diff --git a/tools/ase/ase-translate.py b/tools/ase/ase-translate.py new file mode 100644 index 0000000..4954149 --- /dev/null +++ b/tools/ase/ase-translate.py @@ -0,0 +1,18 @@ +from math import pi +import numpy as np +from ase import Atoms +from ase.io import read, write +from ase.optimize import BFGS +from ase.vibrations import Vibrations +#from deepmd.calculator import DP +from ase.build import molecule +from ase.constraints import FixInternals + +atoms = read('input.vasp') +for i in atoms: + for n in range(3): + i.position[n] = i.position[n] + 5 +atoms.wrap() + +write('POSCAR', atoms, vasp5=True) + diff --git a/tools/ase/clip-a-pov.py b/tools/ase/clip-a-pov.py new file mode 100644 index 0000000..9321be7 --- /dev/null +++ b/tools/ase/clip-a-pov.py @@ -0,0 +1,24 @@ +import os +import numpy as np +from pgroup.ase.io import POV +from ase.build import fcc111 + +atoms = fcc111('Pt', (3, 2, 2), vacuum=10.) +atoms[11].symbol = 'Au' + +# Repeat, rotate and translate to desired position. +atoms = atoms.repeat((6, 8, 1)) +atoms.rotate('z', np.pi, rotate_cell=True) +atoms.translate(-atoms[190].position) + +# Do the ray-trace. +pov = POV(atoms, + cameralocation=(0., -15., 10.), + area_light=[(2., -25., 20.), 'White', 1.7, 1.7, 3, 3], + tex='vmd', + clipplane='y, -0.00', + pixelwidth=640, + look_at=(0., 0., 2.), + ) + +pov.write('cut-alloy.png') diff --git a/tools/ase/eos.py b/tools/ase/eos.py index 2dce8b7..48de03c 100644 --- a/tools/ase/eos.py +++ b/tools/ase/eos.py @@ -1,62 +1,494 @@ +# -*- coding: utf-8 -*- +from __future__ import print_function, division + +from ase.units import kJ +from ase.utils import basestring + import numpy as np -import os -from ase import Atoms -from ase.constraints import FixAtoms, FixBondLengths -from ase.md import MDLogger, Langevin -import ase.units as units -from ase.io.trajectory import Trajectory -from ase.io import write,read -from ase.io.vasp import read_vasp, write_vasp -from ase.calculators.vasp import Vasp -from ase.optimize import BFGS, FIRE -from ase.visualize import view -from ase.constraints import Hookean -from ase.neb import NEB -from ase.optimize import MDMin -from ase.optimize import BFGS -from ase.calculators.emt import EMT -from ase.md.velocitydistribution import MaxwellBoltzmannDistribution - -# for mu01 -#os.environ['VASP_COMMAND'] = 'mpirun -np 24 /opt/sourcecoude/vasp5.4.4/vasp.5.4.4/bin/vasp_std' -#os.environ['VASP_PP_PATH'] = '/opt/software/vasp.5.4.4' -# for hpc -os.environ['VASP_COMMAND'] = 'srun -n 128 /central/home/tcheng/soft/vasp.5.4.4/vasp.5.4.4/bin/vasp_std' -os.environ['VASP_PP_PATH'] = '/central/home/tcheng/soft/vasp.5.3.5/vasp.5.3.5/potcar' - - -qmcalc = Vasp( - system = 'chenggroup', - prec = 'L', - ncore = 4, - xc = 'PBE', - ivdw = 12, - ismear = 0, - sigma = 0.1, - algo = 'Fast', - nelm = 1000, - lreal = 'Auto', - encut = 400.0, - ediff = 0.1e-04, - isif = 2, - isym = 0, - lwave = False, - lcharg = False, - kpts = (9,9,9), - gamma= True, - ispin = 1, - ) - -atoms = read_vasp('POSCAR_0') -atoms.set_calculator(qmcalc) -cell = atoms.get_cell() - -traj = Trajectory('eos.traj', 'w') -for x in np.linspace(0.90, 1.10, 11): - atoms.set_cell(cell * x, scale_atoms=True) - atoms.get_potential_energy() - folder = 'r%04d'%(int(x*1000)) - if not os.path.exists(folder): - os.mkdir(folder) - os.system("cp * %s"%folder) - traj.write(atoms) + +try: + from scipy.optimize import curve_fit +except ImportError: + try: + from scipy.optimize import leastsq + + # this part comes from + # http://projects.scipy.org/scipy/browser/trunk/scipy/optimize/minpack.py + def _general_function(params, xdata, ydata, function): + return function(xdata, *params) - ydata + # end of this part + + def curve_fit(f, x, y, p0): + func = _general_function + args = (x, y, f) + # this part comes from + # http://projects.scipy.org/scipy/browser/trunk/scipy/optimize/minpack.py + popt, pcov, infodict, mesg, ier = leastsq(func, p0, args=args, + full_output=1) + + if ier not in [1, 2, 3, 4]: + raise RuntimeError("Optimal parameters not found: " + mesg) + # end of this part + return popt, pcov + except ImportError: + curve_fit = None + + +eos_names = ['sj', 'taylor', 'murnaghan', 'birch', 'birchmurnaghan', + 'pouriertarantola', 'vinet', 'antonschmidt', 'p3'] + + +def taylor(V, E0, beta, alpha, V0): + 'Taylor Expansion up to 3rd order about V0' + + E = E0 + beta / 2 * (V - V0)**2 / V0 + alpha / 6 * (V - V0)**3 / V0 + return E + + +def murnaghan(V, E0, B0, BP, V0): + 'From PRB 28,5480 (1983' + + E = E0 + B0 * V / BP * (((V0 / V)**BP) / (BP - 1) + 1) - V0 * B0 / (BP - 1) + return E + + +def birch(V, E0, B0, BP, V0): + """ + From Intermetallic compounds: Principles and Practice, Vol. I: Principles + Chapter 9 pages 195-210 by M. Mehl. B. Klein, D. Papaconstantopoulos + paper downloaded from Web + + case where n=0 + """ + + E = (E0 + + 9 / 8 * B0 * V0 * ((V0 / V)**(2 / 3) - 1)**2 + + 9 / 16 * B0 * V0 * (BP - 4) * ((V0 / V)**(2 / 3) - 1)**3) + return E + + +def birchmurnaghan(V, E0, B0, BP, V0): + """ + BirchMurnaghan equation from PRB 70, 224107 + Eq. (3) in the paper. Note that there's a typo in the paper and it uses + inversed expression for eta. + """ + + eta = (V0 / V)**(1 / 3) + E = E0 + 9 * B0 * V0 / 16 * (eta**2 - 1)**2 * ( + 6 + BP * (eta**2 - 1) - 4 * eta**2) + return E + + +def check_birchmurnaghan(): + from sympy import symbols, Rational, diff, simplify + v, b, bp, v0 = symbols('v b bp v0') + x = (v0 / v)**Rational(2, 3) + e = 9 * b * v0 * (x - 1)**2 * (6 + bp * (x - 1) - 4 * x) / 16 + print(e) + B = diff(e, v, 2) * v + BP = -v * diff(B, v) / b + print(simplify(B.subs(v, v0))) + print(simplify(BP.subs(v, v0))) + + +def pouriertarantola(V, E0, B0, BP, V0): + 'Pourier-Tarantola equation from PRB 70, 224107' + + eta = (V / V0)**(1 / 3) + squiggle = -3 * np.log(eta) + + E = E0 + B0 * V0 * squiggle**2 / 6 * (3 + squiggle * (BP - 2)) + return E + + +def vinet(V, E0, B0, BP, V0): + 'Vinet equation from PRB 70, 224107' + + eta = (V / V0)**(1 / 3) + + E = (E0 + 2 * B0 * V0 / (BP - 1)**2 * + (2 - (5 + 3 * BP * (eta - 1) - 3 * eta) * + np.exp(-3 * (BP - 1) * (eta - 1) / 2))) + return E + + +def antonschmidt(V, Einf, B, n, V0): + """From Intermetallics 11, 23-32 (2003) + + Einf should be E_infinity, i.e. infinite separation, but + according to the paper it does not provide a good estimate + of the cohesive energy. They derive this equation from an + empirical formula for the volume dependence of pressure, + + E(vol) = E_inf + int(P dV) from V=vol to V=infinity + + but the equation breaks down at large volumes, so E_inf + is not that meaningful + + n should be about -2 according to the paper. + + I find this equation does not fit volumetric data as well + as the other equtions do. + """ + + E = B * V0 / (n + 1) * (V / V0)**(n + 1) * (np.log(V / V0) - + (1 / (n + 1))) + Einf + return E + + +def p3(V, c0, c1, c2, c3): + 'polynomial fit' + + E = c0 + c1 * V + c2 * V**2 + c3 * V**3 + return E + + +def parabola(x, a, b, c): + """parabola polynomial function + + this function is used to fit the data to get good guesses for + the equation of state fits + + a 4th order polynomial fit to get good guesses for + was not a good idea because for noisy data the fit is too wiggly + 2nd order seems to be sufficient, and guarantees a single minimum""" + + return a + b * x + c * x**2 + + +class EquationOfState: + """Fit equation of state for bulk systems. + + The following equation is used:: + + sjeos (default) + A third order inverse polynomial fit 10.1103/PhysRevB.67.026103 + + :: + + 2 3 -1/3 + E(V) = c + c t + c t + c t , t = V + 0 1 2 3 + + taylor + A third order Taylor series expansion about the minimum volume + + murnaghan + PRB 28, 5480 (1983) + + birch + Intermetallic compounds: Principles and Practice, + Vol I: Principles. pages 195-210 + + birchmurnaghan + PRB 70, 224107 + + pouriertarantola + PRB 70, 224107 + + vinet + PRB 70, 224107 + + antonschmidt + Intermetallics 11, 23-32 (2003) + + p3 + A third order polynomial fit + + Use:: + + eos = EquationOfState(volumes, energies, eos='murnaghan') + v0, e0, B = eos.fit() + eos.plot() + + """ + def __init__(self, volumes, energies, eos='sj'): + self.v = np.array(volumes) + self.e = np.array(energies) + + if eos == 'sjeos': + eos = 'sj' + self.eos_string = eos + self.v0 = None + + def fit(self): + """Calculate volume, energy, and bulk modulus. + + Returns the optimal volume, the minimum energy, and the bulk + modulus. Notice that the ASE units for the bulk modulus is + eV/Angstrom^3 - to get the value in GPa, do this:: + + v0, e0, B = eos.fit() + print(B / kJ * 1.0e24, 'GPa') + + """ + + if self.eos_string == 'sj': + return self.fit_sjeos() + + self.func = globals()[self.eos_string] + + p0 = [min(self.e), 1, 1] + popt, pcov = curve_fit(parabola, self.v, self.e, p0) + + parabola_parameters = popt + # Here I just make sure the minimum is bracketed by the volumes + # this if for the solver + minvol = min(self.v) + maxvol = max(self.v) + + # the minimum of the parabola is at dE/dV = 0, or 2 * c V +b =0 + c = parabola_parameters[2] + b = parabola_parameters[1] + a = parabola_parameters[0] + parabola_vmin = -b / 2 / c + + if not (minvol < parabola_vmin and parabola_vmin < maxvol): + print('Warning the minimum volume of a fitted parabola is not in ' + 'your volumes. You may not have a minimum in your dataset') + + # evaluate the parabola at the minimum to estimate the groundstate + # energy + E0 = parabola(parabola_vmin, a, b, c) + # estimate the bulk modulus from Vo * E''. E'' = 2 * c + B0 = 2 * c * parabola_vmin + + if self.eos_string == 'antonschmidt': + BP = -2 + else: + BP = 4 + + initial_guess = [E0, B0, BP, parabola_vmin] + + # now fit the equation of state + p0 = initial_guess + popt, pcov = curve_fit(self.func, self.v, self.e, p0) + + self.eos_parameters = popt + + if self.eos_string == 'p3': + c0, c1, c2, c3 = self.eos_parameters + # find minimum E in E = c0 + c1 * V + c2 * V**2 + c3 * V**3 + # dE/dV = c1+ 2 * c2 * V + 3 * c3 * V**2 = 0 + # solve by quadratic formula with the positive root + + a = 3 * c3 + b = 2 * c2 + c = c1 + + self.v0 = (-b + np.sqrt(b**2 - 4 * a * c)) / (2 * a) + self.e0 = p3(self.v0, c0, c1, c2, c3) + self.B = (2 * c2 + 6 * c3 * self.v0) * self.v0 + else: + self.v0 = self.eos_parameters[3] + self.e0 = self.eos_parameters[0] + self.B = self.eos_parameters[1] + + return self.v0, self.e0, self.B + + def getplotdata(self): + if self.v0 is None: + self.fit() + + x = np.linspace(min(self.v), max(self.v), 100) + if self.eos_string == 'sj': + y = self.fit0(x**-(1 / 3)) + else: + y = self.func(x, *self.eos_parameters) + + return self.eos_string, self.e0, self.v0, self.B, x, y, self.v, self.e + + def plot(self, filename=None, show=None, ax=None): + """Plot fitted energy curve. + + Uses Matplotlib to plot the energy curve. Use *show=True* to + show the figure and *filename='abc.png'* or + *filename='abc.eps'* to save the figure to a file.""" + + import matplotlib.pyplot as plt + + if filename is None and show is None: + show = True + + plotdata = self.getplotdata() + + ax = plot(*plotdata, ax=ax) + + if show: + plt.show() + if filename is not None: + fig = ax.get_figure() + fig.savefig(filename) + return ax + + def fit_sjeos(self): + """Calculate volume, energy, and bulk modulus. + + Returns the optimal volume, the minimum energy, and the bulk + modulus. Notice that the ASE units for the bulk modulus is + eV/Angstrom^3 - to get the value in GPa, do this:: + + v0, e0, B = eos.fit() + print(B / kJ * 1.0e24, 'GPa') + + """ + + fit0 = np.poly1d(np.polyfit(self.v**-(1 / 3), self.e, 3)) + fit1 = np.polyder(fit0, 1) + fit2 = np.polyder(fit1, 1) + + self.v0 = None + for t in np.roots(fit1): + if isinstance(t, float) and t > 0 and fit2(t) > 0: + self.v0 = t**-3 + break + + if self.v0 is None: + raise ValueError('No minimum!') + + self.e0 = fit0(t) + self.B = t**5 * fit2(t) / 9 + self.fit0 = fit0 + + return self.v0, self.e0, self.B + + +def plot(eos_string, e0, v0, B, x, y, v, e, ax=None): + if ax is None: + import matplotlib.pyplot as plt + ax = plt.gca() + + ax.plot(x, y, '-r') + ax.plot(v, e, 'o') + + try: + ax.set_xlabel(u'volume [Å$^3$]') + ax.set_ylabel(u'energy [eV]') + ax.set_title(u'%s: E: %.3f eV, V: %.3f Å$^3$, B: %.3f GPa' % + (eos_string, e0, v0, + B / kJ * 1.e24)) + + except ImportError: # XXX what would cause this error? LaTeX? + import warnings + warnings.warn('Could not use LaTeX formatting') + ax.set_xlabel(u'volume [L(length)^3]') + ax.set_ylabel(u'energy [E(energy)]') + ax.set_title(u'%s: E: %.3f E, V: %.3f L^3, B: %.3e E/L^3' % + (eos_string, e0, v0, B)) + + return ax + + +def calculate_eos(atoms, npoints=5, eps=0.04, trajectory=None, callback=None): + """Calculate equation-of-state. + + atoms: Atoms object + System to calculate EOS for. Must have a calculator attached. + npoints: int + Number of points. + eps: float + Variation in volume from v0*(1-eps) to v0*(1+eps). + trajectory: Trjectory object or str + Write configurations to a trajectory file. + callback: function + Called after every energy calculation. + + >>> from ase.build import bulk + >>> from ase.calculators.emt import EMT + >>> a = bulk('Cu', 'fcc', a=3.6) + >>> a.calc = EMT() + >>> eos = calculate_eos(a, trajectory='Cu.traj') + >>> v, e, B = eos.fit() + >>> a = (4 * v)**(1 / 3.0) + >>> print('{0:.6f}'.format(a)) + 3.589825 + """ + + # Save original positions and cell: + p0 = atoms.get_positions() + c0 = atoms.get_cell() + + if isinstance(trajectory, basestring): + from ase.io import Trajectory + trajectory = Trajectory(trajectory, 'w', atoms) + + if trajectory is not None: + trajectory.set_description({'type': 'eos', + 'npoints': npoints, + 'eps': eps}) + + try: + energies = [] + volumes = [] + for x in np.linspace(1 - eps, 1 + eps, npoints)**(1 / 3): + atoms.set_cell(x * c0, scale_atoms=True) + volumes.append(atoms.get_volume()) + energies.append(atoms.get_potential_energy()) + if callback: + callback() + if trajectory is not None: + trajectory.write() + return EquationOfState(volumes, energies) + finally: + atoms.cell = c0 + atoms.positions = p0 + if trajectory is not None: + trajectory.close() + + +class CLICommand: + """Calculate EOS from one or more trajectory files. + + See https://wiki.fysik.dtu.dk/ase/tutorials/eos/eos.html for + more information. + """ + + @staticmethod + def add_arguments(parser): + parser.add_argument('trajectories', nargs='+', metavar='trajectory') + parser.add_argument('-p', '--plot', action='store_true', + help='Plot EOS fit. Default behaviour is ' + 'to write results of fit.') + parser.add_argument('-t', '--type', default='sj', + help='Type of fit. Must be one of {}.' + .format(', '.join(eos_names))) + + @staticmethod + def run(args): + from ase.io import read + + if not args.plot: + print('# filename ' + 'points volume energy bulk modulus') + print('# ' + ' [Ang^3] [eV] [GPa]') + for name in args.trajectories: + if name == '-': + # Special case - used by ASE's GUI: + import pickle + import sys + if sys.version_info[0] == 2: + v, e = pickle.load(sys.stdin) + else: + v, e = pickle.load(sys.stdin.buffer) + else: + if '@' in name: + index = None + else: + index = ':' + images = read(name, index=index) + v = [atoms.get_volume() for atoms in images] + e = [atoms.get_potential_energy() for atoms in images] + eos = EquationOfState(v, e, args.type) + if args.plot: + eos.plot() + else: + try: + v0, e0, B = eos.fit() + except ValueError as ex: + print('{:30}{:2} {}' + .format(name, len(v), ex.message)) + else: + print('{:30}{:2} {:10.3f}{:10.3f}{:14.3f}' + .format(name, len(v), v0, e0, B / kJ * 1.0e24)) diff --git a/tools/ase/estimate_nmol.py b/tools/ase/estimate_nmol.py new file mode 100644 index 0000000..b183db7 --- /dev/null +++ b/tools/ase/estimate_nmol.py @@ -0,0 +1,21 @@ +import sys +from ase.io import read +from scipy.constants import N_A + +if len(sys.argv) == 4: + atoms = read(sys.argv[1]) + rho = float(sys.argv[2]) + l = float(sys.argv[3]) + + wt = 0.0 + for i in atoms.get_masses(): + wt += i + + l = l*1e-10 + v = l*l*l*1e6 + + nmol = int(round(v*rho*N_A/wt)) + print(nmol) +else: + print('Usage: estimate_nmol.py pdbfile rho (in g/cm3) l (in A)') + diff --git a/tools/ase/freq-vasp.py b/tools/ase/freq-vasp.py new file mode 100644 index 0000000..7565976 --- /dev/null +++ b/tools/ase/freq-vasp.py @@ -0,0 +1,56 @@ +import os +import numpy as np +from ase import Atoms +from ase.io import read +from ase.optimize import BFGS, FIRE +from ase.vibrations import Vibrations +from ase.calculators.vasp import Vasp2 +from ase.build import molecule + +#from deepmd.calculator import DP + +#os.environ['ASE_VASP_COMMAND'] = 'srun -n 4 /central/groups/wag/programs/vasp.5.4.4/bin/vasp_gam' +os.environ['ASE_VASP_COMMAND'] = '/central/groups/wag/programs/vasp.5.4.4/bin/vasp_std' +os.environ['VASP_PP_PATH'] = '/central/home/tcheng/soft/vasp.5.3.5/vasp.5.3.5/potcar' +vasp_folder = 'vasp-run' + +def set_vasp_calc(): + # set up vasp calculations + vasp_calc = Vasp2(kpts=(1, 1, 1), directory=vasp_folder, pp='pbe') + vasp_calc.set( + isym=0, # Turn off kpoint symmetry reduction + encut=400, + npar=2, + nelmin=5, + ediff=1e-5, + prec='N', + nelm=60, + ismear=0, + sigma=0.1, + ivdw=12, + ispin=1, + lreal='Auto', + isif=2, + gga='PE', + ) + return vasp_calc + +atoms = read('POSCAR') +calc = set_vasp_calc() + +atoms.set_calculator(calc) +e0 = atoms.get_potential_energy() +print('e0: %.6f'%e0) +#dyn = FIRE(atoms) +dyn = BFGS(atoms) +dyn.run(fmax=0.001) +e1 = atoms.get_potential_energy() +print('e1: %.6f'%e1) +vib = Vibrations(atoms) +vib.run() +freqs = vib.get_frequencies() +o = open('freq.dat', 'w') +for i in range(6,len(freqs)): + o.write('%.4f\n'%np.real(freqs[i])) +o.close() +vib.summary() diff --git a/tools/ase/pdb2vasp.py b/tools/ase/pdb2vasp.py new file mode 100644 index 0000000..e289147 --- /dev/null +++ b/tools/ase/pdb2vasp.py @@ -0,0 +1,9 @@ +import sys +from ase.io import read, write + +if len(sys.argv) > 1: + pdbfile = sys.argv[1] + atoms = read(pdbfile) + vaspfile = pdbfile.split('.')