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Merge release-2019 into master
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
runner.cpp
2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-31
Pascal Merz
Rename Simulator to LegacySimulator
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2019-07-31
Szilárd Páll
Move cycle counting into the GPU bonded module
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2019-07-31
Szilárd Páll
Report when development feature flags are used
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2019-07-29
Berk Hess
Add initialization to t_nrnb
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2019-07-25
Szilárd Páll
Only stop the CUDA profiler if there are devices
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2019-07-05
Kevin Boyd
Change error message when attempting to offload to...
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2019-07-05
Berk Hess
Change affinity enum to enum class
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2019-07-01
Berk Hess
Fix MPI deadlock in affinity setting
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2019-06-30
Kevin Boyd
Remove group scheme checks from runner
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2019-06-19
Berk Hess
Refactor PME atom handling
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2019-06-18
Mark Abraham
Move code handling mdrun -gpu_id to taskassignment...
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-06-11
Mark Abraham
Use RAII approaches for hardware information detection
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2019-05-25
Pascal Merz
Rename Integrator class
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2019-05-24
Mark Abraham
Reorder code before thread-MPI spawns threads
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2019-05-22
Mark Abraham
Rewrite starting behavior
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2019-05-22
Mark Abraham
Introduce tri-state enums for restarts
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2019-05-22
Mark Abraham
Move functionality to mdrunutility
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2019-05-03
Paul Bauer
Replace t_grps with std::vector
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2019-05-03
Berk Hess
Convert manage_threading_t and gmx_enerdata_t to C++
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2019-04-30
Berk Hess
Convert DispersionCorrection to a class
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2019-04-18
Mark Abraham
Move pull work struct out of inputrec
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2019-04-18
Mark Abraham
Improve swapcoords session lifetime management
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2019-04-17
Berk Hess
Remove group scheme search code
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2019-04-16
Szilárd Páll
Move functions operating on enerdata out of force.cpp
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2019-04-16
Berk Hess
Make mdrun -nsteps work again.
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2019-04-10
Mark Abraham
Start making IMD and swap model IMDModule
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2019-04-10
Mark Abraham
Make ImdSession into a Pimpl-ed class with factory...
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2019-04-10
Mark Abraham
Reform IMD module
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2019-04-04
Carsten Kutzner
Early exit from mdrun if group scheme is detected in...
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2019-04-02
Paul Bauer
Refactor gmx_group_t to SimulationAtomGroups
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2019-04-01
Mark Abraham
Move MDModules initialization earlier
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2019-04-01
Mark Abraham
Move enerdata ownership to mdrunner
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2019-03-27
Prashanth Kanduri
Getting rid of use_GPU(nbv) function
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2019-03-08
Berk Hess
Clean up calc_verlet_buffer_size()
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2019-03-07
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-06
Mark Abraham
Revert "Eliminate mdlib/mdrun.h"
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2019-03-06
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-02-28
Berk Hess
Use unique_ptr in nonbonded_verlet_t
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2019-02-27
Berk Hess
Use new/delete for t_forcerec
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2019-02-26
Prashanth Kanduri
Moving finish_run(...) to runner.cpp
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2019-02-25
Mark Abraham
Move code out of sim_util.cpp
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2019-02-20
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-16
Berk Hess
Move nbnxn files to nbnxm directory
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2019-02-15
Mark Abraham
Improved diagnostics when PME cannot run on GPUs
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2019-02-13
Szilárd Páll
Minor refactoring in mdrunnner
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2019-02-12
Szilárd Páll
Minor refactor of gpuid / task mapping parsing
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2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
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2019-02-04
Roland Schulz
Replace compat::make_unique with std::make_unique
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2019-02-02
Roland Schulz
Renamed listed-forces to listed_forces
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2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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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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2019-01-07
Mark Abraham
Finish removing group-scheme all-vs-all support
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2019-01-02
Mark Abraham
Merge branch release-2019
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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
Make all thread-mpi threads release cr structure
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2018-12-22
Paul Bauer
Fix mdrun -nb GPU on non-gpu builds
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2018-12-21
Kevin Boyd
Call wallcycle counter cleanup function
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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
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-14
Berk Hess
Fixed nullptr derefence in LINCS error
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2018-11-28
Mark Abraham
Introduce GpuBonded
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2018-11-26
Mark Abraham
Clean up initial log output
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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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2018-11-05
Mark Abraham
Make PME OpenCL enabled only for AMD devices
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2018-11-05
Paul Bauer
Make QM/MM code always compile
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2018-10-31
Berk Hess
Limit auto assignment of bondeds to GPUs
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2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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2018-10-16
Mark Abraham
Task assignment for bonded interactions on CUDA GPUs
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2018-10-15
Mark Abraham
De-duplicating mdrun setup
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2018-10-15
Magnus Lundborg
Enable output of average pull force and positions.
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2018-10-15
M. Eric Irrgang
Preparation for de-duplicating mdrun setup
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2018-10-14
M. Eric Irrgang
Allow API access to simulation signals.
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2018-10-12
M. Eric Irrgang
Add restraints framework.
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2018-10-11
Mark Abraham
Open mdrun log file only once
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2018-10-10
Paul Bauer
Include doi strings from zenodo during release
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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
Disable FPE explicitly for TPI force calculation
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2018-10-08
Mark Abraham
Implement PaddedVector
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2018-10-03
M. Eric Irrgang
Move mdrun mainFunction to client code.
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2018-09-29
Mark Abraham
Remove NVML support
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2018-09-28
Mark Abraham
Make some symbols in gmxpre-config.h always defined
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2018-09-26
Mark Abraham
Clarify distinct paths for mdrun log file handling
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2018-09-25
Pascal Merz
Remove unnecessary functionality from do_rerun
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2018-09-25
Pascal Merz
Prepare rerun commit
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2018-09-18
Pascal Merz
Introduce stop handler
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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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2018-09-12
Roland Schulz
Warn for type mismatch for gmx printf like functions 2/3
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2018-09-12
Berk Hess
Convert vsite structs to C++
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2018-09-11
Mark Abraham
Improve DD logging
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2018-09-07
Magnus Lundborg
Check q perturbation when PME on GPU is tested
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