GitHub - astrohome/LIGGGHTS

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 33 Commits
ASPHERE		ASPHERE
CLASS2		CLASS2
COLLOID		COLLOID
DIPOLE		DIPOLE
DSMC		DSMC
GPU		GPU
GRANULAR		GRANULAR
KSPACE		KSPACE
MAKE		MAKE
MANYBODY		MANYBODY
MEAM		MEAM
MOLECULE		MOLECULE
OPT		OPT
Obj_fedora		Obj_fedora
PERI		PERI
POEMS		POEMS
PRD		PRD
REAX		REAX
STUBS		STUBS
USER-ACKLAND		USER-ACKLAND
USER-ATC		USER-ATC
USER-CD-EAM		USER-CD-EAM
USER-CG-CMM		USER-CG-CMM
USER-EWALDN		USER-EWALDN
USER-IMD		USER-IMD
USER-SMD		USER-SMD
XTC		XTC
MainClass.cpp		MainClass.cpp
Make.sh		Make.sh
Makefile		Makefile
Makefile.lib		Makefile.lib
Makefile.list		Makefile.list
Makefile.package		Makefile.package
Makefile.package.empty		Makefile.package.empty
Package.sh		Package.sh
README		README
add_fix_property.h		add_fix_property.h
angle.cpp		angle.cpp
angle.h		angle.h
angle_charmm.cpp		angle_charmm.cpp
angle_charmm.h		angle_charmm.h
angle_cosine.cpp		angle_cosine.cpp
angle_cosine.h		angle_cosine.h
angle_cosine_delta.cpp		angle_cosine_delta.cpp
angle_cosine_delta.h		angle_cosine_delta.h
angle_cosine_squared.cpp		angle_cosine_squared.cpp
angle_cosine_squared.h		angle_cosine_squared.h
angle_harmonic.cpp		angle_harmonic.cpp
angle_harmonic.h		angle_harmonic.h
angle_hybrid.cpp		angle_hybrid.cpp
angle_hybrid.h		angle_hybrid.h
angle_table.cpp		angle_table.cpp
angle_table.h		angle_table.h
atom.cpp		atom.cpp
atom.h		atom.h
atom_vec.cpp		atom_vec.cpp
atom_vec.h		atom_vec.h
atom_vec_angle.cpp		atom_vec_angle.cpp
atom_vec_angle.h		atom_vec_angle.h
atom_vec_atomic.cpp		atom_vec_atomic.cpp
atom_vec_atomic.h		atom_vec_atomic.h
atom_vec_bond.cpp		atom_vec_bond.cpp
atom_vec_bond.h		atom_vec_bond.h
atom_vec_charge.cpp		atom_vec_charge.cpp
atom_vec_charge.h		atom_vec_charge.h
atom_vec_full.cpp		atom_vec_full.cpp
atom_vec_full.h		atom_vec_full.h
atom_vec_granular.cpp		atom_vec_granular.cpp
atom_vec_granular.h		atom_vec_granular.h
atom_vec_hybrid.cpp		atom_vec_hybrid.cpp
atom_vec_hybrid.h		atom_vec_hybrid.h
atom_vec_molecular.cpp		atom_vec_molecular.cpp
atom_vec_molecular.h		atom_vec_molecular.h
atom_vec_sph.cpp		atom_vec_sph.cpp
atom_vec_sph.h		atom_vec_sph.h
bond.cpp		bond.cpp
bond.h		bond.h
bond_fene.cpp		bond_fene.cpp
bond_fene.h		bond_fene.h
bond_fene_expand.cpp		bond_fene_expand.cpp
bond_fene_expand.h		bond_fene_expand.h
bond_harmonic.cpp		bond_harmonic.cpp
bond_harmonic.h		bond_harmonic.h
bond_hybrid.cpp		bond_hybrid.cpp
bond_hybrid.h		bond_hybrid.h
bond_morse.cpp		bond_morse.cpp
bond_morse.h		bond_morse.h
bond_nonlinear.cpp		bond_nonlinear.cpp
bond_nonlinear.h		bond_nonlinear.h
bond_quartic.cpp		bond_quartic.cpp
bond_quartic.h		bond_quartic.h
bond_table.cpp		bond_table.cpp
bond_table.h		bond_table.h
change_box.cpp		change_box.cpp
change_box.h		change_box.h
comm.cpp		comm.cpp
comm.h		comm.h
compute.cpp		compute.cpp
compute.h		compute.h
compute_angle_local.cpp		compute_angle_local.cpp

Repository files navigation

Our BIBLE. Here you can check the sequence of function calls.

loop over N timesteps:
ev_set()
fix->initial_integrate()
fix->post_integrate()
nflag = neighbor->decide()
if nflag:
fix->pre_exchange()
domain->pbc()
domain->reset_box()
comm->setup()
neighbor->setup_bins()
comm->exchange()
comm->borders()
fix->pre_neighbor()
neighbor->build()
else
comm->forward_comm()
force_clear()
fix->pre_force()
pair->compute()
bond->compute()
angle->compute()
dihedral->compute()
improper->compute()
kspace->compute()
comm->reverse_comm()
fix->post_force()
fix->final_integrate()
fix->end_of_step()
if any output on this step: output->write()