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Remove use of graph in do_force()
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
minimize.cpp
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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2020-02-23
ejjordan
Use more forward declarations to removed header depende...
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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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2020-01-20
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
Clean up ewald module internals
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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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2019-12-19
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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2019-10-09
Berk Hess
Fix harmless OpenMP write race
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2019-10-02
Berk Hess
Fix harmless OpenMP write race
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2019-09-28
Berk Hess
Fix CG minimization with DD
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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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2019-09-22
Berk Hess
Remove cgs_gl from gmx_domdec_comm_t
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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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2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
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2019-08-22
Mark Abraham
Merge branch release-2019
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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
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
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
Remove dependence of mdoutf_write_to_trajectory_files...
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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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2019-05-02
Paul Bauer
Fix FPE in do_steep
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2019-04-30
Berk Hess
Convert DispersionCorrection to a class
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2019-04-23
Mark Abraham
Updated clang -Weverything checks to clang-7
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2019-04-18
Mark Abraham
Move pull work struct out of inputrec
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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
Make ImdSession into a Pimpl-ed class with factory...
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2019-04-10
Mark Abraham
Reform IMD module
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2019-04-05
Морозов Дмитрий
Fixes bug in l-bfgs.
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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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2019-03-07
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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2019-02-27
Berk Hess
Collect dispersion correction code
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2019-02-26
Berk Hess
Clean up mtop pbc functions
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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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2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-13
Mark Abraham
Make EnergyOutput wrapper class
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2019-02-11
Roland Schulz
Remove EmptyArrayRef
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2019-02-07
Roland Schulz
Add ssize and remove static_casts
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2019-02-04
Paul Bauer
Fix segmentation fault in minimize
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2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
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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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2019-01-25
Mark Abraham
Bump required gcc compiler to 5.1
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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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2019-01-22
Mark Abraham
Remove init_md and improve init_em
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2019-01-21
Mark Abraham
Clean up initialize_lambdas
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2019-01-04
Paul Bauer
Change gmx_localtop_t to C++
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-19
Paul Bauer
Merge "Merge release-2019 branch into master"
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2018-12-18
Szilárd Páll
Merge release-2019 branch into master
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2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-22
Mark Abraham
Introduce PpForceWorkload
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2018-11-22
Mark Abraham
Merge "Merge branch 'release-2019'"
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2018-11-21
David van der Spoel
Merge branch 'release-2019'
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2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
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2018-11-16
Roland Schulz
Merge release-2019 into master
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2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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2018-10-25
Mark Abraham
Introduce ArrayRefWithPadding
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2018-10-13
Mark Abraham
Deprecate various functionality in GROMACS 2019
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2018-10-09
Roland Schulz
Fix MSAN errors
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2018-10-08
Mark Abraham
Implement PaddedVector
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2018-10-04
Mark Abraham
Simplify EM usage of mdebin
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