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alexxy/gromacs.git
2018-07-03
Roland Schulz
clang-tidy: more misc+readability
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2018-07-03
Berk Hess
Localize variables in dd_redistribute_cg()
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2018-07-02
Berk Hess
Convert DD DLB cell size handling to C++
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2018-07-02
Mark Abraham
Remove some pieces from forcerec.h
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2018-07-02
Berk Hess
Fix recent bug with 2D/3D DLB
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2018-07-01
Roland Schulz
Enable clang-tidy NullDereference
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2018-07-01
Roland Schulz
clang-tidy: readability-non-const-parameter (2/2)
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2018-07-01
Berk Hess
Removed smalloc.h from many DD files
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2018-06-30
Roland Schulz
clang-tidy: misc-string-compare+perf-value-param
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2018-06-29
Roland Schulz
clang-tidy: readability-non-const-parameter (1/2)
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2018-06-29
Berk Hess
Convert gmx_domdec_constraints_t to C++
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2018-06-29
Berk Hess
Convert gmx_domdec_specat_comm_t to C++
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2018-06-29
Berk Hess
Initialize DD DLB variable
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2018-06-29
Berk Hess
New quote from a referee
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2018-06-29
Roland Schulz
clang-tidy: misc-suspicious-missing-comma
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2018-06-29
Roland Schulz
clang-tidy: add modernize nullptr & emplace
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2018-06-29
Mark Abraham
New quote from ISC2018
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2018-06-29
Roland Schulz
clang-tidy: readibility redundant
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2018-06-29
Roland Schulz
clang-tidy: misleading-indentation+noexcept-move
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2018-06-29
Roland Schulz
clang-tidy: Enable bugprone-integer-division
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2018-06-29
Roland Schulz
Add clang-tidy to pre-submit
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2018-06-28
Berk Hess
Rename atomGroups in gmx_domdec_t to atomGrouping
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2018-06-28
Berk Hess
Clean up dd_move_cellx()
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2018-06-28
Berk Hess
Convert gmx_domdec_sort_t to C++
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2018-06-28
Berk Hess
Change BlockRanges to class RangePartitioning
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2018-06-28
Roland Schulz
clang-tidy: 4 readability checks
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2018-06-28
Roland Schulz
clang-tidy: performance-type-promotion-in-math-fn
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2018-06-28
Roland Schulz
Clang-tidy: enable further tests
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2018-06-27
Berk Hess
Fix bug with 2D/3D triclinic DD
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2018-06-27
Berk Hess
Base vacuum DD on atom coordinates
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2018-06-27
Berk Hess
Add consistency check to DDAtomRanges
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2018-06-27
Berk Hess
Partial conversion of gmx_domdec_comm_t to C++
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2018-06-27
Berk Hess
Template and overload dd_sendrecv functions
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2018-06-27
Berk Hess
Correct DD zone size loop bound
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2018-06-25
Aleksei Iupinov
Move vectype_ops.clh into gpu_utils
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2018-06-25
Aleksei Iupinov
Move the PME GPU kernel launch functions into pme-gpu...
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2018-06-25
Mark Abraham
Test both internal and external clFFT build in Jenkins
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2018-06-25
Mark Abraham
Fix unused variable warnings
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2018-06-24
Roland Schulz
Allow GMX_OCL_DEBUG for any vendor
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2018-06-23
Roland Schulz
clang-tidy: Enable most bugprone checks
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2018-06-23
Roland Schulz
Allow to enable clang-tidy with GMX_CLANG_TIDY
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2018-06-22
Mark Abraham
Update energy and trajectory frame types
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2018-06-14
Kevin Boyd
Changed documentation on common errors during minimization
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2018-06-14
Berk Hess
Minimization now detects infinite forces
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2018-06-14
Aleksei Iupinov
Ensure PME with OpenCL does not attempt to pin
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2018-06-14
Berk Hess
Introduced DDAtomRanges class
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2018-06-13
Mark Abraham
Call Constraints::setConstraints with other setup code
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2018-06-13
Berk Hess
Remove LINCS prints to log file
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2018-06-13
Mark Abraham
Use initializer lists for Lincs and Task
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2018-06-13
Mark Abraham
Use more containers and views for constraints code
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2018-06-13
Berk Hess
Partial conversion of gmx_domdec_t to C++
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2018-06-13
Mark Abraham
Bump lmfit support to version 7
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2018-06-12
Mark Abraham
Prepare for GROMACS 2019 release notes
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2018-06-12
David van der...
