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sjplimp
2012-01-10 01:54:14 +00:00
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LAMMPS (10 Jan 2012)
# REAX potential for RDX system
# this run is equivalent to GRASP testreax
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 1 by 1 MPI processor grid
21 atoms
# reax args: hbcut hbnewflag tripflag precision
pair_style reax 10.0 0 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 1
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
timestep 1.0
#dump 1 all atom 10 dump.reax.rdx
dump 1 all custom 1 dump.reax.rdx id type q xs ys zs
run 100
Memory usage per processor = 2.21676 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
0 0 -2047.6193 -2047.6193 1411.6115 -3290.6584 -45.555509 38.801279 0 64.431331 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57917 0 177.96195
1 0.17729257 -2047.6351 -2047.6245 1302.8598 -3290.4955 -45.636967 38.789181 0 64.424892 0 -49.375516 0 -12.04864 -10.816863 1332.1526 -252.58938 0 177.96112
2 0.61943411 -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
3 1.1359535 -2047.7292 -2047.6615 668.22012 -3289.3948 -46.188349 38.700785 0 64.374192 0 -49.426931 0 -12.271547 -10.698951 1331.8843 -252.79663 0 178.08872
4 1.5763627 -2047.7893 -2047.6954 329.5292 -3288.6685 -46.553602 38.635308 0 64.332347 0 -49.462048 0 -12.409557 -10.617427 1331.7273 -252.93214 0 178.15899
5 1.8972502 -2047.7352 -2047.6221 52.254945 -3287.9703 -46.905822 38.565966 0 64.283217 0 -49.496945 0 -12.531215 -10.535327 1331.5878 -253.02457 0 178.29196
6 2.1428043 -2047.7867 -2047.6589 -150.27778 -3287.3774 -47.205572 38.501034 0 64.230854 0 -49.527561 0 -12.618827 -10.461575 1331.4716 -253.12871 0 178.32949
7 2.3931301 -2047.8411 -2047.6984 -279.56888 -3286.9394 -47.428766 38.447638 0 64.179608 0 -49.550828 0 -12.662327 -10.402552 1331.3774 -253.19307 0 178.33125
8 2.7163824 -2047.7765 -2047.6145 -341.77191 -3286.6841 -47.564114 38.410694 0 64.133562 0 -49.564645 0 -12.658017 -10.362104 1331.3036 -253.15871 0 178.36736
9 3.1373572 -2047.8482 -2047.6612 -345.75021 -3286.6236 -47.609801 38.392337 0 64.096348 0 -49.567835 0 -12.607134 -10.341756 1331.2528 -253.21491 0 178.37536
10 3.6258172 -2047.9367 -2047.7206 -299.3677 -3286.7584 -47.5708 38.391799 0 64.070905 0 -49.560094 0 -12.51448 -10.341008 1331.2332 -253.20696 0 178.3191
11 4.0774819 -2047.9388 -2047.6957 -152.67834 -3287.0738 -47.45798 38.405762 0 64.061833 0 -49.542022 0 -12.387756 -10.444213 1331.253 -252.96545 0 178.2118
12 4.4059883 -2048.0651 -2047.8025 -19.83339 -3287.3785 -47.299275 38.429479 0 64.069944 0 -49.51478 0 -12.231965 -10.541991 1331.1623 -252.9065 0 178.14616
13 4.5696709 -2048.1163 -2047.8438 89.031131 -3287.5907 -47.120628 38.456875 0 64.093723 0 -49.48086 0 -12.061365 -10.590477 1330.9268 -252.7704 0 178.02071
14 4.5292629 -2048.1509 -2047.8809 184.99361 -3287.7342 -46.945908 38.481855 0 64.133676 0 -49.443844 0 -11.894586 -10.630355 1330.6213 -252.58485 0 177.84597
15 4.3080728 -2048.0187 -2047.7618 259.08141 -3287.8584 -46.79998 38.499221 0 64.190345 0 -49.408019 0 -11.75291 -10.654408 1330.3442 -252.24881 0 177.67006
16 4.0054984 -2047.9866 -2047.7478 295.1452 -3288.0045 -46.706741 38.505347 0 64.264076 0 -49.377843 0 -11.656714 -10.645964 1330.1788 -252.10538 0 177.56229
17 3.7365454 -2048.023 -2047.8002 308.28727 -3288.1892 -46.685034 38.498597 0 64.355208 0 -49.357284 0 -11.619855 -10.67973 1330.1723 -251.94333 0 177.42537
18 3.5553598 -2048.0383 -2047.8263 262.77689 -3288.3259 -46.749698 38.479152 0 64.463687 0 -49.349 0 -11.649122 -10.663445 1330.2579 -251.80554 0 177.30362
19 3.4492979 -2048.0654 -2047.8598 175.19312 -3288.3269 -46.902897 38.448826 0 64.589134 0 -49.353904 0 -11.74029 -10.637384 1330.3505 -251.75396 0 177.26146
20 3.4854377 -2048.066 -2047.8582 475.16845 -3288.1127 -47.135109 38.410455 0 64.729982 0 -49.370838 0 -11.882918 -10.574723 1330.3482 -251.72077 0 177.24238
21 3.6644743 -2048.0339 -2047.8154 322.43945 -3287.4815 -47.439791 38.338957 0 64.842336 0 -49.391187 0 -12.037419 -10.466406 1330.0588 -251.68721 0 177.22946
22 3.7684691 -2047.9822 -2047.7575 -6.4225926 -3286.5042 -47.785354 38.23892 0 64.931012 0 -49.412517 0 -12.18909 -10.349541 1329.517 -251.64384 0 177.21539
23 3.6581662 -2047.8835 -2047.6654 -366.17001 -3285.4261 -48.131073 38.126581 0 65.022116 0 -49.434818 0 -12.338703 -10.204547 1328.9001 -251.59067 0 177.19368
24 3.3424229 -2047.8405 -2047.6413 -634.89161 -3284.5564 -48.439646 38.02081 0 65.137469 0 -49.458852 0 -12.489944 -10.132405 1328.4467 -251.53413 0 177.16585
25 2.9320147 -2047.7876 -2047.6128 -806.23487 -3284.0314 -48.692929 37.939159 0 65.294101 0 -49.484737 0 -12.641981 -10.06839 1328.2377 -251.45345 0 177.11436
