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Add lambda state to dhdl.xvg with AWH fep
2021-10-06
Artem Zhmurov
Add constraints test with multiple molecules
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2021-10-06
Artem Zhmurov
Add missing synchronization calls in CUDA version of...
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2021-09-29
Artem Zhmurov
Use reference data in constraints tests
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2021-09-29
Artem Zhmurov
Update links to googletests and remove some refs to...
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2021-09-24
Artem Zhmurov
Fix clang-tidy warnings in pme and sim_utils
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2021-09-16
Artem Zhmurov
Miscellaneous doxygen fixes
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2021-09-16
Artem Zhmurov
Use a pointer to kernel parameters instead of a reference
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2021-09-15
Artem Zhmurov
Add SYCL implementation of LINCS
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2021-08-26
Artem Zhmurov
Make the output of the constraints tests readable
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2021-08-17
Artem Zhmurov
Move the ownership of the xUpdatedOnDevice event to...
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2021-08-16
Artem Zhmurov
Add common header to GpuEventSynchronizer
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2021-08-15
Artem Zhmurov
Do not allow AtomLocality::All for coordinates and...
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2021-08-09
Artem Zhmurov
Add SYCL SETTLE kernel
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2021-06-09
Artem Zhmurov
Use [..] instead of at(..) in LINCS GPU data management...
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2021-06-09
Artem Zhmurov
Compute reference indices in GPU LINCS upon data preparation
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2021-06-07
Artem Zhmurov
Remove duplicating pointers to device buffers in GPU...
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2021-06-07
Artem Zhmurov
Fix clang-format
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2021-06-03
Artem Zhmurov
Make constraints and SETTLE tests backend-agnostic
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2021-05-27
Artem Zhmurov
Add release notes about REMD with GPU update
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2021-05-27
Artem Zhmurov
Rename GpuBonded into ListedForcesGpu
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2021-05-20
Artem Zhmurov
Use MessageStringCollector class to construct error...
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2021-05-19
Artem Zhmurov
Fix clang-format
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2021-05-19
Artem Zhmurov
Make common Leap-Frog device code backend-agnostic
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2021-05-17
Artem Zhmurov
Move the stub for X buffer ops into OpenCL
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2021-05-17
Artem Zhmurov
Make NBNXM force getter available in all backends
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2021-05-14
Artem Zhmurov
Use appendIf(..) method of MessageStringCollector where...
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2021-05-14
Artem Zhmurov
Remove extra device force getter from NBNXM
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2021-05-13
Artem Zhmurov
Add appendIf(..) method and tests for MessageStringCollector
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2021-05-11
Artem Zhmurov
Make common Update-Constraints code backend-agnostic
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2021-05-11
Artem Zhmurov
Name the MDRun FEP test binary consistently
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2021-05-11
Artem Zhmurov
Fix clang-format
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2021-05-11
Artem Zhmurov
Fix conditional in assertion
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2021-05-11
Artem Zhmurov
Fix compiler warning and use static_assert
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2021-05-03
Artem Zhmurov
Fix copyright year
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2021-05-03
Artem Zhmurov
Fix clang-format
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2021-04-26
Artem Zhmurov
Clang-11 fixes for applied forces
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2021-04-23
Artem Zhmurov
Make SETTLE setup code platform-agnostic
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2021-04-23
Artem Zhmurov
Apply clang-11 fixes for fileio
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2021-04-23
Artem Zhmurov
Clang-11 fixes for PME and FFT
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2021-04-22
Artem Zhmurov
Make LINCS setup code platform-agnostic
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2021-04-19
Artem Zhmurov
Make .rtp/.tdb bond types into enum class
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2021-04-19
Artem Zhmurov
Make Compartment, Channel, ChannelHistory and Domaint...
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2021-04-19
Artem Zhmurov
Make XDR type into enum class
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2021-04-12
Artem Zhmurov
Add a note on early return in device buffer operations
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2021-04-12
Artem Zhmurov
Clean some headers in NBNXM GPU
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2021-04-11
Artem Zhmurov
Add early returns in clearDeviceBuffer(...) in OpenCL...
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2021-04-03
Artem Zhmurov
Rename NBAtomData into NBAtomDataGpu
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2021-03-31
Artem Zhmurov
Unify gpu_free(...) function in OpenCL, CUDA and SYCL...
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2021-03-31
Artem Zhmurov
Fix conditional on when DtoH forces copy occur
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2021-03-30
Artem Zhmurov
Use default constructor for the device buffers that...
