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alexxy/gromacs.git
2020-10-16
Magnus Lundborg
When loading AWH user data do not convolve the bias...
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2020-10-16
Alan Gray
Fix for force copy dependency of GPU force reduction
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2020-10-16
Mark Abraham
Fixes for clang 11
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2020-10-15
Andrey Alekseenko
Increase tolerances for NBlibTest.SpcMethanolForcesAreC...
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2020-10-14
Andrey Alekseenko
Add static constexpr members to naming style guide
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2020-10-14
Mark Abraham
Fix compilation with MSVC
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2020-10-14
Mark Abraham
Fix string interpolation error
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2020-10-14
Mark Abraham
Fix bonded tests
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2020-10-14
Andrey Alekseenko
Revert "CUDA nightly fail: Dirty hack"
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2020-10-13
Joe Jordan
Fix segfault in pull reading
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2020-10-13
Paul Bauer
Do not validate build for external source management
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2020-10-12
Gilles Gouaillardet
Fix nblib flags
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2020-10-12
Artem Zhmurov
Fix the seeding of PRNG when it is used instead of RG
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2020-10-09
Szilárd Páll
Fix NBLIB CMake error message
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2020-10-09
Andrey Alekseenko
api/nblib/tests/integrator.cpp: Minor changes
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2020-10-09
Artem Zhmurov
Cool quote picking can freeze when hardware random...
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2020-10-09
Andrey Alekseenko
Try to fix the nightly clang-tidy-9 build
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2020-10-09
Berk Hess
Add MTS support for pull and AWH
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2020-10-09
Christian Blau
Remove dysfunctional QMMM interface pt5
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2020-10-09
Paul Bauer
Remove under the hood editing of pdb files
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2020-10-09
Magnus Lundborg
AWH: Remove random term from FEP tests
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2020-10-08
M. Eric Irrgang
Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.
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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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2020-10-08
Artem Zhmurov
Add Andrey Alekseenko to the list of authors
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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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2020-10-07
Mark Abraham
Update to oneAPI beta09
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2020-10-07
M. Eric Irrgang
Improve gmxPythonDiscovery.cmake
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2020-10-07
Andrey Alekseenko
Make LeapFrogGpu less tied to CUDA
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2020-10-07
Paul Bauer
Fix download location for regressiontests
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2020-10-07
Andrey Alekseenko
mdlib/tests/leapfrog: Make GPU tests more platform...
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2020-10-07
Paul Bauer
Fix SYCL compilation
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-06
Artem Zhmurov
Remove unused canComputeOnGpu(...) function from device...
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2020-10-06
Paul Bauer
Set proper deviceVendor with SYCL
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2020-10-06
Artem Zhmurov
Simplify GPU usage decision function signatures
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2020-10-06
Paul Bauer
Prepare for GROMACS 2020.5
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2020-10-06
Paul Bauer
GROMACS version 2020.4
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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
Berk Hess
Remove incorrect cycle suppression
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2020-10-05
Paul Bauer
Fix doxygen warnings
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2020-10-05
M. Eric Irrgang
Don't override user provided CMAKE_OSX_DEPLOYMENT_TARGET.
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2020-10-05
Pascal Merz
Fix ForceBuffers compiler warning
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2020-10-02
Mark Abraham
Cleaned up CUDA compilation
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2020-10-02
Paul Bauer
Work-around for RDRAND returning -1 on Ryzen
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2020-10-02
M. Eric Irrgang
Handle gmxapi tmpi parameters better.
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2020-10-02
M. Eric Irrgang
Let gmxapi installation record the GROMACS library...
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2020-10-02
Paul Bauer
Remove anonymous namespace in ARM SVE header
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2020-10-02
Joe Jordan
Add tests for setStringEntry
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2020-10-02
Mark Abraham
Update GoogleTest to v1.8.1
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2020-10-02
Christian Blau
Fix FEP lambda interpolation for reruns
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2020-10-02
Alan Gray
Use workload data structures for GPU halo exchange...
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2020-10-02
Gilles Gouaillardet
arm_sve: fix decr3Hsimd()
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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
Andrey Alekseenko
Remove ensureReferenceCount from OpenCL's GpuEventSynch...
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2020-10-01
M. Eric Irrgang
Use updated images for Python CI jobs.
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2020-10-01
Artem Zhmurov
Add missing include into the tests comparison helper
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2020-10-01
Paul Bauer
Break up MPI tests
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2020-10-01
Paul Bauer
Fix post merge acceptance pipeline for release-2020
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2020-10-01
Berk Hess
Move computeSlowForces into stepWork
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2020-10-01
Christian Blau
Fix the FEP lambda interpolation
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2020-10-01
Andrey Alekseenko
Device management: Add SYCL DeviceBuffer
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2020-10-01
Pascal Merz
Update modular simulator docs
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2020-09-30
Joe Jordan
Add nblib sample script
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2020-09-30
Pascal Merz
Regression-test-style Google tests for FEP
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2020-09-30
M. Eric Irrgang
Restrict gmxapi pytest tests to `-nt 2`
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2020-09-30
Andrey Alekseenko
Squash SYCL DeviceContext and DeviceStream
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2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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2020-09-30
Paul Bauer
Update CI on 2020 branch
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2020-09-30
M. Eric Irrgang
Specify OMP_NUM_THREADS for Pyhon CI scripts.
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2020-09-30
Mark Abraham
Fix warnings issued by clang with nvcc
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2020-09-30
Andrey Alekseenko
Fix Doxygen formula generation
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2020-09-30
Paul Bauer
Revert "Add new GROMACS logo and use it in the manual."
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2020-09-30
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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2020-09-30
Pascal Merz
Fix #3655
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2020-09-30
Pascal Merz
Fix #3694
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2020-09-30
Paul Bauer
Add new GROMACS logo and use it in the manual.
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2020-09-30
Artem Zhmurov
Restore destructor for GpuTest and gmx_hw_info_t
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2020-09-29
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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2020-09-29
Paul Bauer
Fix doxygen warnings
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2020-09-29
Artem Zhmurov
Don't use fah_fsync
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2020-09-29
ejjordan
Fail gracefully when nblib cannot be built
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2020-09-29
Artem Zhmurov
Remove two-stage initialization in DeviceStream
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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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2020-09-29
Alan Gray
Redevelopment of GPU Force Reduction/Buffer Ops
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2020-09-29
M. Eric Irrgang
Clarifications for ResourceAssignment interface.
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