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Modernize t_nrnb
[alexxy/gromacs.git]
/
src
/
2021-03-23
Joe Jordan
Modernize t_nrnb
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commitdiff
2021-03-23
Joe Jordan
Use ArrayRef in calc_mu
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commitdiff
2021-03-23
ejjordan
More const ref in shellfc
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commitdiff
2021-03-23
Gaurav Garg
Detect CUDA-aware support in underlying MPI implementation
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commitdiff
2021-03-22
ejjordan
Use ArrayRef in do_ewald
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commitdiff
2021-03-22
Mark Abraham
Use StringToEnumValueConverter and enumValueToString...
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commitdiff
2021-03-22
Andrey Alekseenko
Fix compiler and linter warnings
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commitdiff
2021-03-22
Andrey Alekseenko
Remove incorrect assertion for GPU timing in SYCL
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commitdiff
2021-03-22
Kevin Boyd
Clean up leaks in t_inputrec
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commitdiff
2021-03-22
Szilárd Páll
Remove a misplaced update cycle closing
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commitdiff
2021-03-21
Szilárd Páll
Rename sendFToPpCudaDirect
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commitdiff
2021-03-21
Artem Zhmurov
Move the atomToInteractionLocality(...) into locality.h
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commitdiff
2021-03-19
Andrey Alekseenko
Store buffer without offset in GpuForceReduction::Impl...
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commitdiff
2021-03-19
Artem Zhmurov
Unify init_gpu function in NBNXM
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commitdiff
2021-03-19
Andrey Alekseenko
Use DeviceBuffer<RVec> in GPU force reduction and PME...
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commitdiff
2021-03-19
Andrey Alekseenko
Enable compiling LeapFrog with hipSYCL
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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
Paul Bauer
Make wallcycle comments proper doxygen
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commitdiff
2021-03-19
Berk Hess
Remove const cast in update code
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commitdiff
2021-03-19
Joe Jordan
Use more arrayref in listed forces sigatures
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commitdiff
2021-03-19
Paul Bauer
Remove mdatoms from forceprovider call signature
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commitdiff
2021-03-19
Joe Jordan
Use ArrayRef in ewald_LRcorrection
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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
Andrey Alekseenko
Fix a warning from CUDA 10.1
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commitdiff
2021-03-19
ejjordan
Use ArrayRef in gmx_pme_send_parameters
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commitdiff
2021-03-19
ejjordan
Use const refs in atoms2md signature
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commitdiff
2021-03-18
Paul Bauer
Add wallcycle counting tests
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commitdiff
2021-03-17
Andrey Alekseenko
Use DeviceBuffer in GPU update and NBNXM code
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commitdiff
2021-03-17
ejjordan
Use ArrayRef<const real> in gmx_pme_do
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commitdiff
2021-03-17
Paul Bauer
Fix errors overlooked in gmx msd changes
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commitdiff
2021-03-16
Joe Jordan
Use RVec and std::array in gmx_domdec_comm_t
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commitdiff
2021-03-16
Kevin Boyd
Migrate gmx msd to the trajectoryanalysis framework
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commitdiff
2021-03-16
Artem Zhmurov
Unify gpu_init_atomdata(...) function
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commitdiff
2021-03-16
Artem Zhmurov
Unify gpu_launch_cpyback(...) function in NBNXM
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commitdiff
2021-03-16
Joe Jordan
Remove conditional assignemnt of cell sizes from domdec...
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commitdiff
2021-03-16
Artem Zhmurov
Unify gpu_init_atomdata(...) function
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commitdiff
2021-03-15
Artem Zhmurov
Move pmalloc(..)/pfree(...) to separate source files...
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commitdiff
2021-03-15
Paul Bauer
Move M_PI definition to math/units.h
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commitdiff
2021-03-15
Paul Bauer
Add another cool quote.
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commitdiff
2021-03-15
Artem Zhmurov
Do not overallocate shiftVec and fshifts buffers in...
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commitdiff
2021-03-15
Artem Zhmurov
Add a cool quote from Elvis Presley's song
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commitdiff
2021-03-15
Artem Zhmurov
Fix clang-format in topio.cpp
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commitdiff
2021-03-14
Kevin Boyd
Fix leak in cpp_opts
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commitdiff
2021-03-14
Szilárd Páll
Use existing PME f ready event in PmeForceSenderGpu
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commitdiff
2021-03-13
Szilárd Páll
Rename launchReceiveCoordinatesFromPpCudaDirect
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commitdiff
2021-03-12
Andrey Alekseenko
Add DeviceAccessor<T,read> ctor from const DeviceBuffer<T>
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commitdiff
2021-03-12
Paul Bauer
Modernize PME GPU timing enums
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commitdiff
2021-03-12
Alan Gray
Move responsibility for GPU force clearing to state...
