narupatools.lammps.thermo

Thermo keywords defined by LAMMPS.

Module Attributes

Step	Current timestep, or iteration count when a minimization is being performed.
Elapsed	Number of timesteps elapsed since the beginning of this run.
ElapsedLong	Number of timesteps elapsed since the beginning of an initial run in a series of runs.
TimestepSize	Current timestep size in LAMMPS internal time units.
Time	Current elapsed simulation time in LAMMPS internal time units.
CPUTime	Elapsed CPU seconds since the beginning of this run.
SimulationTimePerCPUSecond	Simulation time (in LAMMPS internal time units) per CPU second.
TimestepsPerCPUSecond	Number of timesteps per CPU second.
CPURemain	Estimate of the CPU time remaining in the current run, based on the time elapsed thus far.
Partition	Index of the partition this output and this file corresponds to,.
TimeRemaining	Seconds remaining when a timeout has been configured via the timer timeout command.
NumberOfAtoms	Number of atoms in the simulation.
NumberOfBonds	Number of bonds in the simulation.
NumberOfAngles	Number of angles in the simulation.
NumberOfDihedrals	Number of dihedrals in the simulation.
NumberOfImpropers	Number of impropers in the simulation.
Temperature	Current temperature of the simulation.
Pressure	Current pressure of the simulation.
PotentialEnergy	Current potential energy of the simulation.
KineticEnergy	Current kinetic energy of the simulation.
TotalEnergy	Total energy of the simulation.
Enthalpy	Enthalpy of the simulation.
VanDerWaalsEnergy	Van der Waals pairwise energy.
CoulombicEnergy	Coulombic pairwise energy.
PairwiseEnergy	Pairwise energy.
BondEnergy	Bond energy.
AngleEnergy	Angle energy.
DihedralEnergy	Dihedral energy.
ImproperEnergy	Improper energy.
MolecularEnergy	Molecular energy.
LongRangeKSpaceEnergy	Long-range k-space energy.
VanDerWaalsTailEnergy	Van der Waals energy long-range tail correction.
Volume	Volume of the simulation.
Density	Density of the simulation.

Classes

FloatThermoKeyword(key)	Thermo keyword that returns a float.
IntegerThermoKeyword(key)	Thermo keyword that returns an integer.