26 2.5498383 -2047.7333 -2047.5813 -856.30568 -3283.8979 -48.882631 37.893307 0 65.497388 0 -49.511409 0 -12.78991 -10.016311 1328.2835 -251.45234 0 177.14302
27 2.2896564 -2047.6894 -2047.5529 -792.15035 -3284.1089 -49.006436 37.886438 0 65.73897 0 -49.536216 0 -12.923848 -9.9792782 1328.5226 -251.52391 0 177.24116
28 2.1953279 -2047.7602 -2047.6293 -649.34235 -3284.5477 -49.064843 37.913247 0 65.998645 0 -49.55526 0 -13.030316 -9.9596855 1328.8432 -251.58997 0 177.23246
29 2.2746812 -2047.7191 -2047.5835 -480.5386 -3285.0694 -49.059624 37.962277 0 66.248359 0 -49.564229 0 -13.094927 -9.9590662 1329.1204 -251.59207 0 177.28922
30 2.5137626 -2047.6832 -2047.5333 -338.78448 -3285.5463 -48.993796 38.019695 0 66.458461 0 -49.559587 0 -13.105556 -9.9777667 1329.255 -251.57907 0 177.34571
31 2.8705252 -2047.7918 -2047.6207 -261.4326 -3285.905 -48.87173 38.073096 0 66.605317 0 -49.539679 0 -13.055347 -10.014584 1329.2051 -251.52496 0 177.23603
32 3.2635131 -2047.7823 -2047.5877 -239.85838 -3286.144 -48.698989 38.114232 0 66.67803 0 -49.505443 0 -12.944463 -10.100635 1328.9976 -251.29263 0 177.11402
33 3.5790915 -2047.919 -2047.7057 -272.81371 -3286.2675 -48.486653 38.140456 0 66.681928 0 -49.460524 0 -12.779189 -10.214915 1328.661 -250.91112 0 176.71745
34 3.7157859 -2047.8509 -2047.6294 -366.24634 -3286.3002 -48.249737 38.154448 0 66.636284 0 -49.41103 0 -12.572509 -10.300515 1328.2382 -250.45877 0 176.41292
35 3.6401724 -2047.9476 -2047.7306 -462.29763 -3286.3612 -48.000983 38.162509 0 66.567443 0 -49.364907 0 -12.344936 -10.377699 1327.8584 -250.05056 0 175.96424
36 3.4154586 -2047.8414 -2047.6378 -506.67101 -3286.5886 -47.754199 38.172106 0 66.502916 0 -49.330405 0 -12.121629 -10.440348 1327.6678 -249.70257 0 175.75356
37 3.1648925 -2047.9481 -2047.7594 -462.33322 -3287.0652 -47.526179 38.189107 0 66.463757 0 -49.314208 0 -11.926014 -10.513399 1327.7612 -249.57666 0 175.55953
38 2.999693 -2047.8782 -2047.6993 -339.366 -3287.7646 -47.336728 38.215402 0 66.459891 0 -49.319815 0 -11.777148 -10.552379 1328.134 -249.54474 0 175.60793
39 2.9638638 -2047.9555 -2047.7788 -159.8588 -3288.5819 -47.203458 38.247999 0 66.488681 0 -49.346668 0 -11.685525 -10.572352 1328.711 -249.73922 0 175.72588
40 3.0282685 -2047.891 -2047.7104 30.336594 -3289.3528 -47.139173 38.279831 0 66.53636 0 -49.390316 0 -11.653427 -10.563935 1329.3595 -250.00754 0 176.0405
41 3.1316157 -2047.966 -2047.7793 185.76175 -3289.9063 -47.148769 38.302051 0 66.582153 0 -49.443584 0 -11.675677 -10.5402 1329.9335 -250.49665 0 176.42744
42 3.2200391 -2047.8987 -2047.7067 267.78306 -3290.1078 -47.228237 38.306942 0 66.604604 0 -49.498297 0 -11.742793 -10.506057 1330.3082 -250.80732 0 176.77199
43 3.2603167 -2047.9772 -2047.7828 248.89514 -3289.8951 -47.364766 38.29047 0 66.588416 0 -49.546987 0 -11.844256 -10.467422 1330.412 -251.24021 0 177.09073
44 3.2199017 -2047.8506 -2047.6587 110.3257 -3289.2994 -47.537875 38.253998 0 66.529827 0 -49.584198 0 -11.971713 -10.380021 1330.2453 -251.43013 0 177.32356
45 3.0619734 -2047.8547 -2047.6722 -136.38229 -3288.4791 -47.719419 38.204799 0 66.439217 0 -49.607162 0 -12.117604 -10.288427 1329.917 -251.59234 0 177.38832
46 2.8063562 -2047.7324 -2047.5651 -401.33261 -3287.7047 -47.875914 38.1548 0 66.335706 0 -49.615969 0 -12.280201 -10.218262 1329.6327 -251.61481 0 177.45426
47 2.5140356 -2047.7803 -2047.6305 -614.67224 -3287.1803 -47.981301 38.118597 0 66.237922 0 -49.612786 0 -12.453199 -10.213521 1329.5324 -251.60413 0 177.37592
48 2.2367481 -2047.7358 -2047.6025 -757.57038 -3286.955 -48.021555 38.110214 0 66.16373 0 -49.600718 0 -12.623438 -10.225255 1329.6121 -251.56506 0 177.36915
49 2.041479 -2047.6985 -2047.5768 -793.66653 -3287.0103 -47.986996 38.139067 0 66.122819 0 -49.58293 0 -12.77354 -10.254916 1329.811 -251.40199 0 177.23938
50 1.9909741 -2047.6767 -2047.558 -711.0059 -3287.2859 -47.870332 38.206887 0 66.114307 0 -49.561739 0 -12.88419 -10.302905 1330.0428 -251.40886 0 177.27323
51 2.0753438 -2047.6523 -2047.5286 -519.0659 -3287.7104 -47.667065 38.306663 0 66.127013 0 -49.538213 0 -12.937431 -10.368198 1330.2339 -251.52519 0 177.42666
52 2.1888895 -2047.7509 -2047.6204 -244.326 -3288.2254 -47.379502 38.424005 0 66.141153 0 -49.512409 0 -12.920435 -10.447817 1330.3529 -251.75808 0 177.57475
53 2.1985535 -2047.7359 -2047.6048 82.46493 -3288.7964 -47.022454 38.540573 0 66.132021 0 -49.484195 0 -12.829283 -10.536326 1330.4209 -251.87569 0 177.71493
54 2.0482615 -2047.7193 -2047.5972 431.56152 -3289.4009 -46.627524 38.63823 0 66.075701 0 -49.454205 0 -12.67156 -10.625721 1330.4921 -252.02296 0 177.87758
55 1.8981294 -2047.7216 -2047.6084 264.22498 -3290.0167 -46.241953 38.70287 0 65.95608 0 -49.424474 0 -12.467678 -10.705843 1330.6221 -252.13237 0 177.98632
