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Use default constructor for the device buffers that can be uninitialized
[alexxy/gromacs.git]
/
src
/
2021-03-30
Artem Zhmurov
Use default constructor for the device buffers that...
tree
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commitdiff
2021-03-30
Paul Bauer
Fix some include guards in gmx ana
tree
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commitdiff
2021-03-30
Andrey Alekseenko
Allow the use of only one backend at a time with SYCL...
tree
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commitdiff
2021-03-30
kanduri
Turn t_forcerec.shift_vec into an std::vector of gmx...
tree
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commitdiff
2021-03-30
Berk Hess
Add coordIndex to t_pull_coord
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commitdiff
2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
tree
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commitdiff
2021-03-29
Joe Jordan
Add tests for calcvir
tree
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commitdiff
2021-03-29
Alan Gray
Avoid unnecessary CPU force buffer clearing
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commitdiff
2021-03-29
Joe Jordan
Move nsgrid header/source from mdlib to domdec
tree
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commitdiff
2021-03-27
Mark Abraham
Update developer guide on error handling
tree
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commitdiff
2021-03-27
Andrey Alekseenko
Avoid enqueueing the same event multiple times in nbnxn...
tree
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commitdiff
2021-03-26
Joe Jordan
Use ArrayRefs instead of mdatoms in gmx_nb_free_energy_...
tree
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commitdiff
2021-03-26
Szilárd Páll
Allow setting nbnxm cluster size for SYCL
tree
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commitdiff
2021-03-25
Berk Hess
Localize variables in do_lbfgs()
tree
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commitdiff
2021-03-25
Joe Jordan
Use more vectors for EnergyOutput private members
tree
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commitdiff
2021-03-25
Artem Zhmurov
Unify gpu_upload_shiftvec(...) function in NBNXM
tree
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commitdiff
2021-03-25
Joe Jordan
Constructor for t_tabledata
tree
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commitdiff
2021-03-25
ejjordan
ArrayRef and const ref in gmx_nb_free_energy_kernel
tree
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commitdiff
2021-03-25
Joe Jordan
Use ArrayRef in special forces
tree
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commitdiff
2021-03-25
ejjordan
Fix some doxygen errors
tree
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commitdiff
2021-03-25
Mark Abraham
Fixed unused variable warning
tree
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commitdiff
2021-03-25
Joe Jordan
Use ArrayRef in signatures of constraints and some...
tree
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commitdiff
2021-03-24
Paul Bauer
Inline wallcycle counting functions
tree
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commitdiff
2021-03-24
Andrey Alekseenko
Unify nbnxn_gpu_init_x_to_nbat_x
tree
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commitdiff
2021-03-24
Andrey Alekseenko
Add missing GMX_ASSERT(haveCopiedXFromGpu)
tree
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commitdiff
2021-03-24
ejjordan
Remove nb_kernel_data_t
tree
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commitdiff
2021-03-24
ejjordan
Remove unneeded members from nb_kernel_data_t
tree
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commitdiff
2021-03-24
Paul Bauer
Use TextWriter in msd tests
tree
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commitdiff
2021-03-23
Berk Hess
Add comparison operator to BasicVector
tree
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commitdiff
2021-03-23
Szilárd Páll
Fix deviceIdsAssigned() to return a unique list of IDs
tree
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commitdiff
2021-03-23
ejjordan
Forward declare ArrayRef more and inlcude basedefinitio...
tree
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commitdiff
2021-03-23
Joe Jordan
Modernize t_nrnb
tree
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commitdiff
2021-03-23
Joe Jordan
Use ArrayRef in calc_mu
tree
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commitdiff
2021-03-23
ejjordan
More const ref in shellfc
tree
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commitdiff
2021-03-23
Gaurav Garg
Detect CUDA-aware support in underlying MPI implementation
tree
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commitdiff
2021-03-22
ejjordan
Use ArrayRef in do_ewald
tree
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commitdiff
2021-03-22
Mark Abraham
Use StringToEnumValueConverter and enumValueToString...
tree
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commitdiff
2021-03-22
Andrey Alekseenko
Fix compiler and linter warnings
tree
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commitdiff
2021-03-22
Andrey Alekseenko
Remove incorrect assertion for GPU timing in SYCL
tree
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commitdiff
2021-03-22
Kevin Boyd
Clean up leaks in t_inputrec
tree
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commitdiff
2021-03-22
Szilárd Páll
Remove a misplaced update cycle closing
tree
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commitdiff
2021-03-21
Szilárd Páll
Rename sendFToPpCudaDirect
tree
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commitdiff
2021-03-21
Artem Zhmurov
Move the atomToInteractionLocality(...) into locality.h
tree
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commitdiff
2021-03-19
Andrey Alekseenko
Store buffer without offset in GpuForceReduction::Impl...
tree
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commitdiff
2021-03-19
Artem Zhmurov
Unify init_gpu function in NBNXM
tree
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commitdiff
2021-03-19
Andrey Alekseenko
Use DeviceBuffer<RVec> in GPU force reduction and PME...
