forked from lijiext/lammps
171 lines
26 KiB
Groff
171 lines
26 KiB
Groff
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LAMMPS (10 Jan 2012)
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# REAX potential for RDX system
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# this run is equivalent to GRASP testreax
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units real
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atom_style charge
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read_data data.rdx
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orthogonal box = (35 35 35) to (48 48 48)
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1 by 2 by 2 MPI processor grid
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21 atoms
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# reax args: hbcut hbnewflag tripflag precision
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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 every 10 delay 0 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 1.0
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#dump 1 all atom 10 dump.reax.rdx
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dump 1 all custom 1 dump.reax.rdx id type q xs ys zs
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run 100
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Memory usage per processor = 2.43838 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 -2047.6191 -2047.6191 1411.6115 -3290.6584 -45.555509 38.801279 0 64.431331 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57915 0 177.9621
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1 0.17729259 -2047.6352 -2047.6246 1302.8596 -3290.4955 -45.636967 38.789181 0 64.424892 0 -49.375516 0 -12.04864 -10.816863 1332.1526 -252.5894 0 177.96103
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2 0.61943409 -2047.6752 -2047.6383 1021.8468 -3290.0429 -45.863414 38.754281 0 64.405628 0 -49.396435 0 -12.141947 -10.769089 1332.0375 -252.68399 0 178.02512
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3 1.1359535 -2047.7292 -2047.6615 668.22019 -3289.3948 -46.188349 38.700785 0 64.374192 0 -49.426931 0 -12.271547 -10.698951 1331.8843 -252.79663 0 178.08872
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4 1.5763627 -2047.7893 -2047.6954 329.52932 -3288.6685 -46.553602 38.635308 0 64.332347 0 -49.462048 0 -12.409557 -10.617427 1331.7273 -252.93214 0 178.15898
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5 1.8972502 -2047.7352 -2047.6221 52.255014 -3287.9703 -46.905822 38.565966 0 64.283217 0 -49.496945 0 -12.531215 -10.535327 1331.5878 -253.02457 0 178.29196
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6 2.1428044 -2047.7867 -2047.6589 -150.27775 -3287.3774 -47.205572 38.501034 0 64.230854 0 -49.527561 0 -12.618827 -10.461575 1331.4716 -253.12871 0 178.32949
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7 2.3931301 -2047.8411 -2047.6984 -279.56892 -3286.9394 -47.428766 38.447638 0 64.179608 0 -49.550828 0 -12.662327 -10.402552 1331.3774 -253.19307 0 178.33125
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8 2.7163825 -2047.7765 -2047.6145 -341.77195 -3286.6841 -47.564114 38.410694 0 64.133562 0 -49.564645 0 -12.658017 -10.362104 1331.3036 -253.15871 0 178.36735
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9 3.1373573 -2047.8482 -2047.6612 -345.7503 -3286.6236 -47.609801 38.392337 0 64.096348 0 -49.567835 0 -12.607134 -10.341756 1331.2528 -253.21491 0 178.37536
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10 3.6258172 -2047.9367 -2047.7206 -299.36779 -3286.7584 -47.5708 38.391799 0 64.070905 0 -49.560094 0 -12.51448 -10.341008 1331.2332 -253.20696 0 178.3191
