80 lines
4.4 KiB
Groff
80 lines
4.4 KiB
Groff
LAMMPS (27 Mar 2011)
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# REAX potential for RDX system
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# this run is equivalent to reax/in.reax.rdx
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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 processor grid
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21 atoms
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pair_style reax/c NULL
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pair_coeff * * ffield.reax 1 2 3 4
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compute reax all pair reax/c
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variable eb equal c_reax[1]
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variable ea equal c_reax[2]
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variable elp equal c_reax[3]
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variable emol equal c_reax[4]
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variable ev equal c_reax[5]
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variable epen equal c_reax[6]
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variable ecoa equal c_reax[7]
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variable ehb equal c_reax[8]
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variable et equal c_reax[9]
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variable eco equal c_reax[10]
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variable ew equal c_reax[11]
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variable ep equal c_reax[12]
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variable efi equal c_reax[13]
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variable eqeq equal c_reax[14]
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neighbor 2.5 bin
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neigh_modify every 10 delay 0 check no
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fix 1 all nve
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fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
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thermo 10
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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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run 100
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Memory usage per processor = 3.59354 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 -2047.6192 -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
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10 3.6250763 -2047.8374 -2047.6213 -299.29961 -3286.7577 -47.57089 38.391844 0 64.071067 0 -49.560102 0 -12.51452 -10.341012 1331.2323 -253.18355 0 178.39513
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20 3.4851601 -2047.9794 -2047.7716 475.177 -3288.1123 -47.134472 38.41033 0 64.729741 0 -49.370823 0 -11.882238 -10.574847 1330.3468 -251.63834 0 177.24676
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30 2.5132495 -2047.7703 -2047.6205 -340.63105 -3285.5228 -48.991899 38.019618 0 66.457328 0 -49.559778 0 -13.100481 -9.978123 1329.2273 -251.73049 0 177.40891
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40 3.023138 -2047.9594 -2047.7792 21.784283 -3289.2581 -47.147492 38.279854 0 66.537192 0 -49.390312 0 -11.652463 -10.563564 1329.2709 -250.09804 0 176.06263
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50 1.9906916 -2047.738 -2047.6193 -714.56736 -3287.2232 -47.871142 38.207258 0 66.115853 0 -49.561569 0 -12.880106 -10.303609 1329.9751 -251.48521 0 177.28861
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60 3.0206107 -2047.8057 -2047.6256 877.20269 -3291.9699 -45.868864 38.789238 0 65.021972 0 -49.47644 0 -12.119943 -10.715773 1332.8194 -253.49682 0 179.2115
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70 3.7979962 -2048.0143 -2047.7879 -407.75626 -3284.4655 -48.020621 38.534097 0 63.022067 0 -49.542848 0 -12.774213 -10.465487 1330.397 -254.29981 0 179.601
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80 3.7164021 -2047.8611 -2047.6396 221.00835 -3288.6585 -46.999348 38.381591 0 63.615194 0 -49.422685 0 -11.696925 -10.432272 1331.9643 -252.4348 0 177.82228
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90 2.665471 -2047.8079 -2047.649 -449.13886 -3285.2639 -48.012876 38.024028 0 64.608075 0 -49.343141 0 -12.394068 -10.291728 1329.3842 -249.55681 0 175.03837
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100 2.7731596 -2047.8849 -2047.7195 -235.89478 -3287.263 -47.364049 38.01747 0 64.838635 0 -49.418528 0 -11.4725 -10.400464 1329.4669 -249.33027 0 175.04104
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Loop time of 0.334878 on 4 procs for 100 steps with 21 atoms
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Pair time (%) = 0.197596 (59.0055)
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Neigh time (%) = 0.00030601 (0.0913796)
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Comm time (%) = 0.0738816 (22.0622)
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Outpt time (%) = 0.00190711 (0.569494)
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Other time (%) = 0.0611869 (18.2714)
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Nlocal: 5.25 ave 14 max 0 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Nghost: 355.5 ave 433 max 282 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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Neighs: 305 ave 784 max 0 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Total # of neighbors = 1220
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Ave neighs/atom = 58.0952
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Neighbor list builds = 10
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Dangerous builds = 0
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