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Renamed listed-forces to listed_forces
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
md.cpp
2019-02-02
Roland Schulz
Renamed listed-forces to listed_forces
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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
Kevin Boyd
Convert gmx_update_t to C++
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2019-01-09
Kevin Boyd
Clean up PME load balancing struct
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2019-01-07
Kevin Boyd
Clean up ekind struct
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2019-01-06
Kevin Boyd
Convert t_vcm to C++, plugging a memory leak
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2019-01-04
Paul Bauer
Change gmx_localtop_t to C++
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2019-01-02
Kevin Boyd
Free topology in non-DD simulations
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2019-01-02
Mark Abraham
Merge branch release-2019
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2018-12-31
Kevin Boyd
Only report intra-sim communication with multiple ranks
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-27
Kevin Boyd
Use std::vector for trotter_seq
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2018-12-21
Kevin Boyd
Free global_stat at end of do_md
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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
Kevin Boyd
Fix memory leak at end of do_md
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2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-03
Paul Bauer
Fix energy history reading
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2018-11-29
Magnus Lundborg
Make pull with COM from previous step work with MPI
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2018-11-22
Mark Abraham
Introduce PpForceWorkload
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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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2018-10-31
Berk Hess
Fix FP exception in energy reduction
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2018-10-31
Berk Hess
Correct VV integrator nstcalcenergy use
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2018-10-31
Berk Hess
Correct grompp nstexpanded/nstcalcenergy check
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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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2018-10-15
Magnus Lundborg
Enable output of average pull force and positions.
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2018-10-13
Mark Abraham
Deprecate various functionality in GROMACS 2019
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2018-10-10
Berk Hess
Move pull output functions to output.cpp
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2018-10-08
Mark Abraham
Implement PaddedVector
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2018-10-03
Magnus Lundborg
Allow using COM of previous step as PBC reference
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2018-09-29
Szilárd Páll
Fix constraints cycle counting
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2018-09-28
Mark Abraham
Make some symbols in gmxpre-config.h always defined
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2018-09-25
Pascal Merz
Remove obsolete braces in do_md()
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2018-09-25
Pascal Merz
Remove rerun from do_md
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2018-09-24
Berk Hess
Fix performance report when init_step!=0
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2018-09-18
Mark Abraham
Separated partitioning and dlb code within domdec
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2018-09-18
Pascal Merz
Introduce stop handler
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2018-09-18
Pascal Merz
Introduce checkpoint handler
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2018-09-18
Pascal Merz
Introduce reset handler
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2018-09-18
Berk Hess
Refactor ddbox handling
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2018-09-14
Roland Schulz
Warn for type mismatch for gmx printf like functions 3/3
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2018-09-13
Mark Abraham
Eliminate main.h
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2018-09-11
Mark Abraham
Improve DD logging
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2018-09-11
Pascal Merz
Initialize total_vir and pres in init_md
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2018-08-29
Mark Abraham
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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2018-08-18
Roland Schulz
clang-tidy modernize
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2018-08-08
Christian Blau
Local atom sets in rotational pulling.
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2018-08-08
Christian Blau
Make essential dynamics a C++ type.
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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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2018-08-07
Christian Blau
Local atom sets in compEL / ion swapping code.
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2018-08-05
Mark Abraham
Reform enforced rotation working data
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2018-08-04
Roland Schulz
clang-tidy: modernize make-unique/shared
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2018-07-16
Roland Schulz
Warn for type mismatch for gmx printf like functions 1/3
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2018-07-04
Roland Schulz
Merge release-2018 into master
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2018-06-28
Roland Schulz
clang-tidy: 4 readability checks
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2018-06-13
Mark Abraham
Call Constraints::setConstraints with other setup code
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2018-06-06
Mark Abraham
Move IMD initialization and fuse DD setup
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2018-06-05
Mark Abraham
Make proper BoxDeformation class
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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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2018-06-04
Mark Abraham
Remove redundant shell-code fatal errors
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2018-05-24
Mark Abraham
Move responsibility for bonded threading decomposition
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2018-05-23
Berk Hess
Split off collect.cpp from domdec.cpp
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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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2018-04-25
Mark Abraham
Refactor SD update
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2018-04-17
Mark Abraham
Shift per-step control logic to do_md
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2018-04-17
Mark Abraham
Break apart update_constraints
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2018-04-13
Mark Abraham
Merge branch release-2018
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2018-04-12
Mark Abraham
Remove use of where(), if DEBUG etc.
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2018-04-05
Mark Abraham
Simplified handling of simulation runners
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2018-04-05
Mark Abraham
Create gromacs/mdrun module and move code there
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biod.pnpi.spb.ru / alexxy / gromacs.git / history