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SYCL: Avoid using no_init read accessor in rocFFT
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/ runner.cpp
2019-11-21
Mark Abraham
Merge branch release-2020
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commitdiff
2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-20
Alan Gray
Move pmePpCommGpu reset outside do_md
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2019-11-14
Berk Hess
Simplify t_forcerec destruction
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-11-01
Berk Hess
Add haveEwaldSurfaceContribution to SimulationWorkload
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2019-10-31
Alan Gray
Bug fix for event passed to GPU comm features
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2019-10-31
Berk Hess
Update GPU update restrictions
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2019-10-29
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-29
Artem Zhmurov
Switch the GPU buffer ops on when update is on GPU
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2019-10-28
Szilárd Páll
Extend SimulationWorkload with CPU flags
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2019-10-28
Artem Zhmurov
Allow using update flag
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2019-10-24
Berk Hess
Add bool useDomainDecomposition in mdrunner
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2019-10-23
Berk Hess
Move locality.h from nbnxm to mdtypes
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2019-10-23
Artem Zhmurov
Slight improvements to decideWhetherToUseGpuForUpdate...
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2019-10-23
Alan Gray
Enable GPU Peer Access in GPU Utilities
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2019-10-22
Berk Hess
Require -ei for essential dynamics
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2019-10-21
Szilárd Páll
Override GMX_GPU_DD_COMMS if nonbondeds are off
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2019-10-21
Artem Zhmurov
Add environment variable that changes the meaning of...
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2019-10-18
Artem Zhmurov
Remove excessive H2D and D2H copies of velocities when...
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2019-10-18
Christian Blau
Adaptive force scaling for densityfitting
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2019-10-17
Szilárd Páll
Disable GMX_GPU_PME_PP_COMMS if PME is not offloaded
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2019-10-15
Alan Gray
PME/PP GPU Pimpl Class and GPU->CPU Communication for...
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2019-10-13
Mark Abraham
Ensure environment variable use does not give warnings
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2019-10-13
Szilárd Páll
Move buffer ops / PME F reduction flags into StepWorkload
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2019-10-10
Szilárd Páll
Fix conditions for building StatePropagatorDataGpu
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2019-10-10
Szilárd Páll
Construct a struct with development feature flags
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2019-10-10
Paul Bauer
Basic population of simulation workload
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2019-10-07
Artem Zhmurov
Pass the GPU streams to StatePropagatorDataGpu constructor
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2019-10-07
Mark Abraham
Extend GPU traits class
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2019-10-07
Artem Zhmurov
Fix a bug in GPU halo exchange initialization
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2019-10-01
Artem Zhmurov
StatePropagatorDataGpu object to manage GPU forces...
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2019-10-01
Mark Abraham
Move GPU task assignment
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2019-10-01
Mark Abraham
Removed dependency on commrec of mdrun setup
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2019-09-30
Mark Abraham
Make a builder for DD
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2019-09-30
Szilárd Páll
Move PME GPU program building later
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2019-09-30
Carsten Kutzner
Corrected a few typos in documentation and comments
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2019-09-26
Paul Bauer
Revert "Remove update flag again"
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2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
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2019-09-24
Mark Abraham
Merge "Merge branch release-2019 into master"
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-23
Paul Bauer
Change MPI setup to communicate TPR as buffer
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2019-09-22
Paul Bauer
Remove update flag again
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2019-09-22
Artem Zhmurov
Disable GPU update/constraints when neither PME nor...
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2019-09-20
Mark Abraham
Refactor to create a GpuTaskAssignments object
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2019-09-19
Mark Abraham
Use GPU halo exchange only when compatible DD is available
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2019-09-19
Berk Hess
Remove charge group data from t_forcerec
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2019-09-19
Paul Bauer
Add basic interface to run update on GPU
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2019-09-18
Szilárd Páll
Set up workload data structures
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2019-09-18
Alan Gray
GPU Force Halo Exchange
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2019-09-17
Pascal Merz
Make modular simulator the default code path for md...
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2019-09-16
Alan Gray
GPU halo exchange
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-09-10
Mark Abraham
Use more RAII semantics with t_commrec
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2019-09-06
Mark Abraham
Clean up commrec uniformly
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2019-09-06
Christian Blau
Periodic boundary correction for density fitting
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2019-09-05
Christian Blau
Add reference density file option to densityfitting
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2019-09-04
Szilárd Páll
Centralize more MD/force shedule flags
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2019-09-02
Mark Abraham
Move initialization of clFFT
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2019-09-01
Christian Blau
Add checkpointing for MdModules
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2019-08-26
Christian Blau
Activation of density fitting and move of module notifi...
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2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-14
Christian Blau
Internal parameter storage for IMDModules
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2019-08-08
Christian Blau
Provide callbacks/notifications for MDModules
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2019-08-05
Pascal Merz
Move ownership of kinetic energy object to ISimulator
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2019-08-05
Pascal Merz
Introduce SimulatorBuilder
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2019-08-02
Pascal Merz
Introduce Simulator base class
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2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
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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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commitdiff
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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