56 1.8184602 -2047.7486 -2047.6402 647.6024 -3290.793 -45.897967 38.76022 0 65.818825 0 -49.406506 0 -12.280617 -10.768739 1330.9975 -252.33899 0 178.16065
57 1.8375171 -2047.8239 -2047.7143 974.19507 -3291.5734 -45.654424 38.8027 0 65.661285 0 -49.403355 0 -12.140626 -10.80466 1331.5525 -252.71345 0 178.44959
58 2.0619167 -2047.7443 -2047.6214 1141.4638 -3292.155 -45.559075 38.823968 0 65.479062 0 -49.415742 0 -12.067764 -10.807349 1332.1523 -252.87824 0 178.68343
59 2.491011 -2047.8459 -2047.6974 1100.4717 -3292.3483 -45.632858 38.819861 0 65.267782 0 -49.441542 0 -12.065671 -10.776125 1332.6386 -253.19647 0 178.88883
60 3.0218387 -2047.8023 -2047.6221 885.14837 -3292.0396 -45.863086 38.789338 0 65.025617 0 -49.476197 0 -12.121867 -10.716178 1332.8811 -253.48777 0 179.20626
61 3.5161409 -2047.9077 -2047.6981 569.87371 -3291.2191 -46.209889 38.735187 0 64.755495 0 -49.513989 0 -12.21484 -10.636903 1332.8127 -253.79563 0 179.37923
62 3.8551967 -2047.8533 -2047.6234 221.83559 -3289.9812 -46.6204 38.664151 0 64.4663 0 -49.549588 0 -12.323532 -10.549157 1332.4468 -254.04704 0 179.6404
63 3.969202 -2047.9294 -2047.6928 -114.65266 -3288.4988 -47.042415 38.586152 0 64.172045 0 -49.579068 0 -12.433308 -10.462933 1331.8713 -254.29573 0 179.75335
64 3.8725443 -2047.8511 -2047.6202 -407.91586 -3286.9903 -47.432296 38.512738 0 63.889333 0 -49.60021 0 -12.536943 -10.386089 1331.2258 -254.36295 0 179.82988
65 3.6778717 -2047.9141 -2047.6948 -633.55766 -3285.6754 -47.757612 38.455001 0 63.633986 0 -49.612211 0 -12.631728 -10.32412 1330.6616 -254.56434 0 179.90077
66 3.5381635 -2047.8363 -2047.6254 -769.36047 -3284.7314 -47.996593 38.421432 0 63.418348 0 -49.615167 0 -12.715509 -10.280419 1330.3022 -254.62752 0 179.9883
67 3.5435881 -2047.9253 -2047.714 -806.13068 -3284.2528 -48.137126 38.416068 0 63.249463 0 -49.609505 0 -12.7834 -10.256664 1330.209 -254.68782 0 179.92752
68 3.6196623 -2047.9443 -2047.7285 -677.92385 -3284.2362 -48.17559 38.437561 0 63.132312 0 -49.595623 0 -12.826804 -10.356944 1330.3687 -254.53024 0 179.83857
69 3.6930058 -2048.0947 -2047.8746 -541.29535 -3284.4018 -48.129689 38.479947 0 63.060994 0 -49.573374 0 -12.827407 -10.432156 1330.518 -254.54815 0 179.75888
70 3.7978262 -2048.011 -2047.7846 -398.03835 -3284.608 -48.012566 38.532982 0 63.022244 0 -49.543287 0 -12.778329 -10.464772 1330.5391 -254.32484 0 179.62647
71 3.9049821 -2048.0816 -2047.8488 -255.77523 -3284.8125 -47.838119 38.584921 0 63.003598 0 -49.506582 0 -12.675929 -10.509738 1330.4258 -254.17081 0 179.41775
72 3.9503233 -2048.0102 -2047.7747 -132.79647 -3285.028 -47.624717 38.624864 0 62.99425 0 -49.465536 0 -12.525709 -10.551349 1330.2378 -253.90761 0 179.23577
73 3.8982748 -2048.0032 -2047.7708 -44.325756 -3285.31 -47.394039 38.644829 0 62.988146 0 -49.423629 0 -12.341526 -10.553364 1330.0799 -253.67153 0 178.97796
74 3.7933986 -2048.0378 -2047.8117 31.904217 -3285.7498 -47.167665 38.641193 0 62.986417 0 -49.385397 0 -12.141849 -10.579722 1330.0858 -253.33758 0 178.61084
75 3.7314315 -2047.9104 -2047.688 98.594 -3286.3824 -46.968769 38.614932 0 62.996306 0 -49.355843 0 -11.951856 -10.592807 1330.3254 -252.96171 0 178.36638
76 3.7377793 -2048.0027 -2047.7799 188.23802 -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 241.61191 -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 3.7787566 -2047.9821 -2047.7568 258.25252 -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 3.7949437 -2048.0074 -2047.7811 266.35348 -3288.7502 -46.841249 38.418669 0 63.394683 0 -49.384407 0 -11.635872 -10.562349 1331.9993 -252.39336 0 177.74739
80 3.7467427 -2047.9462 -2047.7229 225.47962 -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 3.5749391 -2047.9376 -2047.7245 397.10221 -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 3.3005858 -2047.8072 -2047.6104 371.82332 -3288.4052 -47.404754 38.316556 0 64.072501 0 -49.495217 0 -11.958963 -10.303741 1332.0402 -252.75561 0 178.08699
83 3.00685 -2047.7858 -2047.6065 554.36777 -3288.0688 -47.614613 38.274048 0 64.258389 0 -49.515085 0 -12.116246 -10.255566 1331.9409 -252.64573 0 177.95693
84 2.7814293 -2047.7659 -2047.6001 377.10491 -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 2.6237727 -2047.744 -2047.5875 205.8225 -3286.952 -47.973334 38.131931 0 64.419988 0 -49.499068 0 -12.373924 -10.192152 1331.3595 -251.8514 0 177.18647
86 2.5162531 -2047.7232 -2047.5732 -97.79976 -3286.2825 -48.093853 38.051473 0 64.423119 0 -49.467754 0 -12.453925 -10.181067 1330.9043 -251.25564 0 176.63261