[0] + '.vasp' + write(vaspfile, atoms, vasp5=True) + diff --git a/tools/deepmd/ase-md-cook-off.py b/tools/deepmd/ase-md-cook-off.py new file mode 100644 index 0000000..a284771 --- /dev/null +++ b/tools/deepmd/ase-md-cook-off.py @@ -0,0 +1,92 @@ +import os +from ase import Atoms +from ase.constraints import FixAtoms, FixBondLengths +from ase.md import MDLogger, Langevin +import ase.units as units +from ase.io.trajectory import Trajectory +from ase.io import write,read +from ase.io.vasp import read_vasp, write_vasp +from ase.calculators.vasp import Vasp +from ase.optimize import BFGS, FIRE +from ase.visualize import view +from ase.constraints import Hookean +from ase.neb import NEB +from ase.optimize import MDMin +from ase.optimize import BFGS +from ase.calculators.emt import EMT +from ase.md.velocitydistribution import MaxwellBoltzmannDistribution + +os.environ['VASP_COMMAND'] = 'srun -n 128 /central/home/tcheng/soft/vasp.5.4.4/vasp.5.4.4/bin/vasp_gam' +os.environ['VASP_PP_PATH'] = '/central/home/tcheng/soft/vasp.5.3.5/vasp.5.3.5/potcar' + +qmcalc = Vasp( + system = 'chenggroup', + prec = 'L', + ncore = 4, + xc = 'PBE', + ivdw = 12, + ismear = 0, # ismear = 1 + sigma = 0.1, + algo = 'Fast', + nelm = 1000, + lreal = 'Auto', + encut = 400.0, # encut + ediff = 0.1e-04, # encut + isif = 2, + isym = 0, + lwave = False, + lcharg = False, + kpts = (1,1,1), # kpoint + gamma= True, + ispin = 1, + ) + +shutil.copy("POSCAR_0", "POSCAR") + +tag = 'md' + +# first run 1 ps NVT equilibration at 300 K +atoms = read_vasp('POSCAR') +atoms.set_calculator(qmcalc) + +nvt = 1 +if nvt: + if not os.path.exists("nvt"): + os.mkdir("nvt") + os.chdir("nvt") + MaxwellBoltzmannDistribution(atoms, 300 * units.kB) + #md = nvtberendsen.NVTBerendsen(atoms, 1 * units.fs, 300, taut=0.5*1000*units.fs) + md = Langevin(atoms, 1 * units.fs, temperature=300 * units.kB, friction=0.10) + md.attach(MDLogger(md, atoms, tag+'.log', stress=True, mode='a'), interval=1) + traj = Trajectory(tag + '.traj', 'w', atoms) + md.attach(traj.write, interval=1) + md.run(800) # number of nvt steps 800 + shutil.copy("CONTCAR", "POSCAR") + os.chdir("..") + +atoms = read_vasp('POSCAR') +atoms.set_calculator(qmcalc) + +o_flist = open("flist", "w") + +for i in range(300, 900, 100): + folder = "r%04d"%i + if not os.path.exists(folder): + os.mkdir(folder) + o_flist.write("%s\n"%folder) + os.chdir(folder) + MaxwellBoltzmannDistribution(atoms, i * units.kB) + #md = NVTBerendsen(atoms, 1 * units.fs, 300, taut=0.5*1000*units.fs) + md = Langevin(atoms, 1 * units.fs, temperature=i * units.kB, friction=0.02) + md.attach(MDLogger(md, atoms, tag+'.log', stress=True, mode='a'), interval=1) + traj = Trajectory(tag + '.traj', 'w', atoms) + md.attach(traj.write, interval=1) + md.run(1000) # number of nvt steps at each temperature 1000 + + atoms = read_vasp('CONTCAR') + atoms.set_calculator(qmcalc) + os.chdir("..") + +o_flist.close() + + diff --git a/tools/dos2pt/dos2pt-input.py b/tools/dos2pt/dos2pt-input.py index 1c37038..07db766 100755 --- a/tools/dos2pt/dos2pt-input.py +++ b/tools/dos2pt/dos2pt-input.py @@ -6,12 +6,13 @@ # http://dospt.org/index.php/DoSPT def get_cell(): - f = open("POSCAR", "r") - lines = f.readlines() - f.close() cells = [] - for i in range(2,5): - cells.append(lines[i].strip().split()) + if os.path.exists('POSCAR'): + f = open("POSCAR", "r") + lines = f.readlines() + f.close() + for i in range(2,5): + cells.append(lines[i].strip().split()) return cells def get_time_step(): @@ -57,7 +58,6 @@ def get_temperature(): sys.exit(0) - f = open("inp", "r") lines = f.readlines() f.close() @@ -107,6 +107,7 @@ def get_temperature(): Pt 195.08 Cl 35.45 Fe 55.845 +B 10.81 """) o.close() diff --git a/tools/g03/g03_to_uff.py b/tools/g03/g03_to_uff.py new file mode 100644 index 0000000..1ccc78a --- /dev/null +++ b/tools/g03/g03_to_uff.py @@ -0,0 +1,202 @@ +import os, time, sys, shutil +from ase.io import read, write + +control_em_steep = """integrator = steep +nsteps = 1000 +nstcomm = 1 +nstxout = 1000 +nstvout = 0 +nstfout = 0 +nstlist = 5 +ns_type = grid +coulombtype = cut-off ;PME +rlist = 0.6 +rcoulomb = 0.6 +rvdw = 0.6 +DispCorr = EnerPres +fourierspacing = 0.12 +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +pme_order = 4 +ewald_rtol = 1e-5 +optimize_fft = yes +""" +control_em_cg = """integrator = cg +nsteps = 1000 +nstcomm = 1 +nstxout = 1000 +nstvout = 0 +nstfout = 0 +nstlist = 5 +ns_type = grid +coulombtype = cut-off ;PME +rlist = 0.6 +rcoulomb = 0.6 +rvdw = 0.6 +DispCorr = EnerPres +fourierspacing = 0.12 +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +pme_order = 4 +ewald_rtol = 1e-5 +optimize_fft = yes +""" + +control_nvt = """integrator = md +dt = 0.0010 +nsteps = 100000 +nstcomm = 1 +nstxout = 1000 +nstvout = 0 +nstfout = 0 +nstlist = 5 +ns_type = grid +coulombtype = cut-off ;PME +rlist = 0.6 +rcoulomb = 0.6 +rvdw = 0.6 +DispCorr = EnerPres +fourierspacing = 0.12 +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +pme_order = 4 +ewald_rtol = 1e-5 +optimize_fft = yes +; Berendsen temperature coupling is on in two groups +Tcoupl = v-rescale +tc_grps = system +tau_t = 0.1 +ref_t = 298.0 +; Generate velocites is on at 300 K. +gen_vel = yes +gen_temp = 298.0 +gen_seed = 94823 +""" + +def read_itp(itpfile): + parms = {} + term ='' + f = open(itpfile, 'r') + for i in f: + if i.startswith('#') or i.startswith(';'): + pass + elif len(i.strip()) < 1: + pass + elif i.startswith('['): + term = i.split()[1] + if not term in parms: + parms[term] = [] + else: + if term !='': + clear_comments = 1 + if clear_comments: + if ';' in i: + parms[term].append(i.split(';')[0].split()) + else: + parms[term].append(i.split()) + f.close() + return parms + +def write_itp(itpfile, parms): + o = open(itpfile, 'w') + ISOTIMEFORMAT='%Y-%m-%d %X' + currentTime = time.strftime( ISOTIMEFORMAT, time.localtime( time.time() ) ) + #o.write("#CREATED AT%s\n\n"%currentTime) + + sections = ['moleculetype', 'atoms', 'bonds', 'angles', 'dihedrals'] + for i in sections: + if i in parms.keys(): + o.write("[ %s ]\n"%i) + for ii in parms[i]: + line = '' + for iii in ii: + line += iii + ' ' + line += '\n' + o.write(line) + o.close() + +def get_qm_input(fname): + os.system('python ~/soft/simpy/tools/g03/getEner.py %s'%fname) + time.sleep(0.1) + +def get_uff(): + os.system('obgmx -G 12 freq.pdb > uff.log') + time.sleep(0.1) + +def convert_qm_to_pdb(cell): + atoms = read('freq.gjf') + atoms.set_cell(cell) + atoms.set_pbc(True) + + com = atoms.get_center_of_mass() + dx = [0.0, 0.0, 0.0] + for i in range(3): + dx[i] = 0.5*cell[i] - com[i] + atoms.translate(dx) + atoms.wrap() + write('freq.pdb', atoms) + time.sleep(0.1) + +def update_charge(): + shutil.copy('obgmx.itp', 'obgmx.itp.0') + charges = [] + f = open('qm_esp_charge.dat', 'r') + for i in f: + tokens = i.strip().split() + if len(tokens) >= 4: + q = float(tokens[3]) + charges.append(q) + f.close() + + itp = read_itp('obgmx.itp.0') + if 'atoms' in itp.keys(): + for i in range(len(itp['atoms'])): + itp['atoms'][i][6] = '%.6f'%charges[i] + print(itp['atoms']) + write_itp('obgmx.itp', itp) + +def run_gromacs(): + folder = '01-run-gromacs' + if not os.path.exists(folder): + os.mkdir(folder) + shutil.copy('freq.pdb', folder) + shutil.copy('obgmx.top', folder) + shutil.copy('obgmx.itp', folder) + os.chdir(folder) + + o = open('emsteep.mdp', 'w') + o.write(control_em_steep) + o.close() + + o = open('emcg.mdp', 'w') + o.write(control_em_steep) + o.close() + + o = open('equil.mdp', 'w') + o.write(control_nvt) + o.close() + + os.system('gmx grompp -f emsteep.mdp -c freq.pdb -p obgmx.top -maxwarn 1') + os.system('gmx mdrun') + + os.system('gmx grompp -f emcg.mdp -c confout.gro -p obgmx.top') + os.system('gmx mdrun') + + os.system('gmx grompp -f equil.mdp -c confout.gro -p obgmx.top') + os.system('gmx mdrun') + + os.chdir('..') + +if len(sys.argv) > 1: + fname = sys.argv[1] + cell = [13, 13, 13] + + get_qm_input(fname) + convert_qm_to_pdb(cell) + get_uff() + update_charge() + run_gromacs() + diff --git a/tools/g03/getEner.py b/tools/g03/getEner.py index df2442a..163e1a8 100644 --- a/tools/g03/getEner.py +++ b/tools/g03/getEner.py @@ -11,6 +11,7 @@ LIB = '' +print(socket.gethostname()) if socket.gethostname() == "cluster.hpc.org": LIB = "/home/chengtao/packages/simpy/simpy/lib" elif socket.gethostname() == "tao-laptop": @@ -21,6 +22,8 @@ LIB = "/net/hulk/home6/chengtao/soft/simpy/lib" elif socket.gethostname() == "giant12": LIB = "/net/hulk/home6/chengtao/soft/simpy/lib" +elif socket.gethostname() == "tao-Precision-Tower-3420-ubuntu": + LIB = "/home/tao/soft/simpy/lib" sys.path.insert(0 , LIB) @@ -31,7 +34,7 @@ def main(): """get qm info """ if len(sys.argv) < 2: - print "g03.py logfile" + print("g03.py logfile") else: for i in sys.argv[1:]: geo = i.split(".")[0] @@ -46,8 +49,13 @@ def main(): o.write("%-15s HF %.8f\n"%(geo, hf)) o.write("%-15s ZPE %.8f\n"%(geo, zpe)) o.close() - charges = b.getCharge() - o = open("qm_charge.dat", "w") + charges = b.getMullikenCharge() + o = open("qm_mulliken_charge.dat", "w") + for j in charges: + o.write("%-15s%6s%6s%12s # %s\n"%( geo, "1", j[0], j[2], j[1])) + o.close() + charges = b.getESPCharge() + o = open("qm_esp_charge.dat", "w") for j in charges: o.write("%-15s%6s%6s%12s # %s\n"%( geo, "1", j[0], j[2], j[1])) o.close() @@ -65,7 +73,7 @@ def main(): toGjf(c, "freq.gjf") else: runfile = os.path.join(os.getcwd(), i) - print "Warning: unfinished calculation!: %s"%runfile + print("Warning: unfinished calculation!: %s"%runfile) method = " ".join([j.strip() for j in c.methods]) tokens = method.strip().split() for n in range(len(tokens)): diff --git a/tools/gromacs/2pt/2pt.mdp b/tools/gromacs/2pt/2pt.mdp new file mode 100644 index 0000000..a26a30a --- /dev/null +++ b/tools/gromacs/2pt/2pt.mdp @@ -0,0 +1,35 @@ +integrator = md +dt = 0.001 +nsteps = 20000 + +nstxout = 4 +nstvout = 4 +nstlist = 5 + +cutoff-scheme = Verlet +pbc = xyz + +coulombtype = PME +rcoulomb = 1.2 +ewald-rtol = 1.0e-5 +fourierspacing = 0.06 +pme-order = 8 +vdwtype = Cut-off +rvdw = 1.2 +DispCorr = EnerPres + +tcoupl = V-rescale +tc-grps = System +tau-t = 0.1 +ref-t = 300.0 + +compressibility = 4.5e-5 +; refcoord_scaling = com + +gen-vel = yes +gen-temp = 300 +gen-seed = -1 + +constraints = none + + diff --git a/tools/gromacs/2pt/conf.gro b/tools/gromacs/2pt/conf.gro new file mode 100644 index 0000000..c23533e --- /dev/null +++ b/tools/gromacs/2pt/conf.gro @@ -0,0 +1,1411 @@ +simbox + 1408 + 1ethan C3H 1 2.640 3.026 0.710 -0.4626 -0.2143 -0.0416 + 1ethan C3H 2 2.638 2.941 0.834 -0.7201 -0.8664 0.0068 + 1ethan H 3 2.720 3.099 0.704 -1.9162 1.4519 0.5104 + 1ethan H 4 2.641 2.965 0.619 -1.4371 0.1229 -0.2828 + 1ethan H 5 2.541 3.070 0.697 0.3340 1.6182 -0.0673 + 1ethan H 6 2.728 2.879 0.839 -0.2173 -0.6426 -4.2500 + 1ethan H 7 2.551 2.878 0.815 -2.6249 0.7731 3.0642 + 1ethan H 8 2.638 3.004 0.922 -0.1762 0.1183 -0.6956 + 2ethan C3H 9 0.682 1.089 3.121 -0.8595 -0.3071 0.0124 + 2ethan C3H 10 0.835 1.117 3.154 0.5682 -0.3965 0.8497 + 2ethan H 11 0.676 1.044 3.021 2.5974 -0.9377 0.0155 + 2ethan H 12 0.653 1.016 3.196 1.2124 -1.0416 0.1227 + 2ethan H 13 0.616 1.176 3.127 0.9199 1.0060 0.8077 + 2ethan H 14 0.905 1.035 3.139 1.0337 -0.3102 2.4857 + 2ethan H 15 0.845 1.140 3.260 1.9173 -0.5751 0.7711 + 2ethan H 16 0.878 1.199 3.097 -0.8151 1.2218 2.0455 + 3ethan C3H 17 1.246 2.305 0.516 0.0052 -0.4673 0.0343 + 3ethan C3H 18 1.201 2.211 0.401 0.0321 -0.0133 0.1180 + 3ethan H 19 1.187 2.397 0.509 0.0371 -0.5675 -1.9240 + 3ethan H 20 1.215 2.268 0.613 -2.1814 -1.6381 -1.0701 + 3ethan H 21 1.345 2.344 0.493 -1.0429 0.3355 -3.5599 + 3ethan H 22 1.259 2.119 0.409 0.4152 0.2710 0.6239 + 3ethan H 23 1.223 2.264 0.308 0.1941 0.4824 0.4392 + 3ethan H 24 1.093 2.201 0.404 -0.4455 2.5292 -3.8495 + 4ethan C3H 25 0.573 0.721 1.541 -0.4012 -0.2991 -0.8206 + 4ethan C3H 26 0.701 0.784 1.491 -0.0986 -0.2049 -0.1662 + 4ethan H 27 0.523 0.769 1.625 2.5310 -0.0199 0.8552 + 4ethan H 28 0.504 0.712 1.458 0.6705 1.8428 -1.9614 + 4ethan H 29 0.594 0.620 1.579 1.7398 0.3525 -0.1722 + 4ethan H 30 0.787 0.721 1.469 -0.3198 -0.9521 1.0417 + 4ethan H 31 0.741 0.856 1.562 -0.7287 0.2665 -0.2917 + 4ethan H 32 0.683 0.847 1.404 -1.7760 -0.0305 0.2856 + 5ethan C3H 33 2.073 1.967 0.270 -0.0204 0.4553 1.2319 + 5ethan C3H 34 2.195 1.923 0.202 -0.3009 -0.1179 -0.0039 + 5ethan H 35 2.095 1.977 0.376 1.5346 1.0654 0.8576 + 5ethan H 36 2.038 2.067 0.244 -1.9430 -0.5084 -0.0288 + 5ethan H 37 1.988 1.898 0.268 -0.0746 0.5455 0.3481 + 5ethan H 38 2.281 1.990 0.207 0.4123 -0.8996 -1.4989 + 5ethan H 39 2.175 1.918 0.095 -0.4609 -3.1452 0.1292 + 5ethan H 40 2.230 1.827 0.239 0.4957 -0.3549 -1.3320 + 6ethan C3H 41 0.908 1.961 1.581 -0.1163 0.5331 0.1434 + 6ethan C3H 42 0.935 1.967 1.728 0.2346 -0.1903 -0.0688 + 6ethan H 43 0.846 1.882 1.539 -1.7671 1.2916 1.1250 + 6ethan H 44 0.845 2.044 1.550 -3.0864 -2.3650 -1.8646 + 6ethan H 45 0.999 1.969 1.521 -0.0558 0.8818 0.2770 + 6ethan H 46 0.980 1.872 1.757 -2.3790 -0.9580 1.5586 + 6ethan H 47 0.844 1.985 1.784 -1.8699 2.3093 -4.0316 + 6ethan H 48 0.996 2.056 1.749 0.7055 0.0079 -2.1379 + 7ethan C3H 49 1.314 0.617 1.524 -0.3261 -0.1382 0.2567 + 7ethan C3H 50 1.327 0.605 1.370 0.5054 -0.2906 0.5466 + 7ethan H 51 1.304 0.517 1.567 -0.5175 -0.4561 -0.5195 + 7ethan H 52 1.406 0.666 1.555 -0.6468 1.7991 -1.7548 + 7ethan H 53 1.237 0.688 1.554 -0.1783 1.4475 -2.9157 + 7ethan H 54 1.418 0.549 1.347 0.5515 -0.1248 0.3350 + 7ethan H 55 1.333 0.699 1.316 1.2002 -0.8582 -0.3760 + 7ethan H 56 1.232 0.563 1.337 -0.4036 1.1102 1.3252 + 8ethan C3H 57 2.918 1.134 1.745 -0.4964 0.5507 0.6278 + 8ethan C3H 58 3.010 1.087 1.853 0.3330 -0.7996 0.3255 + 8ethan H 59 2.824 1.079 1.751 -0.0956 -0.2820 -0.6280 + 8ethan H 60 2.889 1.238 1.751 3.3032 1.8113 -1.0541 + 8ethan H 61 2.964 1.130 1.646 -2.1079 -0.6813 -0.0928 + 8ethan H 62 2.994 1.110 1.959 