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Remove hardcoded warp_size == 32 assumption from PME GPU
2018-07-30
Aleksei Iupinov
Remove hardcoded warp_size == 32 assumption from PME GPU
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2018-07-30
Roland Schulz
Disable FPEs at end of runner
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2018-07-18
Berk Hess
Apply local atom sets in pull code
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2018-07-17
Mark Abraham
Update clang static analyzer to version 6
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2018-07-17
Joe Jordan
change gmx_bool to bool in gmxpreprocess
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2018-07-17
Christian Blau
Local atom set handling during simulations.
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2018-07-16
Roland Schulz
Fix Windows+Intel
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2018-07-16
Christian Blau
Add LocalAtomSet for handling atom indices.
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2018-07-16
Mark Abraham
Updated infrastructure for comparing mdrun output in...
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2018-07-16
Roland Schulz
Warn for type mismatch for gmx printf like functions 1/3
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2018-07-16
Mark Abraham
Replacement for pdb2gmx tests
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2018-07-16
Roland Schulz
Enable debug FP exceptions without TPI, not with TPI
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2018-07-12
Roland Schulz
Fix attribute usage
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2018-07-11
Roland Schulz
clang: undefined-reinterpret-cast, comma, extra-semi
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2018-07-11
Roland Schulz
Fix custom build types with cmake 3.11
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2018-07-11
Roland Schulz
Clang warnings
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2018-07-11
Mark Abraham
Split TopologyInformation into its own header
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2018-07-08
Mark Abraham
Clarify the implementation of selection -ofpdb output
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2018-07-06
Mark Abraham
Fix warnings in internal xdr code
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2018-07-06
Mark Abraham
Merge "Merge release-2018 into master"
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2018-07-06
Roland Schulz
Fix AVX_512_KNL
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2018-07-04
Roland Schulz
Fix ManageLmfit
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2018-07-03
Roland Schulz
Change ArrayRef::size_type to signed
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2018-07-03
Berk Hess
Convert gmx_hash_t to C++
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2018-07-03
Roland Schulz
clang-tidy: misc-misplaced-widening-cast
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2018-07-03
Roland Schulz
clang-tidy: misc-misplaced-const
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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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2018-07-01
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
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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2018-06-27
Berk Hess
Fix bug with 2D/3D triclinic DD
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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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2018-06-24
Roland Schulz
Allow GMX_OCL_DEBUG for any vendor
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2018-06-14
Mark Abraham
Updated to prepare for 2018.3 release
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2018-06-14
Mark Abraham
Version 2018.2
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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
Fix premature reporting of action when GPUs are not...
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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
Update top-level README
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2018-06-13
Mark Abraham
Fixed documentation typo
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2018-06-13
Mark Abraham
Bump lmfit support to version 7
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2018-06-12
Berk Hess
Add AWH continuation consistency checking
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2018-06-12
Mark Abraham
More fixes to suit gcc 8 for double build
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2018-06-12
Szilárd Páll
Also issue OMP_NUM_THREADS reading note to the log
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2018-06-12
Viveca Lindahl
Changed histogram check interval for multidimensional...
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2018-06-12
Berk Hess
Add fatal error for inconsistent graph
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2018-06-12
Berk Hess
Avoid COM removal moving frozen atoms
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2018-06-12
Berk Hess
Remove constraint v correction for frozen atoms
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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
Berk Hess
Fix MPI inconsistency in EM after constraint failure
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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
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
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
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
Gather the PME GPU constants/macros in a single header
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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
Reform Ewald-module cmake handling
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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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2018-05-22
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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