87 2.438659 -2047.6925 -2047.5472 -377.43146 -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 2.4253045 -2047.7594 -2047.6148 -560.63873 -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 -594.36125 -3285.1387 -48.123167 37.968582 0 64.49941 0 -49.361182 0 -12.476024 -10.224336 1329.639 -249.75309 0 175.23267
90 2.6678279 -2047.73 -2047.571 -443.01207 -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 -185.84175 -3285.9582 -47.855269 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 125.24779 -3286.765 -47.658197 38.205824 0 64.972581 0 -49.338799 0 -12.207685 -10.344488 1329.8127 -249.46001 0 175.02546
93 2.5760387 -2047.7183 -2047.5647 360.75263 -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 2.3495578 -2047.8453 -2047.7052 643.22508 -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 2.1549105 -2047.8079 -2047.6794 768.40446 -3289.386 -47.080039 38.353077 0 65.286179 0 -49.365418 0 -11.742286 -10.490704 1331.0014 -249.68309 0 175.29902
96 2.0852557 -2047.7863 -2047.6619 758.26302 -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 599.9129 -3289.537 -46.977191 38.256185 0 65.13318 0 -49.378038 0 -11.461659 -10.528962 1330.9686 -249.52307 0 175.16331
98 2.3137715 -2047.8632 -2047.7252 339.3287 -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 2.5238613 -2047.9039 -2047.7534 45.38466 -3288.1876 -47.166007 38.083372 0 64.882885 0 -49.398728 0 -11.373776 -10.473963 1330.0404 -249.3169 0 175.00647
100 2.767748 -2047.8632 -2047.6981 -203.1842 -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 0.398233 on 1 procs for 100 steps with 21 atoms
Pair time (%) = 0.391123 (98.2146)
Neigh time (%) = 0.000715971 (0.179787)
Comm time (%) = 0.000524521 (0.131712)
Outpt time (%) = 0.00567675 (1.42548)
Other time (%) = 0.000192881 (0.0484341)
Nlocal: 21 ave 21 max 21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 546 ave 546 max 546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1110 ave 1110 max 1110 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1110
Ave neighs/atom = 52.8571
Neighbor list builds = 10
Dangerous builds = 0

170
examples/reax/log.reax.rdx.9Jan12.linux.4 Normal file
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LAMMPS (10 Jan 2012)
# REAX potential for RDX system
# this run is equivalent to GRASP testreax
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 2 by 2 MPI processor grid
21 atoms
# reax args: hbcut hbnewflag tripflag precision
pair_style reax 10.0 0 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 1
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
timestep 1.0
#dump 1 all atom 10 dump.reax.rdx
dump 1 all custom 1 dump.reax.rdx id type q xs ys zs
run 100
Memory usage per processor = 2.43838 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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

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LAMMPS (10 Jan 2012)
# REAX potential for TATB system
# this run is equivalent to GRASP testtatb
units real
atom_style charge
read_data data.tatb
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
1 by 1 by 1 MPI processor grid
384 atoms
# N.B. to match reax/c, set hbnewflag = 1
# reax args: hbcut hbnewflag tripflag precision
#pair_style reax 10.0 1 1 1.0e-6
pair_style reax 10.0 0 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
thermo 1
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
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
fix 2 all reax/bonds 25 bonds.reax.tatb
run 25
Memory usage per processor = 6.71068 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
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 4320.6163
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
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 -6402.1947 0 4321.4587
3 13.798172 -44993.225 -44977.472 356972.83 -65907.867 17.887012 607.66575 0 2042.3809 5.3744256 -423.68764 -3572.1806 -444.13698 -518.12843 25280.439 -6403.6029 0 4322.6319
4 24.486471 -45005.439 -44977.484 361762.22 -65920.24 24.475564 608.40641 0 2039.9553 5.3711579 -423.11592 -3576.4623 -444.04851 -518.30012 25279.759 -6405.6457 0 4324.4065
5 38.17262 -45021.065 -44977.486 367944.3 -65936.199 33.013132 609.35384 0 2036.8556 5.3670795 -422.37437 -3581.9521 -443.93515 -518.52248 25278.899 -6408.1748 0 4326.6035
6 54.814793 -45040.073 -44977.494 375525.26 -65955.782 43.548646 610.50446 0 2033.0959 5.3622834 -421.45833 -3588.6378 -443.79722 -518.79674 25277.871 -6411.253 0 4329.27
7 74.361854 -45062.562 -44977.667 384488.13 -65979.036 56.14069 611.85396 0 2028.6932 5.3568834 -420.36227 -3596.6686 -443.63511 -519.12443 25276.688 -6414.8934 0 4332.4254
8 96.753115 -45088.135 -44977.676 394820.42 -66006.012 70.856555 613.39723 0 2023.6676 5.3510125 -419.07997 -3605.6963 -443.44928 -519.50737 25275.366 -6419.1771 0 4336.1499
