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Remove charge groups from domdec and localtop
2019-04-18
Berk Hess
Remove charge groups from domdec and localtop
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2019-04-18
Mark Abraham
Create gmx::compat::optional
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2019-04-17
Paul Bauer
Enable printing of known issues in commandline
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2019-04-17
Mark Abraham
Fix post-submit
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2019-04-17
Berk Hess
Reduce nbnxm CPU kernel arguments
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2019-04-17
Berk Hess
Simplify nbnxm shift force handling
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2019-04-16
Szilárd Páll
Move functions operating on enerdata out of force.cpp
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2019-04-16
Berk Hess
Simplify nbnxm buffer clearing
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2019-04-16
Berk Hess
Remove RF_excl_correction()
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2019-04-16
Szilárd Páll
Remove "coarse load balancing vars" from forcerec
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2019-04-16
Paul Bauer
Refactor t_pindex
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2019-04-16
Mark Abraham
Removed mdrun -gcom
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2019-04-16
Artem Zhmurov
Fix for the memory access error in constraints test.
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2019-04-10
Mark Abraham
Start making IMD and swap model IMDModule
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2019-04-10
Mark Abraham
Reuse rvecs_differ in InteractiveMD module
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2019-04-10
Mark Abraham
Make ImdSession into a Pimpl-ed class with factory...
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2019-04-10
Mark Abraham
Reform IMD module
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2019-04-09
M. Eric Irrgang
gmxapi 2019 Q1/Q2 project roadmap.
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2019-04-07
Paul Bauer
Remove t_topology from two preprocess tools
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2019-04-05
Christian Blau
densityfitting - MDModule declaration
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2019-04-05
Szilárd Páll
Revert "Temporarily disable ARM HPC compiler in post...
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2019-04-04
Paul Bauer
Update developer guide for changes to Gerrit
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2019-04-03
Mark Abraham
Initial deactivation of group scheme.
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2019-04-02
Paul Bauer
Refactor gpp_bond_atomtype
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2019-04-02
Paul Bauer
Add std::string case insensitive compare
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2019-04-02
Paul Bauer
Refactor gmx_group_t to SimulationAtomGroups
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2019-04-02
Paul Bauer
Fix simulated annealing and add test
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2019-04-02
Szilárd Páll
Temporarily disable ARM HPC compiler in post-submit
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2019-04-01
Mark Abraham
Move MDModules initialization earlier
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2019-04-01
Mark Abraham
Move enerdata ownership to mdrunner
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2019-03-29
M. Eric Irrgang
Plumbing for gmxapi 2019 Q1/Q2 project roadmap.
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2019-03-28
Berk Hess
Simplify nbnxm final force reduction
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2019-03-28
Berk Hess
Move early return for nbnxm force reduction
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2019-03-28
Berk Hess
Move PairlistSet declaration
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2019-03-28
Berk Hess
Move nbnxm domainSetup to GridSet
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2019-03-28
Berk Hess
Extract nbnxm PairlistSets
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2019-03-28
Artem Zhmurov
GPU naming conventions
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2019-03-27
Prashanth Kanduri
Moving put_atoms_in_box_omp() to pbc.h
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2019-03-27
Prashanth Kanduri
Getting rid of use_GPU(nbv) function
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2019-03-27
Prashanth Kanduri
Move stat function declarations to a new stat.h
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2019-03-21
Szilárd Páll
Reorder PBC setup in do_force_lowlevel
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2019-03-20
Berk Hess
Move around PairSearch code
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2019-03-20
Mark Abraham
Clean up mdrun help description
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2019-03-20
Mark Abraham
Improve mimic module
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2019-03-19
Prashanth Kanduri
Move initialize_lambdas(...) to state
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2019-03-18
Paul Bauer
Simple tests for C-style string comparison
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2019-03-18
Prashanth Kanduri
Moving do_constraints_first(...) to constr.h
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2019-03-14
Berk Hess
Fix compilation issue
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2019-03-13
Szilárd Páll
Reorganize search-time code in do_force_cutsVERLET
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2019-03-13
Szilárd Páll
Add haveGpuBondedWork flag to PpForceWorkload
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2019-03-13
Szilárd Páll
Start modularizing force workload setup
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2019-03-13
Paul Bauer
Remove custom datastructure in vsite preprocessing
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2019-03-13
Paul Bauer
Fix errors caused by automatic rebase
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2019-03-12
Mark Abraham
Fix memory leak
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2019-03-08
Berk Hess
Clean up calc_verlet_buffer_size()
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2019-03-08
Paul Bauer
Minor refactoring in vsite_parm
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2019-03-07
Mark Abraham
Remove ineffective code for writing more TER fields...
