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Update mdrun-performance.rst
2020-10-01
Szilárd Páll
Update mdrun-performance.rst
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2020-10-01
Gilles Gouaillardet
docs: add ARM+SVE support to the release notes and...
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2020-10-01
Gilles Gouaillardet
hardware: detect ARM SVE architecture at runtime
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2020-10-01
Gilles Gouaillardet
cmake: use simd support for ARM+SVE
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2020-10-01
Gilles Gouaillardet
simd: add support for aarch64+sve (ARM_SVE)
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2020-10-01
Gilles Gouaillardet
simd: revamp the (templated) decr3Hsimd() subroutine
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2020-10-01
Artem Zhmurov
Add missing include into the tests comparison helper
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2020-10-01
Andrey Alekseenko
Device management: Add SYCL DeviceBuffer
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2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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2020-09-30
Mark Abraham
Fix warnings issued by clang with nvcc
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2020-09-30
Pascal Merz
Fix #3655
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2020-09-29
Paul Bauer
Fix doxygen warnings
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2020-09-29
ejjordan
Fail gracefully when nblib cannot be built
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2020-09-29
Joe Jordan
Add nblib backend: Part 2 of 2
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2020-09-29
Paul Bauer
Add post submit rules to CI
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2020-09-28
Alan Gray
Remove single-dimension limitation from GPU halo exchange
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2020-09-28
Andrey Alekseenko
Fix error in ensureReferenceCount
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2020-09-27
Pascal Merz
Compare trajectories to reference data
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2020-09-23
Mark Abraham
Report name of missing OpenCL kernels
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2020-09-21
Mark Abraham
Wrong logic was used
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2020-09-21
Paul Bauer
Add OpenSSH to docs build images
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2020-09-16
Berk Hess
Remove unnecessary condition in DD force buffer resizing
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2020-09-15
Paul Bauer
Fix missing installed files for OpenCL PME
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2020-09-15
Erik Lindahl
Fix minor warnings noticed by Intel compilers
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2020-09-15
Artem Zhmurov
Fix VSite out of range error message
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2020-09-11
Paul Bauer
Remove leftover data after refactoring
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2020-09-11
Paul Bauer
Fix doxygen for unused parameters.
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2020-09-10
Paul Bauer
Minor fix to the printout for regtest builds
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2020-09-10
Artem Zhmurov
Use device information object instead of id when performing...
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2020-09-10
Joe Jordan
Replace GMX_ASSERT with assert in vectypes.h
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2020-09-09
Artem Zhmurov
Restore GMX_FORCE_UPDATE_DEFAULT_GPU environment varible...
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2020-09-08
Andrey Alekseenko
Fix clang-tidy warning
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2020-09-08
Andrey Alekseenko
Fix "GPU detection deactivated" message when it in...
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2020-09-07
Christian Blau
Fix clang-format failure in coordinatetransformation.h
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2020-09-07
Artem Zhmurov
Fix clang-format
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2020-09-02
Berk Hess
Move listed and wall forces out of do_force_lowlevel()
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2020-08-27
M. Eric Irrgang
Use a heap object for inputrec in gmx::Mdrunner::mdrunner().
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2020-08-20
Alan Gray
Fix bug in Lincs GPU setup
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2020-08-17
Mark Abraham
Fix isHostMemoryPinned for changes in CUDA 11.0
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2020-08-07
Alan Gray
Revert "Modernize STL usage" for fixedCapacityVector
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2020-07-30
M. Eric Irrgang
Remove disabled test for superseded feature.
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2020-07-27
Artem Zhmurov
Fix clang-tidy warning
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2020-07-24
Simon Christ
Assertion string and typo fix
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2020-07-07
Christian Blau
Move finalising routine into mtop
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2020-07-07
Paul Bauer
Move densityfitting to its own directory
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2020-07-07
Kevin Boyd
Add stricter ASAN checks
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2020-06-29
Paul Bauer
Make everything run on Gitlab infrastructure.
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2020-06-24
Paul Bauer
Fix warning about needing config.h
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2020-06-16
Artem Zhmurov
Add missing end-of-line in the GPU update assignment...
