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Fix memory corruption with strings in grompp
[alexxy/gromacs.git]
/
src
/
2020-09-10
Berk Hess
Fix memory corruption with strings in grompp
tree
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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...
tree
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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...
tree
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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...
tree
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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
tree
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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
tree
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commitdiff
2020-09-07
M. Eric Irrgang
Replace filename-based initialization functions.
tree
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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...
tree
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commitdiff
2020-09-06
Pascal Merz
Modular simulator: Simplify velocity update dispatch
tree
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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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commitdiff
2020-09-03
Pascal Merz
Remove unnecessary friend declaration
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commitdiff
2020-09-03
Magnus Lundborg
Print lambda state to log file if using AWH for FEP.
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commitdiff
2020-09-03
Alan Gray
Fix bug it GPU halo exchange initialization for continu...
tree
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commitdiff
2020-09-03
Pascal Merz
Make dd_collect_vec independent of t_state
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commitdiff
2020-09-02
Berk Hess
Move listed and wall forces out of do_force_lowlevel()
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commitdiff
2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
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commitdiff
2020-09-02
Gilles Gouaillardet
Fix improved SIMD angles()
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
tree
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commitdiff
2020-08-28
Berk Hess
Add SIMD version of harmonic bonds
tree
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commitdiff
2020-08-27
Alan Gray
Avoid seg fault when PME-PP GPU comm flag is used in...
tree
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commitdiff
2020-08-27
M. Eric Irrgang
Clarify t_inputrec allocation logic in runner.cpp.
tree
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commitdiff
2020-08-27
M. Eric Irrgang
Use a heap object for inputrec in gmx::Mdrunner::mdrunn...
tree
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commitdiff
2020-08-27
Berk Hess
Add ForceBuffers class
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commitdiff
2020-08-26
Mark Abraham
Permit build with CUDA 11.0
tree
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commitdiff
2020-08-26
Gilles Gouaillardet
fix check_assign_interactions_atom()
tree
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commitdiff
2020-08-25
Magnus Lundborg
Avoid log(0) if probability is too low
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commitdiff
2020-08-24
Artem Zhmurov
Move GPU devices management into hardware subfolder
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commitdiff
2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
tree
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commitdiff
2020-08-20
Alan Gray
Fix bug in Lincs GPU setup
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commitdiff
2020-08-17
Pascal Merz
Use proper doxygen tags in modular simulator
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commitdiff
2020-08-17
Paul Bauer
Fix clang-format
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commitdiff
2020-08-17
Mark Abraham
Support oneAPI in gitlab CI
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commitdiff
2020-08-17
Mark Abraham
Fix isHostMemoryPinned for changes in CUDA 11.0
tree
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commitdiff
2020-08-16
Pascal Merz
Modular simulator: Don't wrap std::function in unique_ptr
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commitdiff
2020-08-14
Berk Hess
Add SIMD bonded tests and improve SIMD angles()
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commitdiff
2020-08-14
Artem Zhmurov
Fix DeviceStreamManager tests
tree
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commitdiff
2020-08-14
Pascal Merz
Introduce flexible ModularSimulatorAlgorithmBuilder...
tree
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commitdiff
2020-08-13
Berk Hess
Add new FEP perturbation check functions
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commitdiff
2020-08-13
Erik Lindahl
CMake SYCL & Intel OpenMP handling
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commitdiff
2020-08-13
Christian Blau
Remove superfluous math utility functions
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commitdiff
2020-08-12
Jeff Hammond
implement AVX-512 second FMA detection
tree
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commitdiff
2020-08-12
Berk Hess
Fix virtual site vsiten indexing bug
tree
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commitdiff
2020-08-10
Christian Blau
Move density fitting checkpointing into state
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commitdiff
2020-08-07
Christian Blau
Fixed the mis-fix
tree
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commitdiff
2020-08-07
Pascal Merz
Introduce GlobalCommunicationHelper
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commitdiff
2020-08-07
Alan Gray
Revert "Modernize STL usage" for fixedCapacityVector
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commitdiff
2020-08-07
Berk Hess
Add accumulation checks to ForeignLambdaTerms
tree
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commitdiff
2020-08-07
Pascal Merz
Improve modular simulator builders
tree
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commitdiff
2020-08-07
Pascal Merz
Separate ISimulator interface and data
tree
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commitdiff
2020-08-06
Mark Abraham
Keep all the infra and the user happy
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commitdiff
2020-08-04
Erik Lindahl
Simplified uniform GPU selection in CMake
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commitdiff
2020-08-04
Alan Gray
Fix compilation issue: pass variable of expected type...
