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Make nbnxm a proper module
2019-10-08
Berk Hess
Make nbnxm a proper module
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2019-10-08
Berk Hess
Simplify ewald_LRcorrection() call signature
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2019-10-04
Berk Hess
Fix random energy and virial with PME on GPU on a PME...
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2019-10-03
Berk Hess
Fix GPU atom data init timer issue
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2019-10-03
Berk Hess
Use gmx::Range for iZones in pair search
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2019-10-03
Berk Hess
Fix setting maxNumColumns in Nbnxm::GridSet
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2019-10-02
Berk Hess
Fix harmless OpenMP write race
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2019-10-01
Berk Hess
Use gmx::Range in domdec
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2019-10-01
Berk Hess
Completely remove charge groups
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2019-10-01
Berk Hess
Simplify DD exclusion counting
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2019-09-30
Berk Hess
Remove charge group code from forcerec
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2019-09-29
Berk Hess
Increase ti3p5 minimization test tolerance
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2019-09-28
Berk Hess
Fix CG minimization with DD
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2019-09-27
Berk Hess
Extract gmx::Range
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2019-09-27
Berk Hess
Fix location of angle in vsite figure
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2019-09-26
Berk Hess
Made mdrun appending work again
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2019-09-24
Berk Hess
Remove obsolete dd_get_ns_ranges()
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2019-09-23
Berk Hess
Limit Zen nbnxm kernel choice to Zen 1
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2019-09-22
Berk Hess
Remove cgs_gl from gmx_domdec_comm_t
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2019-09-21
Berk Hess
Fix incorrect shift forces for CMAP
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2019-09-20
Berk Hess
Fix DD 1 pulse checks without DLB
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2019-09-19
Berk Hess
Remove bLocalCG from DD code
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2019-09-19
Berk Hess
Remove obsolete make_exclusions_zone_cg()
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2019-09-19
Berk Hess
Remove charge group data from t_forcerec
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2019-09-19
Berk Hess
Add haveFreeEnergyWork to DomainLifetimeWorkload flags
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2019-09-18
Berk Hess
Added free-energy kernel performance note
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2019-09-18
Berk Hess
Fix incorrect DD ndim assertion
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2019-09-17
Berk Hess
Remove spurious newline from log file
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2019-09-17
Berk Hess
Fix todos for update groups
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2019-09-16
Berk Hess
Remove obsolete mdp option ns-type
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2019-09-16
Berk Hess
Add virtual site type 2FD
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2019-09-16
Berk Hess
Remove cut-off schemes from manual
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2019-09-16
Berk Hess
Add option request 1D DD with 1 pulse
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2019-09-13
Berk Hess
Fix nonbonded-bench compilation issue
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2019-09-13
Berk Hess
Add nbnxm kernel benchmark tool
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2019-09-12
Berk Hess
Updated mdp documentation for group scheme removal
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2019-09-12
Berk Hess
Fix master not compiling
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-09-09
Berk Hess
Remove incorrect check with rf-zero
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2019-09-09
Berk Hess
Extract Cartesian data from DDRankSetup
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2019-09-09
Berk Hess
Rename DDSetup to DDGridSetup
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2019-09-09
Berk Hess
Clean up PME rank variables
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2019-09-09
Berk Hess
Refactor init_domain_decomposition()
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2019-09-06
Berk Hess
Extract getting of DDRankSetup
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2019-09-06
Berk Hess
Add PP grid info to DDRankSetup
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2019-09-05
Berk Hess
Extract DDRankSetup from gmx_domdec_comm_t
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2019-09-05
Berk Hess
Split off getting of the DD setup
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2019-09-04
Berk Hess
Collect settings for DD in DDSettings
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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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2019-09-04
Berk Hess
Move update grouping to DDSystemInfo
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2019-09-04
Berk Hess
Change DD pme force buffer to std::vector
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2019-09-04
Berk Hess
Initialize all members of gmx_domdec_t
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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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2019-09-03
Berk Hess
Remove gmx_domdec_t from dd_choose_grid()
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2019-09-03
Berk Hess
Extact UnitCellInfo from gmx_domdec_t
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2019-09-02
Berk Hess
Fix incorrect rvdw on GPU with rvdw<rcoulomb
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2019-09-02
Berk Hess
Only use fshift when needed
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2019-08-26
Berk Hess
Fix grompp constraints=all-angles with constraints
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2019-08-22
Berk Hess
Fix perturbed bonded bug
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2019-08-20
Berk Hess
Merge two dihedral functions
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2019-08-20
Berk Hess
Use shiftForces in ForceOuputs
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2019-08-20
Berk Hess
Make bonded virial computation conditional
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2019-08-20
Berk Hess
Fix missing bonded forces with CUDA GPUs and DD
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2019-08-15
Berk Hess
Template bonded interactions on kernel flavor
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2019-08-09
Berk Hess
Move bonded function table into bonded.cpp
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2019-08-09
Berk Hess
SIMD acceleration for F_FOURDIHS and F_PIDIHS
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2019-08-06
Berk Hess
Add ForceWithShiftForces class
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2019-08-06
Berk Hess
Fix latex formula in reference manual
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2019-08-05
Berk Hess
Make box const in do_force()
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2019-08-05
Berk Hess
Change ForceOutputs to a class
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2019-08-03
Berk Hess
Remove semicolon from GPU TERM macros
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2019-08-02
Berk Hess
Made gmx disre work with non-consecutively labeled...
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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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