biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Enable TPI with the Verlet cut-off scheme
2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Remove incorrect check with rf-zero
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Extract Cartesian data from DDRankSetup
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Rename DDSetup to DDGridSetup
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Clean up PME rank variables
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Refactor init_domain_decomposition()
commit
|
commitdiff
|
tree
2019-09-06
Berk Hess
Extract getting of DDRankSetup
commit
|
commitdiff
|
tree
2019-09-06
Berk Hess
Add PP grid info to DDRankSetup
commit
|
commitdiff
|
tree
2019-09-05
Berk Hess
Extract DDRankSetup from gmx_domdec_comm_t
commit
|
commitdiff
|
tree
2019-09-05
Berk Hess
Split off getting of the DD setup
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Collect settings for DD in DDSettings
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Extract getting of DDSystemInfo
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Simplify handling of DD bonded distances
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Move constraint and bonded filtering info into DDSystemInfo
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Move update grouping to DDSystemInfo
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Change DD pme force buffer to std::vector
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Initialize all members of gmx_domdec_t
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Extract DDSystemInfo from gmx_domdec_comm_t
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Unify manual and auto DD grid choices
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Remove gmx_domdec_t from dd_choose_grid()
commit
|
commitdiff
|
tree
2019-09-03
Berk Hess
Extact UnitCellInfo from gmx_domdec_t
commit
|
commitdiff
|
tree
2019-09-02
Berk Hess
Only use fshift when needed
commit
|
commitdiff
|
tree
2019-08-22
Berk Hess
Fix perturbed bonded bug
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Merge two dihedral functions
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Use shiftForces in ForceOuputs
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Make bonded virial computation conditional
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Fix missing bonded forces with CUDA GPUs and DD
commit
|
commitdiff
|
tree
2019-08-15
Berk Hess
Template bonded interactions on kernel flavor
commit
|
commitdiff
|
tree
2019-08-09
Berk Hess
Move bonded function table into bonded.cpp
commit
|
commitdiff
|
tree
2019-08-09
Berk Hess
SIMD acceleration for F_FOURDIHS and F_PIDIHS
commit
|
commitdiff
|
tree
2019-08-06
Berk Hess
Add ForceWithShiftForces class
commit
|
commitdiff
|
tree
2019-08-06
Berk Hess
Fix latex formula in reference manual
commit
|
commitdiff
|
tree
2019-08-05
Berk Hess
Make box const in do_force()
commit
|
commitdiff
|
tree
2019-08-05
Berk Hess
Change ForceOutputs to a class
commit
|
commitdiff
|
tree
2019-08-03
Berk Hess
Remove semicolon from GPU TERM macros
commit
|
commitdiff
|
tree
2019-08-02
Berk Hess
Made gmx disre work with non-consecutively labeled...
commit
|
commitdiff
|
tree
2019-08-01
Berk Hess
Remove a pointer in t_forcerec
commit
|
commitdiff
|
tree
2019-08-01
Berk Hess
Fix nbnxm GPU memory reservation issue
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Remove unused CGLO_INITIALIZATION
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Remove vcm removal from compute_globals()
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Add grompp warning with use of GROMOS FF
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Remove need for GROMOS FF in test
commit
|
commitdiff
|
tree
2019-07-30
Berk Hess
Use invsqrt and cbrt in free energy kernel
commit
|
commitdiff
|
tree
2019-07-29
Berk Hess
Remove LJ Ewald correction tables
commit
|
commitdiff
|
tree
2019-07-29
Berk Hess
Add initialization to t_nrnb
commit
|
commitdiff
|
tree
2019-07-29
Berk Hess
Fix segmentation fault with cosine pulling
commit
|
commitdiff
|
tree
2019-07-28
Berk Hess
Removed generalized reaction-field
commit
|
commitdiff
|
tree
2019-07-28
Berk Hess
Convert Ewald correction tables to C++
commit
|
commitdiff
|
tree
2019-07-26
Berk Hess
Add default initialization to interaction_const_t
commit
|
commitdiff
|
tree
2019-07-26
Berk Hess
Remove sh_invrc6 from interaction_const_t
commit
|
commitdiff
|
tree
2019-07-25
Berk Hess
Split canDetectGpus()
commit
|
commitdiff
|
tree
2019-07-08
Berk Hess
Store nbnxm gridSet data in GridSetData
commit
|
commitdiff
|
tree
2019-07-05
Berk Hess
Change affinity enum to enum class
commit
|
commitdiff
|
tree
2019-07-02
Berk Hess
Refactor thread affinity checking
commit
|
commitdiff
|
tree
2019-07-02
Berk Hess
Re-enable affinity diagonostics with MPI
commit
|
commitdiff
|
tree
2019-07-01
Berk Hess
Fix MPI deadlock in affinity setting
commit
|
commitdiff
|
tree
2019-07-01
Berk Hess
Template free-energy kernel on differing coul/vdw soft...
