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Constructor for gmx_ekindata_t
2021-04-12
ejjordan
Constructor for gmx_ekindata_t
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2021-04-12
Kevin Boyd
Prepare SelectionCollection for parallel analysis
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2021-04-12
Joe Jordan
Add a fourth coordinate to virial tests
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2021-04-12
Pascal Merz
Allow thermostat to scale velocities before and after...
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2021-04-12
Artem Zhmurov
Add a note on early return in device buffer operations
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2021-04-12
Artem Zhmurov
Clean some headers in NBNXM GPU
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2021-04-01
Sebastian Kehl
Add unit test for 1-4 interactions.
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2021-04-01
Paul Bauer
Remove dead code in sasa module
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2021-03-31
Alan Gray
Remove PME coordinate send code duplication
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2021-03-31
Berk Hess
Use using for ArrayRef and RVec in pull code
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2021-03-31
Artem Zhmurov
Unify gpu_free(...) function in OpenCL, CUDA and SYCL...
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2021-03-30
Berk Hess
Move dynamic pull groups and pull nthreads
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2021-03-30
Andrey Alekseenko
Allow the use of only one backend at a time with SYCL...
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2021-03-30
kanduri
Turn t_forcerec.shift_vec into an std::vector of gmx...
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2021-03-30
Berk Hess
Add coordIndex to t_pull_coord
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2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
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2021-03-29
Andrey Alekseenko
Fix webpage build
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2021-03-26
Szilárd Páll
Allow setting nbnxm cluster size for SYCL
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2021-03-25
Joe Jordan
Use ArrayRef in special forces
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2021-03-25
ejjordan
Fix some doxygen errors
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2021-03-23
Berk Hess
Add comparison operator to BasicVector
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2021-03-23
ejjordan
Forward declare ArrayRef more and inlcude basedefinitions...
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2021-03-22
Andrey Alekseenko
Fix compiler and linter warnings
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2021-03-19
Artem Zhmurov
Unify init_gpu function in NBNXM
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2021-03-19
Andrey Alekseenko
Use DeviceBuffer<RVec> in GPU force reduction and PME...
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2021-03-19
Andrey Alekseenko
Enable compiling LeapFrog with hipSYCL
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2021-03-19
Paul Bauer
Make wallcycle comments proper doxygen
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2021-03-19
Berk Hess
Remove const cast in update code
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2021-03-19
Andrey Alekseenko
Fix a warning from CUDA 10.1
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2021-03-16
Kevin Boyd
Migrate gmx msd to the trajectoryanalysis framework
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2021-03-16
Artem Zhmurov
Unify gpu_init_atomdata(...) function
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2021-03-16
Joe Jordan
Remove conditional assignemnt of cell sizes from domdec...
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2021-03-15
Artem Zhmurov
Add a cool quote from Elvis Presley's song
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2021-03-11
Artem Zhmurov
Fix clang-tidy failures in AWH tests
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2021-03-10
Joe Jordan
Remove param fillLocal, which was always false, from...
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2021-03-10
Paul Bauer
Change vector references to Arrayref in AWH
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2021-03-10
Andrey Alekseenko
Revert "Wrap more device pointers in DeviceBuffer"...
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2021-03-10
Pascal Merz
Don't test for pressure in replica exchange regression
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2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
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2021-03-09
Paul Bauer
Fix missing stdint.h
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2021-03-04
Paul Bauer
Modernize AWH enumerations
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2021-03-03
Mark Abraham
Remove PDO reading from gmx wham
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2021-03-02
Paul Bauer
Modernize atom enums
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2021-03-02
Paul Bauer
Use optional instead of magic numbers in preprocessing
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2021-03-02
Mark Abraham
Use std::aligned_alloc
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2021-02-26
Mark Abraham
Deprecate gmx::Any
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2021-02-26
Pascal Merz
Introduce GTest regression tests for replica exchange
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2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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2021-02-22
Artem Zhmurov
Add FloatN aliases to CUDA and use them in NBNXM
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2021-02-19
ejjordan
Pass restraint data structures to bonded functions
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2021-02-19
Joe Jordan
Rename and add doxygen to reaction field params in...
