LAMMPS中的默认变量

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

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转载自blog.csdn.net/qq_43689832/article/details/109216545

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