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 1 by 1 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 = 3.36981 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 1411.6048 -3290.6584 -45.555509 38.801279 0 64.431326 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57913 0 177.96199
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10 3.6250736 -2047.8374 -2047.6213 -299.29829 -3286.7576 -47.570891 38.391844 0 64.071067 0 -49.560102 0 -12.514521 -10.341012 1331.2323 -253.18314 0 178.39472
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20 3.4851571 -2047.9794 -2047.7716 475.17197 -3288.1123 -47.134466 38.410333 0 64.729744 0 -49.370824 0 -11.882234 -10.574848 1330.3468 -251.64146 0 177.24987
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30 2.5132567 -2047.7703 -2047.6205 -340.58027 -3285.523 -48.991839 38.019629 0 66.457341 0 -49.559781 0 -13.100438 -9.9781313 1329.2274 -251.73025 0 177.40868
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40 3.0231887 -2047.9594 -2047.7792 21.728411 -3289.2578 -47.147539 38.279854 0 66.537166 0 -49.390313 0 -11.6525 -10.56356 1329.2707 -250.10062 0 176.06519
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50 1.9906598 -2047.738 -2047.6193 -714.50458 -3287.2232 -47.871166 38.207263 0 66.115847 0 -49.56157 0 -12.880112 -10.303605 1329.9751 -251.47558 0 177.279
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60 3.0207109 -2047.8057 -2047.6256 877.2639 -3291.9702 -45.868802 38.789231 0 65.02199 0 -49.476446 0 -12.119869 -10.715776 1332.8195 -253.50063 0 179.21528
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70 3.7979763 -2048.0143 -2047.7879 -407.82326 -3284.4648 -48.020744 38.534103 0 63.022018 0 -49.542838 0 -12.774295 -10.465479 1330.3966 -254.29918 0 179.60038
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80 3.7164236 -2047.8611 -2047.6396 221.03512 -3288.6584 -46.999283 38.381573 0 63.615121 0 -49.422688 0 -11.69681 -10.432279 1331.9642 -252.4304 0 177.81787
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90 2.6655277 -2047.8079 -2047.649 -449.31726 -3285.2633 -48.012893 38.024005 0 64.608023 0 -49.343114 0 -12.394096 -10.291743 1329.3837 -249.55674 0 175.0383
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100 2.7731297 -2047.8848 -2047.7195 -235.96703 -3287.2628 -47.364058 38.017426 0 64.838565 0 -49.418531 0 -11.4724 -10.400455 1329.4667 -249.32512 0 175.03591
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Loop time of 0.407478 on 1 procs for 100 steps with 21 atoms
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Pair time (%) = 0.392693 (96.3715)
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Neigh time (%) = 0.00102925 (0.252591)
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Comm time (%) = 0.000811338 (0.199112)
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Outpt time (%) = 0.00113606 (0.278804)
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Other time (%) = 0.0118086 (2.89798)
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Nlocal: 21 ave 21 max 21 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 546 ave 546 max 546 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1110 ave 1110 max 1110 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1110
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Ave neighs/atom = 52.8571
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Neighbor list builds = 10
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Dangerous builds = 0
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