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mapp.dmd.bdf.S

mapp.dmd.bdf

class mapp.dmd.bdf(a_tol=1.0e-8, min_dt=1.0e-8, max_ngmres_iters=5, max_nnewton_iters=5, max_nsteps=10000)

BDF integrator

Parameters:

a_tol : double

Absolute error tolerence in local trucation error

min_dt : double

Minimum time step

max_ngmres_iters : int

Maximum number of iterations of linear solver (GMRES)

max_nnewton_iters : int

Maximum number of iterations of nonlinear solver (newton)

max_nsteps : int

Maximum number of steps to achieve energy minimization

Attributes

S (symm<double[dim][dim]>) external stress tensor
a_tol (double) LTE tolerance
export (mapp.dmd.export) export object
max_ngmres_iters (int) maximim number of gmres iterations
max_nnewton_iters (int) maximim number of newton iterations
max_nsteps (int) maximum number of steps
min_dt (double) minimum time step
nreset (int) configuration reset period
ntally (int) thermodynamic tallying period

Methods

run(atoms,t) Execute DEA