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Rmove dependency on Constraints object from compute_globals(...)
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
rerun.cpp
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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2020-09-02
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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2020-07-29
Kevin Boyd
Fix undefined behavior flagged by UBSAN
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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
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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2020-02-26
Pascal Merz
Fix calculation of reciprocal terms in rerun
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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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2019-08-20
Mark Abraham
Fix issues for clang-analyzer-8
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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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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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2019-07-31
Pascal Merz
Rename Simulator to LegacySimulator
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2019-07-29
Berk Hess
Add initialization to t_nrnb
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2019-07-11
Pascal Merz
Get rid of clang-tidy warning in do_md/rerun/mimic
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2019-07-11
Pascal Merz
Remove dependence of compute_globals on t_state
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2019-07-11
Pascal Merz
Make relax_shell_flexcon independent of t_state
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-05-25
Pascal Merz
Rename Integrator class
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2019-05-24
Artem Zhmurov
Clarify the EnergyOutput III
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2019-05-24
Artem Zhmurov
Clarify the EnergyOutput II
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2019-05-22
Mark Abraham
Introduce tri-state enums for restarts
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2019-05-22
Mark Abraham
Move functionality to mdrunutility
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2019-04-18
Mark Abraham
Move pull work struct out of inputrec
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2019-04-18
Mark Abraham
Improve swapcoords session lifetime management
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2019-04-17
Berk Hess
Remove group scheme search code
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2019-04-17
Prashanth Kanduri
Move shellfc code to the mdrun module
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2019-04-16
Szilárd Páll
Move functions operating on enerdata out of force.cpp
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2019-04-10
Mark Abraham
Reform IMD module
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2019-04-03
Mark Abraham
Initial deactivation of group scheme.
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2019-04-02
Paul Bauer
Refactor gmx_group_t to SimulationAtomGroups
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2019-04-01
Mark Abraham
Move enerdata ownership to mdrunner
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2019-03-27
Prashanth Kanduri
Move stat function declarations to a new stat.h
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2019-03-20
Mark Abraham
Improve mimic module
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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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2019-02-25
Mark Abraham
Move code out of sim_util.cpp
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2019-02-20
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-02-20
Berk Hess
Refactor DLB region handling
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diff to current
2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-16
Berk Hess
Move nbnxn files to nbnxm directory
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2019-02-13
Mark Abraham
Make EnergyOutput wrapper class
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2019-02-09
Berk Hess
Disallow rerun with perturbed masses or constraints
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2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
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