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Add implicit conversion of mdspan-containing types to mdspan.
[alexxy/gromacs.git]
/
src
/
2019-07-10
Kevin Boyd
Add implicit conversion of mdspan-containing types...
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commitdiff
2019-07-09
Pascal Merz
Added trivial const qualifier to relax_shell_flexcon()
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commitdiff
2019-07-09
Pascal Merz
Const qualifier for forces in update_coords
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commitdiff
2019-07-09
Paul Bauer
Fix postsubmit
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commitdiff
2019-07-08
Szilárd Páll
Eliminate a use of double precision in the GPU bonded...
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commitdiff
2019-07-08
Berk Hess
Store nbnxm gridSet data in GridSetData
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commitdiff
2019-07-05
Kevin Boyd
Change error message when attempting to offload to...
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commitdiff
2019-07-05
Berk Hess
Change affinity enum to enum class
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commitdiff
2019-07-05
Artem Zhmurov
Remove PImpl scaffolding from CUDA version of LINCS
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commitdiff
2019-07-05
Mark Abraham
Improve tests of index block construction
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commitdiff
2019-07-04
Mark Abraham
Further clang-tidy-7 fix
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commitdiff
2019-07-04
Szilárd Páll
Fix a -Wformat-truncation warning in tng
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commitdiff
2019-07-04
Artem Zhmurov
Use reallocateDeviceBuffer(...) in CUDA version of...
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commitdiff
2019-07-04
Mark Abraham
Fix clang-tidy-7 issues
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commitdiff
2019-07-03
Magnus Lundborg
Vectorize GPU bonded data.
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commitdiff
2019-07-03
Artem Zhmurov
Early exit for CUDA versions of SETTLE and LINCS
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commitdiff
2019-07-03
Artem Zhmurov
Memory management fixes in CUDA version of LINCS
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commitdiff
2019-07-03
Artem Zhmurov
Combine CUDA Leap-Frog, LINCS and SETTLE. II.
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commitdiff
2019-07-03
Kevin Boyd
Updates to math/vec.h
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commitdiff
2019-07-03
Kevin Boyd
Move more tools out of gmxana
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commitdiff
2019-07-02
Berk Hess
Refactor thread affinity checking
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commitdiff
2019-07-02
Berk Hess
Re-enable affinity diagonostics with MPI
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commitdiff
2019-07-02
Kevin Boyd
Add mdspan basic elementwise math
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commitdiff
2019-07-02
Kevin Boyd
Add function for calculating 3x3 matrix determinant
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commitdiff
2019-07-02
Kevin Boyd
Remove references to ecutsGROUP
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commitdiff
2019-07-01
Szilárd Páll
Refactor tracking of GPU short-range work/skipping
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commitdiff
2019-07-01
Alan Gray
Bug fix and simplification for CUDA X Buffer Ops
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commitdiff
2019-07-01
Berk Hess
Fix MPI deadlock in affinity setting
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commitdiff
2019-07-01
Berk Hess
Template free-energy kernel on differing coul/vdw soft...
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commitdiff
2019-06-30
Szilárd Páll
Create dedicated subcounter for nonbonded FEP
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commitdiff
2019-06-30
Kevin Boyd
Remove group scheme checks from runner
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commitdiff
2019-06-30
Magnus Lundborg
Cleaning up the GPU bonded kernel
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commitdiff
2019-06-28
Szilárd Páll
Separate CPU NB kernel and buffer clearing subcounters
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commitdiff
2019-06-28
Christian Blau
Add copy and move operations to density similarity
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commitdiff
2019-06-28
Magnus Lundborg
Fused GPU bonded kernels
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commitdiff
2019-06-28
Christian Blau
Add class to look up density fitting amplitudes
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commitdiff
2019-06-27
Kevin Boyd
Use random water removal in gmx solvate
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commitdiff
2019-06-26
Berk Hess
Remove tabulation from free-energy kernel
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commitdiff
2019-06-24
Szilárd Páll
Only use AVX512 in own-FFTW if GROMACS also uses it
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commitdiff
2019-06-24
Pascal Merz
Make global topology constant in trajectory writing
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commitdiff
2019-06-20
Paul Bauer
Use ISerializer for TPR file IO
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commitdiff
2019-06-20
Christian Blau
Add coordinate scaling class and extend TranslateAndScale
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commitdiff
2019-06-20
Christian Blau
Allow non-uniform Gaussians
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commitdiff
2019-06-20
Berk Hess
Remove unnecessary #if GMX_MPI in pme code
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commitdiff
2019-06-20
Berk Hess
Template free-energy kernel on soft-core
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commitdiff
2019-06-20
Christian Blau
Add BasicVector scaling, max, min and toIvec
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commitdiff
2019-06-19
Berk Hess
Refactor PME atom handling
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commitdiff
2019-06-19
Paul Bauer
Split tpr header reading reading from tpr body
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commitdiff
2019-06-19
Berk Hess
Removed unused code paths in the NB FE kernel
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commitdiff
2019-06-18
Paul Bauer
Fix gmx dump
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commitdiff
2019-06-18
Mark Abraham
Move code handling mdrun -gpu_id to taskassignment...