9 121.91206 -45116.368 -44977.187 406680.23 -66036.769 87.771046 615.12844 0 2018.7397 5.3448206 -417.60463 -3616.0503 -443.24033 -519.94764 25273.922 -6423.9836 0 4340.3202
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 -6429.3963 0 4345.0239
11 180.18901 -45182.93 -44977.217 433126.49 -66109.859 128.51816 619.12702 0 2005.8371 5.3321158 -414.04636 -3639.6783 -442.75323 -521.00943 25270.759 -6435.3914 0 4350.234
12 213.10176 -45220.694 -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 -6442.0018 0 4355.9869
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 -6449.2213 0 4362.2744
14 285.77131 -45303.58 -44977.329 474776.64 -66249.179 208.15938 626.33277 0 1982.9202 5.3142108 -407.08274 -3682.8223 -441.87093 -523.08579 25265.687 -6457.0627 0 4369.1104
15 325.13312 -45348.553 -44977.364 485994.64 -66303.581 239.9165 629.00982 0 1974.5949 5.308582 -404.30252 -3699.0373 -441.54152 -523.9091 25264.018 -6465.5361 0 4376.5068
16 366.14805 -45395.423 -44977.41 493592.79 -66361.841 274.33138 631.79729 0 1966.107 5.3026576 -401.28492 -3716.0758 -441.19624 -524.7927 25262.409 -6474.6458 0 4384.4666
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 -6484.3971 0 4392.9975
18 451.48082 -45492.968 -44977.535 489764.64 -66488.965 350.96361 637.60998 0 1949.3723 5.2864539 -394.52899 -3752.336 -440.46434 -526.69643 25259.48 -6494.7901 0 4402.1008
19 494.65084 -45542.334 -44977.616 473698.87 -66556.967 392.9281 640.57527 0 1941.6376 5.2731328 -390.79122 -3771.3986 -440.08124 -527.67642 25258.211 -6505.7958 0 4411.7515
20 537.15237 -45590.95 -44977.71 445393.52 -66627.054 437.01837 643.53106 0 1934.773 5.253285 -386.81774 -3790.967 -439.68929 -528.63394 25257.103 -6517.4601 0 4421.9934
21 578.07545 -45637.77 -44977.81 403759.03 -66698.343 482.89589 646.43599 0 1929.1799 5.2239444 -382.61485 -3810.9481 -439.2906 -529.52762 25256.17 -6529.7387 0 4432.7876
22 616.45505 -45681.684 -44977.908 349235.78 -66769.835 530.15196 649.24824 0 1925.2752 5.1819278 -378.19171 -3831.2452 -438.88741 -530.31106 25255.425 -6542.6417 0 4444.1461
23 651.3754 -45721.632 -44977.989 284158.42 -66840.508 578.34298 651.92981 0 1923.441 5.1243532 -373.56051 -3851.7589 -438.48202 -530.9385 25254.87 -6556.0745 0 4455.9825
24 682.06338 -45756.047 -44977.37 211816.16 -66909.459 627.03832 654.45076 0 1923.9682 5.0492645 -368.73671 -3872.421 -437.32012 -531.38912 25254.506 -6569.9969 0 4468.2626
25 708.05182 -45785.744 -44977.397 138937.28 -66976.018 675.86583 656.79217 0 1927.0098 4.9561644 -363.73915 -3893.0659 -436.84675 -531.60529 25254.329 -6584.4458 0 4481.0237
Loop time of 5.25044 on 1 procs for 25 steps with 384 atoms
Pair time (%) = 5.19548 (98.9532)
Neigh time (%) = 0.049526 (0.943273)
Comm time (%) = 0.00251365 (0.047875)
Outpt time (%) = 0.00154328 (0.0293934)
Other time (%) = 0.00137615 (0.0262102)
Nlocal: 384 ave 384 max 384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 7559 ave 7559 max 7559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 286819 ave 286819 max 286819 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 286819
Ave neighs/atom = 746.924
Neighbor list builds = 5
Dangerous builds = 0

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LAMMPS (10 Jan 2012)
# REAX potential for TATB system
# this run is equivalent to GRASP testtatb
units real
atom_style charge
read_data data.tatb
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
1 by 2 by 2 MPI processor grid
384 atoms
# N.B. to match reax/c, set hbnewflag = 1
# reax args: hbcut hbnewflag tripflag precision
#pair_style reax 10.0 1 1 1.0e-6
pair_style reax 10.0 0 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
thermo 1
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
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
fix 2 all reax/bonds 25 bonds.reax.tatb
run 25
Memory usage per processor = 3.32015 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Loop time of 2.44196 on 4 procs for 25 steps with 384 atoms
Pair time (%) = 2.37349 (97.1962)
Neigh time (%) = 0.0108814 (0.445599)
Comm time (%) = 0.0543768 (2.22677)
Outpt time (%) = 0.00227308 (0.0930843)
Other time (%) = 0.000935674 (0.0383165)
Nlocal: 96 ave 96 max 96 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5118 ave 5118 max 5118 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 79731 ave 79731 max 79731 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 318924
Ave neighs/atom = 830.531
Neighbor list builds = 5
Dangerous builds = 0

78
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LAMMPS (10 Jan 2012)
# REAX potential for RDX system
# this run is equivalent to reax/in.reax.rdx
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 1 by 1 MPI processor grid
21 atoms
pair_style reax/c NULL
