forked from lijiext/lammps
98 lines
8.1 KiB
Groff
98 lines
8.1 KiB
Groff
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LAMMPS (10 Jan 2012)
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# REAX potential for TATB system
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# this run is equivalent to GRASP testtatb
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units real
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atom_style charge
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read_data data.tatb
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triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
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1 by 2 by 2 MPI processor grid
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384 atoms
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# N.B. to match reax/c, set hbnewflag = 1
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# reax args: hbcut hbnewflag tripflag precision
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#pair_style reax 10.0 1 1 1.0e-6
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pair_style reax 10.0 0 1 1.0e-6
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pair_coeff * * ffield.reax 1 2 3 4
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compute reax all pair reax
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variable eb equal c_reax[1]
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variable ea equal c_reax[2]
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variable elp equal c_reax[3]
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variable emol equal c_reax[4]
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variable ev equal c_reax[5]
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variable epen equal c_reax[6]
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variable ecoa equal c_reax[7]
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variable ehb equal c_reax[8]
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variable et equal c_reax[9]
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variable eco equal c_reax[10]
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variable ew equal c_reax[11]
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variable ep equal c_reax[12]
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variable efi equal c_reax[13]
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variable eqeq equal c_reax[14]
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neighbor 2.5 bin
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neigh_modify delay 0 every 5 check no
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fix 1 all nve
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thermo 1
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thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
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timestep 0.0625
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dump 1 all custom 100 dump.reax.tatb id type q x y z
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fix 2 all reax/bonds 25 bonds.reax.tatb
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run 25
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Memory usage per processor = 3.32015 Mbytes
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Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
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0 0 -44977.462 -44977.462 350844.92 -65892.012 9.4831588 606.70862 0 2045.5187 5.3787493 -424.41614 -3566.6607 -444.25112 -517.90927 25281.328 -6401.2462 0 4320.6162
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1 1.5362501 -44979.21 -44977.456 351524.29 -65893.77 10.413172 606.81524 0 2045.169 5.3782621 -424.33557 -3567.2748 -444.23842 -517.93353 25281.228 -6401.4158 0 4320.7547
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2 6.1403173 -44984.431 -44977.421 353564.02 -65899.051 13.208842 607.13469 0 2044.1214 5.3768107 -424.09328 -3569.1161 -444.20034 -518.00645 25280.931 -6402.1946 0 4321.4586
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3 13.798172 -44993.227 -44977.474 356972.84 -65907.867 17.887012 607.66575 0 2042.3809 5.3744256 -423.68764 -3572.1806 -444.13698 -518.12843 25280.439 -6403.6023 0 4322.6293
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4 24.486471 -45005.435 -44977.48 361762.21 -65920.24 24.475564 608.40641 0 2039.9553 5.3711579 -423.11592 -3576.4623 -444.04851 -518.30012 25279.759 -6405.6475 0 4324.4118
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5 38.17262 -45021.065 -44977.485 367944.3 -65936.199 33.013132 609.35384 0 2036.8556 5.3670795 -422.37437 -3581.9521 -443.93515 -518.52248 25278.899 -6408.1767 0 4326.6058
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6 54.814793 -45040.073 -44977.494 375525.32 -65955.782 43.548646 610.50446 0 2033.0959 5.3622834 -421.45833 -3588.6378 -443.79722 -518.79674 25277.871 -6411.2257 0 4329.2423
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7 74.361854 -45062.564 -44977.668 384488.09 -65979.036 56.140691 611.85396 0 2028.6932 5.3568834 -420.36227 -3596.6686 -443.63511 -519.12443 25276.688 -6414.9073 0 4332.4375