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11 4.0774819 -2047.9388 -2047.6957 -152.6784 -3287.0738 -47.45798 38.405762 0 64.061833 0 -49.542022 0 -12.387756 -10.444213 1331.253 -252.96545 0 178.2118
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12 4.4059882 -2048.0651 -2047.8025 -19.833359 -3287.3785 -47.299275 38.429479 0 64.069944 0 -49.51478 0 -12.231965 -10.541991 1331.1623 -252.9065 0 178.14616
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13 4.5696707 -2048.1163 -2047.8438 89.031246 -3287.5907 -47.120628 38.456875 0 64.093723 0 -49.48086 0 -12.061365 -10.590477 1330.9268 -252.7704 0 178.02071
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14 4.5292628 -2048.1509 -2047.8809 184.99379 -3287.7342 -46.945908 38.481855 0 64.133676 0 -49.443844 0 -11.894586 -10.630355 1330.6213 -252.58485 0 177.84597
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15 4.3080728 -2048.0187 -2047.7618 259.08159 -3287.8584 -46.79998 38.499221 0 64.190345 0 -49.408019 0 -11.75291 -10.654408 1330.3442 -252.24881 0 177.67006
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16 4.0054984 -2047.9866 -2047.7478 295.14534 -3288.0045 -46.706741 38.505347 0 64.264076 0 -49.377843 0 -11.656714 -10.645964 1330.1788 -252.10538 0 177.56229
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17 3.7365454 -2048.023 -2047.8002 308.28732 -3288.1892 -46.685034 38.498596 0 64.355208 0 -49.357284 0 -11.619855 -10.67973 1330.1723 -251.94333 0 177.42537
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18 3.5553597 -2048.0383 -2047.8263 262.77683 -3288.3259 -46.749698 38.479152 0 64.463687 0 -49.349 0 -11.649121 -10.663445 1330.2579 -251.80554 0 177.30362
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19 3.4492979 -2048.0654 -2047.8598 175.19297 -3288.3269 -46.902897 38.448826 0 64.589134 0 -49.353904 0 -11.74029 -10.637384 1330.3505 -251.75396 0 177.26146
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20 3.4854376 -2048.066 -2047.8582 475.16825 -3288.1127 -47.135109 38.410455 0 64.729981 0 -49.370838 0 -11.882918 -10.574723 1330.3482 -251.72077 0 177.24238
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21 3.6644742 -2048.0339 -2047.8154 322.43925 -3287.4815 -47.439791 38.338957 0 64.842336 0 -49.391187 0 -12.037419 -10.466406 1330.0588 -251.68721 0 177.22946
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22 3.7684689 -2047.9822 -2047.7575 -6.4227685 -3286.5042 -47.785354 38.23892 0 64.931012 0 -49.412517 0 -12.18909 -10.349541 1329.517 -251.64384 0 177.21539
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23 3.6581659 -2047.8835 -2047.6654 -366.17008 -3285.4261 -48.131073 38.126581 0 65.022116 0 -49.434818 0 -12.338703 -10.204547 1328.9001 -251.59067 0 177.19368
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24 3.3424227 -2047.8405 -2047.6413 -634.89159 -3284.5564 -48.439646 38.02081 0 65.137469 0 -49.458852 0 -12.489944 -10.132405 1328.4467 -251.53413 0 177.16585
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25 2.9320147 -2047.7876 -2047.6128 -806.23479 -3284.0314 -48.692929 37.939159 0 65.294101 0 -49.484737 0 -12.641981 -10.06839 1328.2377 -251.45345 0 177.11436
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26 2.5498382 -2047.7333 -2047.5813 -856.30557 -3283.8979 -48.882631 37.893307 0 65.497388 0 -49.511409 0 -12.78991 -10.016311 1328.2835 -251.45234 0 177.14302
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27 2.2896564 -2047.6894 -2047.5529 -792.15027 -3284.1089 -49.006436 37.886438 0 65.73897 0 -49.536216 0 -12.923848 -9.9792782 1328.5226 -251.5239 0 177.24116
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28 2.1953279 -2047.7602 -2047.6293 -649.34232 -3284.5477 -49.064843 37.913247 0 65.998645 0 -49.55526 0 -13.030316 -9.9596855 1328.8432 -251.58997 0 177.23246