tree
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commitdiff
2021-03-19
Andrey Alekseenko
Enable compiling LeapFrog with hipSYCL
tree
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commitdiff
2021-03-19
Paul Bauer
Bulk change to const ref for mtop
tree
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commitdiff
2021-03-19
Paul Bauer
Make wallcycle comments proper doxygen
tree
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commitdiff
2021-03-19
Berk Hess
Remove const cast in update code
tree
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commitdiff
2021-03-19
Joe Jordan
Use more arrayref in listed forces sigatures
tree
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commitdiff
2021-03-19
Paul Bauer
Remove mdatoms from forceprovider call signature
tree
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commitdiff
2021-03-19
Joe Jordan
Use ArrayRef in ewald_LRcorrection
tree
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commitdiff
2021-03-19
Joe Jordan
Make non bonded energy terms enum class
tree
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commitdiff
2021-03-19
Andrey Alekseenko
Fix a warning from CUDA 10.1
tree
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commitdiff
2021-03-19
ejjordan
Use ArrayRef in gmx_pme_send_parameters
tree
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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
tree
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commitdiff
2021-03-17
Andrey Alekseenko
Use DeviceBuffer in GPU update and NBNXM code
tree
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commitdiff
2021-03-17
ejjordan
Use ArrayRef<const real> in gmx_pme_do
tree
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commitdiff
2021-03-17
Paul Bauer
Fix errors overlooked in gmx msd changes
tree
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commitdiff
2021-03-16
Joe Jordan
Use RVec and std::array in gmx_domdec_comm_t
tree
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commitdiff
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
tree
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commitdiff
2021-03-16
Artem Zhmurov
Unify gpu_launch_cpyback(...) function in NBNXM
tree
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commitdiff
2021-03-16
Joe Jordan
Remove conditional assignemnt of cell sizes from domdec...
tree
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commitdiff
2021-03-16
Artem Zhmurov
Unify gpu_init_atomdata(...) function
tree
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commitdiff
2021-03-15
Artem Zhmurov
Move pmalloc(..)/pfree(...) to separate source files...
tree
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commitdiff
2021-03-15
Paul Bauer
Move M_PI definition to math/units.h
tree
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commitdiff
2021-03-15
Paul Bauer
Add another cool quote.
tree
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commitdiff
2021-03-15
Artem Zhmurov
Do not overallocate shiftVec and fshifts buffers in...
tree
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commitdiff
2021-03-15
Artem Zhmurov
Add a cool quote from Elvis Presley's song
tree
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commitdiff
2021-03-15
Artem Zhmurov
Fix clang-format in topio.cpp
tree
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commitdiff
2021-03-14
Kevin Boyd
Fix leak in cpp_opts
tree
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commitdiff
2021-03-14
Szilárd Páll
Use existing PME f ready event in PmeForceSenderGpu
tree
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commitdiff
2021-03-13
Szilárd Páll
Rename launchReceiveCoordinatesFromPpCudaDirect
tree
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commitdiff
2021-03-12
Andrey Alekseenko
Add DeviceAccessor<T,read> ctor from const DeviceBuffer<T>
tree
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commitdiff
2021-03-12
Paul Bauer
Modernize PME GPU timing enums
tree
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commitdiff
2021-03-12
Alan Gray
Move responsibility for GPU force clearing to state...
tree
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commitdiff
2021-03-11
Artem Zhmurov
Unify insertNonLocalDependency(...) function in NBNXM
tree
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commitdiff
2021-03-11
Szilárd Páll
Simplify gmx_pme_send_force_vir_ener()
tree
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commitdiff
2021-03-11
Alan Gray
Fix unit test error due to GPU peer access already...
tree
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commitdiff
2021-03-11
Artem Zhmurov
Fix clang-tidy failures in AWH tests
tree
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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++
tree
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commitdiff
2021-03-10
Artem Zhmurov
Rename some variables in GPU task assignment and fix...
tree
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commitdiff
2021-03-10
Artem Zhmurov
Rework atom locality validity checks
tree
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commitdiff
2021-03-10
Andrey Alekseenko
Convert PmeGpu->kernelParams->atoms.d_forces to RVec
tree
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commitdiff
2021-03-10
Joe Jordan
Remove param fillLocal, which was always false, from...
tree
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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"...
tree
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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
tree
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commitdiff
2021-03-09
Artem Zhmurov
Unify gpu_copy_xq_to_gpu(...) function
tree
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commitdiff
2021-03-09
ejjordan
Move radian-angle conversions to math/utility
tree
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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"
tree
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commitdiff
2021-03-08
Andrey Alekseenko
Use map to speed up PreprocessingAtomTypes::atomTypeFro...
tree
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commitdiff
2021-03-08
ejjordan
Remove includes from math/utilities that are not needed...
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commitdiff
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