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Move nbnxm atomdata types to atomdata.h
2019-03-05
Berk Hess
Move nbnxm atomdata types to atomdata.h
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2019-02-28
Berk Hess
Use unique_ptr in nonbonded_verlet_t
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2019-02-27
Berk Hess
Clean up dispersioncorrection.cpp
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2019-02-27
Berk Hess
Fix 4 compilers warnings
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2019-02-26
Berk Hess
Correct grompp index file error message
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2019-02-26
Berk Hess
Clean up mtop pbc functions
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2019-02-22
Berk Hess
Formalize dynamic pruning with GPU emulation
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2019-02-01
Berk Hess
Fix incorrect LJ repulsion force switching on GPUs
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2019-01-23
Berk Hess
Fix error with 2D/3D DLB
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2019-01-07
Kevin Boyd
Clean up ekind struct
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2019-01-03
Berk Hess
Fix segmentation fault in DD code
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2018-12-21
Berk Hess
Improve nbnxn cjFromCi() function
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2018-12-21
Kevin Boyd
Free global_stat at end of do_md
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2018-12-21
Kevin Boyd
Call wallcycle counter cleanup function
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2018-12-21
Kevin Boyd
Fix leak in legacymdrunoptions
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2018-12-21
Kevin Boyd
Fix small leak in forcerec
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2018-12-20
Szilárd Páll
Fix CUDA compiled target-device compatibility check
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2018-12-20
Szilárd Páll
Correct CUDA compatibility check
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2018-12-12
Berk Hess
Temporary fix for OpenCL PME gather
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2018-12-10
Mark Abraham
Make only mdrun report process ID
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2018-12-06
Szilárd Páll
Add Bonded GPU launch overhead cycle subcounter
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2018-12-06
Szilárd Páll
Swap the order of GPU bonded and nonbonded launch
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2018-12-06
Szilárd Páll
Fix conditional in nonlocal nbnxn GPU work skipping
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2018-12-06
Szilárd Páll
Split nbnxn input copy and kernel launch
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2018-12-05
Szilárd Páll
Correct thread count in the PME GPU reduction
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2018-12-05
Berk Hess
Make large PME grids work on GPU
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2018-12-03
Paul Bauer
Fix energy history reading
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2018-11-26
Berk Hess
Fix FP exception in pull code
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2018-11-16
Berk Hess
grompp now checks tau-p>=2*tau-t with NH+PR
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2018-11-01
Berk Hess
Fix broken update groups
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2018-10-31
Berk Hess
Fix FP exception in energy reduction
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2018-10-31
Berk Hess
Correct grompp nstexpanded/nstcalcenergy check
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2018-10-24
Paul Bauer
Update QM gaussian interface
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2018-10-23
Berk Hess
Add missing constraint term to deltaH
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2018-10-13
Mark Abraham
Quiet compiler warnings
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2018-10-13
Viacheslav Bolnykh
Updated name of intemolecular exclusions function
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2018-10-13
Mark Abraham
Deprecate various functionality in GROMACS 2019
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2018-10-09
Berk Hess
Fix compiler warning
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2018-10-03
Berk Hess
Remove unnecessary clearing in gmxcpp
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2018-10-03
Berk Hess
Convert gmx_cpp to C++
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2018-09-30
Berk Hess
Correct update group angle param type
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2018-09-29
Mark Abraham
Remove NVML support
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2018-09-29
Szilárd Páll
Fix constraints cycle counting
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2018-09-29
Berk Hess
Refactoring in calc_verletbuf.cpp
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2018-09-20
Paul Bauer
Always use mtop constructor
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2018-09-20
Berk Hess
Fix type bug in trilinic DD code
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2018-09-19
Berk Hess
Convert gmx_cmap_t to C++
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2018-09-19
Berk Hess
Convert gmx_ffparams_t to C++
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2018-09-18
Berk Hess
Refactor ddbox handling
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2018-09-17
Berk Hess
Change pointers to InteractionList to references
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2018-09-14
Berk Hess
Refactor getAtomGroupDistribution()
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2018-09-14
Berk Hess
Change gmx_moltype_t.ilist to InteractionLists
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2018-09-10
Berk Hess
Fix PME forces with FE without perturbed q/LJ
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2018-08-24
Berk Hess
Replace gmx_hash_t by HashedMap
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2018-08-24
Berk Hess
Merge "Merge branch release-2018"
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2018-08-24
Berk Hess
Add size optimization to HashedMap
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2018-08-24
Berk Hess
Add tests for HashedMap
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2018-08-22
Berk Hess
Fix missing interactions with GPU and DD
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2018-08-21
Berk Hess
Fixed mdrun segv with QM/MM ONIOM scheme
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2018-08-20
Berk Hess
Remove compacting from DD redistribute
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2018-08-20
Berk Hess
Fix clang namespace comment warning
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2018-08-20
Roland Schulz
Remove macros in utility/tests/arrayref
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2018-08-18
Berk Hess
Add check for pull group PBC to grompp
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2018-08-15
Szilárd Páll
Improve GPU detection sanity check error message
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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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2018-06-28
Berk Hess
Rename atomGroups in gmx_domdec_t to atomGrouping
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2018-06-27
Berk Hess
Base vacuum DD on atom coordinates
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2018-06-27
Berk Hess
Correct DD zone size loop bound
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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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2018-06-14
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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2018-06-05
Mark Abraham
Separate flexible constraint counting
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2018-06-04
Mark Abraham
Remove redundant shell-code fatal errors
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2018-06-04
Berk Hess
Fix segv in AWH error message
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2018-05-24
Mark Abraham
Move responsibility for bonded threading decomposition
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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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2018-05-18
Berk Hess
Clean up in nbnxn_grid.cpp
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2018-05-15
Berk Hess
Clean up PME domain count passing
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2018-05-03
Berk Hess
Enable SIMD version of update
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2018-04-24
Berk Hess
Fix indexing issue in the pull code
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2018-04-03
Berk Hess
Change warninp filenm to std::string
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2018-04-03
Berk Hess
Do not calculate COM for pull group 0
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2018-03-20
Berk Hess
Fix gmx dump AWH formatting issue
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2018-03-20
Aleksei Iupinov
Clarify the mdrun GPU options docs
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2018-03-16
Aleksei Iupinov
Restore the lost mc_temp check in grompp
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2018-03-15
Berk Hess
Fix virial with external pull potential and MPI
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2018-03-14
Berk Hess
Fix COM pulling with external potential with #ranks>32
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2018-03-14
Berk Hess
Fix pull bug with geometry=direction-periodic
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2018-03-07
Berk Hess
Fix memory leak in PME
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2018-03-05
Berk Hess
Work around gcc bug with group kernel tables
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2018-03-05
Berk Hess
Leave nullptr opt in t_filenm
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2018-03-02
Berk Hess
Fix cppcheck warning
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2018-03-02
Berk Hess
Fix AWH bias-sharing with parallel simulation
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2018-03-01
Berk Hess
Fix mdrun multisim with separate PME ranks
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2018-02-22
Berk Hess
Simplify mdrun tMPI thread spawning
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2018-02-19
Mark Abraham
Remove cycle suppression
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2018-02-19
Mark Abraham
Disallowed change of ensemble for checkpoint restart
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