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Cleaned up high-level boolean variable naming
[alexxy/gromacs.git]
/
src
/
programs
/
mdrun
/
runner.cpp
2017-06-28
Mark Abraham
Cleaned up high-level boolean variable naming
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2017-06-28
Mark Abraham
Merge branch release-2016
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2017-06-27
Roland Schulz
Merge branch release-2016
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2017-06-22
Mark Abraham
Replace misnamed nbnxn_gpu_acceleration_supported
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2017-06-22
Mark Abraham
Consolidate and fix logic for mdrun -nb and -gpuid
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2017-06-21
Mark Abraham
Reform ngpu variable
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2017-06-21
Mark Abraham
Remove bUserSetGpuIds field
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2017-06-12
Mark Abraham
Move gmx_parse_gpu_id out of checking function
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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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2017-05-22
Berk Hess
Introduce ObservablesHistory container
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2017-05-09
Mark Abraham
Merge branch release-2016
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2017-03-31
Mark Abraham
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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2017-02-27
Teemu Murtola
Decouple t_inputrec from MDModules
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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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2017-02-10
Teemu Murtola
Check log output in thread affinity tests
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2017-02-08
Teemu Murtola
Generic KeyValueTree broadcast
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2017-02-08
Gerrit Code Review
Merge "Merge branch release-2016"
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2017-02-08
Teemu Murtola
Generic tpr handling for electric field
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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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2017-01-21
Mark Abraham
Removed init_state
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2017-01-19
Aleksei Iupinov
PME B-Spline moduli computation unit test
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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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2016-12-01
Aleksei Iupinov
Move GPU assignment functions into a separate file
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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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2016-10-09
Mark Abraham
Merge branch release-2016
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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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2016-09-16
Berk Hess
Merge branch release-2016
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2016-09-15
Aleksei Iupinov
Move the PME Ewald coefficients to the PME structure
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2016-09-10
Aleksei Iupinov
Fix PME data destructor not being called
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2016-09-08
Mark Abraham
Merge branch release-5-1 into 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
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
Mark Abraham
Fix gmx mdrun -membed -ntmpi -1
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2016-07-11
Erik Lindahl
Fix membed with partial revert of 29943f
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2016-07-09
Erik Lindahl
Hardware detection clean-up and pre/post-processing
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2016-07-08
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-07-07
Mark Abraham
Move consistency check for number of threads
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2016-06-30
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-27
Teemu Murtola
Factory for creating t_inputrec
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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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2016-06-22
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-19
Berk Hess
Remove warnings on checkpoint mismatch
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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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2016-05-27
Mark Abraham
Fix reading of bonded tables
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2016-05-26
Mark Abraham
Merge branch release-2016
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2016-05-24
Teemu Murtola
Tests for single-rank thread affinity setting
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2016-05-21
Teemu Murtola
Pass number of local threads to thread affinity
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2016-05-21
Teemu Murtola
Use only HardwareTopology for thread affinity
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2016-05-12
Mark Abraham
Merge branch release-5-1 into release-2016
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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
Roland Schulz
Tune nstlist increase for KNL
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2016-04-14
Mark Abraham
Merge branch release-5-1
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2016-03-30
Berk Hess
Correct mdrun tMPI (non-)parallel error message
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2016-03-21
Berk Hess
Moved pull initialization back to mdrunner
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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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2016-02-22
Mark Abraham
Move init of specialized dynamical algorithms to do_md
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2016-02-19
Mark Abraham
Merge branch release-5-1
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2016-02-16
Mark Abraham
Merge branch release-5-0 into release-5-1
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2016-02-09
Gerrit Code Review
Merge "Merge branch release-5-1"
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2016-02-08
Mark Abraham
Merge branch release-5-0 into release-5-1
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2016-02-06
Mark Abraham
Merge branch release-5-1
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2016-02-03
Berk Hess
Fix mdrun removing Verlet buffer with EM
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2016-02-03
Mark Abraham
Merge release-5-0 into release-5-1
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2016-02-01
Gerrit Code Review
Merge "Merge branch release-5-1"
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2016-01-29
Berk Hess
Update -ntomp_pme -npme check
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2016-01-28
Mark Abraham
Merge branch release-5-1
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2016-01-27
Mark Abraham
Merge branch release-5-1
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2016-01-25
Mark Abraham
Merge branch release-5-1
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2016-01-20
Szilárd Páll
Merge remote-tracking branch 'origin/release-5-1' into...
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2016-01-12
Mark Abraham
Merge branch release-5-0 into release-5-1
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2016-01-12
Teemu Murtola
Make GMX_MPI always defined to 0/1
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2016-01-11
Teemu Murtola
Convert more config.h defines to 0/1
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2016-01-10
Teemu Murtola
Convert some config.h macros to use 0/1
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2016-01-08
Mark Abraham
Merge branch release-5-1
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