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commitdiff
2019-06-18
Berk Hess
Make forcerec const in dispatchNonbondedKernel()
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commitdiff
2019-06-18
Christian Blau
Mrc format header to lattice coordinate transform
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commitdiff
2019-06-18
Christian Blau
Density similarity measure and gradient
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commitdiff
2019-06-18
Paul Bauer
Extend ISerializer functionality
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commitdiff
2019-06-18
Artem Zhmurov
Combine CUDA Leap-Frog, LINCS and SETTLE. I.
tree
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commitdiff
2019-06-18
Artem Zhmurov
Bug fix: Constraints tests are not instantiated with...
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commitdiff
2019-06-17
Berk Hess
Simplify GPU nbnxm x conversion
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commitdiff
2019-06-17
Berk Hess
Remove unused nbnxm include files
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commitdiff
2019-06-11
Mark Abraham
Use RAII approaches for hardware information detection
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commitdiff
2019-06-11
Mark Abraham
Clean up multisim, communication, and REMD code
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commitdiff
2019-06-09
Erik Lindahl
More quotes
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commitdiff
2019-05-29
Szilárd Páll
Template x buffer ops call on whether GPU is used
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commitdiff
2019-05-27
Pascal Merz
Clean up renamed simulator.h file
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commitdiff
2019-05-25
Pascal Merz
Remove dependence of mdoutf_write_to_trajectory_files...
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commitdiff
2019-05-25
Pascal Merz
Rename Integrator class
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commitdiff
2019-05-24
Artem Zhmurov
Clarify which of the main energy terms are printed.
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commitdiff
2019-05-24
Artem Zhmurov
Clarify the EnergyOutput III
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commitdiff
2019-05-24
Artem Zhmurov
Clarify the EnergyOutput II
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commitdiff
2019-05-24
Mark Abraham
Reorder code before thread-MPI spawns threads
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commitdiff
2019-05-23
Mark Abraham
Teach ArrayRefWithPadding to make a const flavour
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commitdiff
2019-05-22
Mark Abraham
Rewrite starting behavior
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commitdiff
2019-05-22
Mark Abraham
Introduce tri-state enums for restarts
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commitdiff
2019-05-22
Alan Gray
Pin X buffer with DD and use proper abstraction in...
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commitdiff
2019-05-22
Jinke Fan
Add support for Hygon Dhyana processor
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commitdiff
2019-05-22
Alan Gray
Code quality improvements for CUDA position buffer ops
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commitdiff
2019-05-22
Mark Abraham
Move functionality to mdrunutility
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commitdiff
2019-05-20
Szilárd Páll
Improve X buffer ops kernel
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commitdiff
2019-05-16
Erik Lindahl
Added more quotes
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commitdiff
2019-05-16
Pascal Merz
Use Python 3
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commitdiff
2019-05-14
Berk Hess
Make all do_force_lowlevel() input const
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commitdiff
2019-05-14
Mark Abraham
Update infrastructure needed for restart rewrite
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commitdiff
2019-05-13
Artem Zhmurov
Clarify the EnergyOutput I
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commitdiff
2019-05-12
Artem Zhmurov
CUDA version of Leap-Frog integrator with basic tests
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commitdiff
2019-05-10
Alan Gray
Position buffer ops in CUDA
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commitdiff
2019-05-10
Paul Bauer
Remove more manual memory management
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commitdiff
2019-05-06
Artem Zhmurov
Fixing minor memory issues in MDLib
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commitdiff
2019-05-06
Mark Abraham
Improve how mdrun -noappend names output files
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commitdiff
2019-05-04
Berk Hess
Remove PME exclusion correction
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commitdiff
2019-05-03
Mark Abraham
More tests for how mdrun -cpi restarts handle files
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commitdiff
2019-05-03
Paul Bauer
Add outputadapters (2/3)
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commitdiff
2019-05-03
Paul Bauer
Replace t_grps with std::vector
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commitdiff
2019-05-03
Berk Hess
Convert manage_threading_t and gmx_enerdata_t to C++
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commitdiff
2019-05-02
Paul Bauer
Add outputadapters (1/3)
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commitdiff
2019-05-02
Artem Zhmurov
Use test with parameters for EnergyOutput
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commitdiff
2019-05-02
Paul Bauer
Add builder for TrajectoryFileWriter
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commitdiff
2019-05-02
Berk Hess
Change nbnxm FEP pointer to unique_ptr
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commitdiff
2019-05-02
Mark Abraham
Enhance path search functions
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commitdiff
2019-04-30
Artem Zhmurov
CUDA version of SETTLE algorithm with basic tests
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commitdiff
2019-04-30
Mark Abraham
Test the output of "gmx mdrun help"
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