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax/c
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 10
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
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 3.36981 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
0 0 -2047.6192 -2047.6192 1411.6059 -3290.6584 -45.555509 38.801279 0 64.431326 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57895 0 177.96181
10 3.6250746 -2047.8374 -2047.6213 -299.29788 -3286.7577 -47.570889 38.391844 0 64.071067 0 -49.560103 0 -12.514519 -10.341012 1331.2323 -253.18347 0 178.39505
20 3.4851966 -2047.9794 -2047.7716 475.20344 -3288.1123 -47.134454 38.410334 0 64.72975 0 -49.370822 0 -11.882226 -10.574851 1330.3468 -251.63641 0 177.24484
30 2.5132745 -2047.7704 -2047.6205 -340.63099 -3285.5229 -48.991864 38.019618 0 66.457332 0 -49.559786 0 -13.10045 -9.9781232 1329.2274 -251.73644 0 177.41485
40 3.0232311 -2047.9594 -2047.7792 21.700614 -3289.2578 -47.147547 38.279866 0 66.537178 0 -49.390314 0 -11.652525 -10.56356 1329.2708 -250.11063 0 176.07519
50 1.990721 -2047.738 -2047.6193 -714.43544 -3287.2234 -47.871139 38.207269 0 66.115851 0 -49.561576 0 -12.880091 -10.303605 1329.9753 -251.47217 0 177.27559
60 3.0207655 -2047.8057 -2047.6256 877.22909 -3291.9702 -45.868842 38.789238 0 65.02199 0 -49.476448 0 -12.119935 -10.715769 1332.8197 -253.50299 0 179.21763
70 3.7979867 -2048.0143 -2047.7878 -407.76315 -3284.4652 -48.020673 38.534105 0 63.022006 0 -49.542841 0 -12.774251 -10.465485 1330.3969 -254.29695 0 179.59816
80 3.7164824 -2047.8611 -2047.6396 220.95831 -3288.6586 -46.999324 38.381564 0 63.615152 0 -49.422698 0 -11.696876 -10.432264 1331.9644 -252.44099 0 177.82845
90 2.6654591 -2047.8079 -2047.649 -449.08758 -3285.2642 -48.012804 38.024045 0 64.608148 0 -49.343129 0 -12.394068 -10.291747 1329.3842 -249.5516 0 175.03318
100 2.7731308 -2047.8848 -2047.7195 -235.73754 -3287.2634 -47.364088 38.017482 0 64.838745 0 -49.418546 0 -11.472543 -10.400448 1329.4671 -249.31631 0 175.02711
Loop time of 0.270813 on 1 procs for 100 steps with 21 atoms
Pair time (%) = 0.262195 (96.8178)
Neigh time (%) = 0.000696182 (0.257071)
Comm time (%) = 0.000518322 (0.191395)
Outpt time (%) = 0.000496149 (0.183207)
Other time (%) = 0.00690722 (2.55055)
Nlocal: 21 ave 21 max 21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 546 ave 546 max 546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1110 ave 1110 max 1110 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1110
Ave neighs/atom = 52.8571
Neighbor list builds = 10
Dangerous builds = 0

78
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LAMMPS (10 Jan 2012)
# REAX potential for RDX system
# this run is equivalent to reax/in.reax.rdx
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 2 by 2 MPI processor grid
21 atoms
pair_style reax/c NULL
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax/c
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 10
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
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 3.59354 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
0 0 -2047.6192 -2047.6192 1411.6051 -3290.6584 -45.555509 38.801279 0 64.431326 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57908 0 177.96194
10 3.6250762 -2047.8374 -2047.6213 -299.29972 -3286.7577 -47.57089 38.391844 0 64.071067 0 -49.560102 0 -12.51452 -10.341012 1331.2323 -253.18355 0 178.39513
20 3.4851578 -2047.9794 -2047.7716 475.17542 -3288.1123 -47.134473 38.41033 0 64.729741 0 -49.370823 0 -11.882237 -10.574847 1330.3468 -251.63847 0 177.24689
30 2.5132467 -2047.7703 -2047.6205 -340.63046 -3285.5228 -48.991897 38.019619 0 66.457326 0 -49.559777 0 -13.10048 -9.9781237 1329.2273 -251.73031 0 177.40874
40 3.0231761 -2047.9594 -2047.7792 21.718473 -3289.258 -47.147503 38.279849 0 66.537175 0 -49.390313 0 -11.652462 -10.563562 1329.2708 -250.10599 0 176.07056
50 1.9907242 -2047.738 -2047.6193 -714.56947 -3287.2233 -47.871115 38.207252 0 66.115812 0 -49.561573 0 -12.880072 -10.303609 1329.9752 -251.48697 0 177.29036
60 3.0206213 -2047.8057 -2047.6256 877.19514 -3291.9699 -45.868872 38.78924 0 65.021919 0 -49.476435 0 -12.119954 -10.715774 1332.8194 -253.49604 0 179.21072
70 3.798014 -2048.0143 -2047.7879 -407.80527 -3284.4655 -48.020645 38.534105 0 63.022071 0 -49.542845 0 -12.774261 -10.465486 1330.3971 -254.30899 0 179.61016
80 3.7164646 -2047.8611 -2047.6396 221.02437 -3288.6587 -46.999336 38.381581 0 63.615247 0 -49.422692 0 -11.696912 -10.432265 1331.9645 -252.43638 0 177.82386
90 2.6655168 -2047.8079 -2047.649 -449.21506 -3285.2638 -48.012928 38.024019 0 64.608125 0 -49.343135 0 -12.394116 -10.29172 1329.3841 -249.56135 0 175.04292
