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Add checkpointing for MdModules
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
minimize.cpp
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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2018-10-03
Mark Abraham
Add end-to-end tests of energy minimization
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2018-10-01
Paul Bauer
Change get_atom_index to return int
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2018-09-18
Mark Abraham
Separated partitioning and dlb code within domdec
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2018-09-11
Mark Abraham
Improve DD logging
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2018-09-10
Roland Schulz
Replace rounding using int(x+0.5) with roundToInt
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2018-08-29
Mark Abraham
Merge branch release-2018
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2018-08-24
Berk Hess
Merge "Merge branch release-2018"
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2018-08-24
Mark Abraham
Merge branch release-2018
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2018-08-22
Mark Abraham
Fix handling of counter resets
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2018-08-18
Roland Schulz
readability-implicit-bool-conversion 2/2
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2018-08-13
Roland Schulz
Remove cppcheck
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2018-08-08
Christian Blau
Local atom sets in rotational pulling.
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2018-08-08
Roland Schulz
Fix part of old-style casting
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2018-08-08
Roland Schulz
Remove gmx custom fixed int (e.g. gmx_int64_t) types
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2018-08-06
Roland Schulz
Change gmx_bool from int to bool
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2018-08-05
Mark Abraham
Reform enforced rotation working data
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2018-07-16
Roland Schulz
Warn for type mismatch for gmx printf like functions 1/3
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2018-07-06
Mark Abraham
Merge "Merge release-2018 into master"
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2018-07-04
Roland Schulz
Merge release-2018 into master
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2018-06-28
Roland Schulz
clang-tidy: performance-type-promotion-in-math-fn
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2018-06-14
Berk Hess
Minimization now detects infinite forces
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2018-06-13
Mark Abraham
Call Constraints::setConstraints with other setup code
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2018-06-13
Berk Hess
Partial conversion of gmx_domdec_t to C++
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2018-06-05
Mark Abraham
Make Constraints a proper class
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2018-06-04
Mark Abraham
Update Awh initialization and lifetime management
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2018-05-04
Mark Abraham
Merge "Merge branch release-2018"
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2018-05-04
Mark Abraham
More const correctness
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2018-05-03
Mark Abraham
Merge branch release-2018
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2018-04-13
Mark Abraham
Merge branch release-2018
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2018-04-13
Mark Abraham
Clean up constraints code
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2018-04-12
Mark Abraham
Remove use of where(), if DEBUG etc.
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2018-04-12
Mark Abraham
Reorganize energy evaluation for EM
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2018-04-05
Mark Abraham
Simplified handling of simulation runners
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