3.0226 0.4497 0.5025 + 8ethan H 63 3.106 1.131 1.827 -0.5932 0.4610 -1.0284 + 8ethan H 64 3.022 0.979 1.849 -1.4457 -0.9755 -0.8586 + 9ethan C3H 65 1.082 3.098 1.551 0.2001 -0.7999 0.0451 + 9ethan C3H 66 1.177 3.119 1.438 0.0941 0.5960 0.3308 + 9ethan H 67 0.986 3.055 1.524 -0.1798 0.7838 -1.1829 + 9ethan H 68 1.135 3.054 1.636 2.2962 1.5714 0.0281 + 9ethan H 69 1.063 3.201 1.581 -2.4456 -1.5828 1.1585 + 9ethan H 70 1.257 3.187 1.465 1.4889 -1.6518 2.1017 + 9ethan H 71 1.133 3.165 1.350 -2.4413 -1.7650 0.2870 + 9ethan H 72 1.230 3.027 1.410 1.1769 1.3243 -0.0385 + 10ethan C3H 73 2.865 0.415 0.785 0.4492 0.3418 0.1825 + 10ethan C3H 74 2.780 0.526 0.711 -0.6457 -0.0410 0.0868 + 10ethan H 75 2.845 0.314 0.752 0.8607 -0.7601 3.1089 + 10ethan H 76 2.972 0.427 0.769 0.0115 3.1977 -0.8485 + 10ethan H 77 2.839 0.417 0.892 -0.3339 -1.3393 0.0414 + 10ethan H 78 2.679 0.531 0.752 0.2072 1.2545 2.1365 + 10ethan H 79 2.778 0.496 0.606 -1.6019 3.0742 -0.8439 + 10ethan H 80 2.830 0.623 0.720 0.4209 -0.4379 -1.3578 + 11ethan C3H 81 2.341 2.568 2.649 0.2354 -0.3055 -0.2514 + 11ethan C3H 82 2.340 2.719 2.628 0.0237 0.5807 0.1818 + 11ethan H 83 2.303 2.537 2.746 -0.1981 1.3530 0.1212 + 11ethan H 84 2.281 2.517 2.573 0.3092 -0.0038 -0.5119 + 11ethan H 85 2.439 2.524 2.631 0.0516 -0.5183 -0.7490 + 11ethan H 86 2.375 2.764 2.535 0.2006 1.6358 0.7521 + 11ethan H 87 2.384 2.778 2.708 -0.4475 -0.7587 1.4493 + 11ethan H 88 2.237 2.754 2.618 -0.1365 0.1232 0.2109 + 12ethan C3H 89 1.885 2.991 0.664 -0.3995 0.3646 0.0264 + 12ethan C3H 90 1.797 2.944 0.781 -0.3189 0.1496 0.1999 + 12ethan H 91 1.861 3.083 0.611 -1.3162 -0.5076 -1.1136 + 12ethan H 92 1.986 2.997 0.703 -0.5541 1.8755 0.2283 + 12ethan H 93 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35.3931580 6.81125355 7.05966377 21.5222054 + 19.996000000000002 35.1673508 6.73565149 6.91447496 21.5172215 + 20.000000000000000 52.2887993 7.33482742 7.45386171 37.5000877 diff --git a/tools/gromacs/2pt/entropy b/tools/gromacs/2pt/entropy new file mode 100644 index 0000000..428718b --- /dev/null +++ b/tools/gromacs/2pt/entropy @@ -0,0 +1,180 @@ + # Group; Entropies in eV/K [trans, rot, vib]; Total entropy in eV/K; Total entropy in J/K + 1 1.35472141E-03 1.09293147E-03 1.09710564E-04 2.55736345E-03 2.46752071E+02 + 2 1.46432809E-03 7.67745811E-04 9.71637932E-05 2.32923769E-03 2.24740925E+02 + 3 1.43251017E-03 7.94208387E-04 9.59544259E-05 2.32267298E-03 2.24107516E+02 + 4 1.32895169E-03 5.84257324E-04 9.36800476E-05 2.00688906E-03 1.93638504E+02 + 5 1.32983640E-03 7.63579144E-04 1.22016539E-04 2.21543208E-03 2.13760174E+02 + 6 1.62775189E-03 6.24028222E-04 1.02893308E-04 2.35467342E-03 2.27195139E+02 + 7 1.54647769E-03 7.26854581E-04 1.13957080E-04 2.38728935E-03 2.30342149E+02 + 8 1.40906115E-03 5.73590384E-04 1.05517774E-04 2.08816931E-03 2.01480984E+02 + 9 1.35460146E-03 6.63827873E-04 1.12530791E-04 2.13096013E-03 2.05609737E+02 + 10 1.43114928E-03 6.71371227E-04 7.94962059E-05 2.18201671E-03 2.10536028E+02 + 11 1.61247653E-03 1.04967591E-03 1.34546186E-04 2.79669863E-03 2.69844781E+02 + 12 1.26622217E-03 6.86382584E-04 1.09990730E-04 2.06259549E-03 1.99013445E+02 + 13 1.41471007E-03 1.24169678E-03 3.11698264E-04 2.96810512E-03 2.86383262E+02 + 14 1.34915823E-03 7.99901367E-04 1.05345731E-04 2.25440533E-03 2.17520582E+02 + 15 1.27600847E-03 8.65937681E-04 7.86210427E-05 2.22056719E-03 2.14255645E+02 + 16 1.21421415E-03 7.54264829E-04 1.16245117E-04 2.08472410E-03 2.01148565E+02 + 17 1.42663980E-03 7.72576816E-04 1.17736421E-04 2.31695303E-03 2.23555616E+02 + 18 1.35389589E-03 7.26615732E-04 1.20492687E-04 2.20100431E-03 2.12368083E+02 + 19 1.54779905E-03 7.02523146E-04 1.24242150E-04 2.37456435E-03 2.29114353E+02 + 20 1.55186377E-03 8.09029971E-04 9.97671365E-05 2.46066088E-03 2.37421540E+02 + 21 1.48744090E-03 7.40765973E-04 5.87679740E-05 2.28697485E-03 2.20663114E+02 + 22 1.63461196E-03 8.08231414E-04 1.10766848E-04 2.55361022E-03 2.46389934E+02 + 23 1.26809816E-03 4.61910611E-04 8.24337457E-05 1.81244251E-03 1.74876960E+02 + 24 1.63178079E-03 7.81261777E-04 1.04240906E-04 2.51728347E-03 2.42884879E+02 + 25 1.34448782E-03 5.43499814E-04 6.48215235E-05 1.95280916E-03 1.88420502E+02 + 26 1.37211019E-03 7.82446492E-04 9.62124458E-05 2.25076913E-03 2.17169736E+02 + 27 1.19182161E-03 6.74627809E-04 9.27238471E-05 1.95917326E-03 1.89034555E+02 + 28 1.59339190E-03 8.03554429E-04 9.46732906E-05 2.49161962E-03 2.40408653E+02 + 29 1.52288510E-03 7.60689828E-04 8.82596355E-05 2.37183456E-03 2.28850964E+02 + 30 1.45237368E-03 8.03427802E-04 1.69459097E-04 2.42526058E-03 2.34005875E+02 + 31 1.20131460E-03 7.72128301E-04 1.30625335E-04 2.10406824E-03 2.03015022E+02 + 32 1.49394159E-03 1.00464533E-03 9.80038019E-05 2.59659073E-03 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1.47482922E-03 5.13151539E-04 9.40740505E-05 2.08205481E-03 2.00891014E+02 + 108 1.17609706E-03 6.35467305E-04 1.13532421E-04 1.92509679E-03 1.85746621E+02 + 109 1.65421467E-03 6.79977897E-04 8.29956396E-05 2.41718821E-03 2.33226997E+02 + 110 1.48733765E-03 9.07382550E-04 1.00975256E-04 2.49569546E-03 2.40801918E+02 + 111 1.55204989E-03 8.60311772E-04 1.47598310E-04 2.55995997E-03 2.47002602E+02 + 112 1.53196601E-03 6.52414760E-04 7.77052056E-05 2.26208597E-03 2.18261663E+02 + 113 1.27785885E-03 9.61029616E-04 8.59845815E-05 2.32487305E-03 2.24319793E+02 + 114 1.59447865E-03 7.40628420E-04 9.04556235E-05 2.42556269E-03 2.34035025E+02 + 115 1.43801785E-03 7.02122009E-04 1.05541537E-04 2.24568139E-03 2.16678836E+02 + 116 1.85455394E-03 1.27707911E-03 1.62899730E-04 3.29453278E-03 3.17879255E+02 + 117 1.21115034E-03 8.78438379E-04 7.17615237E-05 2.16135024E-03 2.08541985E+02 + 118 1.36383775E-03 7.23215296E-04 7.02110024E-05 2.15726405E-03 2.08147721E+02 + 119 1.19567121E-03 7.27999717E-04 1.19360318E-04 2.04303124E-03 1.97125751E+02 + 120 1.53130824E-03 8.40578167E-04 1.12718562E-04 2.48460497E-03 2.39731831E+02 + 121 1.49079226E-03 6.63871369E-04 9.11670551E-05 2.24583068E-03 2.16693240E+02 + 122 1.47041942E-03 7.62499821E-04 9.91638499E-05 2.33208309E-03 2.25015468E+02 + 123 1.50941163E-03 6.30962527E-04 7.94571645E-05 2.21983132E-03 2.14184643E+02 + 124 1.42285676E-03 7.39697496E-04 1.39171903E-04 2.30172616E-03 2.22086422E+02 + 125 1.67309747E-03 9.79356032E-04 8.61163039E-05 2.73856980E-03 2.64236111E+02 + 126 1.47553192E-03 9.85723515E-04 9.35276131E-05 2.55478305E-03 2.46503096E+02 + 127 1.53421631E-03 5.75295354E-04 8.60746839E-05 2.19558635E-03 2.11845321E+02 + 128 1.33175500E-03 5.94206979E-04 7.27633313E-05 1.99872531E-03 1.92850809E+02 + 129 1.48161753E-03 1.03919497E-03 1.72481405E-04 2.69329390E-03 2.59867579E+02 + 130 1.37493963E-03 5.77164456E-04 1.42659464E-04 2.09476355E-03 2.02117241E+02 + 131 1.32671968E-03 9.68597659E-04 1.16333268E-04 2.41165060E-03 2.32692690E+02 + 132 1.54462786E-03 1.07719582E-03 1.32738044E-04 2.75456172E-03 2.65779122E+02 + 133 1.45345093E-03 6.89522591E-04 7.35784651E-05 2.21655199E-03 2.13868230E+02 + 134 1.52623977E-03 5.80788307E-04 7.49150904E-05 2.18194317E-03 2.10528932E+02 + 135 1.41691320E-03 5.99095885E-04 1.06843801E-04 2.12285288E-03 2.04827494E+02 + 136 1.45755858E-03 7.54405746E-04 1.62310225E-04 2.37427455E-03 2.29086391E+02 + 137 1.23913608E-03 7.45868395E-04 8.03911775E-05 2.06539566E-03 1.99283624E+02 + 138 1.28971107E-03 7.75422043E-04 1.11258579E-04 2.17639169E-03 2.09993287E+02 + 139 1.51973296E-03 8.59068859E-04 9.29527540E-05 2.47175457E-03 2.38491936E+02 + 140 1.26950406E-03 7.74443688E-04 1.01566754E-04 2.14551450E-03 2.07014043E+02 + 141 1.49304949E-03 9.55623624E-04 1.46505956E-04 2.59517907E-03 2.50400783E+02 + 142 1.62965127E-03 6.91266671E-04 6.75346626E-05 2.38845261E-03 2.30454388E+02 + 143 1.37720278E-03 6.15506855E-04 8.74554732E-05 2.08016511E-03 2.00708682E+02 + 144 1.33227882E-03 7.86352206E-04 1.05599173E-04 2.22423020E-03 2.14609077E+02 + 145 1.34456476E-03 6.33298839E-04 7.63802570E-05 2.05424385E-03 1.98207621E+02 + 146 1.47471372E-03 6.29146960E-04 1.00631618E-04 2.20449230E-03 2.12704628E+02 + 147 1.33297810E-03 9.80694526E-04 1.21582157E-04 2.43525479E-03 2.34970185E+02 + 148 1.50057238E-03 8.83754309E-04 9.88902301E-05 2.48321691E-03 2.39597902E+02 + 149 1.61312705E-03 1.00764940E-03 7.44009121E-05 2.69517736E-03 2.60049309E+02 + 150 1.33160405E-03 7.55575535E-04 9.52523782E-05 2.18243197E-03 2.10576095E+02 + 151 1.55874861E-03 7.28444159E-04 1.32874925E-04 2.42006770E-03 2.33504830E+02 + 152 1.49569822E-03 1.15967860E-03 1.05786968E-04 2.76116379E-03 2.66416135E+02 + 153 1.60532878E-03 6.47116195E-04 1.06914521E-04 2.35935950E-03 2.27647284E+02 + 154 1.22846428E-03 1.08232622E-03 8.13535389E-05 2.39214404E-03 2.30810563E+02 + 155 1.56697650E-03 8.73255454E-04 1.70163428E-04 2.61039538E-03 2.51868958E+02 + 156 1.31156571E-03 7.58139290E-04 1.06465842E-04 2.17617084E-03 2.09971978E+02 + 157 1.26415174E-03 7.66517425E-04 8.15464305E-05 2.11221560E-03 2.03801135E+02 + 158 1.50082963E-03 9.72778360E-04 1.18755239E-04 2.59236323E-03 2.50129091E+02 + 159 1.10154712E-03 6.87706936E-04 8.61553290E-05 1.87540939E-03 1.80952438E+02 + 160 1.38596500E-03 6.74922681E-04 9.37252370E-05 2.15461291E-03 2.07891921E+02 + 161 1.62561538E-03 6.59792898E-04 8.46211656E-05 2.37002944E-03 2.28676793E+02 + 162 1.45327475E-03 7.80207155E-04 1.32853604E-04 2.36633551E-03 2.28320378E+02 + 163 1.74968257E-03 9.19875088E-04 8.46617076E-05 2.75421937E-03 2.65746089E+02 + 164 1.31172355E-03 6.86325419E-04 1.31492091E-04 2.12954106E-03 2.05472815E+02 + 165 1.49375428E-03 7.55901079E-04 9.13799797E-05 2.34103534E-03 2.25879243E+02 + 166 1.43825786E-03 1.17888335E-03 1.37700802E-04 2.75484201E-03 2.65806165E+02 + 167 1.23852038E-03 6.05281973E-04 9.31600744E-05 1.93696242E-03 1.86891500E+02 + 168 1.31889905E-03 9.47454081E-04 1.07465636E-04 2.37381877E-03 2.29042414E+02 + 169 1.40298345E-03 7.24932238E-04 8.21308197E-05 2.21004651E-03 2.13240536E+02 + 170 1.23768882E-03 6.31050744E-04 1.26265488E-04 1.99500506E-03 1.92491853E+02 + 171 1.49495286E-03 7.16506985E-04 8.32279599E-05 2.29468780E-03 2.21407312E+02 + 172 1.36050097E-03 8.62863783E-04 6.99036198E-05 2.29326837E-03 2.21270356E+02 + 173 1.55644704E-03 8.08903739E-04 1.19818250E-04 2.48516902E-03 2.39786255E+02 + 174 1.36405260E-03 7.06161222E-04 9.15792036E-05 2.16179302E-03 2.08584707E+02 + 175 1.37480014E-03 8.41890526E-04 1.41623580E-04 2.35831425E-03 2.27546431E+02 + 176 1.28352651E-03 5.26847929E-04 6.66773981E-05 1.87705184E-03 1.81110913E+02 + + # Supergroup; Entropies in eV/K [trans, rot, vib]; Total entropy in eV/K; Total entropy in J/K + 1 1.72584589E-01 1.34245348E-01 1.82804948E-02 3.25110432E-01 3.13688978E+04 diff --git a/tools/gromacs/2pt/entropy1PT b/tools/gromacs/2pt/entropy1PT new file mode 100644 index 0000000..3296a6d --- /dev/null +++ b/tools/gromacs/2pt/entropy1PT @@ -0,0 +1,180 @@ + # Group; Entropies in eV/K [trans, rot, vib]; Total entropy in eV/K; Total entropy in J/K + 1 1.28723040E-03 1.10438741E-03 1.09710564E-04 2.50132837E-03 2.41345421E+02 + 2 1.38257332E-03 7.73879819E-04 9.71637932E-05 2.25361693E-03 2.17444511E+02 + 3 1.35169049E-03 7.95071994E-04 9.59544259E-05 2.24271691E-03 2.16392802E+02 + 4 1.25518091E-03 6.61917393E-04 9.36800476E-05 2.01077835E-03 1.94013770E+02 + 5 1.29860073E-03 8.69703198E-04 1.22016539E-04 2.29032046E-03 2.20985922E+02 + 6 1.54422425E-03 6.61299154E-04 1.02893308E-04 2.30841671E-03 2.22731973E+02 + 7 1.47742300E-03 8.16612481E-04 1.13957080E-04 2.40799256E-03 2.32339737E+02 + 8 1.34519712E-03 6.41549080E-04 1.05517774E-04 2.09226397E-03 2.01876065E+02 + 9 1.31800295E-03 6.67299422E-04 1.12530791E-04 2.09783316E-03 2.02413418E+02 + 10 1.34693733E-03 7.77036483E-04 7.94962059E-05 2.20347002E-03 2.12605992E+02 + 11 1.54598216E-03 1.14413796E-03 1.34546186E-04 2.82466631E-03 2.72543296E+02 + 12 1.19677786E-03 6.93500360E-04 1.09990730E-04 2.00026895E-03 1.92999750E+02 + 13 1.34956146E-03 1.25443298E-03 3.11698264E-04 2.91569271E-03 2.81326151E+02 + 14 1.35452504E-03 9.33990508E-04 1.05345731E-04 2.39386128E-03 2.30976254E+02 + 15 1.21084457E-03 1.01619549E-03 7.86210427E-05 2.30566110E-03 2.22466092E+02 + 16 1.13907728E-03 8.28150719E-04 1.16245117E-04 2.08347312E-03 2.01027863E+02 + 17 1.34402162E-03 8.42450007E-04 1.17736421E-04 2.30420805E-03 2.22325892E+02 + 18 1.28083559E-03 8.69000695E-04 1.20492687E-04 2.27032897E-03 2.19057005E+02 + 19 1.48434620E-03 7.48710906E-04 1.24242150E-04 2.35729926E-03 2.27448498E+02 + 20 1.46665211E-03 8.12707802E-04 9.97671365E-05 2.37912705E-03 2.29554594E+02 + 21 1.41188325E-03 7.45192870E-04 5.87679740E-05 2.21584410E-03 2.13799928E+02 + 22 1.59563979E-03 9.62006496E-04 1.10766848E-04 2.66841314E-03 2.57466912E+02 + 23 1.21248262E-03 4.90751207E-04 8.24337457E-05 1.78566757E-03 1.72293528E+02 + 24 1.53407209E-03 8.19446928E-04 1.04240906E-04 2.45775992E-03 2.37141636E+02 + 25 1.31809438E-03 6.09316468E-04 6.48215235E-05 1.99223237E-03 1.92224325E+02 + 26 1.31105746E-03 8.67627702E-04 9.62124458E-05 2.27489760E-03 2.19497818E+02 + 27 1.16228415E-03 7.12151655E-04 9.27238471E-05 1.96715965E-03 1.89805136E+02 + 28 1.54538128E-03 8.36788952E-04 9.46732906E-05 2.47684353E-03 2.38982954E+02 + 29 1.46448821E-03 8.02216527E-04 8.82596355E-05 2.35496437E-03 2.27223212E+02 + 30 1.38078427E-03 8.96983362E-04 1.69459097E-04 2.44722673E-03 2.36125320E+02 + 31 1.13952426E-03 9.13487369E-04 1.30625335E-04 2.18363696E-03 2.10692361E+02 + 32 1.41235943E-03 1.02123952E-03 9.80038019E-05 2.53160275E-03 2.44266501E+02 + 33 1.23648330E-03 8.21942781E-04 8.81038366E-05 2.14652992E-03 2.07112018E+02 + 34 1.32195974E-03 7.47273654E-04 9.34236016E-05 2.16265700E-03 2.08668070E+02 + 35 1.32040427E-03 6.39079437E-04 8.91147718E-05 2.04859847E-03 1.97662916E+02 + 36 1.34274962E-03 7.19600296E-04 1.23781534E-04 2.18613145E-03 2.10933046E+02 + 37 1.35686118E-03 1.05323092E-03 1.00889282E-04 2.51098138E-03 2.42276809E+02 + 38 1.21382576E-03 4.36483231E-04 7.55122076E-05 1.72582120E-03 1.66519138E+02 + 39 1.30127103E-03 7.01705134E-04 9.35236182E-05 2.09649978E-03 2.02284765E+02 + 40 1.34439232E-03 7.28783756E-04 7.40778744E-05 2.14725395E-03 2.07181877E+02 + 41 1.21858878E-03 6.99666800E-04 1.08354334E-04 2.02660991E-03 1.95541308E+02 + 42 1.24898505E-03 5.60017821E-04 8.23265135E-05 1.89132938E-03 1.82488509E+02 + 43 1.65368468E-03 8.98162036E-04 1.17120320E-04 2.66896703E-03 2.57520355E+02 + 44 1.46014388E-03 7.40443587E-04 8.53405738E-05 2.28592805E-03 2.20562111E+02 + 45 1.34410298E-03 9.82603556E-04 1.05313053E-04 2.43201959E-03 2.34658031E+02 + 46 1.38497869E-03 6.21116833E-04 1.36385401E-04 2.14248092E-03 2.06721343E+02 + 47 1.55728902E-03 9.22164652E-04 7.30360379E-05 2.55248971E-03 2.46281819E+02 + 48 1.48472381E-03 9.81024532E-04 2.90889009E-04 2.75663735E-03 2.65979392E+02 + 49 1.52767681E-03 9.11752643E-04 1.06211356E-04 2.54564081E-03 2.45620991E+02 + 50 1.48103683E-03 8.84910470E-04 7.71138496E-05 2.44306115E-03 2.35723397E+02 + 51 1.22138843E-03 8.65225519E-04 8.58433609E-05 2.17245730E-03 2.09613671E+02 + 52 1.34461356E-03 8.57467560E-04 9.06693647E-05 2.29275049E-03 2.21220387E+02 + 53 1.82100340E-03 7.81318135E-04 1.24977410E-04 2.72729894E-03 2.63148620E+02 + 54 1.60193733E-03 8.89546594E-04 1.00216845E-04 2.59170077E-03 2.50065173E+02 + 55 1.15557393E-03 7.06676421E-04 1.06742976E-04 1.96899332E-03 1.89982062E+02 + 56 1.51755069E-03 6.99416157E-04 8.27575277E-05 2.29972438E-03 2.21893276E+02 + 57 1.34692496E-03 6.19787255E-04 6.15718978E-05 2.02828411E-03 1.95702846E+02 + 58 1.29374212E-03 1.01374828E-03 8.16354390E-05 2.38912584E-03 2.30519346E+02 + 59 1.57599063E-03 7.30157202E-04 9.99648518E-05 2.40611269E-03 2.32158354E+02 + 60 1.49105676E-03 6.65123857E-04 1.10311903E-04 2.26649252E-03 2.18686838E+02 + 61 1.17950857E-03 8.05802757E-04 9.16535836E-05 2.07696491E-03 2.00399905E+02 + 62 1.16227944E-03 7.28398493E-04 7.72844709E-05 1.96796241E-03 1.89882592E+02 + 63 1.40664153E-03 7.57029135E-04 