100 2.7731053 -2047.8848 -2047.7195 -235.88371 -3287.2633 -47.364007 38.017457 0 64.83867 0 -49.418529 0 -11.472482 -10.400466 1329.467 -249.32842 0 175.0392
Loop time of 0.210253 on 4 procs for 100 steps with 21 atoms
Pair time (%) = 0.136896 (65.1102)
Neigh time (%) = 0.000205219 (0.0976055)
Comm time (%) = 0.0463336 (22.037)
Outpt time (%) = 0.000781 (0.371457)
Other time (%) = 0.0260371 (12.3837)
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

95
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LAMMPS (10 Jan 2012)
# REAX potential for TATB system
# this run is equivalent to reax/in.reax.tatb,
# if hbnewflag = 1 in in.reax.tatb
units real
atom_style charge
read_data data.tatb
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
1 by 1 by 1 MPI processor grid
384 atoms
pair_style reax/c control.reax_c.tatb
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax/c
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 1
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
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
run 25
Memory usage per processor = 8.50974 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
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
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 -6401.5055 0 4320.8291
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
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
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
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
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 -6410.7149 0 4328.3358
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 -6414.1742 0 4331.1631
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 -6418.2017 0 4334.4616
9 189.37675 -47623.461 -47407.259 313657.42 -66076.819 155.7255 612.33235 0 2025.8058 5.3434729 -406.71536 -6142.3156 -442.31046 -519.46452 25249.523 -6422.808 0 4338.2423
10 231.43585 -47671.519 -47407.301 328587.18 -66121.512 192.23538 613.62172 0 2021.2961 5.3367337 -402.34181 -6175.5187 -441.8774 -519.85491 25242.583 -6427.9982 0 4342.5105
11 276.83946 -47723.386 -47407.332 344707.79 -66171.401 233.45314 615.03589 0 2016.4265 5.3299208 -397.42613 -6211.7372 -441.40653 -520.29759 25235.142 -6433.7718 0 4347.2661
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 -6440.1511 0 4352.532
13 376.251 -47836.96 -47407.413 378838.11 -66287.031 330.7004 618.22869 0 2005.7662 5.3165582 -385.91779 -6292.4987 -440.38084 -521.35077 25219.034 -6447.1716 0 4358.344
14 429.43118 -47897.722 -47407.462 395422.86 -66352.796 386.98376 620.00107 0 2000.0824 5.310092 -379.312 -6336.5797 -439.83211 -521.96502 25210.516 -6454.8598 0 4364.7296
15 484.29023 -47960.407 -47407.517 410219.6 -66423.764 448.4463 621.88466 0 1994.2638 5.3036142 -372.14102 -6382.7634 -439.26609 -522.63766 25201.793 -6463.2125 0 4371.6866
16 540.27239 -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 -6472.2394 0 4379.226
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 -6481.9624 0 4387.3713
18 652.97945 -48153.246 -47407.772 426140.07 -66665.188 662.8485 628.11261 0 1977.327 5.2783594 -347.41486 -6530.7092 -437.51898 -524.94491 25175.22 -6492.3572 0 4396.1002
19 708.14772 -48216.32 -47407.863 414483.76 -66753.439 743.33761 630.33041 0 1972.545 5.2638935 -338.21443 -6581.929 -436.93886 -525.76007 25166.493 -6503.4912 0 4405.4828
20 761.31745 -48277.121 -47407.962 390656.7 -66844.203 827.47653 632.5816 0 1968.689 5.2429366 -328.6187 -6633.4776 -436.36881 -526.55296 25157.953 -6515.3569 0 4415.5146
21 811.48466 -48334.789 -47408.357 353426.81 -66936.342 914.52388 634.8376 0 1966.1348 5.2125915 -318.69323 -6685.2728 -435.81367 -527.28375 25149.662 -6527.9293 0 4426.1746
22 857.60827 -48386.919 -47407.83 302318.37 -67028.575 1003.62 637.06904 0 1965.2746 5.1697369 -308.51151 -6736.3658 -434.60389 -527.92872 25141.674 -6541.1739 0 4437.4328
23 898.73555 -48433.1 -47407.059 240278.84 -67119.589 1093.8368 639.2496 0 1966.4695 5.1115298 -298.15265 -6786.38 -433.44406 -528.43404 25134.029 -6555.126 0 4449.3299
24 934.08592 -48471.379 -47404.979 169550.89 -67208.178 1184.2453 641.36027 0 1969.9934 5.0360099 -287.6986 -6835.3943 -430.80657 -528.78009 25126.757 -6569.608 0 4461.6943
25 963.21976 -48503.674 -47404.014 97838.888 -67293.361 1273.9734 643.39191 0 1976.3578 4.9426402 -277.2317 -6883.3292 -429.31805 -528.89112 25119.879 -6584.7276 0 4474.6396
Loop time of 4.3855 on 1 procs for 25 steps with 384 atoms
Pair time (%) = 3.96553 (90.4236)
Neigh time (%) = 0.0494721 (1.12808)
Comm time (%) = 0.00237727 (0.0542075)
Outpt time (%) = 0.00166726 (0.0380176)
Other time (%) = 0.366458 (8.35613)
