forked from lijiext/lammps
79 lines
4.4 KiB
Groff
79 lines
4.4 KiB
Groff
LAMMPS (10 Jan 2012)
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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 MPI 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 3.6250762 -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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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Loop time of 0.210253 on 4 procs for 100 steps with 21 atoms
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Pair time (%) = 0.136896 (65.1102)
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Neigh time (%) = 0.000205219 (0.0976055)
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Comm time (%) = 0.0463336 (22.037)
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Outpt time (%) = 0.000781 (0.371457)
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Other time (%) = 0.0260371 (12.3837)
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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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