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Remove semicolon from GPU TERM macros
2019-08-03
Berk Hess
Remove semicolon from GPU TERM macros
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2019-08-01
Berk Hess
Remove a pointer in t_forcerec
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2019-08-01
Berk Hess
Fix nbnxm GPU memory reservation issue
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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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2019-07-31
Berk Hess
Add grompp warning with use of GROMOS FF
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2019-07-31
Berk Hess
Remove need for GROMOS FF in test
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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
Remove LJ Ewald correction tables
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2019-07-29
Berk Hess
Add initialization to t_nrnb
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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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2019-07-28
Berk Hess
Convert Ewald correction tables to C++
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2019-07-26
Berk Hess
Add default initialization to interaction_const_t
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2019-07-26
Berk Hess
Remove sh_invrc6 from interaction_const_t
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2019-07-25
Berk Hess
Split canDetectGpus()
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2019-07-08
Berk Hess
Store nbnxm gridSet data in GridSetData
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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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2019-07-02
Berk Hess
Re-enable affinity diagonostics with MPI
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2019-07-01
Berk Hess
Fix MPI deadlock in affinity setting
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2019-07-01
Berk Hess
Template free-energy kernel on differing coul/vdw soft...
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2019-06-26
Berk Hess
Remove tabulation from free-energy kernel
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2019-06-20
Berk Hess
Remove unnecessary #if GMX_MPI in pme code
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2019-06-20
Berk Hess
Template free-energy kernel on soft-core
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2019-06-19
Berk Hess
Refactor PME atom handling
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2019-06-19
Berk Hess
Removed unused code paths in the NB FE kernel
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2019-06-18
Berk Hess
Make forcerec const in dispatchNonbondedKernel()
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2019-06-17
Berk Hess
Simplify GPU nbnxm x conversion
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2019-06-17
Berk Hess
Remove unused nbnxm include files
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2019-06-11
Berk Hess
Allow AWH geometry 'direction' to be periodic
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2019-06-10
Berk Hess
Fix gmx wham with angle geometries
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2019-06-05
Berk Hess
Fix reference SIMD memory alignment
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2019-05-29
Berk Hess
Fix missing intermolecular interactions with DD
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2019-05-27
Berk Hess
Work around gcc 7 avx512 bug
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2019-05-23
Berk Hess
Fix SHAKE dH/dlambda contributions
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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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2019-05-02
Berk Hess
Change nbnxm FEP pointer to unique_ptr
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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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2019-04-18
Berk Hess
Remove nbnxm kernel type from pairlist generation
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2019-04-18
Berk Hess
Remove charge groups from domdec and localtop
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2019-04-18
Berk Hess
Fix pdb-related issues
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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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2019-04-17
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
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
Berk Hess
Make mdrun -nsteps work again.
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2019-04-15
Berk Hess
Update 2019 release notes for issue 2845
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2019-04-15
Berk Hess
Fix pdb-related issues
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2019-04-15
Berk Hess
Disallow pull geometry direction-periodic with AWH
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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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2019-03-27
Berk Hess
Fix nbnxm OpenCL with cluster size 4
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2019-03-25
Berk Hess
Convert nbnxn_pairlist_set_t to class PairlistSet
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2019-03-20
Berk Hess
Move around PairSearch code
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2019-03-19
Berk Hess
Reduce dependencies of nbnxn_atomdata_t
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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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2019-03-14
Berk Hess
Fix compilation issue
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2019-03-12
Berk Hess
Move nbnxm atom macros to atomdata.h
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2019-03-11
Berk Hess
Add grompp warning with use of GROMOS FF
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2019-03-08
Berk Hess
Clean up calc_verlet_buffer_size()
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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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2019-03-05
Berk Hess
Fix post-submit warnings
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2019-03-05
Berk Hess
Move nbnxm atomdata types to atomdata.h
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2019-03-05
Berk Hess
Turn nbnxn_grid_t into a class
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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
Use new/delete for t_forcerec
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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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2019-02-27
Berk Hess
Collect dispersion correction code
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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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2019-02-23
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
Berk Hess
Formalize dynamic pruning with GPU emulation
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2019-02-21
Berk Hess
Move free-energy kernel dispatch into nbnxm module
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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
Berk Hess
Simplify make_pairlist() call signature
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2019-02-20
Berk Hess
Add havePPDomainDecomposition()
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2019-02-20
Berk Hess
Refactor DLB region handling
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2019-02-20
Berk Hess
Fix mass Delta H double counting
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2019-02-20
Berk Hess
Fix incorrect LJ repulsion force switching on GPUs
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2019-02-17
Berk Hess
Use enum class for nbnxm locality
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