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Migrate gmx msd to the trajectoryanalysis framework
[alexxy/gromacs.git]
/
src
/
2021-03-16
Kevin Boyd
Migrate gmx msd to the trajectoryanalysis framework
tree
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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
2021-02-22
Joe Jordan
Hold unique_ptr to gmx_ewald_tab_t in forcerec
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commitdiff
2021-02-22
Joe Jordan
Hold unique_ptr for interaction_const in forcerec
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commitdiff
2021-02-22
Mark Abraham
Fix code so clang-tidy no longer complains
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commitdiff
2021-02-22
ejjordan
remove InteractionLocality from PairListSet constructor
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commitdiff
2021-02-22
Artem Zhmurov
Unify NB atoms and staging data structures in OpenCL...
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commitdiff
2021-02-22
Paul Bauer
Remove raw pointer to gmx_reverse_top
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commitdiff
2021-02-22
Berk Hess
Reduce use of gmx_domdec_t in domdec_topology.cpp
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
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commitdiff
2021-02-22
Artem Zhmurov
Add FloatN aliases to OpenCL and use them in NBNXM
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commitdiff
2021-02-22
Artem Zhmurov
Add FloatN aliases to CUDA and use them in NBNXM
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commitdiff
2021-02-22
Andrey Alekseenko
Rename our SYCL aliases floatN to FloatN
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commitdiff
2021-02-20
Artem Zhmurov
Set temperature scaling groups upon construction of...
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commitdiff
2021-02-20
Joe Jordan
Remove unsed structs from nblist and use vector in...
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commitdiff
2021-02-19
Joe Jordan
Revome unused code from nsgrid
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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
2021-02-19
Andrey Alekseenko
Replace sqrt with std::sqrt in mdatoms.cpp
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commitdiff
2021-02-19
ejjordan
Pass restraint data structures to bonded functions
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commitdiff
2021-02-19
Artem Zhmurov
Unify and clarify a couple of macro definitions in...
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commitdiff
2021-02-19
Joe Jordan
Rename and add doxygen to reaction field params in...
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commitdiff
2021-02-18
Joe Jordan
Use unique_ptr for forcerec in runner
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commitdiff
2021-02-18
Andrey Alekseenko
Make the use of GpuEventSynchronizer in SYCL conformant...
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commitdiff
2021-02-18
ejjordan
Fix includes and forward declarations of domdec in...
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commitdiff
2021-02-18
ejjordan
Use array in gmx_domdec_zones_t
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commitdiff
2021-02-18
Paul Bauer
Fix doxygen in SYCL code
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commitdiff
2021-02-18
Pascal Merz
Implement velocity terms for virtual sites
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commitdiff
2021-02-18
Andrey Alekseenko
SYCL NBNXM offload support
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commitdiff
2021-02-18
Szilárd Páll
Clean up box vector constants in do_force
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commitdiff
2021-02-17
Pascal Merz
Introduce test checking freeze groups
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commitdiff
2021-02-17
Artem Zhmurov
Use GpuEventSynchronizer in NBNXM
tree
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commitdiff
2021-02-17
ejjordan
Remove dead function declarations from forcerec
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commitdiff
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