def printstatus():
if dynamics.nsteps == 1:
print """
State Time/fs Temp/K Strain G/(J/m^2) CrackPos/A D(CrackPos)/A
---------------------------------------------------------------------------------"""
log_format = (
'%(label)-4s%(time)12.1f%(temperature)12.6f' +
'%(strain)12.5f%(G)12.4f%(crack_pos_x)12.2f (%(d_crack_pos_x)+5.2f)'
)
atoms.info['label'] = dynamics.state_label # Label for the status line
atoms.info['time'] = dynamics.get_time() / units.fs
atoms.info['temperature'] = (atoms.get_kinetic_energy() /
(1.5 * units.kB * len(atoms)))
atoms.info['strain'] = get_strain(atoms)
atoms.info['G'] = get_energy_release_rate(atoms) / (units.J / units.m**2)
crack_pos = find_crack_tip_stress_field(atoms,
calc=mm_pot,
avg_sigma=avg_sigma)
atoms.info['crack_pos_x'] = crack_pos[0]
atoms.info['d_crack_pos_x'] = crack_pos[0] - orig_crack_pos[0]
print log_format % atoms.info
def printstatus():
if (dynamics.nsteps % 10) == 0:
print """
State Time/fs Temp/K Strain G/(J/m^2) CrackPos/A D(CrackPos)/A
---------------------------------------------------------------------------------"""
log_format = (
'%(label)-4s%(time)12.1f%(temperature)12.6f' +
'%(strain)12.5f%(G)12.4f%(crack_pos_x)12.2f (%(d_crack_pos_x)+5.2f)'
)
log_format2 = ('%(label)-4s%(time)12.1f%(temperature)12.6f')
try:
atoms.info[
'label'] = dynamics.state_label # Label for the status line
except AttributeError:
atoms.info['label'] = 'classical' # Label for the status line
atoms.info['time'] = dynamics.get_time() / units.fs
atoms.info['temperature'] = (atoms.get_kinetic_energy() /
(1.5 * units.kB * len(atoms)))
atoms.info['strain'] = get_strain(atoms)
try:
atoms.info['G'] = get_energy_release_rate(atoms) / (units.J /
units.m**2)
except:
atoms.info['G'] = 0.0
try:
orig_crack_pos = atoms.info['CrackPos'].copy()
crack_pos = find_crack_tip_stress_field(atoms, calc=mm_pot)
atoms.info['crack_pos_x'] = crack_pos[0]
atoms.info['d_crack_pos_x'] = crack_pos[0] - orig_crack_pos[0]
print log_format % atoms.info
except KeyError:
print log_format2 % atoms.info
def printstatus():
if (dynamics.nsteps%10)==0:
print """
State Time/fs Temp/K Strain G/(J/m^2) CrackPos/A D(CrackPos)/A
---------------------------------------------------------------------------------"""
log_format = ('%(label)-4s%(time)12.1f%(temperature)12.6f'+
'%(strain)12.5f%(G)12.4f%(crack_pos_x)12.2f (%(d_crack_pos_x)+5.2f)')
log_format2 = ('%(label)-4s%(time)12.1f%(temperature)12.6f')
try:
atoms.info['label'] = dynamics.state_label # Label for the status line
except AttributeError:
atoms.info['label'] = 'classical' # Label for the status line
atoms.info['time'] = dynamics.get_time()/units.fs
atoms.info['temperature'] = (atoms.get_kinetic_energy() /
(1.5*units.kB*len(atoms)))
atoms.info['strain'] = get_strain(atoms)
try:
atoms.info['G'] = get_energy_release_rate(atoms)/(units.J/units.m**2)
except:
atoms.info['G'] = 0.0
try:
orig_crack_pos = atoms.info['CrackPos'].copy()
crack_pos = find_crack_tip_stress_field(atoms, calc=mm_pot)
atoms.info['crack_pos_x'] = crack_pos[0]
atoms.info['d_crack_pos_x'] = crack_pos[0] - orig_crack_pos[0]
print log_format % atoms.info
except KeyError:
print log_format2 % atoms.info
def printstatus():
if dynamics.nsteps == 1:
print """
State Time/fs Temp/K Strain G/(J/m^2) CrackPos/A D(CrackPos)/A
---------------------------------------------------------------------------------"""
log_format = ('%(label)-4s%(time)12.1f%(temperature)12.6f'+
'%(strain)12.5f%(G)12.4f%(crack_pos_x)12.2f (%(d_crack_pos_x)+5.2f)')
atoms.info['label'] = 'D' # Label for the status line
atoms.info['time'] = dynamics.get_time()/units.fs
atoms.info['temperature'] = (atoms.get_kinetic_energy() /
(1.5*units.kB*len(atoms)))
atoms.info['strain'] = get_strain(atoms)
atoms.info['G'] = get_energy_release_rate(atoms)/(units.J/units.m**2)
crack_pos = find_crack_tip_stress_field(atoms, calc=mm_pot)
atoms.info['crack_pos_x'] = crack_pos[0]
atoms.info['d_crack_pos_x'] = crack_pos[0] - orig_crack_pos[0]
print log_format % atoms.info
def print_context(ats=atoms, dyn=dynamics):
print 'steps, T', dyn.nsteps, ats.get_kinetic_energy()/(1.5*units.kB*len(ats))
print 'G', get_energy_release_rate(ats)/(units.J/units.m**2)
print 'strain', get_strain(ats)