1.04178650E-04 2.26784932E-03 2.18817751E+02 + 64 1.31553549E-03 7.50472365E-04 1.04910235E-04 2.17091809E-03 2.09465157E+02 + 65 1.51377981E-03 7.42047018E-04 8.25485468E-05 2.33837538E-03 2.25622591E+02 + 66 1.57280811E-03 1.13706191E-03 9.04500328E-05 2.80032005E-03 2.70194201E+02 + 67 1.17841537E-03 6.31247523E-04 1.18001329E-04 1.92766422E-03 1.85994345E+02 + 68 1.86147027E-03 1.30595268E-03 1.42624636E-04 3.31004759E-03 3.19376230E+02 + 69 1.38969811E-03 8.29320431E-04 1.14445182E-04 2.33346373E-03 2.25148681E+02 + 70 1.26927553E-03 7.80555295E-04 9.15640897E-05 2.14139491E-03 2.06616557E+02 + 71 1.28300087E-03 6.00954500E-04 9.55352344E-05 1.97949061E-03 1.90994912E+02 + 72 1.28956086E-03 1.08338822E-03 1.02454563E-04 2.47540364E-03 2.38844024E+02 + 73 1.53292257E-03 6.41595484E-04 1.17374385E-04 2.29189243E-03 2.21137596E+02 + 74 1.24311444E-03 8.77936828E-04 9.77024524E-05 2.21875372E-03 2.14080668E+02 + 75 1.47690198E-03 6.08610108E-04 1.08269956E-04 2.19378205E-03 2.11671229E+02 + 76 1.34699597E-03 7.61818374E-04 1.55210085E-04 2.26402442E-03 2.18448698E+02 + 77 1.14099952E-03 5.49640554E-04 1.10036860E-04 1.80067693E-03 1.73741735E+02 + 78 1.55694047E-03 1.15302184E-03 9.94054608E-05 2.80936777E-03 2.71067187E+02 + 79 1.57161719E-03 6.23119191E-04 1.07012459E-04 2.30174884E-03 2.22088610E+02 + 80 1.22363194E-03 5.52368808E-04 8.76072848E-05 1.86360803E-03 1.79813761E+02 + 81 1.44426899E-03 7.97829035E-04 1.27561330E-04 2.36965935E-03 2.28641085E+02 + 82 1.50920179E-03 1.06754123E-03 8.38032410E-05 2.66054626E-03 2.56707861E+02 + 83 1.63611632E-03 9.83589169E-04 8.83338004E-05 2.70803929E-03 2.61290317E+02 + 84 1.47071413E-03 8.84463186E-04 9.28450246E-05 2.44802234E-03 2.36202086E+02 + 85 1.44353694E-03 6.07095517E-04 7.77311881E-05 2.12836364E-03 2.05359210E+02 + 86 1.43322924E-03 9.78853544E-04 9.53356585E-05 2.50741844E-03 2.41933032E+02 + 87 1.23559419E-03 5.21033887E-04 6.67974913E-05 1.82342557E-03 1.75936681E+02 + 88 1.46204496E-03 1.11808143E-03 9.93776949E-05 2.67950409E-03 2.58537043E+02 + 89 1.20872507E-03 8.79708148E-04 1.04695053E-04 2.19312827E-03 2.11608148E+02 + 90 1.16441153E-03 7.29484025E-04 1.03067914E-04 1.99696347E-03 1.92680815E+02 + 91 1.03588437E-03 7.85853972E-04 9.91705263E-05 1.92090887E-03 1.85342542E+02 + 92 1.24081121E-03 8.36292576E-04 8.00616224E-05 2.15716540E-03 2.08138203E+02 + 93 1.71575136E-03 7.60434942E-04 1.01340155E-04 2.57752646E-03 2.48697538E+02 + 94 1.30597355E-03 1.01178225E-03 1.62572117E-04 2.48032791E-03 2.39319151E+02 + 95 1.57160054E-03 8.75211482E-04 8.35125772E-05 2.53032460E-03 2.44143177E+02 + 96 1.45593721E-03 6.89279699E-04 9.75105888E-05 2.24272750E-03 2.16393824E+02 + 97 1.31173070E-03 7.23341065E-04 9.93425799E-05 2.13441434E-03 2.05943023E+02 + 98 1.53927007E-03 9.32621423E-04 1.28894234E-04 2.60078573E-03 2.50941753E+02 + 99 1.22544988E-03 7.22150474E-04 6.56996256E-05 2.01329998E-03 1.94257073E+02 + 100 1.36097023E-03 8.29899263E-04 1.22182865E-04 2.31305235E-03 2.23179251E+02 + 101 1.23045748E-03 6.48497775E-04 8.13609441E-05 1.96031620E-03 1.89144833E+02 + 102 1.53569254E-03 8.20313992E-04 1.20147227E-04 2.47615375E-03 2.38916400E+02 + 103 1.22729094E-03 6.54620316E-04 9.01562318E-05 1.97206749E-03 1.90278678E+02 + 104 1.52347195E-03 8.80889427E-04 9.20246280E-05 2.49638600E-03 2.40868547E+02 + 105 1.20608580E-03 5.77346124E-04 8.74343553E-05 1.87086628E-03 1.80514088E+02 + 106 1.27202986E-03 6.75907935E-04 6.96430643E-05 2.01758086E-03 1.94670122E+02 + 107 1.40475743E-03 5.62757379E-04 9.40740505E-05 2.06158886E-03 1.98916318E+02 + 108 1.12645675E-03 6.35362893E-04 1.13532421E-04 1.87535207E-03 1.80946907E+02 + 109 1.62078199E-03 7.87612439E-04 8.29956396E-05 2.49139007E-03 2.40386505E+02 + 110 1.44144368E-03 1.04070551E-03 1.00975256E-04 2.58312445E-03 2.49237670E+02 + 111 1.48711474E-03 1.03220055E-03 1.47598310E-04 2.66691360E-03 2.57322226E+02 + 112 1.44942557E-03 7.38456017E-04 7.77052056E-05 2.26558679E-03 2.18599446E+02 + 113 1.20675863E-03 1.15466654E-03 8.59845815E-05 2.44740974E-03 2.36142979E+02 + 114 1.50237246E-03 7.41193481E-04 9.04556235E-05 2.33402157E-03 2.25202506E+02 + 115 1.37394232E-03 7.18247577E-04 1.05541537E-04 2.19773144E-03 2.12052293E+02 + 116 1.80847225E-03 1.39199654E-03 1.62899730E-04 3.36336851E-03 3.24521002E+02 + 117 1.19607793E-03 8.95239220E-04 7.17615237E-05 2.16307867E-03 2.08708756E+02 + 118 1.31642132E-03 7.64092504E-04 7.02110024E-05 2.15072483E-03 2.07516772E+02 + 119 1.12029160E-03 8.06030134E-04 1.19360318E-04 2.04568205E-03 1.97381519E+02 + 120 1.44405510E-03 9.56560226E-04 1.12718562E-04 2.51333389E-03 2.42503795E+02 + 121 1.40386977E-03 7.58526697E-04 9.11670551E-05 2.25356352E-03 2.17439358E+02 + 122 1.41827303E-03 8.24002316E-04 9.91638499E-05 2.34143920E-03 2.25918210E+02 + 123 1.42841292E-03 6.98643053E-04 7.94571645E-05 2.20651314E-03 2.12899613E+02 + 124 1.38057016E-03 7.46519493E-04 1.39171903E-04 2.26626155E-03 2.18664552E+02 + 125 1.67317880E-03 1.05147464E-03 8.61163039E-05 2.81076975E-03 2.71202459E+02 + 126 1.44307357E-03 1.13994210E-03 9.35276131E-05 2.67654329E-03 2.58251365E+02 + 127 1.46161650E-03 6.49682745E-04 8.60746839E-05 2.19737393E-03 2.12017799E+02 + 128 1.25358067E-03 6.32993886E-04 7.27633313E-05 1.95933789E-03 1.89050439E+02 + 129 1.40237233E-03 1.16365081E-03 1.72481405E-04 2.73850455E-03 2.64229814E+02 + 130 1.31392041E-03 6.57227168E-04 1.42659464E-04 2.11380705E-03 2.03954689E+02 + 131 1.29395928E-03 1.14625600E-03 1.16333268E-04 2.55654855E-03 2.46673444E+02 + 132 1.45396230E-03 1.37662329E-03 1.32738044E-04 2.96332363E-03 2.85921911E+02 + 133 1.40111454E-03 7.20304820E-04 7.35784651E-05 2.19499783E-03 2.11788536E+02 + 134 1.47035606E-03 6.53585391E-04 7.49150904E-05 2.19885654E-03 2.12160851E+02 + 135 1.34218166E-03 5.95151989E-04 1.06843801E-04 2.04417745E-03 1.97236345E+02 + 136 1.38161460E-03 8.58272314E-04 1.62310225E-04 2.40219714E-03 2.31780556E+02 + 137 1.21067282E-03 8.32198987E-04 8.03911775E-05 2.12326299E-03 2.04867063E+02 + 138 1.23505201E-03 7.79253103E-04 1.11258579E-04 2.12556370E-03 2.05089052E+02 + 139 1.49227579E-03 8.84027515E-04 9.29527540E-05 2.46925605E-03 2.38250862E+02 + 140 1.21488311E-03 8.45399834E-04 1.01566754E-04 2.16184970E-03 2.08590175E+02 + 141 1.42570948E-03 9.82275645E-04 1.46505956E-04 2.55449108E-03 2.46474925E+02 + 142 1.58342490E-03 6.96214816E-04 6.75346626E-05 2.34717438E-03 2.26471580E+02 + 143 1.32425756E-03 6.59609619E-04 8.74554732E-05 2.07132265E-03 1.99855501E+02 + 144 1.25470217E-03 8.24557611E-04 1.05599173E-04 2.18485896E-03 2.10810268E+02 + 145 1.28396477E-03 6.92331106E-04 7.63802570E-05 2.05267614E-03 1.98056357E+02 + 146 1.44339594E-03 7.42430319E-04 1.00631618E-04 2.28645788E-03 2.20613233E+02 + 147 1.26200152E-03 1.08353451E-03 1.21582157E-04 2.46711818E-03 2.38044585E+02 + 148 1.41144463E-03 1.02990940E-03 9.88902301E-05 2.54024426E-03 2.45100294E+02 + 149 1.54980080E-03 1.10285542E-03 7.44009121E-05 2.72705713E-03 2.63125289E+02 + 150 1.29302705E-03 8.73092162E-04 9.52523782E-05 2.26137159E-03 2.18192735E+02 + 151 1.50355193E-03 8.51293613E-04 1.32874925E-04 2.48772047E-03 2.40032436E+02 + 152 1.45584062E-03 1.55068426E-03 1.05786968E-04 3.11231185E-03 3.00297322E+02 + 153 1.51170529E-03 6.79118351E-04 1.06914521E-04 2.29773816E-03 2.21701632E+02 + 154 1.17663314E-03 1.12011632E-03 8.13535389E-05 2.37810300E-03 2.29455786E+02 + 155 1.51103864E-03 9.59338837E-04 1.70163428E-04 2.64054090E-03 2.54777606E+02 + 156 1.27815901E-03 8.16459112E-04 1.06465842E-04 2.20108397E-03 2.12375769E+02 + 157 1.19370770E-03 8.11629831E-04 8.15464305E-05 2.08688396E-03 2.01356964E+02 + 158 1.41423004E-03 1.13758612E-03 1.18755239E-04 2.67057140E-03 2.57675155E+02 + 159 1.03867594E-03 7.71361837E-04 8.61553290E-05 1.89619310E-03 1.82957795E+02 + 160 1.30776691E-03 6.88234396E-04 9.37252370E-05 2.08972654E-03 2.01631236E+02 + 161 1.56763005E-03 7.37127752E-04 8.46211656E-05 2.38937896E-03 2.30543769E+02 + 162 1.42448610E-03 8.87264136E-04 1.32853604E-04 2.44460384E-03 2.35872246E+02 + 163 1.65267791E-03 1.10025009E-03 8.46617076E-05 2.83758971E-03 2.73790235E+02 + 164 1.24540148E-03 7.69096416E-04 1.31492091E-04 2.14598999E-03 2.07059921E+02 + 165 1.42325154E-03 8.28160230E-04 9.13799797E-05 2.34279175E-03 2.26048713E+02 + 166 1.36788557E-03 1.26544716E-03 1.37700802E-04 2.77103354E-03 2.67368436E+02 + 167 1.17184420E-03 6.64090923E-04 9.31600744E-05 1.92909520E-03 1.86132415E+02 + 168 1.24738671E-03 1.00078381E-03 1.07465636E-04 2.35563616E-03 2.27288031E+02 + 169 1.33037777E-03 8.31982053E-04 8.21308197E-05 2.24449064E-03 2.16563944E+02 + 170 1.22380364E-03 7.04106355E-04 1.26265488E-04 2.05417548E-03 1.98201024E+02 + 171 1.45425873E-03 7.38053110E-04 8.32279599E-05 2.27553980E-03 2.19559782E+02 + 172 1.29359396E-03 1.00981712E-03 6.99036198E-05 2.37331470E-03 2.28993778E+02 + 173 1.49986555E-03 8.30763436E-04 1.19818250E-04 2.45044723E-03 2.36436057E+02 + 174 1.29591644E-03 7.86765504E-04 9.15792036E-05 2.17426114E-03 2.09787717E+02 + 175 1.32453940E-03 1.02237502E-03 1.41623580E-04 2.48853801E-03 2.40111318E+02 + 176 1.22428279E-03 5.73519427E-04 6.66773981E-05 1.86447961E-03 1.79897858E+02 + + # Supergroup; Entropies in eV/K [trans, rot, vib]; Total entropy in eV/K; Total entropy in J/K + 1 1.63643405E-01 1.46441228E-01 1.82804948E-02 3.28365128E-01 3.16829332E+04 diff --git a/tools/gromacs/2pt/entropy_gas b/tools/gromacs/2pt/entropy_gas new file mode 100644 index 0000000..1a51cea --- /dev/null +++ b/tools/gromacs/2pt/entropy_gas @@ -0,0 +1,3 @@ + + # Supergroup; Entropies in eV/K [trans, rot, vib]; number of DoF [trans, rot, vib] + 1 1.27718808E-01 1.22932148E-01 0.00000000E+00 3.40181280E+02 4.60690203E+02 0.00000000E+00 diff --git a/tools/gromacs/2pt/entropy_solid b/tools/gromacs/2pt/entropy_solid new file mode 100644 index 0000000..ef34fb3 --- /dev/null +++ b/tools/gromacs/2pt/entropy_solid @@ -0,0 +1,3 @@ + + # Supergroup; Entropies in eV/K [trans, rot, vib]; number of DoF [trans, rot, vib] + 1 4.48657807E-02 1.13131999E-02 1.82804948E-02 1.91280524E+02 6.32686906E+01 1.67921820E+03 diff --git a/tools/gromacs/2pt/field.top b/tools/gromacs/2pt/field.top new file mode 100644 index 0000000..9aeb5d4 --- /dev/null +++ b/tools/gromacs/2pt/field.top @@ -0,0 +1,83 @@ +; created by fftool + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 3 yes 0.5 0.5 + +[ atomtypes ] +; name at.nr mass charge ptype sigma epsilon +C3H 6 12.0110 -0.1800 A 3.50000e-01 2.76140e-01 +H 1 1.0080 0.0600 A 2.50000e-01 1.25520e-01 + +[ moleculetype ] +; name nrexcl +ethane 3 + +[ atoms ] +; nr type resnr residu atom cgnr charge + 1 C3H 1 ethan C3H 1 -0.1800 + 2 C3H 1 ethan C3H 1 -0.1800 + 3 H 1 ethan H 1 0.0600 + 4 H 1 ethan H 1 0.0600 + 5 H 1 ethan H 1 0.0600 + 6 H 1 ethan H 1 0.0600 + 7 H 1 ethan H 1 0.0600 + 8 H 1 ethan H 1 0.0600 + +[ bonds ] +; ai aj func b0 kb + 1 2 1 0.15290 224260.0 + +[ constraints ] +; ai aj func b0 + 1 3 1 0.10900 + 1 4 1 0.10900 + 1 5 1 0.10900 + 2 6 1 0.10900 + 2 7 1 0.10900 + 2 8 1 0.10900 + +[ angles ] +; ai aj ak func th0 cth + 2 1 3 1 110.700 313.800 + 2 1 4 1 110.700 313.800 + 2 1 5 1 110.700 313.800 + 3 1 4 1 107.800 276.100 + 3 1 5 1 107.800 276.100 + 4 1 5 1 107.800 276.100 + 1 2 6 1 110.700 313.800 + 1 2 7 1 110.700 313.800 + 1 2 8 1 110.700 313.800 + 6 2 7 1 107.800 276.100 + 6 2 8 1 107.800 276.100 + 7 2 8 1 107.800 276.100 + +[ dihedrals ] +; ai aj ak al func coefficients + 3 1 2 6 5 0.00000 0.00000 1.25520 0.00000 + 3 1 2 7 5 0.00000 0.00000 1.25520 0.00000 + 3 1 2 8 5 0.00000 0.00000 1.25520 0.00000 + 4 1 2 6 5 0.00000 0.00000 1.25520 0.00000 + 4 1 2 7 5 0.00000 0.00000 1.25520 0.00000 + 4 1 2 8 5 0.00000 0.00000 1.25520 0.00000 + 5 1 2 6 5 0.00000 0.00000 1.25520 0.00000 + 5 1 2 7 5 0.00000 0.00000 1.25520 0.00000 + 5 1 2 8 5 0.00000 0.00000 1.25520 0.00000 + +[ pairs ] +; ai aj func + 3 6 1 + 3 7 1 + 3 8 1 + 4 6 1 + 4 7 1 + 4 8 1 + 5 6 1 + 5 7 1 + 5 8 1 + +[ system ] +simbox + +[ molecules ] +ethane 176 diff --git a/tools/gromacs/2pt/fluidicity b/tools/gromacs/2pt/fluidicity new file mode 100644 index 0000000..274413e --- /dev/null +++ b/tools/gromacs/2pt/fluidicity @@ -0,0 +1,2 @@ + # Supergroup no.; effective deg. of freedom [CM; rot; vib]; Voronoi volume (nm^3); fluidicity f [CM; rot; vib]; HS diameters (nm) [CM, rot, vib]; weight + 1 553.3328 538.4467 1679.2749 30.4222 0.6240 0.9276 0.0166 0.4484 0.4484 2.5006 176.00000 diff --git a/tools/gromacs/2pt/fluidicity_g b/tools/gromacs/2pt/fluidicity_g new file mode 100644 index 0000000..8ab2d3d --- /dev/null +++ b/tools/gromacs/2pt/fluidicity_g @@ -0,0 +1,177 @@ + # Group no.; effective deg. of freedom [CM; rot; vib]; Voronoi volume (nm^3); weight; supergroup + 1 2.9464 3.8646 10.8160 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trajectory (5001) +points = 5001 +# Trajectory period in ps (20) +tau = 20. +# Size of the box in nm +cell = 3.12174 3.12174 3.12174 +# Temperature in K +temperature = 298.15 +# Trajectory info +format = gro +# Estimate velocities from positions +estimate_velocities = .true. diff --git a/tools/gromacs/2pt/log_opt b/tools/gromacs/2pt/log_opt new file mode 100644 index 0000000..1eea813 --- /dev/null +++ b/tools/gromacs/2pt/log_opt @@ -0,0 +1,3 @@ + 0 0.44843051351591123 + 1 0.44842988044568788 + 2 0.44843006382077549 diff --git a/tools/gromacs/2pt/masses b/tools/gromacs/2pt/masses new file mode 100644 index 0000000..1d1e8dc --- /dev/null +++ b/tools/gromacs/2pt/masses @@ -0,0 +1,2 @@ +C3H 12.011 +H 1.008 diff --git a/tools/gromacs/2pt/pbs.gpu.gromacs b/tools/gromacs/2pt/pbs.gpu.gromacs new file mode 100755 index 0000000..6d0be56 --- /dev/null +++ b/tools/gromacs/2pt/pbs.gpu.gromacs @@ -0,0 +1,17 @@ +#!