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alexxy/gromacs.git
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
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
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
Berk Hess
Move computeSlowForces into stepWork
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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
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 #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
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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2020-09-29
M. Eric Irrgang
Support ResourceAssignment interface for tMPI library...
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2020-09-29
M. Eric Irrgang
Allow MPI-enabled clients to provide the library commun...
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2020-09-29
M. Eric Irrgang
Use MpiContextManager to provide MPI communicator.
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2020-09-29
M. Eric Irrgang
Relocate MpiContextManager.
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2020-09-29
M. Eric Irrgang
Interface updates allowing client to provide MPI commun...
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2020-09-28
Alan Gray
Remove single-dimension limitation from GPU halo exchange
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2020-09-28
Joe Jordan
Add nblib backend: Part 1 of 2
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2020-09-28
Andrey Alekseenko
Fix error in ensureReferenceCount
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2020-09-28
Joe Jordan
Add initial nblib public API
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2020-09-28
Giovanni Bussi
Fixed incorrect enum
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2020-09-28
Artem Zhmurov
add detection of CPX 5300 w/ 2FMAs
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2020-09-27
Pascal Merz
Compare trajectories to reference data
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2020-09-27
Pascal Merz
Roll back "Ensure the modular simulator runs only when...
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2020-09-25
Andrey Alekseenko
Fix #3668
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2020-09-25
Pascal Merz
Replace FramesToCompare enum by MaxNumFrames
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2020-09-25
Mark Abraham
Ensure the modular simulator runs only when it should
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2020-09-25
Paul Bauer
Fix bad logic in regressiontest branch selection
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2020-09-24
Paul Bauer
Allow deployment of nightly webpage to server
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2020-09-24
Szilárd Páll
Improve OpenCL log/error reporting
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2020-09-23
Andrey Alekseenko
Fix false-positives in checkDeviceBuffer for OpenCL
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2020-09-23
Mark Abraham
Report name of missing OpenCL kernels
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2020-09-23
Pascal Merz
Access write checkpoint functionality directly
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2020-09-23
Pascal Merz
Implement Berendsen thermostat for modular simulator
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2020-09-23
Mark Abraham
Permit comparison of only first frames
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2020-09-23
Alan Gray
Add regression tests for gpucomm paths
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2020-09-22
Mark Abraham
Split mdrun-test
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2020-09-22
Andrey Alekseenko
Draft: Fix compilation
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2020-09-22
Paul Bauer
Make Oneapi use CCache again
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2020-09-22
Christian Blau
Nelder-Mead downhill simplex optimisation
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2020-09-21
Pascal Merz
Checkpointdata DD followup
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2020-09-21
Mark Abraham
Wrong logic was used
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2020-09-21
Gilles Gouaillardet
simd/impl_none: add missing macros
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2020-09-21
Paul Bauer
Fix script building all CI containers and add gcovr
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2020-09-21
Paul Bauer
Add OpenSSH to docs build images
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2020-09-21
Magnus Lundborg
AWH avoid constructors only differing in parameter...
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2020-09-21
Artem Zhmurov
Do not run PinnedMemoryCheckerTest when there are no...
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2020-09-21
Artem Zhmurov
Move the message to the deprEcation-policy file
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2020-09-20
Andrey Alekseenko
Add NVIDIA GPU compatibility check, following issue...
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2020-09-20
Artem Zhmurov
Set active device when the device stream manager is...
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2020-09-20
Artem Zhmurov
Allow using old environment variables, but print deprec...
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2020-09-18
Pascal Merz
Refactor v-rescale thermostat to allow for other algorithms
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2020-09-18
M. Eric Irrgang
Improve naming and docs.
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2020-09-18
Berk Hess
Remove cutoff_scheme from t_forcerec and interaction_co...
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2020-09-18
M. Eric Irrgang
Document a Mdrunner::BuilderImplementation member.
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2020-09-17
Berk Hess
Move bNonbonded flag from t_forcerec to SimulationWorkload
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2020-09-17
Pascal Merz
Rename VRescaleThermostat to VelocityScalingTemperature...
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2020-09-17
Artem Zhmurov
Remove the CPU hardware context from the general list...
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2020-09-16
Berk Hess
Remove unnecessary condition in DD force buffer resizing
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2020-09-16
Mark Abraham
Activate AMD OpenCL build in release matrix
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2020-09-16
Sebastian Keller
Reduce transitive dependencies in arrayref.h
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2020-09-16
Christian Blau
Extend user docs on affine transformations for densities
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2020-09-16
Pascal Merz
Implement modular checkpointing
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2020-09-15
Artem Zhmurov
Use common device context header for OpenCL
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2020-09-15
Paul Bauer
Break off some tests from mdrun tests
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2020-09-15
M. Eric Irrgang
Remove outdated workaround.
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2020-09-15
Berk Hess
Only extend Ewald table when necessary
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