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Add nblib sample script
[alexxy/gromacs.git]
/
src
/
2020-09-30
Pascal Merz
Regression-test-style Google tests for FEP
tree
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commitdiff
2020-09-30
Andrey Alekseenko
Squash SYCL DeviceContext and DeviceStream
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commitdiff
2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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commitdiff
2020-09-30
Mark Abraham
Fix warnings issued by clang with nvcc
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commitdiff
2020-09-30
Pascal Merz
Fix #3655
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commitdiff
2020-09-30
Pascal Merz
Fix #3694
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commitdiff
2020-09-30
Artem Zhmurov
Restore destructor for GpuTest and gmx_hw_info_t
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commitdiff
2020-09-29
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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commitdiff
2020-09-29
Paul Bauer
Fix doxygen warnings
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commitdiff
2020-09-29
Artem Zhmurov
Remove two-stage initialization in DeviceStream
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commitdiff
2020-09-29
Alan Gray
Redevelopment of GPU Force Reduction/Buffer Ops
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commitdiff
2020-09-29
M. Eric Irrgang
Allow MPI-enabled clients to provide the library commun...
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commitdiff
2020-09-29
M. Eric Irrgang
Interface updates allowing client to provide MPI commun...
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commitdiff
2020-09-28
Alan Gray
Remove single-dimension limitation from GPU halo exchange
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commitdiff
2020-09-28
Andrey Alekseenko
Fix error in ensureReferenceCount
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commitdiff
2020-09-28
Giovanni Bussi
Fixed incorrect enum
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commitdiff
2020-09-28
Artem Zhmurov
add detection of CPX 5300 w/ 2FMAs
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commitdiff
2020-09-27
Pascal Merz
Compare trajectories to reference data
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commitdiff
2020-09-27
Pascal Merz
Roll back "Ensure the modular simulator runs only when...
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commitdiff
2020-09-25
Andrey Alekseenko
Fix #3668
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commitdiff
2020-09-25
Pascal Merz
Replace FramesToCompare enum by MaxNumFrames
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commitdiff
2020-09-25
Mark Abraham
Ensure the modular simulator runs only when it should
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commitdiff
2020-09-24
Szilárd Páll
Improve OpenCL log/error reporting
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commitdiff
2020-09-23
Andrey Alekseenko
Fix false-positives in checkDeviceBuffer for OpenCL
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commitdiff
2020-09-23
Mark Abraham
Report name of missing OpenCL kernels
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commitdiff
2020-09-23
Pascal Merz
Access write checkpoint functionality directly
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commitdiff
2020-09-23
Pascal Merz
Implement Berendsen thermostat for modular simulator
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commitdiff
2020-09-23
Mark Abraham
Permit comparison of only first frames
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commitdiff
2020-09-22
Mark Abraham
Split mdrun-test
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commitdiff
2020-09-22
Andrey Alekseenko
Draft: Fix compilation
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commitdiff
2020-09-22
Christian Blau
Nelder-Mead downhill simplex optimisation
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commitdiff
2020-09-21
Pascal Merz
Checkpointdata DD followup
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commitdiff
2020-09-21
Mark Abraham
Wrong logic was used
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commitdiff
2020-09-21
Gilles Gouaillardet
simd/impl_none: add missing macros
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commitdiff
2020-09-21
Magnus Lundborg
AWH avoid constructors only differing in parameter...
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commitdiff
2020-09-21
Artem Zhmurov
Do not run PinnedMemoryCheckerTest when there are no...
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commitdiff
2020-09-20
Andrey Alekseenko
Add NVIDIA GPU compatibility check, following issue...
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commitdiff
2020-09-20
Artem Zhmurov
Set active device when the device stream manager is...
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commitdiff
2020-09-20
Artem Zhmurov
Allow using old environment variables, but print deprec...
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commitdiff
2020-09-18
Pascal Merz
Refactor v-rescale thermostat to allow for other algorithms
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commitdiff
2020-09-18
M. Eric Irrgang
Improve naming and docs.
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commitdiff
2020-09-18
Berk Hess
Remove cutoff_scheme from t_forcerec and interaction_co...
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commitdiff
2020-09-18
M. Eric Irrgang
Document a Mdrunner::BuilderImplementation member.
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commitdiff
2020-09-17
Berk Hess
Move bNonbonded flag from t_forcerec to SimulationWorkload
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commitdiff
2020-09-17
Pascal Merz
Rename VRescaleThermostat to VelocityScalingTemperature...
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commitdiff
2020-09-17
Artem Zhmurov
Remove the CPU hardware context from the general list...
