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Avoid unnecessary CPU force buffer clearing
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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2021-02-07
Szilárd Páll
Fix clang-tidy 11 warning in nbnxm ocl kernels
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2021-02-06
Mark Abraham
Add style code for function static variables
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2021-02-05
Paul Bauer
Clang-tidy-11 fixes for utility
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2021-02-05
Paul Bauer
Fix clang-tidy-11 for domdec and utility
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2021-02-01
Paul Bauer
Fix clang-tidy
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2021-01-29
Hubert Santuz
Allow MdModules to access the topology during simulation...
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2021-01-29
Christian Blau
Update release note on QM/MM deprication
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2021-01-27
Christian Blau
Clarify lambda vector usage with figure in manual
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2021-01-26
Mark Abraham
Stop installing NB-LIB argon-forces-integration binary
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2021-01-21
Mark Abraham
Ensure residue name used by pdb2gmx matches rtp name
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2021-01-21
Mark Abraham
Suggest a workaround for pulling with -deffnm
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2021-01-20
Mark Abraham
Describe the configured precision correctly for mdrun
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2021-01-20
Paul Bauer
NBLIB: Remove preprocessor macros
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2021-01-20
Paul Bauer
Fix TPR handling for older versions.
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2021-01-20
Paul Bauer
Fix checksumming code
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2021-01-20
Mark Abraham
Fix PaddedVector move constructor
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2021-01-20
Mark Abraham
Report hwloc 1.x deprecation only when found
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2021-01-19
Berk Hess
Change default MTS force group selection
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2020-11-25
Paul Bauer
Fix error with links in docs
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2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
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2020-11-23
Magnus Lundborg
Properly check if there are perturbed constraints or...
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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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2020-11-10
Szilárd Páll
GPU codepath cycle counting fixes
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2020-11-09
Szilárd Páll
Fix cycle counting in StatePropagatorDataGpu
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2020-11-06
Artem Zhmurov
Fix doxygen comments formattig in update.h
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2020-10-30
Szilárd Páll
Clang format
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2020-10-30
Szilárd Páll
Add fvec doxygen
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2020-10-30
Szilárd Páll
Fix AMD OpenCL float3 array optimization bug
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2020-10-28
Andrey Alekseenko
Add dispatchTemplatedFunction
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2020-10-27
M. Eric Irrgang
Update image names in job definitions.
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2020-10-27
Artem Zhmurov
Remove unused velocity scaling enum value
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2020-10-27
Paul Bauer
Don't deploy nightly webpages
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2020-10-22
Paul Bauer
Fix propagating flags for Intel + Windows
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2020-10-22
Paul Bauer
Fix static linking with MSVC
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2020-10-22
Paul Bauer
Prepare master for 2022
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2020-10-22
Andrey Alekseenko
TrajectoryElement: initialize and rename logWritingStep_
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2020-10-22
Mark Abraham
Suppress warnings from clang with nvcc more widely
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2020-10-16
Alan Gray
Fix for force copy dependency of GPU force reduction
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2020-10-09
Andrey Alekseenko
Try to fix the nightly clang-tidy-9 build
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2020-10-08
Andrey Alekseenko
Add explicit types to NB kernel type enums
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2020-10-08
Andrey Alekseenko
Set CUDA hardware constants for CC 7.5, 8.6
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2020-10-08
Andrey Alekseenko
Device management: Add SYCL GpuEventSynchronizer
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2020-10-07
Andrey Alekseenko
Add GpuRegionTimer for SYCL
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2020-10-07
Erik Lindahl
New release, new quotes!
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2020-10-06
Artem Zhmurov
Remove unused canComputeOnGpu(...) function from device...
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2020-10-06
Artem Zhmurov
Simplify GPU usage decision function signatures
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2020-10-06
Andrey Alekseenko
Fix logic in init_ewald_coulomb_force_table
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2020-10-06
Artem Zhmurov
Use new GPU infrastructure in MDLib tests
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2020-10-05
Paul Bauer
Always set DeviceVendor
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2020-10-05
Paul Bauer
Fix debug message location
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2020-10-05
Paul Bauer
Add muparser and CMake handling
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2020-10-05
Paul Bauer
Fix doxygen warnings
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