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2021-02-18
Pascal Merz
Implement velocity terms for virtual sites
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2021-02-17
Andrey Alekseenko
Add -DGMX_SYCL_HIPSYCL cmake option
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2021-02-17
ejjordan
Use const ref to mtop in init_forcerec
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2021-02-16
Andrey Alekseenko
Add support for Clang-CUDA 11.x and a post-merge CI...
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2021-02-16
Andrey Alekseenko
Add container with LLVM 11, CUDA 11.2.1, hipSYCL
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2021-02-15
Paul Bauer
Fix clang-tidy-11 for topology module
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2021-02-12
Andrey Alekseenko
Add gmx::isPowerOfTwo function
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2021-02-12
Paul Bauer
Remove unused function
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2021-02-12
Mark Abraham
Improve CUDA codegen flags
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2021-02-11
Artem Zhmurov
Fix MPI build
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2021-02-11
Pascal Merz
Allow specific diagonostic ignore for GCC only
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2021-02-09
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 2
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2021-02-09
Mark Abraham
Remove tree-reduce algorithm
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2021-02-08
Paul Bauer
Removed "math.h" included from clang-tidy
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2021-02-05
Mark Abraham
Ensure GoogleTest builds properly
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2021-02-05
Paul Bauer
Clean up domdec again after clang-tidy-11 fixes
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2021-02-05
Cathrine Bergh
Updated logos
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2021-02-05
Joe Jordan
Use raw strings instead of format in docker build script
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2021-02-04
Mark Abraham
Fix refactoring issue
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2021-02-03
Mark Abraham
Fix test of not_null
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2021-02-03
Paul Bauer
Fix issues found by static analyzer
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2021-02-03
Mark Abraham
Remove support for Intel classic compiler
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2021-02-02
Mark Abraham
Remove support for Fujitsu Sparc64 HPC-ACE
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2021-02-01
Mark Abraham
Add necessary include
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2021-01-31
Mark Abraham
Require MPI 2.0
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2021-01-29
Szilárd Páll
Improve CUDA codegen flags
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2021-01-29
Roland Schulz
Use cxx mpi
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2021-01-28
Paul Bauer
GROMACS 2021 release
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2021-01-28
Paul Bauer
Fix formatting in random/seed.cpp
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2021-01-28
kanduri
Fix failing listed-forces test
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2021-01-28
Andrey Alekseenko
Reintroduce CI job descriptions
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2021-01-27
Mark Abraham
Test python 3.9.1
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2021-01-26
Paul Bauer
Add new sample script for listed forces
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2021-01-26
Szilárd Páll
Change default Ewald kernel to tabulated on NVIDIA...
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2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
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2021-01-26
Pascal Merz
Enable grompp to read virtual_site1
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2021-01-25
Mark Abraham
Log progress from gmx msd better
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2021-01-25
Berk Hess
MTS release note
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2021-01-20
Paul Bauer
Use correct python interpreter cmake check
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2021-01-19
Szilárd Páll
Disable CUDA textures on NVIDIA Volta
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2021-01-19
Mark Abraham
Deprecate mdrun -deffnm
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2021-01-19
Pascal Merz
Fix modular simulator log writing in fresh simulation...
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2021-01-19
Szilárd Páll
Add G. Gouaillardet to the list of contributors
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2021-01-12
Pascal Merz
Make inputrec const at simulator level (leaves some...
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2021-01-12
Berk Hess
Avoid NMR restraints calls for MTS levels > 0
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2021-01-07
Paul Bauer
Add new GROMACS logo
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-01-07
Christian Blau
Prepare for GROMACS 2020.6
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2021-01-06
Christian Blau
GROMACS version 2020.5
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