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Extract DDRankSetup from gmx_domdec_comm_t
2019-09-05
Berk Hess
Extract DDRankSetup from gmx_domdec_comm_t
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2019-09-04
Berk Hess
Extract getting of DDSystemInfo
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2019-09-04
Berk Hess
Simplify handling of DD bonded distances
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2019-09-04
Berk Hess
Move constraint and bonded filtering info into DDSystemInfo
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2019-09-03
Berk Hess
Extract DDSystemInfo from gmx_domdec_comm_t
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2019-09-03
Berk Hess
Unify manual and auto DD grid choices
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2019-08-20
Mark Abraham
Reduce cosine acceleration quantity properly
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2019-08-20
Berk Hess
Fix missing bonded forces with CUDA GPUs and DD
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2019-08-05
Berk Hess
Change ForceOutputs to a class
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-31
Berk Hess
Remove unused CGLO_INITIALIZATION
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2019-07-31
Berk Hess
Remove vcm removal from compute_globals()
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2019-07-30
Berk Hess
Use invsqrt and cbrt in free energy kernel
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2019-07-29
Berk Hess
Fix segmentation fault with cosine pulling
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2019-07-28
Berk Hess
Removed generalized reaction-field
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2019-07-22
Szilárd Páll
Conditionally pin GPU-related grid data
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2019-07-05
Berk Hess
Change affinity enum to enum class
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2019-07-02
Berk Hess
Refactor thread affinity checking
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2019-06-26
Berk Hess
Remove tabulation from free-energy kernel
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2019-06-17
Berk Hess
Remove unused nbnxm include files
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2019-06-10
Berk Hess
Fix gmx wham with angle geometries
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2019-05-14
Berk Hess
Make all do_force_lowlevel() input const
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2019-05-14
Berk Hess
Correct user guide postion restraint virial
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2019-05-04
Berk Hess
Remove PME exclusion correction
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2019-05-03
Berk Hess
Removed non-existent AWH mdp option
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2019-05-03
Berk Hess
Convert manage_threading_t and gmx_enerdata_t to C++
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2019-04-30
Berk Hess
Add con/destructor for t_forcetable
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2019-04-30
Berk Hess
Convert DispersionCorrection to a class
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2019-04-24
Szilárd Páll
Fix CUDA fallback shmem gather reduction
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2019-04-18
Szilárd Páll
Fix warnings & consolidate declarations
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2019-04-18
Mark Abraham
Move pull work struct out of inputrec
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2019-04-18
Mark Abraham
Improve swapcoords session lifetime management
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2019-04-17
Berk Hess
Remove group scheme search code
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2019-04-17
Berk Hess
Simplify vsite PBC handling
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2019-04-16
Szilárd Páll
Group scheme related cleanup
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2019-04-16
Szilárd Páll
Remove Group scheme neighbor search wrapper
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2019-04-16
Paul Bauer
Fix off-by-one error in gmx cluster
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2019-03-28
Mark Abraham
Move DomdecOptions into its own header
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2019-03-26
Szilárd Páll
Skip PBC calculation when there are no listed forces
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2019-03-26
Szilárd Páll
do_force_cutsVERLET cleanup
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2019-03-25
Berk Hess
Convert nbnxn_pairlist_set_t to class PairlistSet
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2019-03-25
Artem Zhmurov
Remove unused headers
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2019-03-15
Berk Hess
Change nbnxn_search to class PairSearch
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2019-03-15
Berk Hess
Extract DomainSetup from nbnxn_search
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2019-03-14
Berk Hess
Change nbnxm macros to constexpr
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2019-03-14
Berk Hess
Move functions to gridset.cpp
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2019-03-14
Berk Hess
Add nbnxm GridSet class
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2019-03-12
Berk Hess
Move nbnxm atom macros to atomdata.h
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2019-03-07
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-05
Szilárd Páll
Relax OpenCL gather kernel barrier on AMD
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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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2019-02-19
Paul Bauer
Change icc-18 to no-hwloc
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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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