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SYCL: Avoid using no_init read accessor in rocFFT
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/ runner.cpp
2021-11-05
Szilárd Páll
Split simulationWork.useGpuBufferOps into separate...
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commitdiff
2021-11-03
Andrey Alekseenko
Unify handling of GMX_ENABLE_GPU_TIMING and GMX_DISABLE...
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commitdiff
2021-10-29
Berk Hess
Reimplement constant acceleration groups
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commitdiff
2021-10-22
Andrey Alekseenko
Activate GPU update support in SYCL build
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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commitdiff
2021-10-18
Andrey Alekseenko
Disable PME Mixed mode with FEP
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commitdiff
2021-10-13
Berk Hess
Made gromacs work again without MPI
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commitdiff
2021-09-27
Mark Abraham
Use ObservablesReducer for LINCS RMSD computation
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commitdiff
2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
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commitdiff
2021-09-24
Berk Hess
Also use DD partitioning in serial
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commitdiff
2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interacti...
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commitdiff
2021-09-23
ejjordan
Make CpuPpLongRangeNonbondeds class
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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commitdiff
2021-09-07
Mark Abraham
Introduce plumbing for ObservablesReducer
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commitdiff
2021-08-30
Berk Hess
Make orires work with DD particle reordering
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commitdiff
2021-08-27
Gaurav Garg
Disable DLB if GPU direct communication Halo exchange...
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commitdiff
2021-08-19
Szilárd Páll
Add separate PME rank SimluationWorkload flags
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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commitdiff
2021-08-18
Szilárd Páll
Add PP decomposition simluationWorkload flags
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commitdiff
2021-08-18
Mark Abraham
Ensure restart with update groups always works
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commitdiff
2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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commitdiff
2021-08-02
Mark Abraham
Fix style violations
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commitdiff
2021-08-01
Alan Gray
Remove MPI comm from GPU PME-PP force transfer initiation
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
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commitdiff
2021-06-17
Mark Abraham
Rework -Weverything
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commitdiff
2021-06-16
Joe Jordan
Use unique_ptr<ListedForcesGpu> in forcerec
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commitdiff
2021-06-04
Szilárd Páll
Move useMts flag from forcerec to simulationWorkload
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commitdiff
2021-06-02
Dmitry Morozov
Add notifications for MDModules that will be used in...
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commitdiff
2021-05-31
Mark Abraham
Finish breaking up domdec_topology.cpp
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commitdiff
2021-05-31
Mark Abraham
Partial renaming of cginfo to atom info
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commitdiff
2021-05-27
Mark Abraham
Move reverse topology code to its own translation unit
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commitdiff
2021-05-27
Artem Zhmurov
Rename GpuBonded into ListedForcesGpu
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commitdiff
2021-05-26
Dmitry Morozov
Moved PME-only ranks check to domain decomposition...
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commitdiff
2021-05-20
Alan Gray
Remove GPU update restriction for replica exchange
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commitdiff
2021-05-13
Mark Abraham
Decouple update group handling from domain decompositio...
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commitdiff
2021-05-11
Mark Abraham
Apply clang-format-11
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commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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commitdiff
2021-05-05
Berk Hess
Convert t_oriresdata to C++
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commitdiff
2021-05-05
Mark Abraham
Break up dd_init_bondeds
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commitdiff
2021-05-04
Mark Abraham
Decouple update-group aspects of vsites and constraints
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commitdiff
2021-05-03
Mark Abraham
Replace bool with enum class in DomdecOptions
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commitdiff
2021-04-21
Joe Jordan
Rename some enum names in ModuleMultiThread
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commitdiff
2021-04-20
Joe Jordan
Use enum class for gmx_omp_nthreads
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commitdiff
2021-04-17
Mark Abraham
Rename files to follow style
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commitdiff
2021-04-16
Gaurav Garg
Remove thread-MPI limitation for GPU direct PME-PP...