Let gmx nmeig print thermochemistry.
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2018-06-07
Paul Bauer
Change use of t_inpfile to std::vector
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2018-06-07
Paul Bauer
Remove macros in input file reading
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2018-06-07
Aleksei Iupinov
Compile most of PME GPU host code with OpenCL
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2018-06-06
Berk Hess
Clean up make_at2con
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2018-06-06
Mark Abraham
Move IMD initialization and fuse DD setup
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2018-06-06
Kevin Boyd
Added to PME on GPU information in mdrun performance
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2018-06-05
Mark Abraham
Make proper BoxDeformation class
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2018-06-05
Berk Hess
Make nbnxn_grid_t counts and sizes arrays
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2018-06-05
Mark Abraham
Separate flexible constraint counting
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2018-06-05
Mark Abraham
Make Constraints a proper class
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2018-06-04
Mark Abraham
Update Awh initialization and lifetime management
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2018-06-04
Mark Abraham
Remove redundant shell-code fatal errors
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2018-06-04
Szilárd Páll
Fix timing of clFFT kernels
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2018-06-04
Magnus Lundborg
Write lambdas and box to TNG at correct intervals
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2018-06-01
Kevin Boyd
Cosmetic fixes to mdp documentation
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2018-05-31
Aleksei Iupinov
Merge pme.cu into pme-gpu-internal.cpp
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2018-05-31
Aleksei Iupinov
PME OpenCL 3D FFT transform is implemented, using clFFT
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2018-05-31
Aleksei Iupinov
Move pme-timings.cu to pme-gpu-timings.cpp
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2018-05-31
Aleksei Iupinov
Prefer linking to system clFFT rather than bundled one
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2018-05-31
Aleksei Iupinov
Move the PmeGpuSpecific structure into pme-gpu-types...
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2018-05-31
Aleksei Iupinov
Added the bundled clFFT into OpenCL builds
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2018-05-31
Aleksei Iupinov
Add GpuEventSynchronizer class
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2018-05-31
Aleksei Iupinov
Gather the PME GPU constants/macros in a single header
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2018-05-30
Aleksei Iupinov
Make PME GPU structures use DeviceBuffer
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2018-05-30
Roland Schulz
Fix MSAN build-type and error
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2018-05-29
Szilárd Páll
Switch to CUDA 9.2 + gcc 7
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2018-05-28
Aleksei Iupinov
Support persistent device context-derived data in PME...
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2018-05-25
Mark Abraham
Clean up force.h and its use
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2018-05-24
Mark Abraham
Remove bDomDec from t_forcerec
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2018-05-24
Berk Hess
Fix grompp bug with blocks of same molecules
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2018-05-24
Mark Abraham
Move responsibility for bonded threading decomposition
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2018-05-24
Mark Abraham
Relocate GPU initialization for PME
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2018-05-24
Berk Hess
Simplify idef_fe in calc_listed_lambda
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2018-05-24
Mark Abraham
Reform Ewald-module cmake handling
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2018-05-24
Berk Hess
Change nbs in nbv to std::unique
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2018-05-24
Berk Hess
Convert gmx_domdec_master_t to C++
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2018-05-23
Mark Abraham
Clean up PME testing
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2018-05-23
Roland Schulz
Rename GMX_OCL_CLUSTER_SIZE to GMX_OCL_NB_CLUSTER_SIZE
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2018-05-23
Berk Hess
Split off collect.cpp from domdec.cpp
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2018-05-23
Berk Hess
Convert nbnxn_search to C++
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2018-05-23
Kevin Boyd
Removed "XXX non-matching atom names" Martini statement.
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2018-05-22
Berk Hess
Change nbnxn grid reallocation
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2018-05-22
Berk Hess
Use std::vector in nbnxn_search_t
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2018-05-22
Berk Hess
Use std::vector in nbnxn_grid_t
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2018-05-22
Kevin Boyd
Cosmetic documentation changes
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2018-05-22
Kevin Boyd
Minor fixes to mdrun performance documentation
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