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PME GPU/CUDA data framework.
[alexxy/gromacs.git]
/
src
/
programs
/
mdrun
/
md.cpp
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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2016-10-14
Berk Hess
Apply Berendsen P-couple at nstpcouple steps
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2016-10-12
Berk Hess
Refactor NPT energy calculation
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2016-10-12
Berk Hess
Restructure leap-frog integrators
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2016-10-11
Berk Hess
Speed up mtop_util atom lookup
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2016-10-09
Mark Abraham
Merge branch release-2016
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2016-10-07
David van der Spoel
Modularize electric field handling
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2016-10-03
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-09-29
Berk Hess
Use std::vector in t_state
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2016-09-20
Berk Hess
Remove state duplication in serial runs
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2016-09-16
Berk Hess
Merge branch release-2016
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2016-09-13
Berk Hess
Moved expanded ensemble history to pointer in t_state
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2016-09-08
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-09-06
Berk Hess
Consolidate MD algorithm atom setup
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2016-09-05
David van der Spoel
Merge "Merge branch release-2016"
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2016-09-04
Berk Hess
Merge branch release-2016
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2016-09-02
Berk Hess
Merge branch release-5-1 into release-2016
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2016-08-24
Berk Hess
Fix Ewald surface+3DC corrections
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2016-08-24
Berk Hess
Merge branch release-5-1 into release-2016
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2016-08-15
Mark Abraham
Merge branch release-2016
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2016-07-29
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-07-23
Roland Schulz
Merge release-2016 into master
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2016-07-12
Mark Abraham
Merge branch release-2016
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2016-07-11
Erik Lindahl
Fix membed with partial revert of 29943f
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2016-07-08
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-30
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-27
Mark Abraham
Removed unnecessary inter-simulation signalling
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2016-06-27
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-23
Mark Abraham
Merge branch release-2016
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2016-06-23
Mark Abraham
Prevent use of mdrun -maxh -multi
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2016-06-22
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-17
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-08
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-01
Teemu Murtola
Use C++ replacement for md_logging.*
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2016-05-12
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-05-08
Berk Hess
Update mdrun termination info
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2016-05-05
Teemu Murtola
Merge branch release-5-1
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2016-04-27
Mark Abraham
Merge branch release-5-1
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2016-04-27
Teemu Murtola
Merge "Merge branch release-5-1"
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2016-04-19
Szilárd Páll
Move out CUDA profiler triggers from NBNXN
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2016-04-14
Mark Abraham
Merge branch release-5-1
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2016-03-22
Carsten Kutzner
Clean-up code for swapcoords.
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2016-03-21
Berk Hess
Moved pull initialization back to mdrunner
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2016-03-17
Carsten Kutzner
Fix membed initialization
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2016-03-15
Mark Abraham
Merge branch release-5-0 into release-5-1
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2016-03-11
Mark Abraham
Merge branch release-5-0 into release-5-1
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biod.pnpi.spb.ru / alexxy / gromacs.git / history