Nlocal: 384 ave 384 max 384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 7559 ave 7559 max 7559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 286932 ave 286932 max 286932 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 286932
Ave neighs/atom = 747.219
Neighbor list builds = 5
Dangerous builds = 0

95
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LAMMPS (10 Jan 2012)
# REAX potential for TATB system
# this run is equivalent to reax/in.reax.tatb,
# if hbnewflag = 1 in in.reax.tatb
units real
atom_style charge
read_data data.tatb
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
1 by 2 by 2 MPI processor grid
384 atoms
pair_style reax/c control.reax_c.tatb
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax/c
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 1
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
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
run 25
Memory usage per processor = 4.61908 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
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
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 -6401.5055 0 4320.8291
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
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
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
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
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 4328.3359
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 -6414.1742 0 4331.1631
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 -6418.2017 0 4334.4616
9 189.37675 -47623.461 -47407.259 313657.42 -66076.819 155.7255 612.33235 0 2025.8058 5.3434729 -406.71536 -6142.3156 -442.31046 -519.46452 25249.523 -6422.808 0 4338.2423
10 231.43585 -47671.519 -47407.301 328587.18 -66121.512 192.23538 613.62172 0 2021.2961 5.3367337 -402.34181 -6175.5187 -441.8774 -519.85491 25242.583 -6427.9982 0 4342.5106
11 276.83946 -47723.386 -47407.332 344707.79 -66171.401 233.45314 615.03589 0 2016.4265 5.3299208 -397.42613 -6211.7372 -441.40653 -520.29759 25235.142 -6433.7718 0 4347.2662
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 -6440.1511 0 4352.532
13 376.251 -47836.96 -47407.413 378838.11 -66287.031 330.7004 618.22869 0 2005.7662 5.3165582 -385.91779 -6292.4987 -440.38084 -521.35077 25219.034 -6447.1716 0 4358.344
14 429.43118 -47897.722 -47407.462 395422.86 -66352.796 386.98376 620.00107 0 2000.0824 5.310092 -379.312 -6336.5797 -439.83211 -521.96502 25210.516 -6454.8598 0 4364.7296
15 484.29023 -47960.407 -47407.517 410219.6 -66423.764 448.4463 621.88466 0 1994.2638 5.3036142 -372.14102 -6382.7634 -439.26609 -522.63766 25201.793 -6463.2125 0 4371.6866
16 540.27239 -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 -6472.2395 0 4379.226
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 -6481.9625 0 4387.3713
18 652.97945 -48153.246 -47407.772 426140.07 -66665.188 662.8485 628.11261 0 1977.327 5.2783594 -347.41486 -6530.7092 -437.51898 -524.94491 25175.22 -6492.3573 0 4396.1003
19 708.14772 -48216.32 -47407.863 414483.76 -66753.439 743.33761 630.33041 0 1972.545 5.2638935 -338.21443 -6581.929 -436.93886 -525.76007 25166.493 -6503.4912 0 4405.4827
20 761.31745 -48277.121 -47407.962 390656.71 -66844.203 827.47653 632.5816 0 1968.689 5.2429366 -328.6187 -6633.4776 -436.36881 -526.55296 25157.953 -6515.353 0 4415.5107
21 811.48466 -48334.789 -47408.357 353426.83 -66936.342 914.52388 634.8376 0 1966.1348 5.2125915 -318.69323 -6685.2728 -435.81367 -527.28375 25149.662 -6527.9205 0 4426.1658
22 857.60827 -48386.919 -47407.831 302318.32 -67028.575 1003.62 637.06904 0 1965.2746 5.1697369 -308.51151 -6736.3658 -434.60389 -527.92872 25141.674 -6541.191 0 4437.4499
23 898.73556 -48433.1 -47407.059 240278.95 -67119.589 1093.8368 639.2496 0 1966.4695 5.1115298 -298.15265 -6786.38 -433.44406 -528.43404 25134.029 -6555.088 0 4449.2919
24 934.08594 -48471.379 -47404.979 169550.81 -67208.178 1184.2453 641.36027 0 1969.9934 5.0360099 -287.6986 -6835.3943 -430.80657 -528.78009 25126.757 -6569.631 0 4461.7172
25 963.21978 -48503.674 -47404.014 97838.961 -67293.361 1273.9734 643.39191 0 1976.3578 4.9426402 -277.2317 -6883.3292 -429.31805 -528.89112 25119.879 -6584.7034 0 4474.6155
Loop time of 2.19885 on 4 procs for 25 steps with 384 atoms
Pair time (%) = 1.95163 (88.7569)
Neigh time (%) = 0.0107548 (0.489108)
Comm time (%) = 0.0822858 (3.74222)
Outpt time (%) = 0.00185025 (0.0841461)
Other time (%) = 0.152328 (6.92764)
Nlocal: 96 ave 96 max 96 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5118 ave 5118 max 5118 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 79756 ave 79756 max 79756 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 319024
Ave neighs/atom = 830.792
Neighbor list builds = 5
Dangerous builds = 0