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"""Logging for molecular dynamics."""
import os
import weakref
import sys
import ase.units as units
# ase.parallel imported in __init__
class MDLogger:
"""Class for logging molecular dynamics simulations.
Parameters:
dyn: The dynamics. Only a weak reference is kept.
atoms: The atoms.
logfile: File name or open file, "-" meaning standard output.
stress=False: Include stress in log.
peratom=False: Write energies per atom.
mode="a": How the file is opened if logfile is a filename.
"""
def __init__(self, dyn, atoms, logfile, header=True, stress=False,
peratom=False, mode="a"):
import ase.parallel
if ase.parallel.world.rank > 0:
logfile = os.devnull # Only log on master
if hasattr(dyn, "get_time"):
self.dyn = weakref.proxy(dyn)
else:
self.dyn = None
self.atoms = atoms
global_natoms = atoms.get_global_number_of_atoms()
if logfile == "-":
self.logfile = sys.stdout
self.ownlogfile = False
elif hasattr(logfile, "write"):
self.logfile = logfile
self.ownlogfile = False
else:
self.logfile = open(logfile, mode, 1)
self.ownlogfile = True
self.stress = stress
self.peratom = peratom
if self.dyn is not None:
self.hdr = "%-9s " % ("Time[ps]",)
self.fmt = "%-10.4f "
else:
self.hdr = ""
self.fmt = ""
if self.peratom:
self.hdr += "%12s %12s %12s %6s" % ("Etot/N[eV]", "Epot/N[eV]",
"Ekin/N[eV]", "T[K]")
self.fmt += "%12.4f %12.4f %12.4f %6.1f"
else:
self.hdr += "%12s %12s %12s %6s" % ("Etot[eV]", "Epot[eV]",
"Ekin[eV]", "T[K]")
# Choose a sensible number of decimals
if global_natoms <= 100:
digits = 4
elif global_natoms <= 1000:
digits = 3
elif global_natoms <= 10000:
digits = 2
else:
digits = 1
self.fmt += 3 * ("%%12.%df " % (digits,)) + " %6.1f"
if self.stress:
self.hdr += " ---------------------- stress [GPa] -----------------------"
self.fmt += 6 * " %10.3f"
self.fmt += "\n"
if header:
self.logfile.write(self.hdr + "\n")
def __del__(self):
self.close()
def __enter__(self):
return self
def __exit__(self, *args):
self.close()
def close(self):
if self.ownlogfile and self.logfile is not None:
self.logfile.close()
self.logfile = None
def __call__(self):
epot = self.atoms.get_potential_energy()
ekin = self.atoms.get_kinetic_energy()
global_natoms = self.atoms.get_global_number_of_atoms()
temp = ekin / (1.5 * units.kB * global_natoms)
if self.peratom:
epot /= global_natoms
ekin /= global_natoms
if self.dyn is not None:
t = self.dyn.get_time() / (1000 * units.fs)
dat = (t,)
else:
dat = ()
dat += (epot + ekin, epot, ekin, temp)
if self.stress:
dat += tuple(self.atoms.get_stress(include_ideal_gas=True) / units.GPa)
self.logfile.write(self.fmt % dat)
self.logfile.flush()
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