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Disable PME Mixed mode with FEP
2021-10-18
Andrey Alekseenko
Disable PME Mixed mode with FEP
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2021-09-09
Andrey Alekseenko
Fix typo in selectSpreadKernelPtr causing wrong kernel...
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2021-09-09
Andrey Alekseenko
Enable GPU PME unit tests
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2021-08-17
Andrey Alekseenko
Make ExpfitTest.EffnERREST well defined
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2021-06-18
Andrey Alekseenko
Minor docs fixes
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2021-05-19
Andrey Alekseenko
Remove accidental use of RDTSCP with GMX_USE_RDTSCP=off
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2021-04-22
Andrey Alekseenko
Fix buffer overrun when invalid value passed to numPbcDimensions
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2021-04-15
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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2021-03-11
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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2021-02-19
Andrey Alekseenko
Correct docs and add safeguard for non-pulsed electric...
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2021-02-03
Andrey Alekseenko
Initialize rollingPruningNumParts in init_plist
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2021-01-28
Andrey Alekseenko
Reintroduce CI job descriptions
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2021-01-27
Andrey Alekseenko
SYCL: fix typo in a test and clean-up non-standard...
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2021-01-25
Andrey Alekseenko
Update self-documentation in admin/git-pre-commit
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2021-01-21
Andrey Alekseenko
Keep the number of tMPI ranks consistent with the number...
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2021-01-09
Andrey Alekseenko
densityfit: Fix typo in use of iterators
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2020-12-09
Andrey Alekseenko
Fix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels
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2020-11-10
Andrey Alekseenko
Fix "GMX_CUDA|OCL_NB_EWALD_TWINCUT is disabling twin...
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2020-11-09
Andrey Alekseenko
Add SYCL implementation of LeapFrogGpu
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2020-11-09
Andrey Alekseenko
Fix intemittent MdrunIOTests segfault
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2020-11-06
Andrey Alekseenko
Suggest environment variable to limit visible SYCL...
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2020-11-02
Andrey Alekseenko
Rework handling of PATH-like variables in GMXRC.bash/zsh
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2020-10-30
Andrey Alekseenko
Rework handling of PATH-like variables in GMXRC.bash/zsh
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2020-10-28
Andrey Alekseenko
Make dispatchTemplatedFunction compatible with MSVC
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2020-10-28
Andrey Alekseenko
Add dispatchTemplatedFunction
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2020-10-22
Andrey Alekseenko
TrajectoryElement: initialize and rename logWritingStep_
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2020-10-21
Andrey Alekseenko
Revert "densityfit: Fix inconsistent use of iterators"
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2020-10-21
Andrey Alekseenko
densityfit: Fix inconsistent use of iterators
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2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
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2020-10-15
Andrey Alekseenko
Increase tolerances for NBlibTest.SpcMethanolForcesAreCorrec...
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2020-10-14
Andrey Alekseenko
Add static constexpr members to naming style guide
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2020-10-14
Andrey Alekseenko
Revert "CUDA nightly fail: Dirty hack"
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2020-10-09
Andrey Alekseenko
api/nblib/tests/integrator.cpp: Minor changes
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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
NBlibTest/IntegratorWorks: Initialize x's and v's
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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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2020-10-08
Andrey Alekseenko
Activate SYCL build on CI
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2020-10-07
Andrey Alekseenko
Add GpuRegionTimer for SYCL
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2020-10-07
Andrey Alekseenko
Make LeapFrogGpu less tied to CUDA
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2020-10-07
Andrey Alekseenko
mdlib/tests/leapfrog: Make GPU tests more platform...
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2020-10-06
Andrey Alekseenko
Fix logic in init_ewald_coulomb_force_table
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2020-10-01
Andrey Alekseenko
Remove ensureReferenceCount from OpenCL's GpuEventSynchronizer
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2020-10-01
Andrey Alekseenko
Device management: Add SYCL DeviceBuffer
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2020-09-30
Andrey Alekseenko
Squash SYCL DeviceContext and DeviceStream
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2020-09-30
Andrey Alekseenko
Fix Doxygen formula generation
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2020-09-28
Andrey Alekseenko
Fix error in ensureReferenceCount
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2020-09-25
Andrey Alekseenko
Fix #3668
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2020-09-23
Andrey Alekseenko
Fix false-positives in checkDeviceBuffer for OpenCL
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2020-09-22
Andrey Alekseenko
Draft: Fix compilation
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2020-09-20
Andrey Alekseenko
Add NVIDIA GPU compatibility check, following issue...
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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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