add check in grompp to avoid assertion failure
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2018-01-17
Berk Hess
Replace stderr prints in filenm.cpp by asserts
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2018-01-17
Berk Hess
Re-enable GPU with walls and 1 energy group
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2018-01-16
Berk Hess
Remove tumbling ice-cube warning with SD
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2018-01-16
Berk Hess
Avoid mdrun echoing "No option -multi"
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2018-01-09
Berk Hess
Reword CPU/GPU imbalance notes
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2018-01-09
Berk Hess
Do not turn on DLB at replica exchange
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2018-01-08
Berk Hess
Fix triclinic domain decomposition bug
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2017-12-19
Berk Hess
Make acceleration correction VCM mode work
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2017-12-19
Berk Hess
Make oversubscription warning consistent
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2017-12-14
Berk Hess
Require -ntmpi with setting -ntomp with GPUs
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2017-12-12
Berk Hess
Check for large energy at first step
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2017-12-12
Berk Hess
Avoid yelling about thread pinning twice
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2017-12-11
Berk Hess
Add grompp note for PR pcouple + position restraints
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2017-12-10
Berk Hess
Remove SIMD warning for AMD Zen
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2017-12-10
Berk Hess
Tone down note about not pinning threads
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2017-12-08
Berk Hess
Correct Shake test tolerances
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2017-12-08
Berk Hess
Add Viveca Lindahl as contributor
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2017-12-07
Berk Hess
Choose faster nbnxn SIMD kernels on AMD Zen
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2017-12-05
Berk Hess
Fix DD exact continuation bug
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