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2020-06-05
Artem Zhmurov
Move calculation of kinetic energy to md_support
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2020-06-05
Paul Bauer
Fix failing webpage build
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2020-06-04
Artem Zhmurov
Make a error message less confusing
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2020-06-04
Artem Zhmurov
Update the release notes
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2020-06-03
Berk Hess
Fix missing PBC in SHAKE
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2020-05-29
Paul Bauer
Add test for InteractionList
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2020-05-25
Artem Zhmurov
Remove dependence on t_mdatoms from GPU version of...
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2020-05-23
Artem Zhmurov
Remove dependence on t_mdatoms from pull code
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2020-05-22
Artem Zhmurov
Remove dependence of constraints on t_mdatoms
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2020-05-20
Paul Bauer
Fix compile errors
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2020-05-20
M. Eric Irrgang
Make sure images have /usr/bin/python
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2020-05-19
Berk Hess
Refactor print_missing_interactions()
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2020-05-19
Paul Bauer
Remove unnecessary includes of arrayref.h
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2020-05-11
Artem Zhmurov
Remove the duplicating note from the release notes
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2020-04-29
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
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2020-04-29
Mark Abraham
Fixed several clang-tidy issues
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2020-04-16
Artem Zhmurov
New cool quote
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2020-04-01
Mark Abraham
Fix minor bug with tools time-unit conversions
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2020-03-25
Artem Zhmurov
Make use of the DeviceStreamManager
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2020-03-20
Artem Zhmurov
Add OpenCL error reporting to GPU region timer
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2020-03-19
Szilárd Páll
Fix DLB initial state reporting
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2020-03-18
Mark Abraham
Fix unused variable in PME OpenCL kernel
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2020-03-18
Artem Zhmurov
Make some doxygen errors more clear
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2020-03-13
Mark Abraham
Require padded atom data for PME GPU
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2020-03-11
Szilárd Páll
Reorganize dipole calculation in do_force
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2020-03-11
Artem Zhmurov
Fix the post-submit failures
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2020-03-11
Christian Blau
Amend optional documentation
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2020-03-09
Mark Abraham
Consolidate PME GPU spline infrastructure
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2020-03-07
Paul Bauer
Add clang-tidy script
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2020-03-05
Berk Hess
Add InteractionDefinitions
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2020-03-04
Magnus Lundborg
Separate AWH parameter reading and checking
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2020-03-03
Artem Zhmurov
Move the PmePPCommGpu initialization from forcerec...
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2020-03-02
Paul Bauer
Add Cuda build to gitlab CI
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2020-02-25
Artem Zhmurov
Fix the RVec to float3 conversion test
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2020-02-22
David van der Spoel
Fixed bug in gmx disre due to inconsistency in input.
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2020-02-22
Artem Zhmurov
Add missing header and disable failing test
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2020-02-20
Artem Zhmurov
Do not call PME GPU builder in CPU code paths
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2020-02-20
Artem Zhmurov
Use GROMACS wrappers for EXPECT_THROW/NO_THROW in PME...
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2020-02-17
Szilárd Páll
Add simulation workload flag for dipole computation
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2020-02-15
Szilárd Páll
Fix gpuudpate and gpucomm matrix docs
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2020-02-15
Berk Hess
Remove 1 pulse DD request
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2020-02-15
Alan Gray
Multiple pulses for GPU Halo Exchange
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2020-02-11
Artem Zhmurov
Clean up trivial function and duplicating macroses...
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2020-02-11
Artem Zhmurov
Fix the nightly failure
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2020-02-08
Artem Zhmurov
Temporary disable RVec->float3 conversion test to fix...
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2020-02-06
Artem Zhmurov
Move DeviceInfo into GPU traits
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2020-02-05
Artem Zhmurov
Make OpenCL DeviceVendor into enum class and move to...
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2020-02-05
Artem Zhmurov
Move non-bonded initialization out of the forcerec
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2020-02-05
Pascal Merz
Test PaddedVector to ArrayRef conversion
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2020-02-05
Artem Zhmurov
Fix typo in and remove a couple of duplicates from...
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2020-02-01
Artem Zhmurov
Couple cool quotes
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