/bin/tcsh + +#SBATCH -A wag +#SBATCH --time=2:00:00 # walltime +#SBATCH --ntasks=1 # number of processor cores (i.e. tasks) +#SBATCH --nodes=1 # number of nodes +#SBATCH --mem-per-cpu=8G # memory per CPU core +#SBATCH --gres=gpu:1 + +# LOAD MODULES, INSERT CODE, AND RUN YOUR PROGRAMS HERE +module load cuda/9.1 openmpi/3.0.0 gromacs/2018.4_ompi300_cuda91 openmpi/3.0.0 plumed/2.5.0_ompi300 +export LD_LIBRARY_PATH=/central/software/CUDA/9.1/lib64:$LD_LIBRARY_PATH + +cd $SLURM_SUBMIT_DIR +gmx_mpi grompp -f 2pt.mdp -p field.top -o md.tpr +gmx_mpi mdrun -deffnm md +echo 0 | gmx_mpi trjconv -f md.trr -s md.tpr -o traj.gro -dt 0.004 -ndec 5 -vel diff --git a/tools/gromacs/2pt/pbs.gpu.gromacs.e9226969 b/tools/gromacs/2pt/pbs.gpu.gromacs.e9226969 new file mode 100644 index 0000000..4aa929f --- /dev/null +++ b/tools/gromacs/2pt/pbs.gpu.gromacs.e9226969 @@ -0,0 +1,172 @@ +export: Command not found. + :-) GROMACS - gmx grompp, 2018.4 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra + Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru + Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl + Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov + Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen + Christian Wennberg Maarten Wolf + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2017, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx grompp, version 2018.4 +Executable: /central/software/gromacs/2018.4_ompi300//bin/gmx_mpi +Data prefix: /central/software/gromacs/2018.4_ompi300/ +Working dir: /central/groups/wag/data/03-now/33-ml-cff/10-liquid-run/02-ethane/ethane-0.5000-gromacs/gromacs/2pt +Command line: + gmx_mpi grompp -f 2pt.mdp -p field.top -o md.tpr + + +NOTE 1 [file 2pt.mdp]: + With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note + that with the Verlet scheme, nstlist has no effect on the accuracy of + your simulation. + +Setting the LD random seed to 103357756 +Generated 3 of the 3 non-bonded parameter combinations +Generating 1-4 interactions: fudge = 0.5 +Generated 3 of the 3 1-4 parameter combinations +Excluding 3 bonded neighbours molecule type 'ethane' +Setting gen_seed to 1223641431 +Velocities were taken from a Maxwell distribution at 300 K +Removing all charge groups because cutoff-scheme=Verlet +Number of degrees of freedom in T-Coupling group System is 3165.00 +Estimate for the relative computational load of the PME mesh part: 0.75 + +NOTE 2 [file 2pt.mdp]: + The optimal PME mesh load for parallel simulations is below 0.5 + and for highly parallel simulations between 0.25 and 0.33, + for higher performance, increase the cut-off and the PME grid spacing. + + + +There were 2 notes + +GROMACS reminds you: "What If None Of Your Dreams Come True ?" (E. Costello) + + :-) GROMACS - gmx mdrun, 2018.4 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra + Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru + Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl + Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov + Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen + Christian Wennberg Maarten Wolf + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2017, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2018.4 +Executable: /central/software/gromacs/2018.4_ompi300//bin/gmx_mpi +Data prefix: /central/software/gromacs/2018.4_ompi300/ +Working dir: /central/groups/wag/data/03-now/33-ml-cff/10-liquid-run/02-ethane/ethane-0.5000-gromacs/gromacs/2pt +Command line: + gmx_mpi mdrun -deffnm md + +Reading file md.tpr, VERSION 2018.4 (single precision) +Changing nstlist from 5 to 100, rlist from 1.2 to 1.2 + +Using 1 MPI process +Using 28 OpenMP threads + +1 GPU auto-selected for this run. +Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node: + PP:0 + +NOTE: GROMACS was configured without NVML support hence it can not exploit + application clocks of the detected Tesla P100-PCIE-16GB GPU to improve performance. + Recompile with the NVML library (compatible with the driver used) or set application clocks manually. + +Non-default thread affinity set probably by the OpenMP library, +disabling internal thread affinity +starting mdrun 'simbox' +20000 steps, 20.0 ps. + +Writing final coordinates. + + Core t (s) Wall t (s) (%) + Time: 5852.306 209.011 2800.0 + (ns/day) (hour/ns) +Performance: 8.268 2.903 + +GROMACS reminds you: "Nada e organico, e tudo programado" (Pitty) + + :-) GROMACS - gmx trjconv, 2018.4 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra + Gerrit Groenhof Aleksei Iupinov Christoph Junghans Anca Hamuraru + Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl + Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov + Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen + Christian Wennberg Maarten Wolf + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2017, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx trjconv, version 2018.4 +Executable: /central/software/gromacs/2018.4_ompi300//bin/gmx_mpi +Data prefix: /central/software/gromacs/2018.4_ompi300/ +Working dir: /central/groups/wag/data/03-now/33-ml-cff/10-liquid-run/02-ethane/ethane-0.5000-gromacs/gromacs/2pt +Command line: + gmx_mpi trjconv -f md.trr -s md.tpr -o traj.gro -dt 0.004 -ndec 5 -vel + +Will write gro: Coordinate file in Gromos-87 format +Reading file md.tpr, VERSION 2018.4 (single precision) +Reading file md.tpr, VERSION 2018.4 (single precision) +Group 0 ( System) has 1408 elements +Group 1 ( Other) has 1408 elements +Group 2 ( ethan) has 1408 elements +Select a group: trr version: GMX_trn_file (single precision) + Reading frame 0 time 0.000 +Setting output precision to 1e-05 (nm) + +Back Off! I just backed up traj.gro to ./#traj.gro.2# + -> frame 0 time 0.000 Reading frame 1 time 0.004 -> frame 1 time 0.004 Reading frame 2 time 0.008 -> frame 2 time 0.008 Reading frame 3 time 0.012 -> frame 3 time 0.012 Reading frame 4 time 0.016 -> frame 4 time 0.016 Reading frame 5 time 0.020 -> frame 5 time 0.020 Reading frame 6 time 0.024 -> frame 6 time 0.024 Reading frame 7 time 0.028 -> frame 7 time 0.028 Reading frame 8 time 0.032 -> frame 8 time 0.032 Reading frame 9 time 0.036 -> frame 9 time 0.036 Reading frame 10 time 0.040 -> frame 10 time 0.040 Reading frame 11 time 0.044 Reading frame 12 time 0.048 Reading frame 13 time 0.052 Reading frame 14 time 0.056 Reading frame 15 time 0.060 Reading frame 16 time 0.064 Reading frame 17 time 0.068 Reading frame 18 time 0.072 Reading frame 19 time 0.076 Reading frame 20 time 0.080 -> frame 20 time 0.080 Reading frame 30 time 0.120 -> frame 30 time 0.120 Reading frame 40 time 0.160 -> frame 40 time 0.160 Reading frame 50 time 0.200 -> frame 50 time 0.200 Reading frame 60 time 0.240 -> frame 60 time 0.240 Reading frame 70 time 0.280 -> frame 70 time 0.280 Reading frame 80 time 0.320 -> frame 80 time 0.320 Reading frame 90 time 0.360 -> frame 90 time 0.360 Reading frame 100 time 0.400 -> frame 100 time 0.400 Reading frame 110 time 0.440 -> frame 110 time 0.440 Reading frame 120 time 0.480 -> frame 120 time 0.480 Reading frame 130 time 0.520 -> frame 130 time 0.520 Reading frame 140 time 0.560 -> frame 140 time 0.560 Reading frame 150 time 0.600 -> frame 150 time 0.600 Reading frame 160 time 0.640 -> frame 160 time 0.640 Reading frame 170 time 0.680 -> frame 170 time 0.680 Reading frame 180 time 0.720 -> frame 180 time 0.720 Reading frame 190 time 0.760 -> frame 190 time 0.760 Reading frame 200 time 0.800 -> frame 200 time 0.800 -> frame 210 time 0.840 -> frame 220 time 0.880 -> frame 230 time 0.920 -> frame 240 time 0.960 -> frame 250 time 1.000 -> frame 260 time 1.040 -> frame 270 time 1.080 -> frame 280 time 1.120 -> frame 290 time 1.160 Reading frame 300 time 1.200 -> frame 300 time 1.200 -> frame 310 time 1.240 -> frame 320 time 1.280 -> frame 330 time 1.320 -> frame 340 time 1.360 -> frame 350 time 1.400 -> frame 360 time 1.440 -> frame 370 time 1.480 -> frame 380 time 1.520 -> frame 390 time 1.560 Reading frame 400 time 1.600 -> frame 400 time 1.600 -> frame 410 time 1.640 -> frame 420 time 1.680 -> frame 430 time 1.720 -> frame 440 time 1.760 -> frame 450 time 1.800 -> frame 460 time 1.840 -> frame 470 time 1.880 -> frame 480 time 1.920 -> frame 490 time 1.960 Reading frame 500 time 2.000 -> frame 500 time 2.000 -> frame 510 time 2.040 -> frame 520 time 2.080 -> frame 530 time 2.120 -> frame 540 time 2.160 -> frame 550 time 2.200 -> frame 560 time 2.240 -> frame 570 time 2.280 -> frame 580 time 2.320 -> frame 590 time 2.360 Reading frame 600 time 2.400 -> frame 600 time 2.400 -> frame 610 time 2.440 -> frame 620 time 2.480 -> frame 630 time 2.520 -> frame 640 time 2.560 -> frame 650 time 2.600 -> frame 660 time 2.640 -> frame 670 time 2.680 -> frame 680 time 2.720 -> frame 690 time 2.760 Reading frame 700 time 2.800 -> frame 700 time 2.800 -> frame 710 time 2.840 -> frame 720 time 2.880 -> frame 730 time 2.920 -> frame 740 time 2.960 -> frame 750 time 3.000 -> frame 760 time 3.040 -> frame 770 time 3.080 -> frame 780 time 3.120 -> frame 790 time 3.160 Reading frame 800 time 3.200 -> frame 800 time 3.200 -> frame 810 time 3.240 -> frame 820 time 3.280 -> frame 830 time 3.320 -> frame 840 time 3.360 -> frame 850 time 3.400 -> frame 860 time 3.440 -> frame 870 time 3.480 -> frame 880 time 3.520 -> frame 890 time 3.560 Reading frame 900 time 3.600 -> frame 900 time 3.600 -> frame 910 time 3.640 -> frame 920 time 3.680 -> frame 930 time 3.720 -> frame 940 time 3.760 -> frame 950 time 3.800 -> frame 960 time 3.840 -> frame 970 time 3.880 -> frame 980 time 3.920 -> frame 990 time 3.960 Reading frame 1000 time 4.000 -> frame 1000 time 4.000 -> frame 1010 time 4.040 -> frame 1020 time 4.080 -> frame 1030 time 4.120 -> frame 1040 time 4.160 -> frame 1050 time 4.200 -> frame 1060 time 4.240 -> frame 1070 time 4.280 -> frame 1080 time 4.320 -> frame 1090 time 4.360 Reading frame 1100 time 4.400 -> frame 1100 time 4.400 -> frame 1110 time 4.440 -> frame 1120 time 4.480 -> frame 1130 time 4.520 -> frame 1140 time 4.560 -> frame 1150 time 4.600 -> frame 1160 time 4.640 -> frame 1170 time 4.680 -> frame 1180 time 4.720 -> frame 1190 time 4.760 Reading frame 1200 time 4.800 -> frame 1200 time 4.800 -> frame 1210 time 4.840 -> frame 1220 time 4.880 -> frame 1230 time 4.920 -> frame 1240 time 4.960 -> frame 1250 time 5.000 -> frame 1260 time 5.040 -> frame 1270 time 5.080 -> frame 1280 time 5.120 -> frame 1290 time 5.160 Reading frame 1300 time 5.200 -> frame 1300 time 5.200 -> frame 1310 time 5.240 -> frame 1320 time 5.280 -> frame 1330 time 5.320 -> frame 1340 time 5.360 -> frame 1350 time 5.400 -> frame 1360 time 5.440 -> frame 1370 time 5.480 -> frame 1380 time 5.520 -> frame 1390 time 5.560 Reading frame 1400 time 5.600 -> frame 1400 time 5.600 -> frame 1410 time 5.640 -> frame 1420 time 5.680 -> frame 1430 time 5.720 -> frame 1440 time 5.760 -> frame 1450 time 5.800 -> frame 1460 time 5.840 -> frame 1470 time 5.880 -> frame 1480 time 5.920 -> frame 1490 time 5.960 Reading frame 1500 time 6.000 -> frame 1500 time 6.000 -> frame 1510 time 6.040 -> frame 1520 time 6.080 -> frame 1530 time 6.120 -> frame 1540 time 6.160 -> frame 1550 time 6.200 -> frame 1560 time 6.240 -> frame 1570 time 6.280 -> frame 1580 time 6.320 -> frame 1590 time 6.360 Reading frame 1600 time 6.400 -> frame 1600 time 6.400 -> frame 1610 time 6.440 -> frame 1620 time 6.480 -> frame 1630 time 6.520 -> frame 1640 time 6.560 -> frame 1650 time 6.600 -> frame 1660 time 6.640 -> frame 1670 time 6.680 -> frame 1680 time 6.720 -> frame 1690 time 6.760 Reading frame 1700 time 6.800 -> frame 1700 time 6.800 -> frame 1710 time 6.840 -> frame 1720 time 6.880 -> frame 1730 time 6.920 -> frame 1740 time 6.960 -> frame 1750 time 7.000 -> frame 1760 time 7.040 -> frame 1770 time 7.080 -> frame 1780 time 7.120 -> frame 1790 time 7.160 Reading frame 1800 time 7.200 -> frame 1800 time 7.200 -> frame 1810 time 7.240 -> frame 1820 time 7.280 -> frame 1830 time 7.320 -> frame 1840 time 7.360 -> frame 1850 time 7.400 -> frame 1860 time 7.440 -> frame 1870 time 7.480 -> frame 1880 time 7.520 -> frame 1890 time 7.560 Reading frame 1900 time 7.600 -> frame 1900 time 7.600 -> frame 1910 time 7.640 -> frame 1920 time 7.680 -> frame 1930 time 7.720 -> frame 1940 time 7.760 -> frame 1950 time 7.800 -> frame 1960 time 7.840 -> frame 1970 time 7.880 -> frame 1980 time 7.920 -> frame 1990 time 7.960 Reading frame 2000 time 8.000 -> frame 2000 time 8.000 -> frame 2010 time 8.040 -> frame 2020 time 8.080 -> frame 2030 time 8.120 -> frame 2040 time 8.160 -> frame 2050 time 8.200 -> frame 2060 time 8.240 -> frame 2070 time 8.280 -> frame 2080 time 8.320 -> frame 2090 time 8.360 -> frame 2100 time 8.400 -> frame 2110 time 8.440 -> frame 2120 time 8.480 -> frame 2130 time 8.520 -> frame 2140 time 8.560 -> frame 2150 time 8.600 -> frame 2160 time 8.640 -> frame 2170 time 8.680 -> frame 2180 time 8.720 -> frame 2190 time 8.760 -> frame 2200 time 8.800 -> frame 2210 time 8.840 -> frame 2220 time 8.880 -> frame 2230 time 8.920 -> frame 2240 time 8.960 -> frame 2250 time 9.000 -> frame 2260 time 9.040 -> frame 2270 time 9.080 -> frame 2280 time 9.120 -> frame 2290 time 9.160 -> frame 2300 time 9.200 -> frame 2310 time 9.240 -> frame 2320 time 9.280 -> frame 2330 time 9.320 -> frame 2340 time 9.360 -> frame 2350 time 9.400 -> frame 2360 time 9.440 -> frame 2370 time 9.480 -> frame 2380 time 9.520 -> frame 2390 time 9.560 -> frame 2400 time 9.600 -> frame 2410 time 9.640 -> frame 2420 time 9.680 -> frame 2430 time 9.720 -> frame 2440 time 9.760 -> frame 2450 time 9.800 -> frame 2460 time 9.840 -> frame 2470 time 9.880 -> frame 2480 time 9.920 -> frame 2490 time 9.960 -> frame 2500 time 10.000 -> frame 2510 time 10.040 -> frame 2520 time 10.080 -> frame 2530 time 10.120 -> frame 2540 time 10.160 -> frame 2550 time 10.200 -> frame 2560 time 10.240 -> frame 2570 time 10.280 -> frame 2580 time 10.320 -> frame 2590 time 10.360 -> frame 2600 time 10.400 -> frame 2610 time 10.440 -> frame 2620 time 10.480 -> frame 2630 time 10.520 -> frame 2640 time 10.560 -> frame 2650 time 10.600 -> frame 2660 time 10.640 -> frame 2670 time 10.680 -> frame 2680 time 10.720 -> frame 2690 time 10.760 -> frame 2700 time 10.800 -> frame 2710 time 10.840 -> frame 2720 time 10.880 -> frame 2730 time 10.920 -> frame 2740 time 10.960 -> frame 2750 time 11.000 -> frame 2760 time 11.040 -> frame 2770 time 11.080 -> frame 2780 time 11.120 -> frame 2790 time 11.160 -> frame 2800 time 11.200 -> frame 2810 time 11.240 -> frame 2820 time 11.280 -> frame 2830 time 11.320 -> frame 2840 time 11.360 -> frame 2850 time 11.400 -> frame 2860 time 11.440 -> frame 2870 time 11.480 -> frame 2880 time 11.520 -> frame 2890 time 11.560 -> frame 2900 time 11.600 -> frame 2910 time 11.640 -> frame 2920 time 11.680 -> frame 2930 time 11.720 -> frame 2940 time 11.760 -> frame 2950 time 11.800 -> frame 2960 time 11.840 -> frame 2970 time 11.880 -> frame 2980 time 11.920 -> frame 2990 time 11.960 Reading frame 3000 time 12.000 -> frame 3000 time 12.000 -> frame 3010 time 12.040 -> frame 3020 time 12.080 -> frame 3030 time 12.120 -> frame 3040 time 12.160 -> frame 3050 time 12.200 -> frame 3060 time 12.240 -> frame 3070 time 12.280 -> frame 3080 time 12.320 -> frame 3090 time 12.360 -> frame 3100 time 12.400 -> frame 3110 time 12.440 -> frame 3120 time 12.480 -> frame 3130 time 12.520 -> frame 3140 time 12.560 -> frame 3150 time 12.600 -> frame 3160 time 12.640 -> frame 3170 time 12.680 -> frame 3180 time 12.720 -> frame 3190 time 12.760 -> frame 3200 time 12.800 -> frame 3210 time 12.840 -> frame 3220 time 12.880 -> frame 3230 time 12.920 -> frame 3240 time 12.960 -> frame 3250 time 13.000 -> frame 3260 time 13.040 -> frame 3270 time 13.080 -> frame 3280 time 13.120 -> frame 3290 time 13.160 -> frame 3300 time 13.200 -> frame 3310 time 13.240 -> frame 3320 time 13.280 -> frame 3330 time 13.320 -> frame 3340 time 13.360 -> frame 3350 time 13.400 -> frame 3360 time 13.440 -> frame 3370 time 13.480 -> frame 3380 time 13.520 -> frame 3390 time 13.560 -> frame 3400 time 13.600 -> frame 3410 time 13.640 -> frame 3420 time 13.680 -> frame 3430 time 13.720 -> frame 3440 time 13.760 -> frame 3450 time 13.800 -> frame 3460 time 13.840 -> frame 3470 time 13.880 -> frame 3480 time 13.920 -> frame 3490 time 13.960 -> frame 3500 time 14.000 -> frame 3510 time 14.040 -> frame 3520 time 14.080 -> frame 3530 time 14.120 -> frame 3540 time 14.160 -> frame 3550 time 14.200 -> frame 3560 time 14.240 -> frame 3570 time 14.280 -> frame 3580 time 14.320 -> frame 3590 time 14.360 -> frame 3600 time 14.400 -> frame 3610 time 14.440 -> frame 3620 time 14.480 -> frame 3630 time 14.520 -> frame 3640 time 14.560 -> frame 3650 time 14.600 -> frame 3660 time 14.640 -> frame 3670 time 14.680 -> frame 3680 time 14.720 -> frame 3690 time 14.760 -> frame 3700 time 14.800 -> frame 3710 time 14.840 -> frame 3720 time 14.880 -> frame 3730 time 14.920 -> frame 3740 time 14.960 -> frame 3750 time 15.000 -> frame 3760 time 15.040 -> frame 3770 time 15.080 -> frame 3780 time 15.120 -> frame 3790 time 15.160 -> frame 3800 time 15.200 -> frame 3810 time 15.240 -> frame 3820 time 15.280 -> frame 3830 time 15.320 -> frame 3840 time 15.360 -> frame 3850 time 15.400 -> frame 3860 time 15.440 -> frame 3870 time 15.480 -> frame 3880 time 15.520 -> frame 3890 time 15.560 -> frame 3900 time 15.600 -> frame 3910 time 15.640 -> frame 3920 time 15.680 -> frame 3930 time 15.720 -> frame 3940 time 15.760 -> frame 3950 time 15.800 -> frame 3960 time 15.840 -> frame 3970 time 15.880 -> frame 3980 time 15.920 -> frame 3990 time 15.960 Reading frame 4000 time 16.000 -> frame 4000 time 16.000 -> frame 4010 time 16.040 -> frame 4020 time 16.080 -> frame 4030 time 16.120 -> frame 4040 time 16.160 -> frame 4050 time 16.200 -> frame 4060 time 16.240 -> frame 4070 time 16.280 -> frame 4080 time 16.320 -> frame 4090 time 16.360 -> frame 4100 time 16.400 -> frame 4110 time 16.440 -> frame 4120 time 16.480 -> frame 4130 time 16.520 -> frame 4140 time 16.560 -> frame 4150 time 16.600 -> frame 4160 time 16.640 -> frame 4170 time 16.680 -> frame 4180 time 16.720 -> frame 4190 time 16.760 -> frame 4200 time 16.800 -> frame 