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Reimplement constant acceleration groups
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
update.cpp
2021-10-29
Berk Hess
Reimplement constant acceleration groups
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2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
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2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-08-30
Berk Hess
Make orires work with DD particle reordering
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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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2021-06-15
Mark Abraham
Remove some NOLINT now that clang-tidy-11 is required
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2021-05-11
Mark Abraham
Apply clang-format-11
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-04-21
ejjordan
Finish removing t_mdatoms from update module
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2021-04-21
Joe Jordan
Mostly remove t_mdatoms from update signatures
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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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2021-04-12
Joe Jordan
Pass cFREEZE and cTC to update after DD partitioning
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2021-04-10
Dmitry Morozov
Fix several errors when compiling with MSVC
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2021-03-31
ejjordan
Fix doxygen for updateMDLeapfrogGeneral
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2021-03-31
Joe Jordan
Use more ArrayRefs in signatures of update impl class
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2021-03-22
Andrey Alekseenko
Fix compiler and linter warnings
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2021-03-19
Berk Hess
Remove const cast in update code
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2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-03-02
Paul Bauer
Modernize atom enums
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2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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2021-02-22
Paul Bauer
Refactor md_enums
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2021-02-18
Pascal Merz
Implement velocity terms for virtual sites
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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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2021-02-03
Mark Abraham
Remove support for Intel classic compiler
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-27
Pascal Merz
Remove constant acceleration groups
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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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2020-10-07
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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2020-06-24
Berk Hess
Add class ListedForces
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2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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2020-06-08
Artem Zhmurov
Move constraints related logic to constraints file
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2020-06-05
Artem Zhmurov
Move calculation of kinetic energy to md_support
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-04-07
Pascal Merz
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
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2020-03-19
Berk Hess
Simplify finish_update()
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2020-03-18
Berk Hess
Remove use of graph in do_force()
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2020-03-17
Berk Hess
Convert t_graph to C++
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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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2020-02-24
Pascal Merz
Use ArrayRef in compute_globals
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2020-02-23
ejjordan
Use more forward declarations to removed header depende...
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-20
Berk Hess
Use ArrayRef(WithPadding) in constraint code
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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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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-11-30
Paul Bauer
Merge origin/release-2020 into master
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-28
Artem Zhmurov
Fix pressure coupling with GPU update
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2019-11-25
Artem Zhmurov
Use same matrix for Parrinello-Rahman and Berendsen...
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2019-11-21
Mark Abraham
Merge branch release-2020
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-13
Artem Zhmurov
Use same matrix for Parrinello-Rahman and Berendsen...
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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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2019-09-25
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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2019-08-28
Pascal Merz
Introduce MicroState for modular simulator
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2019-08-23
Szilárd Páll
Fix clang-tidy warnings in the OpenCL build
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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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2019-08-08
Mark Abraham
Initialize gmx_ekindata_t and t_vcm properly
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2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-31
Berk Hess
Remove vcm removal from compute_globals()
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2019-07-11
Pascal Merz
Remove dependence of compute_globals on t_state
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2019-07-09
Pascal Merz
Const qualifier for forces in update_coords
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-05-22
Mark Abraham
Introduce tri-state enums for restarts
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2019-04-04
Artem Zhmurov
Remove isPressureCouplingStep(...)
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2019-04-04
Artem Zhmurov
Remove isTemperatureCouplingStep(...)
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2019-04-02
Paul Bauer
Refactor gmx_group_t to SimulationAtomGroups
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2019-03-27
Prashanth Kanduri
Move stat function declarations to a new stat.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 branch 'release-2019' into master
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2019-02-04
Roland Schulz
Replace compat::make_unique with std::make_unique
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2019-02-02
Roland Schulz
Renamed listed-forces to listed_forces
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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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2019-01-23
Roland Schulz
Merge release-2018 into release-2019
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2019-01-21
Kevin Boyd
Convert gmx_update_t to C++
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2019-01-07
Kevin Boyd
Clean up ekind struct
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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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2018-12-28
Kevin Boyd
Convert gmx_stochd_t to C++
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