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Update mdrun message to reflect that Cuda CC>=3.5 is supported.
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
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
2021-10-21
Andrey Alekseenko
Balance event consumption for GPU update code path
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commitdiff
2021-10-21
Berk Hess
Add lambda state to dhdl.xvg with AWH fep
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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
2021-10-11
Alan Gray
Bug fix for irregular replex steps with GPU update
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commitdiff
2021-10-06
Pascal Merz
Implement pull for modular simulator
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commitdiff
2021-10-06
Alan Gray
Rework GPU halo and state propagator streams and depend...
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commitdiff
2021-09-29
Dmitry Morozov
Activate QMMM MDModule
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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
2021-09-25
Mark Abraham
Improve ObservablesReducer and its handling
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commitdiff
2021-09-24
Berk Hess
Also use DD partitioning in serial
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commitdiff
2021-09-24
Artem Zhmurov
Fix clang-tidy warnings in pme and sim_utils
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commitdiff
2021-09-23
Szilárd Páll
Fix incorrect event dependency of GPU update
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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
2021-09-16
Mark Abraham
Eliminate GMX_MIMIC symbol from source code
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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commitdiff
2021-09-10
Berk Hess
Compute correct dV/dl when nstcalcenergy % nstdhdl...
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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
Use workload flags more in do_md()
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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
2021-08-19
Mark Abraham
Restrict scope of step and step_rel
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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
Artem Zhmurov
Move the ownership of the xUpdatedOnDevice event to...
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commitdiff
2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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commitdiff
2021-08-03
Andrey Alekseenko
Remove StatePropagatorDataGpu::getVelocitiesReadyOnDevi...
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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
2021-06-08
Pascal Merz
Unify FEP period setting
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commitdiff
2021-06-07
Mark Abraham
Make LocalTopologyChecker class and hide implementation...
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commitdiff
2021-06-04
Szilárd Páll
Move useMts flag from forcerec to simulationWorkload
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commitdiff
2021-06-03
Mark Abraham
Remove preprocessor usage for atomInfo
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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
2021-05-27
Mark Abraham
Move the code of what will later implement LocalTopolog...
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commitdiff
2021-05-26
Dmitry Morozov
Moved PME-only ranks check to domain decomposition...
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commitdiff
2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
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commitdiff
2021-05-20
Alan Gray
Remove GPU update restriction for replica exchange
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commitdiff
2021-05-19
Artem Zhmurov
Fix clang-format
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commitdiff
2021-05-19
ejjordan
Make TrotterSequence enum class
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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
Szilárd Páll
Remove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag...
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commitdiff
2021-05-11
Artem Zhmurov
Fix clang-format
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commitdiff
2021-05-11
Szilárd Páll
Eliminate duplicate CPU->GPU copy of x
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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
Paul Bauer
Fix include order
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commitdiff
2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
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commitdiff
2021-05-05
Mark Abraham
Restore pull output to rerun
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commitdiff
2021-05-05
Mark Abraham
Break up dd_init_bondeds
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commitdiff
2021-05-05
Joe Jordan
Remove mdatoms from coupling code and use more ArrayRef
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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
ejjordan
Remove mdatoms from expanded
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commitdiff
2021-05-03
Mark Abraham
Replace bool with enum class in DomdecOptions
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commitdiff
2021-05-03
Joe Jordan
ArrayRef in pme
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commitdiff
2021-04-30
Christoph Junghans
fix build on F34
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commitdiff
2021-04-27
Joe Jordan
Apply clang-tidy11 to mdrun
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commitdiff
2021-04-27
ejjordan
Increase const correctness of t_mdatoms use in md.cpp
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commitdiff
2021-04-26
Joe Jordan
Remove inputrec from initialize_lambdas signature
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commitdiff
2021-04-21
ejjordan
Finish removing t_mdatoms from update module
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commitdiff
2021-04-21
Joe Jordan
Mostly remove t_mdatoms from update signatures
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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
2021-04-14
Andrey Alekseenko
Fix misc-misplaced-const clang-tidy warning
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commitdiff
2021-04-13
Berk Hess
Implement dynamic pair search for EM
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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
Joe Jordan
Pass cFREEZE and cTC to update after DD partitioning
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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
2021-04-11
Joe Jordan
Pass ref_t to initialize_lambdas
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commitdiff
2021-04-10
ejjordan
Minor forcerec cleanup
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commitdiff
2021-03-31
Joe Jordan
ArrayRefs and const refs in global_stat
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commitdiff
2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
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commitdiff
2021-03-25
Berk Hess
Localize variables in do_lbfgs()
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commitdiff
2021-03-25
Joe Jordan
Use ArrayRef in special forces
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commitdiff
2021-03-25
Joe Jordan
Use ArrayRef in signatures of constraints and some...
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commitdiff
2021-03-23
Joe Jordan
Modernize t_nrnb
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commitdiff
2021-03-23
ejjordan
More const ref in shellfc
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commitdiff
2021-03-22
Szilárd Páll
Remove a misplaced update cycle closing
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commitdiff
2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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commitdiff
2021-03-19
Joe Jordan
Make non bonded energy terms enum class
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commitdiff
2021-03-19
ejjordan
Use const refs in atoms2md signature
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commitdiff
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