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Convert gmx_domdec_constraints_t to C++
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
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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2018-06-07
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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2018-06-05
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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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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2018-05-18
Aleksei Iupinov
prepareGpuKernelArguments() and launchGpuKernel() are...
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2018-05-17
Berk Hess
Split off domdec distribution and cellsizes
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2018-05-17
Berk Hess
Split atom redistribution off from domdec.cpp
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2018-05-17
Berk Hess
Remove commrec from set_ddbox()
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2018-05-15
Roland Schulz
Use same OpenCL kernel for different Vendors
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2018-05-10
Carsten Kutzner
Introduce helper classes for force provider input and...
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2018-05-04
Paul Bauer
Fix md -cpi -noappend
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2018-05-04
Mark Abraham
Merge "Merge branch release-2018"
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2018-05-04
Mark Abraham
More const correctness
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2018-05-03
Mark Abraham
Merge branch release-2018
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2018-05-02
Roland Schulz
Enable uncrustify for OpenCL
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2018-05-02
Roland Schulz
Support 4 sized cluster for GPU NBL search
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2018-04-27
Berk Hess
Remove pull MPI code duplication
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2018-04-26
Paul Bauer
Reorganize files for reference manual
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2018-04-26
Paul Bauer
Split up analysis chapter in reference manual
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2018-04-26
Paul Bauer
Split up special topics section in manual
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2018-04-25
Paul Bauer
Add page breaks in reference manual
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2018-04-25
Paul Bauer
Split up Interaction functions manual page
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2018-04-25
Mark Abraham
Refactor SD update
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2018-04-25
Paul Bauer
Change image conversion to only be build once
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2018-04-23
Aleksei Iupinov
DeviceBuffer headers are added
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2018-04-23
Szilárd Páll
Fix icc warning in post-submit
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2018-04-21
Szilárd Páll
Add post-submit with ARM HPC Toolchain
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2018-04-21
Szilárd Páll
Tweak PME run mode checks
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2018-04-21
Paul Bauer
Convert manual from LaTeX to Markup
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2018-04-21
Paul Bauer
Second change tracking commit
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2018-04-21
Paul Bauer
Intermediate commit to track changes to manual
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2018-04-17
Viveca Lindahl
Disallow -skip values <= 0 for gmx trjconv.
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2018-04-17
Paul Bauer
Fix legacy topology memory error
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2018-04-17
Mark Abraham
Shift per-step control logic to do_md
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2018-04-17
Mark Abraham
Break apart update_constraints
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2018-04-16
Szilárd Páll
Add post-submit test with hwloc off
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2018-04-16
Berk Hess
Move natoms_mol out of gmx_molblock_t
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2018-04-16
Mark Abraham
Updated mdrun comparison infrastructure
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2018-04-13
Mark Abraham
Clean up constraints code
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2018-04-12
Mark Abraham
Remove use of where(), if DEBUG etc.
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2018-04-12
Mark Abraham
Reorganize energy evaluation for EM
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2018-04-10
Aleksei Iupinov
Prevent OpenCL timing memory leak
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2018-04-09
Berk Hess
Convert gmx_molblock_t to C++
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2018-04-05
Mark Abraham
Simplified handling of simulation runners
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2018-04-05
Mark Abraham
Create gromacs/mdrun module and move code there
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2018-04-05
Szilárd Páll
Refactor cj preload in the nonbonded OpenCL kernels
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2018-04-04
Mark Abraham
Quiet checkpoint reading
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