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  • # Step PE KE TE Drift T P

    Transféré par

    BikashGupta
    12 vues1 page
    The document reports the results of a molecular dynamics simulation of a Lennard-Jones fluid. It summarizes key simulation parameters like the system size (N=216 particles), cutoff radius, and time step. It then lists the potential energy (PE), kinetic energy (KE), temperature (T), and pressure (P) over 45 timesteps as the simulation progresses, showing the system equilibrating over time.

    Description originale:

    rho=0.80 for nano analysis

    Titre original

    rho=0.80

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    The document reports the results of a molecular dynamics simulation of a Lennard-Jones fluid. It summarizes key simulation parameters like the system size (N=216 particles), cutoff radius, and time step. It then lists the potential energy (PE), kinetic energy (KE), temperature (T), and pressure (P) over 45 timesteps as the simulation progresses, showing the system equilibrating over time.

    Droits d'auteur :

    © All Rights Reserved
    Téléchargez comme PDF, TXT ou lisez en ligne sur Scribd
    Signaler comme contenu inapproprié
    12 vues1 page

    # Step PE KE TE Drift T P

    Transféré par

    BikashGupta
    The document reports the results of a molecular dynamics simulation of a Lennard-Jones fluid. It summarizes key simulation parameters like the system size (N=216 particles), cutoff radius, and time step. It then lists the potential energy (PE), kinetic energy (KE), temperature (T), and pressure (P) over 45 timesteps as the simulation progresses, showing the system equilibrating over time.

    Droits d'auteur :

    © All Rights Reserved
    Téléchargez comme PDF, TXT ou lisez en ligne sur Scribd
    Signaler comme contenu inapproprié
    sur 1

    # NVE MD Simulation of a Lennard-Jones fluid

    # L = 6.46330; rho = 0.80000; N = 216; rc = 1E+20


    # nSteps 100000, seed 23410981, dt 0.001

    AVG= -1159.46 338.5362578 -820.928 2.74E-06 1.044864984 1.454579 T vs step time for rho=0.80
    1.4
    # step PE KE TE drift T P
    0 0 -1196.69 375.75651 -820.936 1.24E-05 1.15974 0.19382
    1 0.001 -1196.43 375.49658 -820.936 1.25E-05 1.15894 0.19858 1.2
    2 0.002 -1195.99 375.0495 -820.936 1.26E-05 1.15756 0.20658
    3 0.003 -1195.35 374.41452 -820.936 1.27E-05 1.1556 0.21784 1
    4 0.004 -1194.53 373.59064 -820.936 1.28E-05 1.15306 0.23235
    5 0.005 -1193.51 372.57669 -820.936 1.30E-05 1.14993 0.25015
    0.8
    6 0.006 -1192.31 371.37132 -820.936 1.32E-05 1.14621 0.27122

    Temp.
    7 0.007 -1190.91 369.973 -820.937 1.34E-05 1.14189 0.2956
    8 0.008 -1189.32 368.38009 -820.937 1.37E-05 1.13698 0.32328 0.6
    9 0.009 -1187.53 366.59081 -820.937 1.40E-05 1.13145 0.35429
    10 0.01 -1185.54 364.60335 -820.937 1.42E-05 1.12532 0.38864
    0.4
    11 0.011 -1183.35 362.41585 -820.938 1.45E-05 1.11857 0.42634
    12 0.012 -1180.96 360.02647 -820.938 1.48E-05 1.11119 0.46741
    13 0.013 -1178.37 357.43348 -820.938 1.51E-05 1.10319 0.51184 0.2
    14 0.014 -1175.57 354.63529 -820.938 1.54E-05 1.09455 0.55965
    15 0.015 -1172.57 351.63055 -820.939 1.57E-05 1.08528 0.61082 0
    16 0.016 -1169.36 348.41824 -820.939 1.60E-05 1.07536 0.66537 0 20 40 60 80 100 120
    17 0.017 -1165.94 344.99776 -820.939 1.62E-05 1.06481 0.72327 time
    18 0.018 -1162.31 341.36906 -820.939 1.64E-05 1.05361 0.78449
    19 0.019 -1158.47 337.5328 -820.939 1.65E-05 1.04177 0.84901
    20 0.02 -1154.43 333.49043 -820.939 1.66E-05 1.02929 0.91678
    21 0.021 -1150.18 329.2444 -820.939 1.65E-05 1.01619 0.98773
    22 0.022 -1145.74 324.7983 -820.939 1.64E-05 1.00246 1.06179
    23 0.023 -1141.1 320.15707 -820.939 1.62E-05 0.98814 1.13885
    24 0.024 -1136.27 315.32713 -820.939 1.58E-05 0.97323 1.2188
    25 0.025 -1131.25 310.31664 -820.938 1.53E-05 0.95777 1.30148
    26 0.026 -1126.07 305.13561 -820.938 1.47E-05 0.94178 1.38674
    27 0.027 -1120.73 299.7961 -820.937 1.38E-05 0.9253 1.47436
    28 0.028 -1115.25 294.31234 -820.936 1.28E-05 0.90837 1.56411
    29 0.029 -1109.64 288.70087 -820.935 1.16E-05 0.89105 1.65573
    30 0.03 -1103.91 282.98057 -820.934 1.02E-05 0.8734 1.74892
    31 0.031 -1098.11 277.17266 -820.933 8.62E-06 0.85547 1.84336
    32 0.032 -1092.23 271.30067 -820.931 6.84E-06 0.83735 1.93869
    33 0.033 -1086.32 265.39025 -820.93 4.91E-06 0.81911 2.0345
    34 0.034 -1080.4 259.46897 -820.928 2.82E-06 0.80083 2.1304
    35 0.035 -1074.49 253.56597 -820.926 6.33E-07 0.78261 2.22595
    36 0.036 -1068.64 247.71158 -820.924 -1.62E-06 0.76454 2.32069
    37 0.037 -1062.86 241.93679 -820.922 -3.90E-06 0.74672 2.41417
    38 0.038 -1057.19 236.27275 -820.921 -6.17E-06 0.72924 2.50593
    39 0.039 -1051.67 230.75012 -820.919 -8.37E-06 0.71219 2.59551
    40 0.04 -1046.32 225.39852 -820.917 -1.05E-05 0.69567 2.68248
    41 0.041 -1041.16 220.2459 -820.915 -1.24E-05 0.67977 2.76643
    42 0.042 -1036.23 215.318 -820.914 -1.41E-05 0.66456 2.84697
    43 0.043 -1031.55 210.63785 -820.913 -1.56E-05 0.65012 2.92378
    44 0.044 -1027.14 206.22539 -820.912 -1.68E-05 0.6365 2.99654
    45 0.045 -1023.01 202.09721 -820.911 -1.78E-05 0.62376 3.065

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