96 lines
8.1 KiB
Groff
96 lines
8.1 KiB
Groff
LAMMPS (27 Mar 2011)
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# REAX potential for TATB system
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# this run is equivalent to reax/in.reax.tatb,
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# if hbnewflag = 1 in in.reax.tatb
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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 1 by 1 processor grid
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384 atoms
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pair_style reax/c control.reax_c.tatb
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pair_coeff * * ffield.reax 1 2 3 4
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compute reax all pair reax/c
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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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fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
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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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run 25
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Memory usage per processor = 8.50974 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 -47407.4 -47407.4 249533.35 -65892.012 9.483159 606.70862 0 2045.5184 5.3787493 -424.41614 -5996.6006 -444.25112 -517.90927 25281.328 -6401.2431 0 4320.6153
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1 2.4332294 -47410.179 -47407.401 250303.62 -65894.23 11.188327 606.77952 0 2045.2545 5.3782483 -424.20811 -5998.425 -444.22639 -517.92742 25280.913 -6401.5056 0 4320.8291
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2 9.719183 -47418.501 -47407.405 252619.32 -65900.894 16.319614 606.99197 0 2044.4649 5.3767549 -423.58231 -6003.8944 -444.15229 -517.98203 25279.673 -6402.2928 0 4321.4704
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3 21.816439 -47432.319 -47407.412 256494.31 -65912.035 24.924111 607.34524 0 2043.1547 5.3742985 -422.53369 -6012.9969 -444.02917 -518.07354 25277.617 -6403.6081 0 4322.5423
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4 38.655246 -47451.552 -47407.422 261949.4 -65927.703 37.079442 607.83813 0 2041.3331 5.3709282 -421.05398 -6025.7115 -443.85758 -518.20275 25274.761 -6405.4367 0 4324.0303
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5 60.136545 -47476.29 -47407.635 268995.54 -65947.966 52.892364 608.46906 0 2039.0123 5.3667131 -419.13195 -6042.208 -443.63837 -518.37073 25271.128 -6407.8009 0 4325.9567
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6 86.130606 -47505.982 -47407.651 277678.33 -65972.908 72.496623 609.23614 0 2036.2075 5.3617422 -416.75373 -6062.0407 -443.37265 -518.57893 25266.749 -6410.715 0 4328.3358
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7 116.47568 -47540.882 -47407.907 287978.35 -66002.626 96.049867 610.13724 0 2032.9371 5.3561245 -413.90333 -6085.5888 -443.0619 -518.82915 25261.658 -6414.1756 0 4331.1645
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8 150.96906 -47579.59 -47407.236 300164.71 -66037.227 123.72947 611.17009 0 2029.9242 5.3499872 -410.56323 -6112.3014 -442.70796 -519.12351 25255.9 -6418.205 0 4334.4649
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9 189.37675 -47623.461 -47407.259 313657.41 -66076.819 155.7255 612.33235 0 2025.8058 5.3434729 -406.71536 -6142.3156 -442.31046 -519.46452 25249.523 -6422.8092 0 4338.2435
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10 231.43585 -47671.519 -47407.301 328587.17 -66121.512 192.23538 613.62172 0 2021.2961 5.3367337 -402.34181 -6175.5187 -441.8774 -519.85491 25242.583 -6427.9967 0 4342.5091
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11 276.83946 -47723.386 -47407.332 344707.8 -66171.401 233.45314 615.03589 0 2016.4265 5.3299208 -397.42613 -6211.7372 -441.40653 -520.29759 25235.142 -6433.7664 0 4347.2608
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12 325.24124 -47778.682 -47407.37 361650.64 -66226.56 279.55812 616.57246 0 2011.2344 5.3231669 -391.95462 -6250.8019 -440.9072 -520.79541 25227.269 -6440.1491 0 4352.5299
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13 376.251 -47836.96 -47407.413 378838.09 -66287.031 330.7004 618.22869 0 2005.7662 5.3165582 -385.91779 -6292.4987 -440.38084 -521.35077 25219.034 -6447.1773 0 4358.3497
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14 429.43119 -47897.722 -47407.462 395422.84 -66352.796 386.98376 620.00107 0 2000.0824 5.310092 -379.312 -6336.5797 -439.83211 -521.96502 25210.516 -6454.8651 0 4364.7349
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15 484.29024 -47960.407 -47407.517 410219.58 -66423.764 448.4463 621.88466 0 1994.2638 5.3036142 -372.14102 -6382.7634 -439.26609 -522.63766 25201.793 -6463.2191 0 4371.6932
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16 540.2724 -48024.381 -47407.579 421649.2 -66499.738 515.03894 623.87223 0 1988.4216 5.2967339 -364.4175 -6430.7367 -438.68817 -523.36508 25192.949 -6472.2439 0 4379.2305
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17 596.74424 -48088.964 -47407.691 427724.02 -66580.383 586.60295 625.9532 0 1982.7078 5.2887159 -356.16421 -6480.1998 -438.10393 -524.13903 25184.064 -6481.9679 0 4387.3767
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18 652.97945 -48153.246 -47407.772 426139.97 -66665.188 662.84851 628.11261 0 1977.327 5.2783594 -347.41486 -6530.7092 -437.51898 -524.94491 25175.22 -6492.3876 0 4396.1305
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19 708.14773 -48216.32 -47407.863 414483.78 -66753.439 743.33762 630.33041 0 1972.545 5.2638935 -338.21442 -6581.929 -436.93886 -525.76007 25166.493 -6503.4824 0 4405.4739
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20 761.31746 -48277.121 -47407.962 390656.82 -66844.203 827.47653 632.5816 0 1968.689 5.2429366 -328.6187 -6633.4776 -436.36881 -526.55296 25157.953 -6515.3219 0 4415.4797
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21 811.48466 -48334.789 -47408.357 353426.75 -66936.342 914.52388 634.8376 0 1966.1348 5.2125915 -318.69323 -6685.2728 -435.81367 -527.28375 25149.662 -6527.9504 0 4426.1956
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22 857.60828 -48386.919 -47407.831 302318.23 -67028.575 1003.62 637.06904 0 1965.2746 5.1697369 -308.51151 -6736.3658 -434.60389 -527.92872 25141.674 -6541.2235 0 4437.4824
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23 898.73557 -48433.1 -47407.059 240278.93 -67119.589 1093.8368 639.2496 0 1966.4695 5.1115298 -298.15265 -6786.38 -433.44406 -528.43404 25134.029 -6555.0936 0 4449.2976
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24 934.08594 -48471.379 -47404.979 169550.94 -67208.178 1184.2453 641.36027 0 1969.9934 5.0360099 -287.6986 -6835.3943 -430.80657 -528.78009 25126.757 -6569.585 0 4461.6712
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25 963.21978 -48503.674 -47404.014 97838.921 -67293.361 1273.9734 643.39191 0 1976.3578 4.9426402 -277.2317 -6883.3292 -429.31805 -528.89112 25119.879 -6584.7234 0 4474.6354
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Loop time of 6.66767 on 1 procs for 25 steps with 384 atoms
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Pair time (%) = 5.98506 (89.7624)
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Neigh time (%) = 0.0735049 (1.10241)
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Comm time (%) = 0.00389314 (0.0583882)
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Outpt time (%) = 0.00265288 (0.0397872)
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Other time (%) = 0.602559 (9.03701)
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Nlocal: 384 ave 384 max 384 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7559 ave 7559 max 7559 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 286932 ave 286932 max 286932 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 286932
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Ave neighs/atom = 747.219
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Neighbor list builds = 5
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Dangerous builds = 0
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