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alexxy/gromacs.git
2019-02-21
Berk Hess
Minor nbnxm cleanup
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2019-02-21
Paul Bauer
Refactor t_molinfo to MoleculeInformation class
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2019-02-21
Berk Hess
Clean up nbnxm enums
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2019-02-21
Artem Zhmurov
Test for LINCS and SHAKE constraints.
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2019-02-21
Berk Hess
Simplify make_pairlist() call signature
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2019-02-20
Berk Hess
Add havePPDomainDecomposition()
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2019-02-20
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-02-20
Berk Hess
Refactor DLB region handling
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2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-20
Paul Bauer
Fix release notes formatting
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2019-02-19
Paul Bauer
Prepare for 2019.2
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2019-02-19
Artem Zhmurov
PBC setup for GPU is moved into pbcutils.
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2019-02-19
Roland Schulz
Add GMX_OCL_SHOW_DIAGNOSTICS env option
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2019-02-19
Roland Schulz
Improve libstd++ handling
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2019-02-18
David van der...
Precision fix for rescbt code.
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2019-02-17
Szilárd Páll
Improve GPU target compatibility error message
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2019-02-17
Berk Hess
Use enum class for nbnxm locality
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2019-02-17
Berk Hess
Extract nbnxm grid.h and pairlistwork.h
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2019-02-17
Berk Hess
Fix compiler warnings
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2019-02-17
Berk Hess
Move nbnxm details from sim_util.cpp to module
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2019-02-16
Berk Hess
Move nbnxn files to nbnxm directory
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2019-02-16
David van der...
Tests of restrained listed potentials.
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2019-02-15
Paul Bauer
Fix memory leaks in editconf
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2019-02-15
Szilárd Páll
Extend GpuEventSynchronizer to allow on-device sync
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2019-02-15
Semen Yesylevskyy
Fixed misleading wording for membed option.
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2019-02-15
Semen Yesylevskyy
Add new suggested external trajectory analysis tool
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2019-02-15
Paul Bauer
Fix memory issues in preprocess
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2019-02-15
Paul Bauer
Refactor vsite topology
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2019-02-15
Paul Bauer
Version 2019.1
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2019-02-15
Mark Abraham
Improved diagnostics when PME cannot run on GPUs
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2019-02-15
Paul Bauer
Fix tune_pme
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2019-02-15
Berk Hess
Fix mass Delta H double counting
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2019-02-15
Szilárd Páll
Extend performance considerations on bonded offload
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2019-02-14
Mark Abraham
Fix use of selections referring to index groups
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2019-02-14
Mark Abraham
Revert changes to implementation of insert-molecules...
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2019-02-13
Mark Abraham
Improved electric-field docs
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2019-02-13
Szilárd Páll
Disable instruction fusion on Power8
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2019-02-13
Szilárd Páll
Minor refactoring in mdrunnner
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2019-02-13
Paul Bauer
Refactor rtp renaming
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2019-02-13
Mark Abraham
Make EnergyOutput wrapper class
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2019-02-13
Artem Zhmurov
Ignore Visual Studio Code metadata.
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2019-02-13
Mark Abraham
Reduce coupling to paddedvector.h
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2019-02-13
Paul Bauer
Move simulated tempering default setting
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2019-02-12
Szilárd Páll
Minor refactor of gpuid / task mapping parsing
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2019-02-12
Mark Abraham
Quiet clang warning
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2019-02-12
Paul Bauer
Refactor special bonds
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2019-02-12
Paul Bauer
Refactor t_rbonded and t_rbondeds
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2019-02-12
Paul Bauer
Refactor t_restp
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2019-02-12
Christian Blau
3x3 matrices
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2019-02-12
Mark Abraham
Remove gmx::Regex
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2019-02-11
David van der...
Remove buggy debug output.
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2019-02-11
David van der...
Tests for polarization functions.
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2019-02-11
Christian Blau
view on MultiDimArray
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2019-02-11
Paul Bauer
Refactor t_hack to MoleculePatches
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2019-02-11
Roland Schulz
Remove EmptyArrayRef
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2019-02-11
Paul Bauer
Fix bug in residue type reading
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2019-02-09
Kevin Boyd
Use more vector in selection index groups structs
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2019-02-09
Berk Hess
Disallow rerun with perturbed masses or constraints
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2019-02-09
Paul Bauer
Change nightly matrix label to not use hwloc
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2019-02-08
David van der...
Further increase of tolerance for angles.
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2019-02-08
David van der...
Increased tolerance for angle functions.
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2019-02-08
Mark Abraham
Fix Intel compiler warning
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2019-02-08
David van der...
Increase tolerance in Angle test.
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2019-02-08
Thomas Ullmann
separated .rst documentation of dihedral PCA and hydrog...
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2019-02-08
Mark Abraham
Remove copy_energy from energy-writing steps
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2019-02-08
Mark Abraham
Reform energy output tests
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2019-02-08
Roland Schulz
Fix sign warning
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2019-02-08
David van der...
Tests for listed force potentials.
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2019-02-07
Szilárd Páll
Require a 64-bit platform for OpenCL
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2019-02-07
Christian Blau
mdspan - add bracket operator slicing
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2019-02-07
Roland Schulz
Revert size to be unsigned for ArrayRef
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2019-02-07
Roland Schulz
Add ssize and remove static_casts
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2019-02-06
Thomas Ullmann
added a unit test for make_ndx to check generation...
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2019-02-06
Paul Bauer
Refactor t_hackblock
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2019-02-06
Berk Hess
Fix segfault with EM, DD and group scheme
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2019-02-05
Thomas Ullmann
Fix bug in generating default protein index groups
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2019-02-04
Mark Abraham
Remove SIMD support from group scheme
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2019-02-04
Paul Bauer
Fix segmentation fault in minimize
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2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
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2019-02-04
Roland Schulz
Fix cmake policy warning
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2019-02-04
Roland Schulz
Replace compat::make_unique with std::make_unique
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2019-02-04
Christian Blau
mdspan - free begin and end functions
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2019-02-04
Christian Blau
multidimensional array - bugfix swap
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2019-02-02
Roland Schulz
Fix Intel compiler on Windows build
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2019-02-02
Roland Schulz
Renamed listed-forces to listed_forces
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2019-02-02
Roland Schulz
Remove reliance on inconsistent cmake feature testing
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2019-02-02
Roland Schulz
Add recommendation of how to compile with MPI
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2019-02-01
Berk Hess
Fix incorrect LJ repulsion force switching on GPUs
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2019-01-31
Roland Schulz
Fix clfft build
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2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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2019-01-30
Szilárd Páll
Fix double-increment of GPU NB launch subcounter
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2019-01-30
Mark Abraham
Fix release notes issue links
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2019-01-30
Mark Abraham
Fix release notes issue links
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2019-01-30
Roland Schulz
Change all C to C++ outside of TNG
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2019-01-29
Roland Schulz
Add cmake C++14 feature check
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2019-01-29
Teemu Murtola
Avoid warnings with Apple Clang
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2019-01-28
Roland Schulz
Resolve C++14 TODOs
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2019-01-28
Mark Abraham
Stop trying to check nvcc on Windows
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2019-01-28
Mark Abraham
Bump CUDA requirement to 9.0
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2019-01-26
David van der...
Fixed some typos in comments.
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