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29 2.2746812 -2047.7191 -2047.5835 -480.53863 -3285.0694 -49.059624 37.962277 0 66.248359 0 -49.564229 0 -13.094927 -9.9590662 1329.1204 -251.59207 0 177.28922
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30 2.5137626 -2047.6832 -2047.5333 -338.78457 -3285.5463 -48.993796 38.019695 0 66.458461 0 -49.559587 0 -13.105556 -9.9777667 1329.255 -251.57907 0 177.34571
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31 2.8705252 -2047.7918 -2047.6207 -261.43271 -3285.905 -48.87173 38.073096 0 66.605317 0 -49.539679 0 -13.055347 -10.014584 1329.2051 -251.52496 0 177.23603
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32 3.263513 -2047.7823 -2047.5877 -239.85847 -3286.144 -48.698989 38.114232 0 66.67803 0 -49.505443 0 -12.944463 -10.100635 1328.9976 -251.29263 0 177.11402
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33 3.5790914 -2047.919 -2047.7057 -272.81375 -3286.2675 -48.486653 38.140456 0 66.681928 0 -49.460524 0 -12.779188 -10.214915 1328.661 -250.91112 0 176.71745
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34 3.7157858 -2047.8509 -2047.6294 -366.24629 -3286.3002 -48.249737 38.154448 0 66.636284 0 -49.41103 0 -12.572509 -10.300515 1328.2382 -250.45877 0 176.41292
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35 3.6401723 -2047.9476 -2047.7306 -462.2975 -3286.3612 -48.000982 38.162509 0 66.567443 0 -49.364907 0 -12.344936 -10.377699 1327.8584 -250.05056 0 175.96424
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36 3.4154586 -2047.8414 -2047.6378 -506.67084 -3286.5886 -47.754199 38.172106 0 66.502916 0 -49.330405 0 -12.121629 -10.440348 1327.6678 -249.70257 0 175.75356
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37 3.1648925 -2047.9481 -2047.7594 -462.33305 -3287.0652 -47.526179 38.189107 0 66.463757 0 -49.314208 0 -11.926014 -10.513399 1327.7612 -249.57666 0 175.55953
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38 2.999693 -2047.8782 -2047.6993 -339.36587 -3287.7646 -47.336728 38.215402 0 66.459891 0 -49.319815 0 -11.777148 -10.552379 1328.134 -249.54474 0 175.60793
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39 2.9638638 -2047.9555 -2047.7788 -159.85872 -3288.5819 -47.203458 38.247999 0 66.488682 0 -49.346668 0 -11.685525 -10.572352 1328.711 -249.73922 0 175.72588
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40 3.0282684 -2047.891 -2047.7104 30.336596 -3289.3528 -47.139173 38.279831 0 66.53636 0 -49.390316 0 -11.653427 -10.563935 1329.3595 -250.00754 0 176.0405
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41 3.1316156 -2047.966 -2047.7793 185.76169 -3289.9063 -47.148769 38.302051 0 66.582153 0 -49.443584 0 -11.675677 -10.5402 1329.9335 -250.49665 0 176.42744
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42 3.220039 -2047.8987 -2047.7067 267.78296 -3290.1078 -47.228237 38.306942 0 66.604604 0 -49.498297 0 -11.742793 -10.506057 1330.3082 -250.80732 0 176.77199
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43 3.2603167 -2047.9772 -2047.7828 248.89503 -3289.8951 -47.364766 38.29047 0 66.588416 0 -49.546987 0 -11.844256 -10.467422 1330.412 -251.24021 0 177.09073
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44 3.2199017 -2047.8506 -2047.6587 110.32559 -3289.2994 -47.537875 38.253998 0 66.529827 0 -49.584198 0 -11.971713 -10.380021 1330.2453 -251.43013 0 177.32356
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45 3.0619735 -2047.8547 -2047.6722 -136.38215 -3288.4791 -47.719419 38.204799 0 66.439217 0 -49.607162 0 -12.117605 -10.288427 1329.917 -251.59234 0 177.38832