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2021-03-25
Artem Zhmurov
Unify gpu_upload_shiftvec(...) function in NBNXM
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2021-03-21
Artem Zhmurov
Move the atomToInteractionLocality(...) into locality.h
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2021-03-19
Artem Zhmurov
Unify init_gpu function in NBNXM
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2021-03-16
Artem Zhmurov
Unify gpu_init_atomdata(...) function
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2021-03-16
Artem Zhmurov
Unify gpu_launch_cpyback(...) function in NBNXM
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2021-03-16
Artem Zhmurov
Unify gpu_init_atomdata(...) function
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2021-03-15
Artem Zhmurov
Move pmalloc(..)/pfree(...) to separate source files...
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2021-03-15
Artem Zhmurov
Do not overallocate shiftVec and fshifts buffers in...
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2021-03-15
Artem Zhmurov
Add a cool quote from Elvis Presley's song
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2021-03-15
Artem Zhmurov
Fix clang-format in topio.cpp
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2021-03-11
Artem Zhmurov
Unify insertNonLocalDependency(...) function in NBNXM
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2021-03-11
Artem Zhmurov
Fix clang-tidy failures in AWH tests
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2021-03-10
Artem Zhmurov
Rename some variables in GPU task assignment and fix...
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2021-03-10
Artem Zhmurov
Rework atom locality validity checks
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2021-03-09
Artem Zhmurov
Unify gpu_copy_xq_to_gpu(...) function
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2021-02-26
Artem Zhmurov
Add device-to-device copy function wrapper with tests...
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2021-02-24
Artem Zhmurov
Add tests on asynchronous host-to-device copy and back
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2021-02-24
Artem Zhmurov
Use GpuTimers in CUDA and OpenCL versions of NBNXM...
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2021-02-23
Artem Zhmurov
Fix doxygen in domdec
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2021-02-23
Artem Zhmurov
Use getAtomRanges(...) function in NBNXM more
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2021-02-22
Artem Zhmurov
Unify NB atoms and staging data structures in OpenCL...
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2021-02-22
Artem Zhmurov
Add FloatN aliases to OpenCL and use them in NBNXM
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2021-02-22
Artem Zhmurov
Add FloatN aliases to CUDA and use them in NBNXM
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2021-02-20
Artem Zhmurov
Set temperature scaling groups upon construction of...
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2021-02-19
Artem Zhmurov
Unify and clarify a couple of macro definitions in...
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2021-02-17
Artem Zhmurov
Use GpuEventSynchronizer in NBNXM
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2021-02-11
Artem Zhmurov
Fix MPI build
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2021-02-09
Artem Zhmurov
Name streams after locality
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2021-02-09
Artem Zhmurov
Fix clang-format
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2021-02-08
Artem Zhmurov
Parametrize constraints test over the test systems
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2021-02-04
Artem Zhmurov
Make LJ combination rule enum into an enum class
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2021-02-02
Artem Zhmurov
Use make_unique instead of reset when private implementation...
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2021-01-29
Artem Zhmurov
Rmove dependency on Constraints object from compute_globals...
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2020-11-24
Artem Zhmurov
Improve handling of CUDA API errors
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2020-11-23
Artem Zhmurov
Make corresponding device active before each TestDevice...
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2020-11-23
Artem Zhmurov
Separate VV first and second steps from MD loop
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2020-11-23
Artem Zhmurov
Remove coolquote that sounds offensive without context
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2020-11-17
Artem Zhmurov
Use lambdas to get the list of PBC names from the map...
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2020-11-09
Artem Zhmurov
Remove source file that is no longer in use
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2020-11-06
Artem Zhmurov
Fix doxygen comments formattig in update.h
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2020-11-03
Artem Zhmurov
Make the message why GPU bondeds are not available...
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2020-10-27
Artem Zhmurov
Remove unused velocity scaling enum value
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2020-10-26
Artem Zhmurov
Clear constraints RMSD values upon domains reset
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2020-10-22
Artem Zhmurov
Use and properly initialize PRNG when hardware random...
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2020-10-22
Artem Zhmurov
Introduce intermediate variable so that compiler will...
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2020-10-22
Artem Zhmurov
Fix formatting of the authors list
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2020-10-12
Artem Zhmurov
Fix the seeding of PRNG when it is used instead of RG
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2020-10-09
Artem Zhmurov
Cool quote picking can freeze when hardware random...
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2020-10-08
Artem Zhmurov
Add Andrey Alekseenko to the list of authors
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2020-10-06
Artem Zhmurov
Remove unused canComputeOnGpu(...) function from device...
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