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Fix link for dssp download
2021-10-27
Paul Bauer
Fix link for dssp download
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2021-10-26
Joe Jordan
Add missing parameter to dihedral docs
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2021-10-25
Roland Schulz
Fix #3300
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2021-10-22
Mark Abraham
Fix cuda clang-tidy issues
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2021-10-22
ejjordan
Improve doxygen in some nblib listed forces files
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2021-10-21
Magnus Lundborg
Improve variable naming in NB FEP kernel for loop.
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2021-10-21
Andrey Alekseenko
Unify a bit decideWhetherToUseGpusForPme* functions
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2021-10-21
Berk Hess
Improve AWH bias sharing documentation
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2021-10-18
Andrey Alekseenko
Fix UB when generating local indices for constraints
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2021-10-18
Mark Abraham
Fix clang-tidy error in new GPU code
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2021-09-25
Andrey Alekseenko
SYCL PME Gather kernel
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2021-09-25
Mark Abraham
Improve ObservablesReducer and its handling
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2021-09-24
Artem Zhmurov
Fix clang-tidy warnings in pme and sim_utils
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2021-09-21
Andrey Alekseenko
SYCL PME Spread kernel
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2021-09-17
Andrey Alekseenko
SYCL: prepareGpuKernelArgument/launchGpuKernel
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2021-09-17
Andrey Alekseenko
Fix Clang warnings for built-in XDR libraries
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2021-09-15
Artem Zhmurov
Add SYCL implementation of LINCS
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2021-09-15
Andrey Alekseenko
Fix clang warnings
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2021-08-25
Carsten Kutzner
Fixed typos in replica exchange formulas
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2021-08-19
Szilárd Páll
Avoid using cr->duty in setupStepWorkload
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2021-08-19
Szilárd Páll
Clarify StepWorkload doxygen
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2021-08-18
Joe Jordan
Simplify nblib listed forces type tests
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2021-08-17
Andrey Alekseenko
Make ExpfitTest.EffnERREST well defined
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2021-08-16
Andrey Alekseenko
Update regular CI images to OneAPI 2021.3.0
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2021-08-05
Mark Abraham
Lift atom type lookup out of inner loops
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2021-08-02
Mark Abraham
Fix style violations
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2021-06-26
Mark Abraham
Decouple PME GPU 3DFFT from PME GPU module
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2021-06-25
Paul Bauer
Fix wallcycle counting
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2021-06-16
Mark Abraham
Make doxygen assertion more helpful
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2021-06-16
Paul Bauer
Remove workaround for old clang
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2021-06-10
Paul Bauer
Update parts of the CPU CMAP kernel
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2021-06-09
Andrey Alekseenko
Bump hipSYCL version in the CI container
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2021-06-09
Artem Zhmurov
Use [..] instead of at(..) in LINCS GPU data management...
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2021-06-08
Paul Bauer
Allow selection of rocm version to install
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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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2021-06-06
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
Andrey Alekseenko
Remove accidental use of RDTSCP with GMX_USE_RDTSCP=off
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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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