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commitdiff
2020-07-31
Mark Abraham
Move code to prepare for multisim class
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commitdiff
2020-07-31
Berk Hess
Move foreign potential energy accumulation
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commitdiff
2020-07-30
M. Eric Irrgang
Move sources for libgmxapi.
tree
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commitdiff
2020-07-29
M. Eric Irrgang
Use GMXAPI CMake option guard for gmxapi target declara...
tree
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commitdiff
2020-07-29
Kevin Boyd
Fix undefined behavior flagged by UBSAN
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commitdiff
2020-07-29
Artem Zhmurov
Revert c++-17 features that are not supported by CUDA...
tree
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commitdiff
2020-07-27
Artem Zhmurov
Fix clang-tidy warning
tree
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commitdiff
2020-07-27
Mark Abraham
Fix RDTSCP handling
tree
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commitdiff
2020-07-24
Simon Christ
Assertion string and typo fix
tree
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commitdiff
2020-07-20
Magnus Lundborg
Two sets of coefficients for Coulomb FEP PME on GPU
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commitdiff
2020-07-18
Pascal Merz
Follow up to "Separate StatePropagatorData element...
tree
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commitdiff
2020-07-17
Pascal Merz
Introduce modular simulator exceptions
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commitdiff
2020-07-15
Alexey Shvetsov
Allow to compile template with gmx-lagacyapi enabled
tree
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commitdiff
2020-07-15
M. Eric Irrgang
Begin moving installed interface to `api/`
tree
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commitdiff
2020-07-15
Pascal Merz
Separate Element from FreeEnergyPerturbationData
tree
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commitdiff
2020-07-15
Mark Abraham
Divide default communicator from DD communicators
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commitdiff
2020-07-15
Artem Zhmurov
Fix the suspicious string literal error in GPU status...
tree
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commitdiff
2020-07-14
Pascal Merz
Separate energy data and element
tree
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commitdiff
2020-07-12
Christoph Junghans
CMake: add OpenMP detection to exported target
tree
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commitdiff
2020-07-11
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
tree
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commitdiff
2020-07-11
Christoph Junghans
cmake: export cxx standard
tree
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commitdiff
2020-07-10
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
tree
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commitdiff
2020-07-09
Pascal Merz
Divide default communicator from DD communicators
tree
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commitdiff
2020-07-08
Mark Abraham
Fix issues found with clang-tidy
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commitdiff
2020-07-08
Kevin Boyd
Use signed arithmetic in enumeration helper
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commitdiff
2020-07-08
Kevin Boyd
Enforce unsigned type in flags.
tree
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commitdiff
2020-07-08
Pascal Merz
Separate StatePropagatorData element
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commitdiff
2020-07-07
Christian Blau
Move finalising routine into mtop
tree
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commitdiff
2020-07-07
Paul Bauer
Move densityfitting to its own directory
tree
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commitdiff
2020-07-07
Kevin Boyd
Fix unsigned integer overflow bug in spline tables
tree
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commitdiff
2020-07-07
Pascal Merz
Annotate modular simulator headers with exposure level
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commitdiff
2020-07-07
Artem Zhmurov
Make cl_nbparam into a struct
tree
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commitdiff
2020-07-06
Berk Hess
Move foreign potential energy accumulation
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commitdiff
2020-07-06
Roland Schulz
Modernize STL usage
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commitdiff
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