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Add lambda state to dhdl.xvg with AWH fep
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
mimic.cpp
2021-10-21
Berk Hess
Add lambda state to dhdl.xvg with AWH fep
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2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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2021-09-27
Mark Abraham
Use ObservablesReducer for LINCS RMSD computation
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2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
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2021-09-25
Mark Abraham
Improve ObservablesReducer and its handling
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2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interacti...
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2021-09-23
ejjordan
Make CpuPpLongRangeNonbondeds class
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2021-09-16
Mark Abraham
Eliminate GMX_MIMIC symbol from source code
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2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-09-07
Mark Abraham
Introduce plumbing for ObservablesReducer
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2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-08-19
Mark Abraham
Restrict scope of step and step_rel
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2021-06-29
Paul Bauer
Merge branch release-2021 into master
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2021-06-07
Mark Abraham
Make LocalTopologyChecker class and hide implementation...
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2021-05-27
Mark Abraham
Move the code of what will later implement LocalTopolog...
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2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-04-27
Joe Jordan
Apply clang-tidy11 to mdrun
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2021-04-26
Joe Jordan
Remove inputrec from initialize_lambdas signature
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2021-04-14
Paul Bauer
Modernize wallcycle counting
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2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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2021-04-11
Joe Jordan
Pass ref_t to initialize_lambdas
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2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
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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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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-03-01
Joe Jordan
Use const ref for mtop and inputrec in EnergyOutput...
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2021-02-28
Joe Jordan
Use more const ref in domdec API
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2021-02-26
Joe Jordan
Only use const ref for mtop and inputrec in domdec
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2021-02-26
Mark Abraham
Fix MiMiC with vsites
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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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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-02-12
Pascal Merz
Move virtual site calculation
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2021-01-29
Artem Zhmurov
Rmove dependency on Constraints object from compute_glo...
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-12
Pascal Merz
Make inputrec const at simulator level (leaves some...
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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-2021' into merge-2021...
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
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2020-11-09
Berk Hess
Move implementation to cpp file
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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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2020-09-10
Christian Blau
Simplify and fix how lambda values are set
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2020-09-08
Paul Bauer
Move densityfitting to its own directory
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2020-09-07
Pascal Merz
Make EnergyOutput::addDataAtEnergyStep independent...
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2020-09-03
Pascal Merz
Make dd_collect_vec independent of t_state
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2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
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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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2020-08-17
Mark Abraham
Support oneAPI in gitlab CI
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2020-07-06
Berk Hess
Move foreign potential energy accumulation
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2020-06-26
Berk Hess
Move dispersion correction call to do_force()
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2020-06-24
Berk Hess
Add class ListedForces
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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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2020-04-17
Pascal Merz
Make global topology const in ISimulator
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2020-04-08
Mark Abraham
Fixes for clang-tidy-9
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2020-04-07
Pascal Merz
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
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2020-04-07
Pascal Merz
Make global topology constant in energyOutput.printAnne...
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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 "Merge branch release-2020 into master"
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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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2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
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2020-02-24
Pascal Merz
Use ArrayRef in compute_globals
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2020-02-06
Szilárd Páll
Remove mu_tot from compute_globals()
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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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
Clean up ewald module internals
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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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2019-12-19
Berk Hess
Fix mdrun appending invalidating energy files
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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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2019-09-25
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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2019-09-17
Pascal Merz
Minor tweaks to sum_dhdl and setCurrentLambdasLocal
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2019-09-12
Artem Zhmurov
Change PaddedVector to PaddedHostVector for force CPU...
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2019-09-06
Christian Blau
Adding energy output field for density fitting
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2019-09-04
Szilárd Páll
Centralize more MD/force shedule flags
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2019-09-01
Christian Blau
Add checkpointing for MdModules
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-05
Pascal Merz
Move ownership of kinetic energy object to ISimulator
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2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
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diff to current
2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-31
Berk Hess
Remove unused CGLO_INITIALIZATION
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2019-07-31
Berk Hess
Remove vcm removal from compute_globals()
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