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Merge branch release-2018
[alexxy/gromacs.git]
/
src
/
programs
/
mdrun
/
runner.cpp
2018-03-06
Mark Abraham
Merge branch release-2018
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2018-03-01
Berk Hess
Fix mdrun multisim with separate PME ranks
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2018-02-27
Aleksei Iupinov
Merge branch 'release-2018'
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2018-02-22
Berk Hess
Simplify mdrun tMPI thread spawning
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2018-02-16
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-16
Berk Hess
Correct multisim MPI barrier
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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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2018-02-12
Mark Abraham
Remove commrec from hardware detection
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2018-02-12
Mark Abraham
Analyse threads on node before setting affinities
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2018-02-09
Aleksei Iupinov
Revert "Enable debug FP exceptions without TPI, not...
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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
Aleksei Iupinov
Enable debug FP exceptions without TPI, not with TPI
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2018-02-08
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-01-30
Mark Abraham
Replace macros for multi-sim
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2018-01-25
Mark Abraham
Removed mdrun -multi
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2018-01-19
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-01-17
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-01-17
Berk Hess
Re-enable GPU with walls and 1 energy group
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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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2018-01-16
Berk Hess
Avoid mdrun echoing "No option -multi"
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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
Deactivate autoselect of PME on GPU on separate rank
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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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2018-01-03
Mark Abraham
Fix duplicate warning
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2018-01-03
Erik Lindahl
Don't allow multiple energy groups for GPU runs
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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
Carsten Kutzner
Destruct MDModules/force providers prior to calling...
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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 oversubscription warning consistent
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2017-12-17
Roland Schulz
Merge branch release-2018
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2017-12-15
Roland Schulz
Remove incorrect/misleading OpenMP message
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2017-12-12
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-07
Berk Hess
Choose faster nbnxn SIMD kernels on AMD Zen
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2017-12-05
Aleksei Iupinov
Do not accept unsupported combination "-pme cpu -pmefft...
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2017-12-05
Mark Abraham
Fix mdrun -nb auto -pme auto when GPUs are absent
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2017-12-04
Mark Abraham
Merge branch release-2016 into release-2018
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2017-11-24
Aleksei Iupinov
Destroy PME GPU context
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2017-11-24
Aleksei Iupinov
Enable separate PME GPU rank
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2017-11-24
Aleksei Iupinov
Do not call mixed CPU+GPU PME mode "Hybrid"
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2017-11-24
Aleksei Iupinov
Activate mixed mode of PME on GPU
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2017-11-24
Mark Abraham
Activate PME on GPUs
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2017-11-24
Mark Abraham
Separate management of GPU contexts from modules
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2017-11-24
Mark Abraham
Extend task assignment code
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2017-11-24
Berk Hess
Limit SMT with PME on GPU
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2017-11-24
Aleksei Iupinov
Pin coordinates, forces and charges for PME on GPU
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2017-11-17
Mark Abraham
Use HostAllocationPolicy for chargeA
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2017-11-16
Berk Hess
Also print 1x1 pair-list setup to log
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2017-11-09
Mark Abraham
Prepared t_mdatoms for using vector
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2017-11-02
Mark Abraham
Merge branch release-2016
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2017-11-01
Mark Abraham
Improve handling of GPU IDs
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2017-10-31
Mark Abraham
Update treatment of GPU compatibility data structure
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2017-10-31
Szilárd Páll
Fix nstlist increase warning print
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2017-10-30
Mark Abraham
Fix and update hw_info
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2017-10-30
Aleksei Iupinov
Simplify PME data handling in runner
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2017-10-27
Aleksei Iupinov
Remove defunct PME initialization error code return
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2017-10-24
Aleksei Iupinov
Move commrec duty checking into simple getters
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2017-10-21
Berk Hess
Merge "Merge branch release-2016"
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2017-10-21
Aleksei Iupinov
Add calls to the PME GPU stages
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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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2017-10-15
Berk Hess
Improve vsite parallel checking
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2017-10-13
Magnus Lundborg
Do not include headers related to ObservablesHistory
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2017-10-11
Mark Abraham
Cleaned up ewaldcoeff for PME-only ranks
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2017-10-09
Aleksei Iupinov
PME GPU/CUDA data framework.
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2017-10-06
Berk Hess
Add SIMD intrinsics version of simple update
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2017-10-03
Szilárd Páll
Move Ewald splitting-related code to ewald-utils
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2017-10-02
Berk Hess
Remove hybrid gpu+cpu nonbonded mode
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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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2017-09-14
Mark Abraham
Form taskassignment module
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2017-09-12
Mark Abraham
Merge branch release-2016
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2017-09-12
Szilárd Páll
Merge branch 'release-2016'
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2017-09-07
Mark Abraham
Introduce type-safe GPU emulation variables
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2017-09-06
Mark Abraham
Prepare Verlet scheme later in runner
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2017-09-05
Mark Abraham
Fix use of GPU information for thread-MPI setup
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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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2017-09-02
Berk Hess
Put all domdec options in a struct
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2017-09-02
M. Eric Irrgang
make a box parameter const
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2017-08-30
M. Eric Irrgang
normalize some C header includes
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2017-08-23
Mark Abraham
Stopped checkpoint influencing parallelism setup
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2017-08-22
Mark Abraham
Run GPU detection even for mdrun -nb cpu
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2017-08-22
Mark Abraham
Fixed thread-MPI with non-default -npme
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2017-08-22
Berk Hess
Enable dynamic pair list pruning
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2017-08-22
Mark Abraham
Merge branch release-2016
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2017-08-21
Mark Abraham
Moved increase_nstlist() to nbnxn_tuning.h
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2017-08-17
Mark Abraham
Replace consistency checking with assertion
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2017-08-16
Berk Hess
Add dynamic pair-list pruning framework
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2017-08-16
Mark Abraham
Parse user-supplied GPU task assignment only when needed
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2017-08-16
Mark Abraham
Moved logging functionality into GPU usage report
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2017-08-15
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-08-10
Mark Abraham
Clarify data flow in GPU task assignment
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2017-08-06
Mark Abraham
Simplify resource-division efficiency check
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