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46 2.8063563 -2047.7324 -2047.5651 -401.33272 -3287.7047 -47.875914 38.1548 0 66.335706 0 -49.615969 0 -12.280201 -10.218262 1329.6327 -251.61481 0 177.45425
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47 2.5140356 -2047.7803 -2047.6305 -614.67234 -3287.1803 -47.981301 38.118597 0 66.237922 0 -49.612786 0 -12.453199 -10.213521 1329.5324 -251.60413 0 177.37591
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48 2.2367481 -2047.7358 -2047.6025 -757.57047 -3286.955 -48.021555 38.110214 0 66.16373 0 -49.600718 0 -12.623438 -10.225255 1329.6121 -251.56506 0 177.36915
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49 2.041479 -2047.6985 -2047.5768 -793.6666 -3287.0103 -47.986997 38.139067 0 66.122819 0 -49.58293 0 -12.77354 -10.254916 1329.811 -251.40199 0 177.23938
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50 1.9909741 -2047.6767 -2047.558 -711.00594 -3287.2859 -47.870332 38.206887 0 66.114307 0 -49.561739 0 -12.88419 -10.302905 1330.0428 -251.40886 0 177.27323
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51 2.0753437 -2047.6523 -2047.5286 -519.06591 -3287.7104 -47.667065 38.306663 0 66.127013 0 -49.538213 0 -12.937431 -10.368198 1330.2339 -251.52519 0 177.42666
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52 2.1888893 -2047.7509 -2047.6204 -244.32599 -3288.2254 -47.379502 38.424005 0 66.141153 0 -49.512409 0 -12.920435 -10.447817 1330.3529 -251.75808 0 177.57475
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53 2.1985534 -2047.7359 -2047.6048 82.464963 -3288.7964 -47.022454 38.540573 0 66.132021 0 -49.484195 0 -12.829283 -10.536326 1330.4209 -251.87569 0 177.71493
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54 2.0482615 -2047.7193 -2047.5972 431.56158 -3289.4009 -46.627524 38.63823 0 66.0757 0 -49.454205 0 -12.67156 -10.625721 1330.4921 -252.02296 0 177.87758
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55 1.8981294 -2047.7216 -2047.6084 264.22506 -3290.0167 -46.241953 38.70287 0 65.95608 0 -49.424474 0 -12.467678 -10.705843 1330.6221 -252.13237 0 177.98632
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56 1.8184602 -2047.7486 -2047.6402 647.6025 -3290.793 -45.897966 38.76022 0 65.818824 0 -49.406506 0 -12.280617 -10.768739 1330.9975 -252.33899 0 178.16065
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57 1.837517 -2047.8239 -2047.7143 974.19518 -3291.5734 -45.654424 38.8027 0 65.661285 0 -49.403355 0 -12.140626 -10.80466 1331.5525 -252.71345 0 178.44959
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58 2.0619166 -2047.7443 -2047.6214 1141.4639 -3292.155 -45.559075 38.823968 0 65.479061 0 -49.415742 0 -12.067763 -10.807349 1332.1523 -252.87824 0 178.68344
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59 2.491011 -2047.8459 -2047.6974 1100.4717 -3292.3483 -45.632858 38.819861 0 65.267782 0 -49.441542 0 -12.06567 -10.776125 1332.6386 -253.19647 0 178.88883
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60 3.0218388 -2047.8023 -2047.6221 885.1484 -3292.0396 -45.863086 38.789338 0 65.025617 0 -49.476197 0 -12.121867 -10.716178 1332.8811 -253.48777 0 179.20626
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61 3.516141 -2047.9077 -2047.6981 569.87375 -3291.2191 -46.209889 38.735187 0 64.755495 0 -49.513989 0 -12.21484 -10.636903 1332.8127 -253.79563 0 179.37924
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62 3.8551967 -2047.8533 -2047.6234 221.83563 -3289.9812 -46.6204 38.664151 0 64.4663 0 -49.549588 0 -12.323532 -10.549157 1332.4468 -254.04704 0 179.6404
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63 3.969202 -2047.9294 -2047.6928 -114.65261 -3288.4988 -47.042415 38.586152 0 64.172045 0 -49.579068 0 -12.433308 -10.462933 1331.8713 -254.29573 0 179.75335
