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Reimplement constant acceleration groups
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
shellfc.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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2021-09-24
Berk Hess
Also use DD partitioning in serial
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2021-09-23
ejjordan
Make CpuPpLongRangeNonbondeds class
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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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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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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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2021-03-23
ejjordan
More const ref in shellfc
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2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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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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2021-02-28
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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2021-02-18
Pascal Merz
Implement velocity terms for virtual sites
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2021-02-16
Joe Jordan
Use const ref to inputrec in do_force
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2021-02-15
Pascal Merz
Make the restraint history const during force calculation
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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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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2020-10-14
Andrey Alekseenko
Revert "CUDA nightly fail: Dirty hack"
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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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2020-08-27
Berk Hess
Add ForceBuffers class
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2020-07-06
Berk Hess
Move foreign potential energy accumulation
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2020-06-24
Berk Hess
Add class ListedForces
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2020-06-08
Artem Zhmurov
Move constraints related logic to constraints file
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2020-05-12
Berk Hess
Refactor virtual site interface
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-04-06
Berk Hess
Move force buffer resizing to mdsetup
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2020-03-18
Berk Hess
Remove use of graph in do_force()
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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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2020-02-23
ejjordan
Use more forward declarations to removed header depende...
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2020-02-01
Artem Zhmurov
Merge "Merge branch origin/release-2020 into master"
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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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2020-01-20
Berk Hess
Use std::vector in shellfc
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2020-01-17
Berk Hess
Add check for shells and GPU update
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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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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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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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2019-09-25
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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2019-09-18
Szilárd Páll
Set up workload data structures
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2019-09-12
Artem Zhmurov
Change PaddedVector to PaddedHostVector for force CPU...
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2019-09-10
Pascal Merz
Add trivial const qualifiers to shellfc and EnergyOutput
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2019-09-07
Pascal Merz
ForceElement and ShellFCElement for the modular simulator
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2019-09-04
Szilárd Páll
Centralize more MD/force shedule flags
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-20
Mark Abraham
Fix issues for clang-analyzer-8
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-11
Pascal Merz
Make relax_shell_flexcon independent of t_state
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2019-07-09
Pascal Merz
Added trivial const qualifier to relax_shell_flexcon()
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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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2019-04-17
Prashanth Kanduri
Move shellfc code to the mdrun module
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biod.pnpi.spb.ru / alexxy / gromacs.git / history