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Replace DOMAINDECOMP macro by a renamed function
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
constr.cpp
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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2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-06-29
Paul Bauer
Merge branch release-2021 into master
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2021-06-03
Berk Hess
Minor pull code cleanup
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2021-05-13
Mark Abraham
Decouple update group handling from domain decompositio...
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-05-04
Mark Abraham
Decouple update-group aspects of vsites and constraints
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2021-04-30
Mark Abraham
Prohibit SETTLE interactions on atoms with perturbed...
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2021-04-21
Joe Jordan
Rename some enum names in ModuleMultiThread
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2021-04-20
Joe Jordan
Use enum class for gmx_omp_nthreads
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2021-04-14
Paul Bauer
Modernize wallcycle counting
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2021-03-25
Joe Jordan
Use ArrayRef in special forces
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2021-03-25
Joe Jordan
Use ArrayRef in signatures of constraints and some...
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2021-03-07
Andrey Alekseenko
Fix clang-tidy complaint failing our CI lint test
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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-03-03
Pascal Merz
Remove velocity from partially frozen atoms in md-vv
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2021-03-02
Paul Bauer
Modernize atom enums
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2021-02-28
Joe Jordan
Use more const ref in domdec API
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2021-02-22
Paul Bauer
Refactor md_enums
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2021-02-17
Pascal Merz
Introduce test checking freeze groups
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2020-12-18
Mark Abraham
Merge branch release-2021
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2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-13
Joe Jordan
Fix segfault in pull reading
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-06-08
Artem Zhmurov
Move constraints related logic to constraints file
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2020-06-03
Berk Hess
Turn SettleData into a class
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2020-05-26
Artem Zhmurov
Remove the dependence on Constraints object on t_mdatoms
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2020-05-23
Artem Zhmurov
Remove dependence on t_mdatoms from pull code
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2020-05-22
Artem Zhmurov
Remove dependence of constraints on t_mdatoms
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2020-05-22
Artem Zhmurov
Remove dependence of constraints on t_mdatoms
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2020-05-19
Paul Bauer
Remove unnecessary includes of arrayref.h
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-03-07
Berk Hess
Make shake work without graph
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2020-03-05
Berk Hess
Add InteractionDefinitions
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2020-03-04
Paul Bauer
Merge branch release-2020 into master
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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diff to current
2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-22
Berk Hess
Minor cleanup in constraint and shellfc code
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2020-01-20
Berk Hess
Use ArrayRef(WithPadding) in constraint code
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2020-01-09
Artem Zhmurov
Make PBC type enumeration into PbcType enum class
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2020-01-09
Mark Abraham
Split lines with many copyright years
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-22
Berk Hess
Use ListOfLists for atom to constraint mapping
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2019-12-19
ejjordan
Change some domdec data members to RVec or IVec
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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diff to current
2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-01
Berk Hess
Completely remove charge groups
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2019-09-27
Artem Zhmurov
Slight improvements to GPU update/constraints initializ...
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2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-05
Pascal Merz
Make do_constrain_first() independent of t_state
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2019-09-04
Berk Hess
Move constraint and bonded filtering info into DDSystemInfo
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2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
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diff to current
2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-16
Mark Abraham
Update testing matrices and fix warnings
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-06-18
Artem Zhmurov
Combine CUDA Leap-Frog, LINCS and SETTLE. I.
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-04-30
Artem Zhmurov
CUDA version of SETTLE algorithm with basic tests
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2019-04-28
Artem Zhmurov
CUDA version of LINCS constraints.
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2019-04-18
Berk Hess
Remove charge groups from domdec and localtop
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2019-04-18
Mark Abraham
Move pull work struct out of inputrec
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2019-03-18
Prashanth Kanduri
Moving do_constraints_first(...) to constr.h
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2019-03-07
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-06
Mark Abraham
Revert "Eliminate mdlib/mdrun.h"
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2019-03-06
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-02-20
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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diff to current
2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-11
Roland Schulz
Remove EmptyArrayRef
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2019-02-09
Berk Hess
Disallow rerun with perturbed masses or constraints
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2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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2019-01-23
Roland Schulz
Merge release-2019 into master
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diff to current
2019-01-23
Roland Schulz
Merge release-2018 into release-2019
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2019-01-13
Kevin Boyd
Fix small leak in constraints
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diff to current
2019-01-02
Mark Abraham
Merge branch release-2019
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-31
Kevin Boyd
Free more memory in constraints cleanup
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diff to current
2018-12-19
Paul Bauer
Merge "Merge release-2019 branch into master"
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diff to current
2018-12-18
Szilárd Páll
Merge release-2019 branch into master
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diff to current
2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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diff to current
2018-12-14
Berk Hess
Fixed nullptr derefence in LINCS error
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diff to current
2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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diff to current
2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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2018-09-22
Berk Hess
Rename DD constraint booleans
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