commit
|
commitdiff
|
tree
2019-06-26
Berk Hess
Remove tabulation from free-energy kernel
commit
|
commitdiff
|
tree
2019-06-20
Berk Hess
Remove unnecessary #if GMX_MPI in pme code
commit
|
commitdiff
|
tree
2019-06-20
Berk Hess
Template free-energy kernel on soft-core
commit
|
commitdiff
|
tree
2019-06-19
Berk Hess
Refactor PME atom handling
commit
|
commitdiff
|
tree
2019-06-19
Berk Hess
Removed unused code paths in the NB FE kernel
commit
|
commitdiff
|
tree
2019-06-18
Berk Hess
Make forcerec const in dispatchNonbondedKernel()
commit
|
commitdiff
|
tree
2019-06-17
Berk Hess
Simplify GPU nbnxm x conversion
commit
|
commitdiff
|
tree
2019-06-17
Berk Hess
Remove unused nbnxm include files
commit
|
commitdiff
|
tree
2019-06-11
Berk Hess
Allow AWH geometry 'direction' to be periodic
commit
|
commitdiff
|
tree
2019-06-10
Berk Hess
Fix gmx wham with angle geometries
commit
|
commitdiff
|
tree
2019-06-05
Berk Hess
Fix reference SIMD memory alignment
commit
|
commitdiff
|
tree
2019-05-29
Berk Hess
Fix missing intermolecular interactions with DD
commit
|
commitdiff
|
tree
2019-05-27
Berk Hess
Work around gcc 7 avx512 bug
commit
|
commitdiff
|
tree
2019-05-23
Berk Hess
Fix SHAKE dH/dlambda contributions
commit
|
commitdiff
|
tree
2019-05-14
Berk Hess
Make all do_force_lowlevel() input const
commit
|
commitdiff
|
tree
2019-05-14
Berk Hess
Correct user guide postion restraint virial
commit
|
commitdiff
|
tree
2019-05-04
Berk Hess
Remove PME exclusion correction
commit
|
commitdiff
|
tree
2019-05-03
Berk Hess
Removed non-existent AWH mdp option
commit
|
commitdiff
|
tree
2019-05-03
Berk Hess
Convert manage_threading_t and gmx_enerdata_t to C++
commit
|
commitdiff
|
tree
2019-05-02
Berk Hess
Change nbnxm FEP pointer to unique_ptr
commit
|
commitdiff
|
tree
2019-04-30
Berk Hess
Add con/destructor for t_forcetable
commit
|
commitdiff
|
tree
2019-04-30
Berk Hess
Convert DispersionCorrection to a class
commit
|
commitdiff
|
tree
2019-04-18
Berk Hess
Remove nbnxm kernel type from pairlist generation
commit
|
commitdiff
|
tree
2019-04-18
Berk Hess
Remove charge groups from domdec and localtop
commit
|
commitdiff
|
tree
2019-04-18
Berk Hess
Fix pdb-related issues
commit
|
commitdiff
|
tree
2019-04-17
Berk Hess
Remove group scheme search code
commit
|
commitdiff
|
tree
2019-04-17
Berk Hess
Simplify vsite PBC handling
commit
|
commitdiff
|
tree
2019-04-17
Berk Hess
Reduce nbnxm CPU kernel arguments
commit
|
commitdiff
|
tree
2019-04-17
Berk Hess
Simplify nbnxm shift force handling
commit
|
commitdiff
|
tree
2019-04-16
Berk Hess
Simplify nbnxm buffer clearing
commit
|
commitdiff
|
tree
2019-04-16
Berk Hess
Remove RF_excl_correction()
commit
|
commitdiff
|
tree
2019-04-16
Berk Hess
Make mdrun -nsteps work again.
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
Update 2019 release notes for issue 2845
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
Fix pdb-related issues
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
Disallow pull geometry direction-periodic with AWH
commit
|
commitdiff
|
tree
2019-03-28
Berk Hess
Simplify nbnxm final force reduction
commit
|
commitdiff
|
tree
2019-03-28
Berk Hess
Move early return for nbnxm force reduction
commit
|
commitdiff
|
tree
2019-03-28
Berk Hess
Move PairlistSet declaration
commit
|
commitdiff
|
tree
2019-03-28
Berk Hess
Move nbnxm domainSetup to GridSet
commit
|
commitdiff
|
tree
2019-03-28
Berk Hess
Extract nbnxm PairlistSets
commit
|
commitdiff
|
tree
2019-03-27
Berk Hess
Fix nbnxm OpenCL with cluster size 4
commit
|
commitdiff
|
tree
2019-03-25
Berk Hess
Convert nbnxn_pairlist_set_t to class PairlistSet
commit
|
commitdiff
|
tree
2019-03-20
Berk Hess
Move around PairSearch code
commit
|
commitdiff
|
tree
next