4210 time 16.840 -> frame 4220 time 16.880 -> frame 4230 time 16.920 -> frame 4240 time 16.960 -> frame 4250 time 17.000 -> frame 4260 time 17.040 -> frame 4270 time 17.080 -> frame 4280 time 17.120 -> frame 4290 time 17.160 -> frame 4300 time 17.200 -> frame 4310 time 17.240 -> frame 4320 time 17.280 -> frame 4330 time 17.320 -> frame 4340 time 17.360 -> frame 4350 time 17.400 -> frame 4360 time 17.440 -> frame 4370 time 17.480 -> frame 4380 time 17.520 -> frame 4390 time 17.560 -> frame 4400 time 17.600 -> frame 4410 time 17.640 -> frame 4420 time 17.680 -> frame 4430 time 17.720 -> frame 4440 time 17.760 -> frame 4450 time 17.800 -> frame 4460 time 17.840 -> frame 4470 time 17.880 -> frame 4480 time 17.920 -> frame 4490 time 17.960 -> frame 4500 time 18.000 -> frame 4510 time 18.040 -> frame 4520 time 18.080 -> frame 4530 time 18.120 -> frame 4540 time 18.160 -> frame 4550 time 18.200 -> frame 4560 time 18.240 -> frame 4570 time 18.280 -> frame 4580 time 18.320 -> frame 4590 time 18.360 -> frame 4600 time 18.400 -> frame 4610 time 18.440 -> frame 4620 time 18.480 -> frame 4630 time 18.520 -> frame 4640 time 18.560 -> frame 4650 time 18.600 -> frame 4660 time 18.640 -> frame 4670 time 18.680 -> frame 4680 time 18.720 -> frame 4690 time 18.760 -> frame 4700 time 18.800 -> frame 4710 time 18.840 -> frame 4720 time 18.880 -> frame 4730 time 18.920 -> frame 4740 time 18.960 -> frame 4750 time 19.000 -> frame 4760 time 19.040 -> frame 4770 time 19.080 -> frame 4780 time 19.120 -> frame 4790 time 19.160 -> frame 4800 time 19.200 -> frame 4810 time 19.240 -> frame 4820 time 19.280 -> frame 4830 time 19.320 -> frame 4840 time 19.360 -> frame 4850 time 19.400 -> frame 4860 time 19.440 -> frame 4870 time 19.480 -> frame 4880 time 19.520 -> frame 4890 time 19.560 -> frame 4900 time 19.600 -> frame 4910 time 19.640 -> frame 4920 time 19.680 -> frame 4930 time 19.720 -> frame 4940 time 19.760 -> frame 4950 time 19.800 -> frame 4960 time 19.840 -> frame 4970 time 19.880 -> frame 4980 time 19.920 -> frame 4990 time 19.960 Reading frame 5000 time 20.000 -> frame 5000 time 20.000 Last frame 5000 time 20.000 + + +GROMACS reminds you: "Never mind, death professor, your structure's fine" (TV on the Radio) + diff --git a/tools/gromacs/2pt/pbs.gpu.gromacs.o9226969 b/tools/gromacs/2pt/pbs.gpu.gromacs.o9226969 new file mode 100644 index 0000000..c7f737f --- /dev/null +++ b/tools/gromacs/2pt/pbs.gpu.gromacs.o9226969 @@ -0,0 +1,12 @@ +Analysing residue names: +There are: 176 Other residues +Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... +Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K +Calculated rlist for 1x1 atom pair-list as 1.200 nm, buffer size 0.000 nm +Set rlist, assuming 4x4 atom pair-list, to 1.200 nm, buffer size 0.000 nm +Note that mdrun will redetermine rlist based on the actual pair-list setup +Calculating fourier grid dimensions for X Y Z +Using a fourier grid of 56x56x56, spacing 0.056 0.056 0.056 +This run will generate roughly 161 Mb of data +Select group for output +Selected 0: 'System' diff --git a/tools/gromacs/2pt/run.sh b/tools/gromacs/2pt/run.sh new file mode 100755 index 0000000..e2ac86b --- /dev/null +++ b/tools/gromacs/2pt/run.sh @@ -0,0 +1,2 @@ +DoSPT +python2 ~/soft/simpy/tools/dos2pt/plot_dos.py diff --git a/tools/gromacs/2pt/setup_groups.py b/tools/gromacs/2pt/setup_groups.py new file mode 100644 index 0000000..efec2d2 --- /dev/null +++ b/tools/gromacs/2pt/setup_groups.py @@ -0,0 +1,5 @@ +print 1408, 176 + +for i in range(0,1408): + print 8,2 + print 8*i+1, 8*i+2, 8*i+3, 8*i+4, 8*i+5, 8*i+6, 8*i+7, 8*i+8 diff --git a/tools/gromacs/2pt/supergroups b/tools/gromacs/2pt/supergroups new file mode 100644 index 0000000..1ee9695 --- /dev/null +++ b/tools/gromacs/2pt/supergroups @@ -0,0 +1 @@ +1-176 diff --git a/tools/gromacs/2pt/topol.tpr b/tools/gromacs/2pt/topol.tpr new file mode 100644 index 0000000..26a0262 Binary files /dev/null and b/tools/gromacs/2pt/topol.tpr differ diff --git a/tools/gromacs/gen-rdf.py b/tools/gromacs/gen-rdf.py new file mode 100644 index 0000000..1b298ca --- /dev/null +++ b/tools/gromacs/gen-rdf.py @@ -0,0 +1,32 @@ +import time +import os + +rdfs = [] +f = open('rdf.dat', 'r') +for i in f: + tokens = i.strip().split() + if len(tokens) == 2: + rdfs.append([tokens[0], tokens[1]]) +f.close() + +for i in rdfs: + o = open('inp-ndx.dat', 'w') + o.write('a %s\n'%i[0]) + o.write('a %s\n'%i[1]) + o.write('q\n') + o.write('\n') + o.close() + + time.sleep(0.1) + os.system('cat inp-ndx.dat | gmx make_ndx -f input.pdb') + + o = open('inp-rdf.dat', 'w') + o.write('%s\n'%i[0]) + o.write('%s\n'%i[1]) + o.write('\n') + o.write('\n') + o.close() + + time.sleep(0.1) + os.system('cat inp-rdf.dat | gmx rdf -f output.pdb -n index.ndx -o %s-%s -cn %s-%s-cn'%(i[0], i[1], i[0], i[1])) + diff --git a/tools/gromacs/pdb2itp.py b/tools/gromacs/pdb2itp.py index 234f8a0..cb74658 100644 --- a/tools/gromacs/pdb2itp.py +++ b/tools/gromacs/pdb2itp.py @@ -7,6 +7,7 @@ import ase.io from ase.neighborlist import NeighborList from ase.neighborlist import neighbor_list +from ase.geometry import distance, get_angles cutoff_table = {('H', 'H'):1.1, ('C', 'H'): 1.3, ('C', 'C'): 1.85, ('H', 'N'):1.3, ('N', 'N'):1.85, ('C', 'N'):1.85} atom_types_table = {'C': 'opls_135', 'H': 'opls_140', 'N': 'opls_237'} @@ -23,6 +24,7 @@ def get_lists(atoms): for i in range(len(tokens_i)): nl[tokens_i[i]].append(tokens_j[i]) + o = open('bonds.dat', 'w') # build bond list bond_list = [] for i in range(len(nl)): @@ -32,9 +34,13 @@ def get_lists(atoms): aj = nl[i][j] if ai < aj: bond_list.append([ai, aj]) + print(atoms.get_distance(ai, aj, mic=True)) + o.write('%d %d %.4f\n'%(ai, aj, atoms.get_distance(ai, aj, mic=True))) + o.close() n_bond = len(bond_list) print(n_bond, "bond terms") + o = open('angles.dat', 'w') angle_list = [] # build angle list for i in range(len(nl)): @@ -45,6 +51,8 @@ def get_lists(atoms): for k in nl[i][j+1:]: ak = k angle_list.append([ai, aj, ak]) + o.write('%d %d %d %.4f\n'%(ai, aj, ak, atoms.get_angle(ai, aj, ak, mic=True))) + o.close() n_angle = len(angle_list) print(n_angle, "angle terms") @@ -59,6 +67,7 @@ def get_lists(atoms): if k != dj: dl = k dihedral_list.append([di, dj, dk, dl]) + print(atoms.get_dihedral(di, dj, dk, dl, mic=True)) n_dihedral = len(dihedral_list) print(n_dihedral, "diheral terms") return nl, bond_list, angle_list, dihedral_list diff --git a/tools/lammps/rdf/gen_rdf_in.py b/tools/lammps/rdf/gen_rdf_in.py new file mode 100644 index 0000000..587f577 --- /dev/null +++ b/tools/lammps/rdf/gen_rdf_in.py @@ -0,0 +1,53 @@ +import os +n_bins = 100 +# determine atom types +atomtypes = [] +f = open('lammps.data', 'r') +for i in f: + if i.strip().startswith('Masses'): + break + +for i in f: + if i.strip().startswith('Atoms'): + break + else: + tokens = i.strip().split() + if len(tokens) > 0: + atomtypes.append(tokens[-1]) + +# determine the number of frames +f = open('movie.xyz', 'r') +lines = f.readlines() +f.close() +n_atoms = int(lines[0]) +n_frames = len(lines)/(n_atoms+2) + +o = open('lammps.in', 'w') +o.write('''variable n_bins equal %d + +atom_style charge +boundary p p p + +units real +read_data lammps.data +atom_modify sort 0 0 + +pair_style lj/cut 10 +pair_coeff * * 1 1 + +'''%n_bins) + +for i in range(len(atomtypes)): + o.write('group %d type %d # \n'%(i+1,i+1)) +o.write('\n') + +for i in range(len(atomtypes)): + for j in range(i, len(atomtypes)): + o.write('compute r%d%d all rdf ${n_bins} %d %d\n'%(i+1, j+1, i+1, j+1)) + o.write('fix f%d%d all ave/time 1 %d %d c_r%d%d[*] file r%s-%s.dat mode vector\n' + %(i+1, j+1, n_frames-1, n_frames-1, i+1, j+1, atomtypes[i], atomtypes[j])) + +o.write('\n') +o.write('rerun movie.xyz dump x y z box no format xyz\n') +o.close() + diff --git a/tools/vasp/reactions/find-molecules-from-table.py b/tools/vasp/reactions/find-molecules-from-table.py deleted file mode 100644 index 3d9cc79..0000000 --- a/tools/vasp/reactions/find-molecules-from-table.py +++ /dev/null @@ -1,45 +0,0 @@ -def read_bond_table(): - atoms = [] - f = open('test.tatb', 'r') - for i in f: - if i.strip().startswith("#"): - pass - else: - tokens = i.strip().split() - atom_id = int(tokens[0]) - atom_type = int(tokens[1]) - n_bond = int(tokens[2]) - bond_atoms = [int(j) for j in tokens[3:3+n_bond]] - atoms.append([atom_id, atom_type, n_bond, bond_atoms, -1]) - f.close() - return atoms - -def get_molecule_id(atom_id, mol_id): - if atoms[atom_id][4] < 0: - atoms[atom_id][4] = mol_id - molecules[mol_id].append(atom_id) - for partner in atoms[atom_id][3]: - partner = partner - 1 - get_molecule_id(partner, mol_id) - -atoms = read_bond_table() - -molecules = [] -for i in range(len(atoms)): - molecules.append([]) - -for i in range(len(atoms)): - get_molecule_id(i,i) -o = open('molecule.dat', 'w') -for mol in molecules: - if mol: - for i in mol: - o.write("%d "%(i+1)) - o.write('\n') -o.close() - -#@todo -# generate bond table -# assign elements -# assing name - diff --git a/tools/vasp/reactions/find-molecules.py b/tools/vasp/reactions/find-molecules.py deleted file mode 100644 index da9b528..0000000 --- a/tools/vasp/reactions/find-molecules.py +++ /dev/null @@ -1,80 +0,0 @@ -""" -@todo: assign atom types -""" -import os, sys -import numpy as np -import ase -import ase.io -from ase.neighborlist import NeighborList -from ase.neighborlist import neighbor_list -from ase.data import covalent_radii, atomic_numbers - -def reax_bond_order(a, b, r, ffield): - bo = math.exp(pbo1*math.power(r/r0, pbo2)) - return bo - -def build_cutoff_table(atps): - scale = 1.2 - cutoff_table = {} - for i in range(len(atps)): - for j in range(i, len(atps)): - ri = covalent_radii[atomic_numbers[atps[i]]] - rj = covalent_radii[atomic_numbers[atps[j]]] - r0 = scale*(ri+rj) - cutoff_table[(atps[i], atps[j])] = r0 - return cutoff_table - -def get_lists(atoms, cutoff_table): - - # build neighbor list - nl = [] - for i in range(len(atoms)): - nl.append([]) - - tokens_i, tokens_j = neighbor_list('ij', atoms, cutoff_table) - for i in range(len(tokens_i)): - nl[tokens_i[i]].append(tokens_j[i]) - - return nl - -def get_molecule_id(atom_id, mol_id, atom_visits, molecules): - if atom_visits[atom_id][2] < 0: - atom_visits[atom_id][2] = mol_id - molecules[mol_id].append(atom_id) - for partner in atom_visits[atom_id][1]: - get_molecule_id(partner, mol_id, atom_visits, molecules) - -def find_molecules(atoms, nl): - molecules = [] - for i in range(len(atoms)): - molecules.append([]) - - atom_visits = [] - for i in range(len(atoms)): - atom_visits.append([atoms[i].symbol, nl[i], -1]) - - for i in range(len(atoms)): - get_molecule_id(i,i, atom_visits, molecules) - - molecules = [i for i in molecules if i] - return molecules - -def output_molecules(molecules, atoms): - o = open('mol.dat', 'w') - for i in molecules: - for j in i: - o.write('%5d '%j) - o.write('\n') - o.close() - -if len(sys.argv) > 1: - fname = sys.argv[1] - atoms = ase.io.read(fname) - atps = list(set(atoms.get_chemical_symbols())) - cutoff_table = build_cutoff_table(atps) - #cutoff_table[('O', 'Li')] = 0.0 - #cutoff_table[('Li', 'O')] = 0.0 - nl = get_lists(atoms, cutoff_table) - molecules = find_molecules(atoms, nl) - output_molecules(molecules, atoms) - diff --git a/tools/vmd/vmd-add-lines.py b/tools/vmd/vmd-add-lines.py new file mode 100644 index 0000000..e65b20b --- /dev/null +++ b/tools/vmd/vmd-add-lines.py @@ -0,0 +1,25 @@ +import sys +import numpy as np +from ase.io import read + +def draw_lines(outfile, atoms): + data = np.loadtxt('lines.dat', dtype='int') + for i in data: + x0 = atoms[i[0]].position + x1 = atoms[i[1]].position + outfile.write('draw line {%.4f %.4f %.4f} {%.4f %.4f %.4f} width 3 style dashed\n'%(*x0, *x1)) + +def render_tachyon(outfile): + outfile.write('render Tachyon scene.dat tachyon -aasamples 12 %s -format png -res 1800 1800 -o s18.png\n') + outfile.write('render Tachyon scene.dat tachyon -aasamples 12 %s -format png -res 900 900 -o s09.png\n') + +def main(): + fname = sys.argv[1] + atoms = read(fname) + + with open('vmd-add.vmd', 'w') as outfile: + draw_lines(outfile, atoms) + render_tachyon(outfile) + +if __name__ == '__main__': + main() diff --git a/tools/wham/lammps/gen.py b/tools/wham/lammps/gen.py new file mode 100644 index 0000000..6791202 --- /dev/null +++ b/tools/wham/lammps/gen.py @@ -0,0 +1,48 @@ +import os, shutil, time +import numpy as np + +plumed = """ +UNITS LENGTH=A ENERGY=kcal/mol +dd: DISTANCE ATOMS=1,2 +RESTRAINT ARG=dd KAPPA=%force% AT=%distance% +PRINT ARG=dd FILE=colvar STRIDE=100 +""" + +force = 25 +data = np.linspace(2.5,6, 18) + +for i in range(len(data)): + folder = 'r%02d'%i + if not os.path.exists(folder): + os.mkdir(folder) + if 0: + shutil.copy('in.lmp', folder) + if i == 0: + shutil.copy('data.lmp.0', './%s/data.lmp'%folder) + else: + shutil.copy('data.lmp', folder) + os.chdir(folder) + o = open('plumed.dat', 'w') + control = plumed.replace('%distance%', '%.4f'%data[i]) + control = control.replace('%force%', '%.4f'%force) + o.write(control) + o.close() + if 0: + os.system('/central/home/tcheng/soft/lammps/lammps-3Mar20/src/lmp_mpi -in in.lmp') + time.sleep(1) + shutil.copy('data.eq.lmp', '../data.lmp') + os.chdir('../') + +o = open('metadata', 'w') +for i in range(len(data)): + folder = 'r%02d'%i + o.write('./%s/colvar '%folder) + o.write('%.4f %.2f \n'%(data[i], 2*force)) +o.close() + +o = open('ana.sh', 'w') +o.write('wham %.2f %.2f 100 0.01 300 0 metadata out1.dat 1000 1\n'%(data[0], data[-1])) +o.write('wham %.2f %.2f 50 0.01 300 0 metadata out2.dat 1000 1\n'%(data[0], data[-1])) +o.write('wham %.2f %.2f 25 0.01 300 0 metadata out3.dat 1000 1\n'%(data[0], data[-1])) +o.close() + diff --git a/tools/wham/lammps/r00/colvar b/tools/wham/lammps/r00/colvar new file mode 100644 index 0000000..69ebd9d --- /dev/null +++ b/tools/wham/lammps/r00/colvar @@ -0,0 +1,2002 @@ +#! FIELDS time dd + 0.000000 2.770553 + 0.100000 2.627751 + 0.200000 2.682905 + 0.300000 2.669278 + 0.400000 2.774203 + 0.500000 2.758350 + 0.600000 2.705148 + 0.700000 2.937595 + 0.800000 2.805003 + 0.900000 2.634882 + 1.000000 2.623051 + 1.100000 2.605608 + 1.200000 2.753216 + 1.300000 2.505619 + 1.400000 2.729064 + 1.500000 2.703020 + 1.600000 2.785876 + 1.700000 2.578806 + 1.800000 2.563445 + 1.900000 2.586898 + 2.000000 2.480618 + 2.100000 2.755706 + 2.200000 2.533450 + 2.300000 2.926062 + 2.400000 2.949620 + 2.500000 2.749889 + 2.600000 2.669205 + 2.700000 2.579732 + 2.800000 2.698312 + 2.900000 2.592694 + 3.000000 2.562025 + 3.100000 2.734565 + 3.200000 2.480199 + 3.300000 2.500421 + 3.400000 2.627363 + 3.500000 2.674393 + 3.600000 2.501717 + 3.700000 2.816005 + 3.800000 2.726555 + 3.900000 2.713704 + 4.000000 2.590920 + 4.100000 2.730457 + 4.200000 2.755238 + 4.300000 2.672266 + 4.400000 2.835776 + 4.500000 2.725949 + 4.600000 2.700875 + 4.700000 2.479228 + 4.800000 2.855976 + 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B +pair_coeff 3 3 lj/cut/coul/long 0.060994 3.120000 # FB FB +pair_coeff 4 4 lj/cut/coul/long 0.000000 0.000000 # Hw Hw +pair_coeff 5 5 lj/cut/coul/long 0.155425 3.165500 # Ow Ow + +minimize 1.0e-4 1.0e-6 100 1000 +reset_timestep 0 + +fix SHAKE all shake 0.0001 20 0 b 2 + +neighbor 2.0 bin +# neigh_modify delay 0 every 1 check yes + +timestep 1.0 + +variable TK equal 300.0 +variable PBAR equal 1.0 + +velocity all create ${TK} 12345 + +fix 2 all plumed plumedfile plumed.dat outfile p.log +fix TPSTAT all nvt temp ${TK} ${TK} 100 + +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density +thermo 1000 + +dump TRAJ all custom 1000 dump.lammpstrj id mol type element q x y z ix iy iz +dump_modify TRAJ element Li B F H O + +variable t equal time +compute MSD all msd com yes +variable msd equal c_MSD[4] +fix PRMSD all print 2000 "${t} ${msd}" file msd.lammps screen no + +variable vinst equal vol +fix VAVG all ave/time 10 1000 50000 v_vinst + +# restart 10000 restart1.lmp restart2.lmp + +run 200000 +write_data data.eq.lmp + + diff --git a/tools/wham/lammps/r00/log b/tools/wham/lammps/r00/log new file mode 100644 index 0000000..09633f1 --- /dev/null +++ b/tools/wham/lammps/r00/log @@ -0,0 +1,353 @@ +LAMMPS (3 Mar 2020) +Reading data file ... + orthogonal box = (0 0 0) to (13 13 13) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 231 atoms + reading velocities ... + 231 velocities + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 154 bonds + reading angles ... + 81 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000273943 secs + read_data CPU = 0.00590301 secs +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:332) + G vector (1/distance) = 0.257812 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00219313 + estimated relative force accuracy = 6.60454e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 4913 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 2 2 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Setting up cg style minimization ... + Unit style : real + Current step : 0 +Per MPI rank memory allocation (min/avg/max) = 10.38 | 10.38 | 10.38 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 243.33779 -1044.1688 56.300421 -821.0393 36634.328 + 76 243.33779 -1280.8721 83.73412 -1030.3089 -3320.9993 +Loop time of 0.633596 on 1 procs for 76 steps with 231 atoms + +98.