LAMMPS中的默认变量
step = timestep elapsed = timesteps since start of this run elaplong = timesteps since start of initial run in a series of runs dt = timestep size time = simulation time cpu = elapsed CPU time in seconds since start of this run tpcpu = time per CPU second spcpu = timesteps per CPU second cpuremain = estimated CPU time remaining in run part = which partition (0 to Npartition-1) this is timeremain = remaining time in seconds on timer timeout. atoms = # of atoms temp = temperature press = pressure pe = total potential energy ke = kinetic energy etotal = total energy (pe + ke) enthalpy = enthalpy (etotal + press*vol) evdwl = van der Waals pairwise energy (includes etail) ecoul = Coulombic pairwise energy epair = pairwise energy (evdwl + ecoul + elong) ebond = bond energy eangle = angle energy edihed = dihedral energy eimp = improper energy emol = molecular energy (ebond + eangle + edihed + eimp) elong = long-range kspace energy etail = van der Waals energy long-range tail correction vol = volume density = mass density of system lx,ly,lz = box lengths in x,y,z xlo,xhi,ylo,yhi,zlo,zhi = box boundaries xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes xlat,ylat,zlat = lattice spacings as calculated by lattice command bonds,angles,dihedrals,impropers = # of these interactions defined pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor fmax = max component of force on any atom in any dimension fnorm = length of force vector for all atoms nbuild = # of neighbor list builds ndanger = # of dangerous neighbor list builds cella,cellb,cellc = periodic cell lattice constants a,b,c cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma