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Merge branch release-2018
[alexxy/gromacs.git]
/
src
/
programs
/
mdrun
/
md.cpp
2018-03-28
Mark Abraham
Merge branch release-2018
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2018-03-20
Mark Abraham
Merge branch release-2016 into release-2018
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2018-03-16
Berk Hess
Fix recent mdrun signaling bug
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2018-03-14
Berk Hess
Improve inter-simulation signaling
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2018-03-14
Berk Hess
Fix mdrun signalling with AWH bias sharing
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2018-03-13
Berk Hess
Fix AWH ensemble checkpointing
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2018-03-06
Mark Abraham
Merge branch release-2018
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2018-02-27
Aleksei Iupinov
Merge branch 'release-2018'
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2018-02-16
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-16
Mark Abraham
Merge branch release-2018 into master
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2018-02-14
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-13
Mark Abraham
Separate multisim from commrec
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2018-02-09
Mark Abraham
Merge branch release-2018
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2018-02-08
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-08
Mark Abraham
Merge "Merge branch 'release-2018' into master"
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2018-02-08
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-02-06
Mark Abraham
Prevent log file energy average printing dividing by...
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2018-01-30
Mark Abraham
Replace macros for multi-sim
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2018-01-23
Mark Abraham
Remove support for implicit solvation
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2018-01-16
Mark Abraham
Merge "Merge release-2018 into master"
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2018-01-16
Roland Schulz
Merge release-2018 into master
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2018-01-11
Mark Abraham
Announce in user log files that features are deprecated.
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2018-01-09
Mark Abraham
Merge branch release-2016 into release-2018
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2018-01-04
Mark Abraham
Merge branch release-2018
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2017-12-22
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-21
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-12-20
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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2017-12-20
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-19
Berk Hess
Make acceleration correction VCM mode work
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2017-12-12
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-04
Berk Hess
Merge "Merge branch release-2016 into release-2018...
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2017-12-04
Berk Hess
Fixed initial temperature reporting
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2017-12-04
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-04
Berk Hess
Only stop at nstlist steps with -reprod
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2017-11-21
Mark Abraham
Use much less PaddedRVecVector and more ArrayRef of...
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2017-11-20
Viveca Lindahl
Add reading and writing to AWH module
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2017-11-19
Viveca Lindahl
Add AWH biasing module + tests
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2017-11-09
Mark Abraham
Prepared t_mdatoms for using vector
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2017-11-03
Mark Abraham
Merge "Merge branch release-2016"
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2017-11-02
Berk Hess
Fix Ekin at step 0 with COM removal
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2017-11-02
Aleksei Iupinov
Replace math.h by cmath includes in cpp files
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2017-11-02
Mark Abraham
Merge branch release-2016
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2017-10-24
Aleksei Iupinov
Move commrec duty checking into simple getters
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2017-10-20
Mark Abraham
Merge branch release-2016
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2017-10-16
Mark Abraham
Merge branch release-2016
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2017-10-09
Aleksei Iupinov
PME GPU/CUDA data framework.
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2017-10-06
Berk Hess
Improve PaddedRVecVector resizing
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2017-09-25
Berk Hess
Put rerun state preparation in a function
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2017-09-25
Berk Hess
Set global state on master rank only
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2017-09-17
Mark Abraham
Merge branch release-2016
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2017-09-15
Berk Hess
Remove nb-parameters from t_forcerec
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2017-09-12
Mark Abraham
Merge branch release-2016
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2017-09-12
Berk Hess
Do not pass state to init_replica_exchange
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2017-09-12
Szilárd Páll
Merge branch 'release-2016'
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2017-09-06
Mark Abraham
Prepare Verlet scheme later in runner
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2017-09-03
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-09-03
Berk Hess
Put mdrun options in structs
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2017-08-22
Mark Abraham
Merge branch release-2016
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2017-08-17
Aleksei Iupinov
Merge "Merge branch release-5-1 into release-2016"...
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2017-08-16
Berk Hess
Add dynamic pair-list pruning framework
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2017-08-15
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-07-09
Berk Hess
Restructure the load balancing timing
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2017-06-28
Mark Abraham
Merge branch release-2016
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2017-06-28
Roland Schulz
Merge "Merge branch release-2016"
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2017-06-27
Roland Schulz
Merge branch release-2016
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2017-06-12
Berk Hess
Disable PME tuning with the group scheme
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2017-06-10
Berk Hess
Put replica exchange parameters in a struct
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2017-06-09
Carsten Kutzner
Moved essential dynamics initialization call into do_md()
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2017-06-02
Berk Hess
Fix initial temperature reporting
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2017-05-23
Berk Hess
Add conserved quantity for Berendsen P-couple
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2017-05-23
Berk Hess
Add conserved q. for PR and Berendsen T-couple
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2017-05-22
Berk Hess
Introduce ObservablesHistory container
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2017-05-09
Mark Abraham
Merge branch release-2016
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2017-05-09
Mark Abraham
Cleaned up memory usage in gmx traj and trjconv
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2017-03-31
Mark Abraham
Merge branch release-2016
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2017-03-18
Gerrit Code Review
Merge "Merge branch release-2016"
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2017-03-14
Mark Abraham
Merge branch release-2016
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2017-03-04
Teemu Murtola
Remove MDModules use from mdlib
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2017-02-28
Gerrit Code Review
Merge "Merge branch release-5-1 into release-2016"...
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2017-02-27
Teemu Murtola
Remove module references from t_inputrec
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2017-02-15
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-02-14
Mark Abraham
Fix handling of previous virials
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2017-02-09
Mark Abraham
Improved state_change_natoms and used it more
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2017-02-08
Gerrit Code Review
Merge "Merge branch release-2016"
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2017-02-07
Mark Abraham
Merge branch release-2016
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2017-02-05
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-01-31
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-01-30
Mark Abraham
Don't print invalid performance data
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2017-01-21
Mark Abraham
Removed init_state
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2017-01-14
Mark Abraham
Merge branch release-2016
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2017-01-11
Roland Schulz
Tidy: modernize-use-nullptr
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2017-01-03
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-12-20
Mark Abraham
Merge branch release-2016
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2016-12-12
Teemu Murtola
Merge branch release-2016
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2016-12-07
Mark Abraham
Merge branch release-2016
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2016-11-23
Berk Hess
Convert energyhistory_t to use std::vector
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2016-10-31
Mark Abraham
Merge branch release-2016
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2016-10-31
Mark Abraham
Merge branch release-2016
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2016-10-15
Berk Hess
Move energyhistory_t out of t_state
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2016-10-15
Teemu Murtola
Work around memory leak in t_state
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biod.pnpi.spb.ru / alexxy / gromacs.git / history