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commitdiff
2020-09-16
Berk Hess
Remove unnecessary condition in DD force buffer resizing
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commitdiff
2020-09-16
Sebastian Keller
Reduce transitive dependencies in arrayref.h
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commitdiff
2020-09-16
Christian Blau
Extend user docs on affine transformations for densities
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commitdiff
2020-09-16
Pascal Merz
Implement modular checkpointing
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commitdiff
2020-09-15
Artem Zhmurov
Use common device context header for OpenCL
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commitdiff
2020-09-15
Paul Bauer
Break off some tests from mdrun tests
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commitdiff
2020-09-15
M. Eric Irrgang
Remove outdated workaround.
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commitdiff
2020-09-15
Berk Hess
Only extend Ewald table when necessary
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commitdiff
2020-09-15
Erik Lindahl
Enable GMX_GPU=SYCL compiles
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commitdiff
2020-09-15
Paul Bauer
Fix missing installed files for OpenCL PME
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commitdiff
2020-09-15
Christian Blau
All coordinates in the density-guided-simulation group...
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commitdiff
2020-09-15
Berk Hess
Fix task assignment with multiruns
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commitdiff
2020-09-15
Erik Lindahl
Fix minor warnings noticed by Intel compilers
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commitdiff
2020-09-15
Alan Gray
Pass devFlags into createSimulationWorkload replacing...
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commitdiff
2020-09-15
Artem Zhmurov
Fix VSite out of range error message
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commitdiff
2020-09-14
M. Eric Irrgang
Create and use SimulationInput module.
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commitdiff
2020-09-14
Artem Zhmurov
Use common device context header for OpenCL
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commitdiff
2020-09-14
M. Eric Irrgang
Refine the CMakeLists.txt for MPI gmxapi tests.
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commitdiff
2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
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commitdiff
2020-09-12
Mark Abraham
Fix GPU device info broadcast with MPI
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commitdiff
2020-09-11
ejjordan
Move src/api cmake logic into src/api cmake file
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commitdiff
2020-09-11
Paul Bauer
Remove leftover data after refactoring
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commitdiff
2020-09-11
Paul Bauer
Fix doxygen for unused parameters.
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commitdiff
2020-09-11
Artem Zhmurov
Define stubs for GPU data structures in SYCL to make...
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commitdiff
2020-09-10
Christian Blau
Simplify and fix how lambda values are set
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commitdiff
2020-09-10
Roland Schulz
Fix Visual Studio build
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commitdiff
2020-09-10
Roland Schulz
Simpify CheckpointData
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commitdiff
2020-09-10
Artem Zhmurov
Use common device context header for OpenCL
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commitdiff
2020-09-10
Berk Hess
Add angles to ListedForces selections
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commitdiff
2020-09-10
Artem Zhmurov
Use device information object instead of id when perfor...
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commitdiff
2020-09-10
Berk Hess
Fix memory corruption with strings in grompp
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commitdiff
2020-09-10
Joe Jordan
Replace GMX_ASSERT with assert in vectypes.h
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commitdiff
2020-09-10
Artem Zhmurov
Unify more functions in CUDA and OpenCL implementations...
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commitdiff
2020-09-09
M. Eric Irrgang
Explicitly include STL headers used in test.
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commitdiff
2020-09-09
Artem Zhmurov
Restore GMX_FORCE_UPDATE_DEFAULT_GPU environment varibl...
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commitdiff
2020-09-08
Alan Gray
Bug fix in call to deviceStreamManager constructor
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commitdiff
2020-09-08
Andrey Alekseenko
Fix clang-tidy warning
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commitdiff
2020-09-08
Andrey Alekseenko
Fix "GPU detection deactivated" message when it in...
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commitdiff
2020-09-08
Pascal Merz
Make legacy energy elements use CheckpointData
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commitdiff
2020-09-08
Christian Blau
Allow density-guided simulations to translate structure
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commitdiff
2020-09-08
Pascal Merz
Remove dependency of EnergyData on t_state
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commitdiff
2020-09-08
Paul Bauer
Move densityfitting to its own directory
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commitdiff
2020-09-07
Paul Bauer
Fix output string for GPU support
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commitdiff
2020-09-07
Christian Blau
Fix clang-format failure in coordinatetransformation.h
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commitdiff
2020-09-07
Pascal Merz
Make EnergyOutput::addDataAtEnergyStep independent...
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commitdiff
2020-09-07
Artem Zhmurov
Remove in-body comment from init_forcerec(...) function
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commitdiff
2020-09-07
Artem Zhmurov
Fix clang-format
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commitdiff
2020-09-07
M. Eric Irrgang
Replace filename-based initialization functions.
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commitdiff
2020-09-07
Christian Blau
Implement affine coordinate transformation
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commitdiff
2020-09-07
Artem Zhmurov
Access the device status directly, remove the getter
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commitdiff
2020-09-06
Pascal Merz
Prepare legacy checkpoint for modular simulator checkpo...
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commitdiff
2020-09-06
Pascal Merz
Modular simulator: Simplify velocity update dispatch
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commitdiff
2020-09-04
Christian Blau
String to array conversion functions
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commitdiff
2020-09-04
Pascal Merz
Introduce CheckpointData
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