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8 96.753115 -45088.134 -44977.676 394820.42 -66006.012 70.856556 613.39723 0 2023.6676 5.3510125 -419.07997 -3605.6963 -443.44928 -519.50737 25275.366 -6419.1799 0 4336.1531
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9 121.91206 -45116.369 -44977.188 406680.24 -66036.769 87.771047 615.12844 0 2018.7397 5.3448206 -417.60463 -3616.0503 -443.24033 -519.94764 25273.922 -6423.9806 0 4340.3169
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10 149.75446 -45148.169 -44977.202 419448.39 -66071.364 106.96367 617.0409 0 2012.5569 5.3384682 -415.92921 -3627.326 -443.00894 -520.44754 25272.379 -6429.3956 0 4345.0232
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11 180.18901 -45182.93 -44977.217 433126.48 -66109.859 128.51816 619.12702 0 2005.8371 5.3321158 -414.04636 -3639.6783 -442.75323 -521.00943 25270.759 -6435.3945 0 4350.2375
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12 213.10176 -45220.695 -44977.407 447323.77 -66152.305 152.51815 621.3781 0 1998.6206 5.3259063 -411.94884 -3653.2385 -442.47944 -521.6355 25269.085 -6441.9986 0 4355.9832
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13 248.35364 -45260.832 -44977.299 461500.69 -66198.742 179.04268 623.78402 0 1990.9591 5.319936 -409.62972 -3667.4942 -442.18305 -522.32744 25267.385 -6449.2215 0 4362.2749
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14 285.77131 -45303.579 -44977.329 474776.65 -66249.179 208.15938 626.33277 0 1982.9202 5.3142108 -407.08274 -3682.8223 -441.87093 -523.08579 25265.687 -6457.0635 0 4369.1116
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15 325.13312 -45348.553 -44977.365 485994.64 -66303.581 239.9165 629.00982 0 1974.5949 5.308582 -404.30252 -3699.0373 -441.54152 -523.9091 25264.018 -6465.536 0 4376.5062
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16 366.14805 -45395.422 -44977.409 493592.8 -66361.841 274.33139 631.79729 0 1966.107 5.3026576 -401.28492 -3716.0758 -441.19624 -524.7927 25262.409 -6474.6448 0 4384.4661
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17 408.43184 -45443.752 -44977.466 495609.06 -66423.751 311.37652 634.67308 0 1957.6248 5.2956906 -398.02733 -3733.8675 -440.83661 -525.72714 25260.887 -6484.3969 0 4392.9974
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18 451.48082 -45492.968 -44977.535 489764.65 -66488.965 350.96362 637.60998 0 1949.3723 5.2864539 -394.52899 -3752.336 -440.46434 -526.69643 25259.479 -6494.7885 0 4402.0997
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19 494.65084 -45542.336 -44977.618 473698.76 -66556.967 392.9281 640.57527 0 1941.6376 5.2731328 -390.79122 -3771.3986 -440.08124 -527.67642 25258.211 -6505.8243 0 4411.7778
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20 537.15237 -45590.952 -44977.712 445393.41 -66627.054 437.01837 643.53106 0 1934.773 5.253285 -386.81774 -3790.967 -439.68929 -528.63394 25257.103 -6517.4882 0 4422.0193
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21 578.07544 -45637.772 -44977.812 403758.92 -66698.343 482.89589 646.43599 0 1929.1799 5.2239444 -382.61485 -3810.9481 -439.2906 -529.52762 25256.17 -6529.7678 0 4432.8145
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22 616.45505 -45681.684 -44977.908 349235.78 -66769.835 530.15195 649.24824 0 1925.2752 5.1819278 -378.19171 -3831.2452 -438.88741 -530.31106 25255.425 -6542.6395 0 4444.1437
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23 651.3754 -45721.632 -44977.989 284158.41 -66840.508 578.34297 651.92981 0 1923.441 5.1243533 -373.56052 -3851.7589 -438.48202 -530.9385 25254.87 -6556.0746 0 4455.9826
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24 682.06338 -45756.047 -44977.37 211816.14 -66909.459 627.03831 654.45076 0 1923.9682 5.0492645 -368.73671 -3872.421 -437.32012 -531.38912 25254.506 -6569.9982 0 4468.2638
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25 708.05182 -45785.744 -44977.396 138937.27 -66976.018 675.86581 656.79217 0 1927.0098 4.9561644 -363.73915 -3893.0659 -436.84675 -531.60529 25254.329 -6584.4438 0 4481.0217
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Loop time of 2.44196 on 4 procs for 25 steps with 384 atoms
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Pair time (%) = 2.37349 (97.1962)
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Neigh time (%) = 0.0108814 (0.445599)
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Comm time (%) = 0.0543768 (2.22677)
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Outpt time (%) = 0.00227308 (0.0930843)
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Other time (%) = 0.000935674 (0.0383165)
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Nlocal: 96 ave 96 max 96 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 5118 ave 5118 max 5118 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 79731 ave 79731 max 79731 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 318924
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Ave neighs/atom = 830.531
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Neighbor list builds = 5
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Dangerous builds = 0
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