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- # -*- coding: utf-8 -*-
- """
- Author: Shihab Ahmed
- Created on Tue Oct 22 01:46:52 2024
- """
- import magnolia.log_parser_FHB as lfp
- import matplotlib.pyplot as plt
- import pandas as pd
- # mplt.custom_plot_features(minorticks=True)
- plt.style.use('default')
- plt.rcParams['font.size']=15
- fig, ax = plt.subplots(dpi=350)
- #---NPT1:600K,2atm(100ps)
- dirr=r"C:\Users\arup2\OneDrive - University of California Merced\Desktop\LAMMPS\borgstore\ARLOI\ARLOI-V1\7_A0001-5_eq_NPT-NPT-NVT_Pro_2ramp\A0002\Equilibration"
- logfile = dirr+r'\log.lammps'
- thermo1 = lfp.thermo_panda(logfile, serial=2, timestep=0.25, zero_ref='time')
- #---NPT2:600->300K,2->1atm(50ps)---NPT3:300K,1atm(100ps)
- dirr=r"C:\Users\arup2\OneDrive - University of California Merced\Desktop\LAMMPS\borgstore\ARLOI\ARLOI-V1\8_ARLOI_Down_to_300K\A0002\Equilibration\Sim-1"
- logfile = dirr+r'\log.lammps'
- thermo2 = lfp.thermo_panda(logfile, serial=[1,2], timestep=0.25)
- thermo=pd.concat([thermo1, thermo2], axis='rows')
- ax.plot(thermo['Time'],thermo['Density'], label='Eq$_{new}$')
- #---NPT:300K,1atm(400ps)
- dirr=r"C:\Users\arup2\OneDrive - University of California Merced\Desktop\LAMMPS\borgstore\ARLOI\ARLOI-V1\4_ARLOI_24-09-07--22-34-03\20_PAO-OH_15_A0001\Equilibrate\Sim-1"
- logfile = dirr+r'\log.lammps'
- thermo = lfp.thermo_panda(logfile, serial=3, timestep=0.25, zero_ref='time')
- ax.plot(thermo['Time'],thermo['Density'], label='Eq$_{old}$')
- ax.set_xlabel('Time (ps)')
- ax.set_ylabel('Density (g/cm$^3$)')
- plt.legend()
- plt.grid()
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