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2019-03-06
Mark Abraham
Clean up use of loop indices
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2019-03-06
Berk Hess
Clean up nbnxm bounding box functions
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2019-03-06
Berk Hess
Clean up nbnxm bounding boxes
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2019-03-06
Berk Hess
Convert nbnxm bounding box to a struct
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2019-03-06
Mark Abraham
Revert "Eliminate mdlib/mdrun.h"
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2019-03-06
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-06
Mark Abraham
Minor modernization in gmx_dump
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2019-03-05
Berk Hess
Turn nbnxn_grid_t into a class
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2019-03-02
Szilárd Páll
Encapsulate force output setup in do_force_*
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-03-02
Mark Abraham
Remove defunct mdrun options
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2019-02-27
Jukka Maatta
Make OpenCL dummyKernel to require a input parameter
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2019-02-26
Mark Abraham
Add new line to trjconv notice to users
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2019-02-25
Prashanth Kanduri
Moving do_pbc_mtop(...) functions to pbcutils from...
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2019-02-25
Paul Bauer
Refactor ExclusionBlocks
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2019-02-25
Mark Abraham
De-duplicate gmx_tmpnam and gmx_fopen_temporary
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2019-02-23
Berk Hess
Move all nbnxm pruning details into module
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2019-02-23
Berk Hess
Hide internals of nbnxm parlist
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2019-02-22
Paul Bauer
Add tests for ExclusionBlocks
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2019-02-21
Paul Bauer
Reorganize release notes
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2019-02-21
Berk Hess
Minor nbnxm cleanup
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2019-02-21
Berk Hess
Clean up nbnxm enums
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2019-02-21
Artem Zhmurov
Test for LINCS and SHAKE constraints.
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2019-02-21
Berk Hess
Simplify make_pairlist() call signature
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2019-02-20
Paul Bauer
Fix release notes formatting
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2019-02-17
Szilárd Páll
Improve GPU target compatibility error message
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2019-02-17
Berk Hess
Use enum class for nbnxm locality
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2019-02-17
Berk Hess
Extract nbnxm grid.h and pairlistwork.h
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2019-02-17
Berk Hess
Fix compiler warnings
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2019-02-17
Berk Hess
Move nbnxm details from sim_util.cpp to module
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2019-02-16
Berk Hess
Move nbnxn files to nbnxm directory
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2019-02-15
Szilárd Páll
Extend GpuEventSynchronizer to allow on-device sync
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2019-02-15
Semen Yesylevskyy
Fixed misleading wording for membed option.
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2019-02-15
Semen Yesylevskyy
Add new suggested external trajectory analysis tool
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2019-02-15
Paul Bauer
Fix memory issues in preprocess
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2019-02-15
Paul Bauer
Refactor vsite topology
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2019-02-15
Paul Bauer
Fix tune_pme
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2019-02-13
Mark Abraham
Improved electric-field docs
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2019-02-13
Szilárd Páll
Disable instruction fusion on Power8
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2019-02-13
Mark Abraham
Reduce coupling to paddedvector.h
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2019-02-13
Paul Bauer
Move simulated tempering default setting
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2019-02-12
Mark Abraham
Quiet clang warning
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2019-02-12
Paul Bauer
Refactor t_restp
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