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Updates to nblib test infra and tests
2021-06-06
Joe Jordan
Updates to nblib test infra and tests
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2021-06-04
Pascal Merz
Pull and AWH exact continuation tests
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2021-06-03
Mark Abraham
Remove useless charge-group work during repartitioning
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2021-05-27
Artem Zhmurov
Rename GpuBonded into ListedForcesGpu
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2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
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2021-05-21
Pascal Merz
Introduce frequency for CompositeSimulatorElement
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2021-05-19
Andrey Alekseenko
Support GPU update without constraints
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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
Make NBNXM force getter available in all backends
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2021-05-13
Artem Zhmurov
Add appendIf(..) method and tests for MessageStringCollector
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2021-05-13
Mark Abraham
Decouple update group handling from domain decomposition...
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2021-05-11
Szilárd Páll
Remove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag...
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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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2021-05-11
Szilárd Páll
Eliminate duplicate CPU->GPU copy of x
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2021-05-11
Andrey Alekseenko
Add SYCL implementation of GPU F buffer operations
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2021-05-11
Mark Abraham
Rename pdb2gmx tests
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2021-05-10
Joe Jordan
Fix harmless bug in nonbonded FEP tests
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2021-05-10
Andrey Alekseenko
Add SYCL implementation of GPU X buffer operations
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2021-05-10
Paul Bauer
Make clang-tidy check more aggressive
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2021-05-10
Andrey Alekseenko
SYCL: Allow copying an uninitialized DeviceBuffer object
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2021-05-04
ejjordan
Remove mdatoms from vsite
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2021-05-03
ejjordan
Remove mdatoms from pairs in listed forces
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2021-05-03
Artem Zhmurov
Fix copyright year
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2021-05-03
Mark Abraham
Respect umask when creating temporary file
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2021-05-03
ejjordan
Remove mdatoms from expanded
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2021-05-03
Gilles Gouaillardet
densityfitting: add missing include file
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2021-04-27
ejjordan
Increase const correctness of t_mdatoms use in md.cpp
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2021-04-26
Paul Bauer
Fix incorrect handling of single residue chains
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2021-04-21
Szilárd Páll
Remove isnormal() check around the atomic increment
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2021-04-21
Joe Jordan
Mostly remove t_mdatoms from update signatures
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2021-04-21
Szilárd Páll
Fix nbnxm hipSYCL kernels 64-wide exec on AMD
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2021-04-21
Mark Abraham
Fix doxygen for MessageStringCollector
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2021-04-20
Joe Jordan
clang-tidy-11 fixes for topology, gpu_utils, and selection
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2021-04-19
ejjordan
clang-tidy-11 fixes for analysisdata
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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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2021-04-14
Andrey Alekseenko
Use host buffer instead of host accessors in SYCL LeapFrog
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2021-04-13
Pascal Merz
Fix check source
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2021-04-12
Szilárd Páll
Workaround for compilation with hipSYCL 0.9.1
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2021-04-11
Andrey Alekseenko
Add GpuEventSynchronizer::isMarked to SYCL verion
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2021-04-11
Paul Bauer
Fix Apple OpenCL build and add to CI
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2021-04-03
Artem Zhmurov
Rename NBAtomData into NBAtomDataGpu
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2021-04-02
Paul Bauer
Replace gmx_mtop_ilistloop_all
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2021-04-02
ejjordan
Move domdec/partition into gmx namespace; minor cleanup
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2021-04-02
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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2021-04-02
Paul Bauer
Make FileOptionTypes enum class
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2021-03-31
Mark Abraham
Make EnumerationArray::size() not static
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2021-03-31
Paul Bauer
Move cluster methods to its own file
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2021-03-30
Artem Zhmurov
Use default constructor for the device buffers that...
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2021-03-30
Paul Bauer
Fix some include guards in gmx ana
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2021-03-29
Joe Jordan
Add tests for calcvir
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2021-03-29
Alan Gray
Avoid unnecessary CPU force buffer clearing
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2021-03-29
Kevin Boyd
Remove unused LSAN suppressions
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2021-03-27
Mark Abraham
Update developer guide on error handling
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2021-03-27
Andrey Alekseenko
Avoid enqueueing the same event multiple times in nbnxn_atom...
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2021-03-25
ejjordan
ArrayRef and const ref in gmx_nb_free_energy_kernel
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2021-03-24
Andrey Alekseenko
Unify nbnxn_gpu_init_x_to_nbat_x
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2021-03-24
Andrey Alekseenko
Add missing GMX_ASSERT(haveCopiedXFromGpu)
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2021-03-23
Joe Jordan
Use ArrayRef in calc_mu
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2021-03-22
Andrey Alekseenko
Remove incorrect assertion for GPU timing in SYCL
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2021-03-22
Szilárd Páll
Remove a misplaced update cycle closing
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2021-03-21
Artem Zhmurov
Move the atomToInteractionLocality(...) into locality.h
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2021-03-18
Paul Bauer
Add wallcycle counting tests
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2021-03-16
Joe Jordan
Use RVec and std::array in gmx_domdec_comm_t
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2021-03-16
Artem Zhmurov
Unify gpu_launch_cpyback(...) function in NBNXM
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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
Fix clang-format in topio.cpp
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2021-03-13
Szilárd Páll
Rename launchReceiveCoordinatesFromPpCudaDirect
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2021-03-13
Paul Bauer
Remove cyclic dependency check from check-source
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2021-03-12
Andrey Alekseenko
Add DeviceAccessor<T,read> ctor from const DeviceBuffer<T>
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2021-03-12
Alan Gray
Move responsibility for GPU force clearing to state...
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2021-03-11
Artem Zhmurov
Unify insertNonLocalDependency(...) function in NBNXM
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2021-03-11
Szilárd Páll
Simplify gmx_pme_send_force_vir_ener()
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2021-03-11
Alan Gray
Fix unit test error due to GPU peer access already...
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2021-03-11
Andrey Alekseenko
Properly check for frozen atoms when disabling GPU...
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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
Andrey Alekseenko
Convert PmeGpu->kernelParams->atoms.d_forces to RVec
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2021-03-10
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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2021-03-10
Andrey Alekseenko
Wrap more device pointers in DeviceBuffer
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2021-03-07
Andrey Alekseenko
Fix clang-tidy complaint failing our CI lint test
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2021-02-26
Joe Jordan
Only use const ref for mtop and inputrec in domdec
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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
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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2021-02-22
Mark Abraham
Hide newly exposed domdec internals
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2021-02-22
Mark Abraham
Fix code so clang-tidy no longer complains
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2021-02-22
ejjordan
remove InteractionLocality from PairListSet constructor
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2021-02-22
Artem Zhmurov
Add FloatN aliases to OpenCL and use them in NBNXM
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2021-02-20
Joe Jordan
Remove unsed structs from nblist and use vector in...
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2021-02-18
Andrey Alekseenko
Make the use of GpuEventSynchronizer in SYCL conformant...
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2021-02-18
Szilárd Páll
Clean up box vector constants in do_force
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2021-02-17
Artem Zhmurov
Use GpuEventSynchronizer in NBNXM
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2021-02-13
Paul Bauer
Fix release docs build
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2021-02-11
Joe Jordan
Use unique_ptr for tables
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2021-02-09
Andrey Alekseenko
SYCL compilation and code compatibility changes
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2021-02-09
Artem Zhmurov
Fix clang-format
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2021-02-09
Paul Bauer
Fix range check bug in gmx covar
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2021-02-08
Paul Bauer
Fix clang-tidy-11 for trajectoryanalysis
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