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64 3.8725443 -2047.8511 -2047.6202 -407.91583 -3286.9903 -47.432296 38.512738 0 63.889332 0 -49.60021 0 -12.536943 -10.386089 1331.2258 -254.36295 0 179.82988
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65 3.6778718 -2047.9141 -2047.6948 -633.55767 -3285.6754 -47.757613 38.455001 0 63.633986 0 -49.612211 0 -12.631728 -10.32412 1330.6616 -254.56434 0 179.90077
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66 3.5381634 -2047.8363 -2047.6254 -769.36054 -3284.7314 -47.996593 38.421432 0 63.418348 0 -49.615167 0 -12.715509 -10.280419 1330.3022 -254.62752 0 179.9883
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67 3.5435879 -2047.9253 -2047.714 -806.1308 -3284.2528 -48.137126 38.416068 0 63.249463 0 -49.609505 0 -12.7834 -10.256664 1330.209 -254.68782 0 179.92752
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68 3.6196621 -2047.9443 -2047.7285 -677.92402 -3284.2362 -48.17559 38.437561 0 63.132312 0 -49.595623 0 -12.826804 -10.356944 1330.3687 -254.53024 0 179.83857
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69 3.6930057 -2048.0947 -2047.8746 -541.29551 -3284.4018 -48.129689 38.479947 0 63.060994 0 -49.573374 0 -12.827407 -10.432156 1330.518 -254.54815 0 179.75888
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70 3.7978261 -2048.011 -2047.7846 -398.03848 -3284.608 -48.012566 38.532982 0 63.022244 0 -49.543287 0 -12.778329 -10.464772 1330.5391 -254.32484 0 179.62647
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71 3.9049819 -2048.0816 -2047.8488 -255.77531 -3284.8125 -47.838119 38.584921 0 63.003598 0 -49.506582 0 -12.675928 -10.509738 1330.4258 -254.17081 0 179.41775
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72 3.9503231 -2048.0102 -2047.7747 -132.79648 -3285.028 -47.624717 38.624864 0 62.99425 0 -49.465536 0 -12.525709 -10.551349 1330.2378 -253.90761 0 179.23577
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73 3.8982747 -2048.0032 -2047.7708 -44.32569 -3285.31 -47.394039 38.644829 0 62.988146 0 -49.423629 0 -12.341525 -10.553364 1330.0799 -253.67153 0 178.97796
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74 3.7933987 -2048.0378 -2047.8117 31.904332 -3285.7498 -47.167665 38.641193 0 62.986417 0 -49.385397 0 -12.141849 -10.579722 1330.0858 -253.33758 0 178.61084
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75 3.7314316 -2047.9104 -2047.688 98.59413 -3286.3824 -46.968769 38.614932 0 62.996306 0 -49.355843 0 -11.951856 -10.592807 1330.3254 -252.96171 0 178.36638
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76 3.7377794 -2048.0027 -2047.7799 188.23812 -3287.1675 -46.819484 38.57132 0 63.030317 0 -49.339493 0 -11.793827 -10.641562 1330.7882 -252.72211 0 178.09146
|
||
|
|
77 3.7586551 -2047.9569 -2047.7328 241.61195 -3287.9092 -46.743553 38.518687 0 63.102985 0 -49.339044 0 -11.682774 -10.64531 1331.3039 -252.41247 0 177.84998
|
||
|
|
78 3.7787567 -2047.9821 -2047.7568 258.25244 -3288.4589 -46.752001 38.465602 0 63.223888 0 -49.354844 0 -11.628931 -10.602746 1331.7318 -252.40341 0 177.79737
|
||
|
|
79 3.7949438 -2048.0074 -2047.7811 266.35329 -3288.7502 -46.841249 38.418669 0 63.394683 0 -49.384407 0 -11.635871 -10.562349 1331.9993 -252.39336 0 177.74739
|
||
|
|
80 3.7467427 -2047.9462 -2047.7229 225.47946 -3288.7606 -46.997709 38.381051 0 63.608793 0 -49.422504 0 -11.700043 -10.431202 1332.0713 -252.49254 0 177.79726
|
||
|
|
81 3.574939 -2047.9376 -2047.7245 397.10207 -3288.6473 -47.191948 38.351879 0 63.849007 0 -49.462597 0 -11.815328 -10.358351 1332.0874 -252.64052 0 177.89019
|
||
|
|
82 3.3005856 -2047.8072 -2047.6104 371.82326 -3288.4052 -47.404754 38.316556 0 64.072502 0 -49.495217 0 -11.958963 -10.303741 1332.0402 -252.75561 0 178.08699
|
||
|
|