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commitdiff
2021-03-11
Artem Zhmurov
Unify insertNonLocalDependency(...) function in NBNXM
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commitdiff
2021-03-11
Szilárd Páll
Simplify gmx_pme_send_force_vir_ener()
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commitdiff
2021-03-11
Alan Gray
Fix unit test error due to GPU peer access already...
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commitdiff
2021-03-11
Artem Zhmurov
Fix clang-tidy failures in AWH tests
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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
Paul Bauer
Make AWH parameters proper C++
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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
Artem Zhmurov
Rework atom locality validity checks
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commitdiff
2021-03-10
Andrey Alekseenko
Convert PmeGpu->kernelParams->atoms.d_forces to RVec
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commitdiff
2021-03-10
Joe Jordan
Remove param fillLocal, which was always false, from...
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commitdiff
2021-03-10
Paul Bauer
Change vector references to Arrayref in AWH
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commitdiff
2021-03-10
Andrey Alekseenko
Revert "Wrap more device pointers in DeviceBuffer"...
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commitdiff
2021-03-10
Pascal Merz
Don't test for pressure in replica exchange regression
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commitdiff
2021-03-10
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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commitdiff
2021-03-10
Andrey Alekseenko
Wrap more device pointers in DeviceBuffer
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commitdiff
2021-03-09
Artem Zhmurov
Unify gpu_copy_xq_to_gpu(...) function
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commitdiff
2021-03-09
ejjordan
Move radian-angle conversions to math/utility
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commitdiff
2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
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commitdiff
2021-03-08
Mark Abraham
Revert "Use std::aligned_alloc"
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commitdiff
2021-03-08
Andrey Alekseenko
Use map to speed up PreprocessingAtomTypes::atomTypeFro...
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commitdiff
2021-03-08
ejjordan
Remove includes from math/utilities that are not needed...
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commitdiff
2021-03-08
Andrey Alekseenko
Fix "wait before marking" synchronization bug
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commitdiff
2021-03-07
Andrey Alekseenko
Fix clang-tidy complaint failing our CI lint test
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commitdiff
2021-03-05
Andrey Alekseenko
Fix typo introduced during nbfp_comb refactoring
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commitdiff
2021-03-05
Szilárd Páll
Clarify the SYCL subgroup size on different targets
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commitdiff
2021-03-05
Paul Bauer
Remove physical constant enums
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commitdiff
2021-03-05
Mark Abraham
Fix clang-format and naming of static variable
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commitdiff
2021-03-05
Mark Abraham
Introduce StringToEnumValue
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commitdiff
2021-03-04
Paul Bauer
Modernize AWH enumerations
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commitdiff
2021-03-04
Szilárd Páll
Simplify LJ parameter lookup
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commitdiff
2021-03-03
Mark Abraham
Remove PDO reading from gmx wham
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commitdiff
2021-03-02
Paul Bauer
Modernize atom enums
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commitdiff
2021-03-02
Paul Bauer
Fix nightly clang-tidy build
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commitdiff
2021-03-02
Paul Bauer
Use optional instead of magic numbers in preprocessing
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commitdiff
2021-03-02
Mark Abraham
Use std::aligned_alloc
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commitdiff
2021-03-02
Andrey Alekseenko
Set up build with hipSYCL
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commitdiff
2021-03-01
Joe Jordan
Use const ref for mtop and inputrec in EnergyOutput...
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commitdiff
2021-02-28
Joe Jordan
Use more const ref in domdec API
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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
2021-02-26
Artem Zhmurov
Add device-to-device copy function wrapper with tests...
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commitdiff
2021-02-26
Mark Abraham
Deprecate gmx::Any
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commitdiff
2021-02-26
Pascal Merz
Introduce GTest regression tests for replica exchange
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commitdiff
2021-02-25
Pascal Merz
Increase multsim test flexibility, test multisim + DD
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commitdiff
2021-02-25
Pascal Merz
Fix testing of positions against reference data
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commitdiff
2021-02-24
Artem Zhmurov
Add tests on asynchronous host-to-device copy and back
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commitdiff
2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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commitdiff
2021-02-24
Artem Zhmurov
Use GpuTimers in CUDA and OpenCL versions of NBNXM...
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commitdiff
2021-02-23
Pascal Merz
Fix multi-sim checkpoint writing bug
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commitdiff
2021-02-23
Joe Jordan
Use verbose names in init_forcerec
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commitdiff
2021-02-23
Artem Zhmurov
Fix doxygen in domdec
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commitdiff
2021-02-23
Artem Zhmurov
Use getAtomRanges(...) function in NBNXM more
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commitdiff
2021-02-22
Mark Abraham
Hide newly exposed domdec internals
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commitdiff
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