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commitdiff
2021-04-14
Paul Bauer
Modernize wallcycle counting
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commitdiff
2021-04-13
Gaurav Garg
Remove thread-MPI limitation for GPU PP Halo exchange
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commitdiff
2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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commitdiff
2021-04-12
ejjordan
Constructor for gmx_ekindata_t
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commitdiff
2021-03-25
Joe Jordan
Use ArrayRef in special forces
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commitdiff
2021-03-23
Joe Jordan
Modernize t_nrnb
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commitdiff
2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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commitdiff
2021-03-11
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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commitdiff
2021-03-11
Andrey Alekseenko
Properly check for frozen atoms when disabling GPU...
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commitdiff
2021-03-10
Artem Zhmurov
Rename some variables in GPU task assignment and fix...
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commitdiff
2021-03-10
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2021-02-26
Joe Jordan
Only use const ref for mtop and inputrec in domdec
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commitdiff
2021-02-25
Pascal Merz
Disable cos acceleration for non leap-frog code paths
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commitdiff
2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
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commitdiff
2021-02-19
Berk Hess
Clean up DD reverse topology options
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commitdiff
2021-02-19
Joe Jordan
Use const refs in init_nb_verlet
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commitdiff
2021-02-18
Joe Jordan
Use unique_ptr for forcerec in runner
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commitdiff
2021-02-17
ejjordan
Use const ref to mtop in init_forcerec
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commitdiff
2021-02-16
Joe Jordan
Use const ref to inputrec in do_force
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
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commitdiff
2021-02-11
Pascal Merz
Disable cos acceleration for non leap-frog code paths
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commitdiff
2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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commitdiff
2021-02-08
Andrey Alekseenko
Disable FPE for SYCL builds
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commitdiff
2021-02-03
Mark Abraham
Remove support for Intel classic compiler
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commitdiff
2021-01-29
Hubert Santuz
Allow MdModules to access the topology during simulatio...
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commitdiff
2021-01-29
Dmitry Morozov
Added functionality that allows MdModules to disable...
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commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
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commitdiff
2021-01-27
Pascal Merz
Remove constant acceleration groups
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2020-12-18
Mark Abraham
Merge branch release-2021
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commitdiff
2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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commitdiff
2020-11-29
Paul Bauer
Fix build on CentOS 7
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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commitdiff
2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-04
Mark Abraham
Remove logging from hardware detection
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commitdiff
2020-11-03
Artem Zhmurov
Make the message why GPU bondeds are not available...
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commitdiff
2020-10-23
Mark Abraham
Merge branch release-2021
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commitdiff
2020-10-22
Szilárd Páll
Add missing GPU force reduction cycle counting
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-10-13
Joe Jordan
Fix segfault in pull reading
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-10-06
Artem Zhmurov
Simplify GPU usage decision function signatures
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commitdiff
2020-10-02
Alan Gray
Use workload data structures for GPU halo exchange...
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commitdiff
2020-09-30
Andrey Alekseenko
Squash SYCL DeviceContext and DeviceStream
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commitdiff
2020-09-29
Artem Zhmurov
Don't use fah_fsync
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commitdiff
2020-09-29
Alan Gray
Redevelopment of GPU Force Reduction/Buffer Ops
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commitdiff
2020-09-28
Alan Gray
Remove single-dimension limitation from GPU halo exchange
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commitdiff
2020-09-18
M. Eric Irrgang
Improve naming and docs.
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commitdiff
2020-09-18
M. Eric Irrgang
Document a Mdrunner::BuilderImplementation member.
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commitdiff
2020-09-17
Berk Hess
Move bNonbonded flag from t_forcerec to SimulationWorkload
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commitdiff
2020-09-15
Berk Hess
Fix task assignment with multiruns
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commitdiff
2020-09-15
Alan Gray
Pass devFlags into createSimulationWorkload replacing...
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commitdiff
2020-09-14
M. Eric Irrgang
Create and use SimulationInput module.
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