83 3.0068499 -2047.7858 -2047.6065 554.36779 -3288.0688 -47.614613 38.274048 0 64.258389 0 -49.515085 0 -12.116247 -10.255566 1331.9409 -252.64573 0 177.95693
|
||
|
|
84 2.7814292 -2047.7659 -2047.6001 377.10503 -3287.5649 -47.809819 38.209321 0 64.370995 0 -49.515964 0 -12.257814 -10.21733 1331.7083 -252.33868 0 177.64992
|
||
|
|
85 2.6237725 -2047.744 -2047.5875 205.82268 -3286.952 -47.973334 38.131931 0 64.419989 0 -49.499067 0 -12.373924 -10.192152 1331.3595 -251.85139 0 177.18647
|
||
|
|
86 2.5162529 -2047.7232 -2047.5732 -97.799561 -3286.2825 -48.093852 38.051473 0 64.423119 0 -49.467754 0 -12.453925 -10.181067 1330.9043 -251.25564 0 176.63261
|
||
|
|
87 2.4386589 -2047.6925 -2047.5472 -377.43129 -3285.6731 -48.161976 37.986938 0 64.416287 0 -49.429178 0 -12.496499 -10.18388 1330.4084 -250.61954 0 176.06005
|
||
|
|
88 2.4253044 -2047.7594 -2047.6148 -560.63864 -3285.2537 -48.172484 37.955847 0 64.433812 0 -49.391358 0 -12.503053 -10.199111 1329.957 -250.13311 0 175.54677
|
||
|
|
89 2.5131483 -2047.7368 -2047.587 -594.36124 -3285.1387 -48.123167 37.968582 0 64.49941 0 -49.361182 0 -12.476024 -10.224337 1329.639 -249.75309 0 175.23267
|
||
|
|
90 2.6678279 -2047.73 -2047.571 -443.01215 -3285.3945 -48.014399 38.024282 0 64.621004 0 -49.342673 0 -12.417475 -10.291001 1329.5228 -249.44266 0 175.00454
|
||
|
|
91 2.7829303 -2047.8153 -2047.6494 -185.84186 -3285.9582 -47.855268 38.110388 0 64.787888 0 -49.336089 0 -12.327323 -10.326664 1329.5818 -249.45431 0 174.96246
|
||
|
|
92 2.7474533 -2047.7576 -2047.5938 125.24771 -3286.765 -47.658196 38.205824 0 64.97258 0 -49.338799 0 -12.207685 -10.344488 1329.8127 -249.46001 0 175.02546
|
||
|
|
93 2.5760389 -2047.7183 -2047.5647 360.75259 -3287.7263 -47.44309 38.287039 0 65.135759 0 -49.346624 0 -12.063299 -10.392454 1330.2017 -249.62368 0 175.25258
|
||
|
|
94 2.349558 -2047.8453 -2047.7052 643.22514 -3288.6903 -47.238388 38.340263 0 65.249195 0 -49.356564 0 -11.905609 -10.470861 1330.6654 -249.71872 0 175.28031
|
||
|
|
95 2.1549106 -2047.8079 -2047.6794 768.40457 -3289.386 -47.080039 38.353077 0 65.286178 0 -49.365418 0 -11.742286 -10.490704 1331.0014 -249.68309 0 175.29902
|
||
|
|
96 2.0852558 -2047.7863 -2047.6619 758.26315 -3289.6912 -46.989293 38.322588 0 65.241408 0 -49.372205 0 -11.588329 -10.519428 1331.1237 -249.62256 0 175.30908
|
||
|
|
97 2.1514528 -2047.8847 -2047.7564 599.91301 -3289.537 -46.977191 38.256185 0 65.13318 0 -49.378038 0 -11.461659 -10.528962 1330.9686 -249.52308 0 175.16331
|
||
|
|
98 2.3137715 -2047.8632 -2047.7252 339.32873 -3288.9826 -47.040482 38.1696 0 64.998693 0 -49.385742 0 -11.383585 -10.51446 1330.5698 -249.44332 0 175.14886
|
||
|
|
99 2.5238614 -2047.9038 -2047.7534 45.384585 -3288.1876 -47.166008 38.083372 0 64.882885 0 -49.398728 0 -11.373776 -10.473963 1330.0404 -249.31689 0 175.0065
|
||
|
|
100 2.7677482 -2047.8632 -2047.6981 -203.18437 -3287.3672 -47.334883 38.017687 0 64.825454 0 -49.419582 0 -11.445973 -10.427316 1329.5397 -249.29485 0 175.0438
|
||
|
|
Loop time of 0.307552 on 4 procs for 100 steps with 21 atoms
|
||
|
|
|
||
|
|
Pair time (%) = 0.180175 (58.5835)
|
||
|
|
Neigh time (%) = 0.000226915 (0.073781)
|
||
|
|
Comm time (%) = 0.118801 (38.6279)
|
||
|
|
Outpt time (%) = 0.00818455 (2.66119)
|
||
|
|
Other time (%) = 0.000164986 (0.0536448)
|
||
|
|
|
||
|
|
Nlocal: 5.25 ave 14 max 0 min
|
||
|
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||
|
|
Nghost: 355.5 ave 433 max 282 min
|
||
|
|
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||
|
|
Neighs: 305 ave 784 max 0 min
|
||
|
|
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 1220
|
||
|
|
Ave neighs/atom = 58.0952
|
||
|
|
Neighbor list builds = 10
|
||
|
|
Dangerous builds = 0
|