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -987.868357703 -1197.05917745 -1197.13796349 + Force two-norm initial, final = 388.483 12.3305 + Force max component initial, final = 49.377 3.89629 + Final line search alpha, max atom move = 0.0106623 0.0415435 + Iterations, force evaluations = 76 152 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.56394 | 0.56394 | 0.56394 | 0.0 | 89.01 +Bond | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.27 +Kspace | 0.051745 | 0.051745 | 0.051745 | 0.0 | 8.17 +Neigh | 0.0087812 | 0.0087812 | 0.0087812 | 0.0 | 1.39 +Comm | 0.0054758 | 0.0054758 | 0.0054758 | 0.0 | 0.86 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.001954 | | | 0.31 + +Nlocal: 231 ave 231 max 231 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7062 ave 7062 max 7062 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 139461 ave 139461 max 139461 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 139461 +Ave neighs/atom = 603.727 +Ave special neighs/atom = 2.03463 +Neighbor list builds = 2 +Dangerous builds = 0 +Finding SHAKE clusters ... + 0 = # of size 2 clusters + 75 = # of size 3 clusters + 0 = # of size 4 clusters + 0 = # of frozen angles + find clusters CPU = 0.00012207 secs +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:332) + G vector (1/distance) = 0.257812 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00219313 + estimated relative force accuracy = 6.60454e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 4913 1000 +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 11.78 | 11.78 | 11.78 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 -1081.4585 160.96374 -1242.4223 219.27025 2491.9751 -3992.1174 300 -10974.151 2197 1.0920625 + 1000 4.1837471 -823.08035 153.12066 -976.20101 183.01462 2774.0089 -3990.3981 285.38227 743.52226 2197 1.0920625 + 2000 8.4322271 -811.67424 150.17051 -961.84475 157.09369 2808.3154 -3990.5325 279.88385 -957.19804 2197 1.0920625 + 3000 12.62751 -813.02383 166.61379 -979.63762 180.81613 2776.6869 -3991.2531 310.53041 1235.3359 2197 1.0920625 + 4000 16.817943 -791.6613 161.83246 -953.49376 180.45296 2789.7272 -3991.3715 301.61909 1691.5894 2197 1.0920625 + 5000 21.016324 -800.51196 165.90692 -966.41888 181.29321 2768.867 -3991.0857 309.21296 2006.5384 2197 1.0920625 + 6000 25.209501 -818.67919 144.02717 -962.70635 196.77486 2779.5247 -3991.2487 268.43406 4236.0769 2197 1.0920625 + 7000 29.431014 -815.8038 159.93445 -975.73825 172.00933 2794.3451 -3990.7696 298.08163 772.37767 2197 1.0920625 + 8000 33.65142 -811.44879 166.16205 -977.61083 193.99063 2762.8776 -3990.6973 309.68846 3442.7403 2197 1.0920625 + 9000 37.828242 -809.23781 180.62347 -989.86127 170.83221 2779.3594 -3991.6957 336.64128 953.66501 2197 1.0920625 + 10000 42.024761 -843.42588 141.051 -984.47689 196.27701 2762.9023 -3990.9458 262.88716 2302.4667 2197 1.0920625 + 11000 46.234399 -810.79245 162.55629 -973.34873 136.39726 2822.3707 -3990.7975 302.96814 -2958.0997 2197 1.0920625 + 12000 50.434509 -809.29152 162.61148 -971.903 182.39137 2775.2737 -3991.7422 303.07101 808.72316 2197 1.0920625 + 13000 54.639746 -799.10343 177.41607 -976.5195 168.95508 2786.8134 -3990.5762 330.66341 -1154.18 2197 1.0920625 + 14000 58.832642 -815.24491 161.95223 -977.19714 183.67446 2756.7953 -3991.1216 301.84231 21.548954 2197 1.0920625 + 15000 63.034242 -841.35648 160.833 -1002.1895 203.38061 2727.9461 -3990.5768 299.75632 1636.6658 2197 1.0920625 + 16000 67.255197 -801.02545 165.95475 -966.9802 187.51456 2792.2787 -3990.9208 309.30211 2161.9371 2197 1.0920625 + 17000 71.42021 -811.74426 167.43288 -979.17714 176.61423 2779.1401 -3991.3525 312.057 649.41642 2197 1.0920625 + 18000 75.621841 -832.84952 155.70848 -988.55801 174.26019 2769.485 -3991.4158 290.20539 651.84213 2197 1.0920625 + 19000 79.796709 -827.98259 163.44632 -991.42892 198.28191 2737.6229 -3991.3346 304.62697 2797.7581 2197 1.0920625 + 20000 83.998194 -794.30795 167.10532 -961.41327 206.46013 2750.7955 -3991.2403 311.44651 4504.642 2197 1.0920625 + 21000 88.216427 -828.33956 173.4016 -1001.7412 215.00375 2714.5611 -3991.4947 323.18135 4439.0816 2197 1.0920625 + 22000 92.429905 -817.75853 155.03713 -972.79566 185.41375 2768.0827 -3991.1892 288.95413 2267.7361 2197 1.0920625 + 23000 96.645811 -829.00783 153.80645 -982.81428 177.35185 2778.4493 -3990.1734 286.66043 548.70908 2197 1.0920625 + 24000 100.83293 -815.87038 159.55488 -975.42526 186.85396 2763.2103 -3990.0417 297.37421 893.57228 2197 1.0920625 + 25000 105.04243 -832.95707 149.82635 -982.78342 170.54938 2793.9885 -3991.1507 279.24241 -279.58435 2197 1.0920625 + 26000 109.21074 -803.82176 171.22995 -975.05171 169.14911 2784.2115 -3990.2792 319.13389 -1548.0615 2197 1.0920625 + 27000 113.40921 -798.1524 163.48509 -961.63749 175.7887 2794.1642 -3991.0729 304.69922 524.41636 2197 1.0920625 + 28000 117.61881 -803.01518 155.99747 -959.01265 153.57838 2809.1569 -3990.5209 290.744 -380.1577 2197 1.0920625 + 29000 121.80671 -775.93009 155.87591 -931.806 187.04646 2832.2282 -3989.4098 290.51743 4893.0145 2197 1.0920625 + 30000 126.01513 -824.35173 163.16945 -987.52117 201.70227 2732.9289 -3990.9117 304.11094 2704.1408 2197 1.0920625 + 31000 130.21427 -813.82449 159.7134 -973.53789 173.96882 2790.8651 -3991.1224 297.66965 853.88794 2197 1.0920625 + 32000 134.40694 -803.0647 176.08476 -979.14946 183.78215 2769.7472 -3990.1885 328.18215 723.13307 2197 1.0920625 + 33000 138.6079 -805.63141 145.69956 -951.33097 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1382.7955 2197 1.0920625 + 180000 755.42863 -820.96271 153.90117 -974.86388 166.69812 2803.0672 -3991.1896 286.83696 -126.52999 2197 1.0920625 + 181000 759.60623 -808.23275 155.57208 -963.80483 174.69965 2791.1826 -3991.2156 289.95116 1225.2802 2197 1.0920625 + 182000 763.80909 -791.15556 170.50919 -961.66475 163.28235 2810.1349 -3990.7388 317.79055 1287.2046 2197 1.0920625 + 183000 767.98348 -830.14877 150.09648 -980.24525 162.40135 2798.8636 -3989.9139 279.74589 231.0144 2197 1.0920625 + 184000 772.17027 -831.73232 145.63701 -977.36933 198.53362 2746.8493 -3989.7308 271.43445 2811.248 2197 1.0920625 + 185000 776.34897 -829.03729 154.86414 -983.90143 188.21727 2759.9932 -3990.9744 288.63171 3365.2954 2197 1.0920625 + 186000 780.57646 -778.55213 166.66406 -945.21619 190.06058 2777.9025 -3990.765 310.6241 4418.2147 2197 1.0920625 + 187000 784.78986 -826.93992 149.61595 -976.55586 188.99327 2777.9494 -3991.3157 278.85027 3187.7767 2197 1.0920625 + 188000 788.96945 -773.30897 169.33653 -942.6455 192.51502 2786.1179 -3990.4502 315.60498 4943.5734 2197 1.0920625 + 189000 793.14088 -800.05223 154.29541 -954.34764 194.39551 2783.8464 -3991.055 287.57173 3848.0988 2197 1.0920625 + 190000 797.34145 -804.53695 180.17042 -984.70737 180.78552 2757.1885 -3990.3763 335.7969 1442.2392 2197 1.0920625 + 191000 801.50894 -824.60645 154.10404 -978.71049 149.18188 2802.1696 -3990.8495 287.21507 -1884.8922 2197 1.0920625 + 192000 805.70409 -812.92965 160.56427 -973.49392 158.37893 2789.5916 -3990.6746 299.25548 -1342.4013 2197 1.0920625 + 193000 809.89803 -831.87039 146.09881 -977.96919 158.48872 2794.1996 -3991.5833 272.29512 -1790.8082 2197 1.0920625 + 194000 814.11269 -815.1562 149.79559 -964.95179 153.29565 2819.739 -3990.5835 279.18509 -1309.0494 2197 1.0920625 + 195000 818.2896 -822.31999 173.0078 -995.32779 205.89282 2735.9178 -3990.6524 322.4474 2829.4225 2197 1.0920625 + 196000 822.49673 -792.69003 164.72611 -957.41613 170.989 2802.7033 -3990.6523 307.0122 2151.0371 2197 1.0920625 + 197000 826.71487 -801.28124 158.00881 -959.29005 162.85578 2804.3938 -3990.462 294.49268 645.6737 2197 1.0920625 + 198000 830.91227 -821.36541 157.55051 -978.91592 168.65098 2785.9911 -3990.3093 293.6385 282.29201 2197 1.0920625 + 199000 835.09591 -835.7644 169.69887 -1005.4633 194.79301 2739.7485 -3990.8295 316.28031 2053.582 2197 1.0920625 + 200000 839.30473 -821.2525 156.18498 -977.43748 165.69167 2781.2363 -3990.7788 291.09347 343.77919 2197 1.0920625 +Loop time of 839.305 on 1 procs for 200000 steps with 231 atoms + +Performance: 20.588 ns/day, 1.166 hours/ns, 238.292 timesteps/s +99.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 726.63 | 726.63 | 726.63 | 0.0 | 86.58 +Bond | 1.6838 | 1.6838 | 1.6838 | 0.0 | 0.20 +Kspace | 68.392 | 68.392 | 68.392 | 0.0 | 8.15 +Neigh | 26.742 | 26.742 | 26.742 | 0.0 | 3.19 +Comm | 7.0731 | 7.0731 | 7.0731 | 0.0 | 0.84 +Output | 0.17229 | 0.17229 | 0.17229 | 0.0 | 0.02 +Modify | 7.3315 | 7.3315 | 7.3315 | 0.0 | 0.87 +Other | | 1.279 | | | 0.15 + +Nlocal: 231 ave 231 max 231 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7020 ave 7020 max 7020 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 139849 ave 139849 max 139849 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 139849 +Ave neighs/atom = 605.407 +Ave special neighs/atom = 2.03463 +Neighbor list builds = 6418 +Dangerous builds = 0 +System init for write_data ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:332) + G vector (1/distance) = 0.257812 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00219313 + estimated relative force accuracy = 6.60454e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 4913 1000 +Total wall time: 0:14:00 diff --git a/tools/wham/lammps/r00/log.lammps b/tools/wham/lammps/r00/log.lammps new file mode 100644 index 0000000..99227cd --- /dev/null +++ b/tools/wham/lammps/r00/log.lammps @@ -0,0 +1,405 @@ +LAMMPS (3 Mar 2020) +# created by fftool + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic + +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style hybrid lj/cut/coul/long 12.0 12.0 +pair_modify mix geometric tail yes +kspace_style pppm 1.0e-5 + +read_data data.lmp + orthogonal box = (0 0 0) to (13 13 13) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 231 atoms + reading velocities ... + 231 velocities + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 154 bonds + reading angles ... + 81 angles + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000273943 secs + read_data CPU = 0.00590301 secs +# read_restart restart1.lmp + +pair_coeff 1 1 lj/cut/coul/long 0.018279 2.126000 # Li Li +pair_coeff 2 2 lj/cut/coul/long 0.095005 3.580000 # B B +pair_coeff 3 3 lj/cut/coul/long 0.060994 3.120000 # FB FB +pair_coeff 4 4 lj/cut/coul/long 0.000000 0.000000 # Hw Hw +pair_coeff 5 5 lj/cut/coul/long 0.155425 3.165500 # Ow Ow + +minimize 1.0e-4 1.0e-6 100 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:332) + G vector (1/distance) = 0.257812 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00219313 + estimated relative force accuracy = 6.60454e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 4913 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 2 2 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.38 | 10.38 | 10.38 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 243.33779 -1044.1688 56.300421 -821.0393 36634.328 + 76 243.33779 -1280.8721 83.73412 -1030.3089 -3320.9993 +Loop time of 0.633596 on 1 procs for 76 steps with 231 atoms + +98.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -987.868357703 -1197.05917745 -1197.13796349 + Force two-norm initial, final = 388.483 12.3305 + Force max component initial, final = 49.377 3.89629 + Final line search alpha, max atom move = 0.0106623 0.0415435 + Iterations, force evaluations = 76 152 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.56394 | 0.56394 | 0.56394 | 0.0 | 89.01 +Bond | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.27 +Kspace | 0.051745 | 0.051745 | 0.051745 | 0.0 | 8.17 +Neigh | 0.0087812 | 0.0087812 | 0.0087812 | 0.0 | 1.39 +Comm | 0.0054758 | 0.0054758 | 0.0054758 | 0.0 | 0.86 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.001954 | | | 0.31 + +Nlocal: 231 ave 231 max 231 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7062 ave 7062 max 7062 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 139461 ave 139461 max 139461 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 139461 +Ave neighs/atom = 603.727 +Ave special neighs/atom = 2.03463 +Neighbor list builds = 2 +Dangerous builds = 0 +reset_timestep 0 + +fix SHAKE all shake 0.0001 20 0 b 2 + 0 = # of size 2 clusters + 75 = # of size 3 clusters + 0 = # of size 4 clusters + 0 = # of frozen angles + find clusters CPU = 0.00012207 secs + +neighbor 2.0 bin +# neigh_modify delay 0 every 1 check yes + +timestep 1.0 + +variable TK equal 300.0 +variable PBAR equal 1.0 + +velocity all create ${TK} 12345 +velocity all create 300 12345 + +fix 2 all plumed plumedfile plumed.dat outfile p.log +fix TPSTAT all nvt temp ${TK} ${TK} 100 +fix TPSTAT all nvt temp 300 ${TK} 100 +fix TPSTAT all nvt temp 300 300 100 + +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density +thermo 1000 + +dump TRAJ all custom 1000 dump.lammpstrj id mol type element q x y z ix iy iz +dump_modify TRAJ element Li B F H O + +variable t equal time +compute MSD all msd com yes +variable msd equal c_MSD[4] +fix PRMSD all print 2000 "${t} ${msd}" file msd.lammps screen no + +variable vinst equal vol +fix VAVG all ave/time 10 1000 50000 v_vinst + +# restart 10000 restart1.lmp restart2.lmp + +run 200000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:332) + G vector (1/distance) = 0.257812 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00219313 + estimated relative force accuracy = 6.60454e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 4913 1000 +Per MPI rank memory allocation (min/avg/max) = 11.78 | 11.78 | 11.78 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 -1081.4585 160.96374 -1242.4223 219.27025 2491.9751 -3992.1174 300 -10974.151 2197 1.0920625 + 1000 4.1837471 -823.08035 153.12066 -976.20101 183.01462 2774.0089 -3990.3981 285.38227 743.52226 2197 1.0920625 + 2000 8.4322271 -811.67424 150.17051 -961.84475 157.09369 2808.3154 -3990.5325 279.88385 -957.19804 2197 1.0920625 + 3000 12.62751 -813.02383 166.61379 -979.63762 180.81613 2776.6869 -3991.2531 310.53041 1235.3359 2197 1.0920625 + 4000 16.817943 -791.6613 161.83246 -953.49376 180.45296 2789.7272 -3991.3715 301.61909 1691.5894 2197 1.0920625 + 5000 21.016324 -800.51196 165.90692 -966.41888 181.29321 2768.867 -3991.0857 309.21296 2006.5384 2197 1.0920625 + 6000 25.209501 -818.67919 144.02717 -962.70635 196.77486 2779.5247 -3991.2487 268.43406 4236.0769 2197 1.0920625 + 7000 29.431014 -815.8038 159.93445 -975.73825 172.00933 2794.3451 -3990.7696 298.08163 772.37767 2197 1.0920625 + 8000 33.65142 -811.44879 166.16205 -977.61083 193.99063 2762.8776 -3990.6973 309.68846 3442.7403 2197 1.0920625 + 9000 37.828242 -809.23781 180.62347 -989.86127 170.83221 2779.3594 -3991.6957 336.64128 953.66501 2197 1.0920625 + 10000 42.024761 -843.42588 141.051 -984.47689 196.27701 2762.9023 -3990.9458 262.88716 2302.4667 2197 1.0920625 + 11000 46.234399 -810.79245 162.55629 -973.34873 136.39726 2822.3707 -3990.7975 302.96814 -2958.0997 2197 1.0920625 + 12000 50.434509 -809.29152 162.61148 -971.903 182.39137 2775.2737 -3991.7422 303.07101 808.72316 2197 1.0920625 + 13000 54.639746 -799.10343 177.41607 -976.5195 168.95508 2786.8134 -3990.5762 330.66341 -1154.18 2197 1.0920625 + 14000 58.832642 -815.24491 161.95223 -977.19714 183.67446 2756.7953 -3991.1216 301.84231 21.548954 2197 1.0920625 + 15000 63.034242 -841.35648 160.833 -1002.1895 203.38061 2727.9461 -3990.5768 299.75632 1636.6658 2197 1.0920625 + 16000 67.255197 -801.02545 165.95475 -966.9802 187.51456 2792.2787 -3990.9208 309.30211 2161.9371 2197 1.0920625 + 17000 71.42021 -811.74426 167.43288 -979.17714 176.61423 2779.1401 -3991.3525 312.057 649.41642 2197 1.0920625 + 18000 75.621841 -832.84952 155.70848 -988.55801 174.26019 2769.485 -3991.4158 290.20539 651.84213 2197 1.0920625 + 19000 79.796709 -827.98259 163.44632 -991.42892 198.28191 2737.6229 -3991.3346 304.62697 2797.7581 2197 1.0920625 + 20000 83.998194 -794.30795 167.10532 -961.41327 206.46013 2750.7955 -3991.2403 311.44651 4504.642 2197 1.0920625 + 21000 88.216427 -828.33956 173.4016 -1001.7412 215.00375 2714.5611 -3991.4947 323.18135 4439.0816 2197 1.0920625 + 22000 92.429905 -817.75853 155.03713 -972.79566 185.41375 2768.0827 -3991.1892 288.95413 2267.7361 2197 1.0920625 + 23000 96.645811 -829.00783 153.80645 -982.81428 177.35185 2778.4493 -3990.1734 286.66043 548.70908 2197 1.0920625 + 24000 100.83293 -815.87038 159.55488 -975.42526 186.85396 2763.2103 -3990.0417 297.37421 893.57228 2197 1.0920625 + 25000 105.04243 -832.95707 149.82635 -982.78342 170.54938 2793.9885 -3991.1507 279.24241 -279.58435 2197 1.0920625 + 26000 109.21074 -803.82176 171.22995 -975.05171 169.14911 2784.2115 -3990.2792 319.13389 -1548.0615 2197 1.0920625 + 27000 113.40921 -798.1524 163.48509 -961.63749 175.7887 2794.1642 -3991.0729 304.69922 524.41636 2197 1.0920625 + 28000 117.61881 -803.01518 155.99747 -959.01265 153.57838 2809.1569 -3990.5209 290.744 -380.1577 2197 1.0920625 + 29000 121.80671 -775.93009 155.87591 -931.806 187.04646 2832.2282 -3989.4098 290.51743 4893.0145 2197 1.0920625 + 30000 126.01513 -824.35173 163.16945 -987.52117 201.70227 2732.9289 -3990.9117 304.11094 2704.1408 2197 1.0920625 + 31000 130.21427 -813.82449 159.7134 -973.53789 173.96882 2790.8651 -3991.1224 297.66965 853.88794 2197 1.0920625 + 32000 134.40694 -803.0647 176.08476 -979.14946 183.78215 2769.7472 -3990.1885 328.18215 723.13307 2197 1.0920625 + 33000 138.6079 -805.63141 145.69956 -951.33097 158.95093 2822.5817 -3991.2287 271.55101 -1019.9306 2197 1.0920625 + 34000 142.77238 -833.13077 173.19077 -1006.3215 181.91102 2742.6556 -3991.2143 322.78841 -382.39515 2197 1.0920625 + 35000 146.94517 -831.67351 160.42799 -992.1015 224.17529 2713.2731 -3990.9632 299.00148 4851.5641 2197 1.0920625 + 36000 151.12945 -816.30869 167.94141 -984.2501 194.38023 2746.7371 -3991.2725 313.00479 1441.4581 2197 1.0920625 + 37000 155.32472 -837.08365 152.70235 -989.786 187.55359 2748.1446 -3990.7171 284.60263 -178.4332 2197 1.0920625 + 38000 159.49656 -827.18918 156.67869 -983.86787 196.95031 2758.7374 -3991.2544 292.01362 1991.7983 2197 1.0920625 + 39000 163.65937 -805.26228 170.79836 -976.06064 149.11642 2812.6291 -3991.4183 318.3295 -1972.8117 2197 1.0920625 + 40000 167.82145 -830.73174 148.96098 -979.69272 157.91855 2795.4079 -3990.9287 277.62958 -1678.8251 2197 1.0920625 + 41000 172.01353 -815.61681 162.62326 -978.24008 188.22791 2759.6374 -3991.3164 303.09297 2063.9078 2197 1.0920625 + 42000 176.18721 -829.3594 164.54841 -993.90781 191.56432 2746.6443 -3991.9638 306.681 2138.5921 2197 1.0920625 + 43000 180.36879 -805.32513 164.70413 -970.02927 188.9506 2768.4123 -3990.4798 306.97124 1819.0047 2197 1.0920625 + 44000 184.57822 -826.96893 150.33917 -977.3081 172.78463 2795.7245 -3991.2793 280.1982 -218.38964 2197 1.0920625 + 45000 188.77923 -793.08527 181.41691 -974.50218 155.18527 2805.4098 -3990.945 338.12008 -1931.3145 2197 1.0920625 + 46000 192.99128 -808.54917 160.48712 -969.03628 199.44397 2754.5845 -3990.5889 299.11168 2450.2222 2197 1.0920625 + 47000 197.18867 -844.4146 146.00168 -990.41629 172.48719 2780.2064 -3990.9103 272.11411 -614.67324 2197 1.0920625 + 48000 201.3774 -834.67907 166.58009 -1001.2592 174.46432 2761.3937 -3991.3863 310.4676 -1741.767 2197 1.0920625 + 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173.0078 -995.32779 205.89282 2735.9178 -3990.6524 322.4474 2829.4225 2197 1.0920625 + 196000 822.49673 -792.69003 164.72611 -957.41613 170.989 2802.7033 -3990.6523 307.0122 2151.0371 2197 1.0920625 + 197000 826.71487 -801.28124 158.00881 -959.29005 162.85578 2804.3938 -3990.462 294.49268 645.6737 2197 1.0920625 + 198000 830.91227 -821.36541 157.55051 -978.91592 168.65098 2785.9911 -3990.3093 293.6385 282.29201 2197 1.0920625 + 199000 835.09591 -835.7644 169.69887 -1005.4633 194.79301 2739.7485 -3990.8295 316.28031 2053.582 2197 1.0920625 + 200000 839.30473 -821.2525 156.18498 -977.43748 165.69167 2781.2363 -3990.7788 291.09347 343.77919 2197 1.0920625 +Loop time of 839.305 on 1 procs for 200000 steps with 231 atoms + +Performance: 20.588 ns/day, 1.166 hours/ns, 238.292 timesteps/s +99.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 726.63 | 726.63 | 726.63 | 0.0 | 86.58 +Bond | 1.6838 | 1.6838 | 1.6838 | 0.0 | 0.20 +Kspace | 68.392 | 68.392 | 68.392 | 0.0 | 8.15 +Neigh | 26.742 | 26.742 | 26.742 | 0.0 | 3.19 +Comm | 7.0731 | 7.0731 | 7.0731 | 0.0 | 0.84 +Output | 0.17229 | 0.17229 | 0.17229 | 0.0 | 0.02 +Modify | 7.3315 | 7.3315 | 7.3315 | 0.0 | 0.87 +Other | | 1.279 | | | 0.15 + +Nlocal: 231 ave 231 max 231 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7020 ave 7020 max 7020 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 139849 ave 139849 max 139849 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 139849 +Ave neighs/atom = 605.407 +Ave special neighs/atom = 2.03463 +Neighbor list builds = 6418 +Dangerous builds = 0 +write_data data.eq.lmp +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:332) + G vector (1/distance) = 0.257812 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00219313 + estimated relative force accuracy = 6.60454e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 4913 1000 + + +Total wall time: 0:14:00 diff --git a/tools/wham/lammps/r00/msd.lammps b/tools/wham/lammps/r00/msd.lammps new file mode 100644 index 0000000..c2d5d3e --- /dev/null +++ b/tools/wham/lammps/r00/msd.lammps @@ -0,0 +1,102 @@ +# Fix print output for fix PRMSD +0 0.000344843731680568 +2000 2.94331920422991 +4000 6.71572293523399 +6000 9.90039058169717 +8000 10.9636572677509 +10000 12.6913628235716 +12000 14.5782540620969 +14000 19.0241500353001 +16000 19.45503529314 +18000 20.3911098177828 +20000 20.771567041412 +22000 23.6215821507995 +24000 25.8962169556604 +26000 26.9027277869931 +28000 29.8160246192188 +30000 31.3456479750321 +32000 33.0984287877157 +34000 36.1067437716331 +36000 34.207289075793 +38000 36.2515710547096 +40000 37.3525946145035 +42000 39.4948248442879 +44000 41.9749721131598 +46000 41.3675297457912 +48000 42.7468113847654 +50000 41.7875875226283 +52000 45.2522029559386 +54000 49.1485883541517 +56000 50.3640929482611 +58000 51.6046658162729 +60000 50.8550321864252 +62000 52.787613996837 +64000 56.3800642982919 +66000 56.9229710942592 +68000 59.9805184874679 +70000 62.3829278635074 +72000 68.4149271511991 +74000 70.6261199612093 +76000 74.5160396509006 +78000 71.2045776678022 +80000 77.8324545062948 +82000 81.5174558085607 +84000 81.1587758742422 +86000 85.9326905136303 +88000 87.4223156093973 +90000 88.9735111823159 +92000 94.0430401033085 +94000 94.2805660570737 +96000 96.5670723247491 +98000 99.0469375814254 +100000 102.619228894267 +102000 108.921718168103 +104000 108.653226568637 +106000 110.801791411994 +108000 114.930021564215 +110000 117.714029773999 +112000 121.387319577109 +114000 119.742669320839 +116000 116.661469188589 +118000 122.941044398281 +120000 123.106324853952 +122000 126.123776726902 +124000 130.355823244593 +126000 131.188494148989 +128000 138.647488057764 +130000 141.441295846246 +132000 148.045155170117 +134000 150.568448713064 +136000 155.153425201635 +138000 158.859605666484 +140000 156.352150721145 +142000 159.031791327962 +144000 161.27790616416 +146000 166.622214823284 +148000 170.662047080692 +150000 176.353110009414 +152000 183.98657709229 +154000 188.616408310218 +156000 194.046133989051 +158000 200.323314504275 +160000 200.131427919519 +162000 200.432203352516 +164000 206.854019933489 +166000 212.176282567016 +168000 219.764547701839 +170000 229.006570202978 +172000 230.828583040401 +174000 231.634192391755 +176000 227.896132778651 +178000 232.632275775082 +180000 239.336415324641 +182000 243.067494233157 +184000 245.74952185453 +186000 249.436129790136 +188000 263.337766615078 +190000 264.8090368944 +192000 263.365884111579 +194000 264.78602217661 +196000 269.704419235115 +198000 269.019787653776 +200000 267.5256613677 diff --git a/tools/wham/lammps/r00/p.log b/tools/wham/lammps/r00/p.log new file mode 100644 index 0000000..b65d301 --- /dev/null +++ b/tools/wham/lammps/r00/p.log @@ -0,0 +1,58 @@ +PLUMED: PLUMED is starting +PLUMED: Version: 2.6.0 (git: Unknown) compiled on Mar 17 2020 at 21:00:13 +PLUMED: Please cite these papers when using PLUMED [1][2] +PLUMED: For further information see the PLUMED web page at http://www.plumed.org +PLUMED: Root: /central/home/tcheng/soft/lammps/lammps-3Mar20/lib/plumed/plumed2/lib/plumed +PLUMED: For installed feature, see /central/home/tcheng/soft/lammps/lammps-3Mar20/lib/plumed/plumed2/lib/plumed/src/config/config.txt +PLUMED: Molecular dynamics engine: LAMMPS +PLUMED: Precision of reals: 8 +PLUMED: Running over 1 node +PLUMED: Number of threads: 1 +PLUMED: Cache line size: 512 +PLUMED: Number of atoms: 231 +PLUMED: File suffix: +PLUMED: FILE: plumed.dat +PLUMED: Action UNITS +PLUMED: with label @0 +PLUMED: length: A = 0.1 nm +PLUMED: energy: kcal/mol = 4.184 kj/mol +PLUMED: time: ps +PLUMED: charge: e +PLUMED: mass: amu +PLUMED: using physical units +PLUMED: inside PLUMED, Boltzmann constant is 0.0019872 +PLUMED: Action DISTANCE +PLUMED: with label dd +PLUMED: between atoms 1 2 +PLUMED: using periodic boundary conditions +PLUMED: Action RESTRAINT +PLUMED: with label @2 +PLUMED: with arguments dd +PLUMED: added component to this action: @2.bias +PLUMED: at 2.500000 +PLUMED: with harmonic force constant 25.000000 +PLUMED: and linear force constant 0.000000 +PLUMED: added component to this action: @2.force2 +PLUMED: Action PRINT +PLUMED: with label @3 +PLUMED: with stride 100 +PLUMED: with arguments dd +PLUMED: on file colvar +PLUMED: with format %f +PLUMED: END FILE: plumed.dat +PLUMED: Timestep: 0.001000 +PLUMED: KbT has not been set by the MD engine +PLUMED: It should be set by hand where needed +PLUMED: Relevant bibliography: +PLUMED: [1] The PLUMED consortium, Nat. Methods 16, 670 (2019) +PLUMED: [2] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014) +PLUMED: Please read and cite where appropriate! +PLUMED: Finished setup +PLUMED: Cycles Total Average Minumum Maximum +PLUMED: 1 3.650260 3.650260 3.650260 3.650260 +PLUMED: 1 Prepare dependencies 200001 0.091680 0.000000 0.000000 0.000524 +PLUMED: 2 Sharing data 200001 0.558768 0.000003 0.000002 0.000061 +PLUMED: 3 Waiting for data 200001 0.116479 0.000001 0.000000 0.000031 +PLUMED: 4 Calculating (forward loop) 200001 0.863178 0.000004 0.000004 0.000058 +PLUMED: 5 Applying (backward loop) 200001 0.938881 0.000005 0.000004 0.000118 +PLUMED: 6 Update 200001 0.067181 0.000000 0.000000 0.001951 diff --git a/tools/wham/lammps/r00/pbs.lammps b/tools/wham/lammps/r00/pbs.lammps new file mode 100755 index 0000000..2ec57fd --- /dev/null +++ b/tools/wham/lammps/r00/pbs.lammps @@ -0,0 +1,13 @@ +#!/bin/bash + +#SBATCH -A wag +#SBATCH -J jobs +#SBATCH --mem-per-cpu=4G # memory per CPU core +#SBATCH -o gromacs%j.%N.out +#SBATCH --time=2:00:00 # walltime +#SBATCH --ntasks=1 # number of processor cores (i.e. tasks) +#SBATCH --nodes=1 + + +cd $SLURM_SUBMIT_DIR +~/soft/lammps/lammps-3Mar20/src/lmp_mpi -in in.lmp > log diff --git a/tools/wham/lammps/r00/plumed.dat b/tools/wham/lammps/r00/plumed.dat new file mode 100644 index 0000000..07ffb4a --- /dev/null +++ b/tools/wham/lammps/r00/plumed.dat @@ -0,0 +1,5 @@ + +UNITS LENGTH=A ENERGY=kcal/mol +dd: DISTANCE ATOMS=1,2 +RESTRAINT ARG=dd KAPPA=25.0000 AT=2.5000 +PRINT ARG=dd FILE=colvar STRIDE=100 diff --git a/tools/wham/note b/tools/wham/note new file mode 100644 index 0000000..745d5c3 --- /dev/null +++ b/tools/wham/note @@ -0,0 +1,3 @@ +http://membrane.urmc.rochester.edu/sites/default/files/wham/wham_talk.pdf +http://www.alchemistry.org/wiki/Weighted_Histogram_Analysis_Method + diff --git a/tools/wham/plot-wham-test.py b/tools/wham/plot-wham-test.py new file mode 100644 index 0000000..d9c9593 --- /dev/null +++ b/tools/wham/plot-wham-test.py @@ -0,0 +1,53 @@ +import numpy as np +import matplotlib.pyplot as plt +import matplotlib.mlab as mlab + +def plot_out(): + data = np.loadtxt('out.dat') + data = data.transpose() + plt.plot(data[0], data[1]) + plt.show() + print(data) + +def plot_out_all(): + data = np.loadtxt('out1.dat') + data = data.transpose() + plt.errorbar(data[0], data[1]*0.043, data[2]*0.043, label='out1') + + data = np.loadtxt('out2.dat') + data = data.transpose() + plt.errorbar(data[0], data[1]*0.043, data[2]*0.043, label='out2') + + data = np.loadtxt('out3.dat') + data = data.transpose() + plt.errorbar(data[0], data[1]*0.043, data[2]*0.043, label='out3') + plt.legend() + plt.savefig('md.png') + plt.show() + print(data) + +def plot_meta(): + fnames = [] + f = open('metadata', 'r') + for i in f: + tokens = i.strip().split() + if len(tokens) == 3: + fnames.append(tokens[0]) + f.close() + + for i in fnames: + data = np.loadtxt(i) + data = data.transpose() + hist, bins = np.histogram(data[1], 20) + print(hist, bins) + mu = 100 + sigma = 15 + #y = mlab.normpdf(bins, mu, sigma) + plt.plot(bins[1:], hist, '--') + plt.legend() + plt.show() + +#plot_meta() +plot_out_all() + + diff --git a/tools/wham/plot-wham.py b/tools/wham/plot-wham.py new file mode 100644 index 0000000..d2e1d35 --- /dev/null +++ b/tools/wham/plot-wham.py @@ -0,0 +1,63 @@ +import numpy as np +import matplotlib.pyplot as plt +import matplotlib.mlab as mlab + +def plot_out(): + data = np.loadtxt('out3.dat') + data = data.transpose() + if 0: + plt.plot(data[0], data[1]) + if 1: + plt.errorbar(data[0], data[1]*0.043, data[2]*0.043, label='out3') + plt.xlabel('Collective Variable', size=14) + plt.ylabel('Free Energy (eV)', size=14) + plt.savefig('fe.png', dpi=600) + plt.show() + +def plot_out_all(): + data = np.loadtxt('out1.dat') + data = data.transpose() + plt.errorbar(data[0], data[1]*0.043, data[2]*0.043, label='out1') + + data = np.loadtxt('out2.dat') + data = data.transpose() + plt.errorbar(data[0], data[1]*0.043, data[2]*0.043, label='out2') + + data = np.loadtxt('out3.dat') + data = data.transpose() + plt.errorbar(data[0], data[1]*0.043, data[2]*0.043, label='out3') + plt.legend() + plt.savefig('md.png') + plt.show() + +def plot_meta(): + fnames = [] + f = open('metadata', 'r') + for i in f: + tokens = i.strip().split() + if len(tokens) == 3: + fnames.append(tokens[0]) + f.close() + + for i in fnames: + data = np.loadtxt(i) + data = data.transpose() + hist, bins = np.histogram(data[1], 20) + print(hist, bins) + mu = 100 + sigma = 15 + #y = mlab.normpdf(bins, mu, sigma) + plt.plot(bins[1:], hist, '--') + plt.xlabel('Collective Variable', size=14) + plt.ylabel('Counts (N)', size=14) + plt.savefig('individual.png', dpi=300) + plt.show() + +if 0: + plot_meta() +if 0: + plot_out_all() +if 1: + plot_out() + +