forked from lijiext/lammps
78 lines
3.4 KiB
Groff
78 lines
3.4 KiB
Groff
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LAMMPS (18 Feb 2013)
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# ReaxFF potential for TATB system
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units real
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atom_style charge
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read_data data.tatb
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triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
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1 by 1 by 1 MPI processor grid
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384 atoms
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# reax args: hbcut hbnewflag tripflag precision
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pair_style reax 6.0 1 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 delay 0 every 5 check no
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fix 1 all nve
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thermo 5
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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 0.0625
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#dump 1 all custom 100 dump.reax.tatb id type q x y z
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#dump 1 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 1 pad 3
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fix 2 all reax/bonds 25 bonds.reax.tatb
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run 25
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Memory usage per processor = 6.71069 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 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231
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5 0.63682726 -44767.817 -44767.09 8391.1654 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3993 0 6388.8594
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10 2.4306905 -44769.41 -44766.635 11717.27 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.0893 0 6381.8126
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15 5.0590385 -44772.631 -44766.856 17125.213 -61103.34 489.2801 4.7214008 0 1566.4744 20.590604 -268.28964 -1566.5961 252.97781 -654.93836 18835.335 -8719.2621 0 6370.4157
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20 8.0678464 -44775.934 -44766.723 24620.53 -61088.791 490.4235 4.7193467 0 1565.5541 20.415031 -260.38514 -1574.1001 253.39804 -654.26838 18815.312 -8703.4032 0 6355.1922
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25 10.975525 -44777.233 -44764.703 34381.132 -61068.889 490.53155 4.7164093 0 1566.5715 20.169755 -251.23112 -1582.8552 253.88696 -653.46042 18790.855 -8683.8775 0 6336.3489
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Loop time of 5.81471 on 1 procs for 25 steps with 384 atoms
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Pair time (%) = 5.76028 (99.0638)
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Neigh time (%) = 0.050385 (0.866509)
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Comm time (%) = 0.0024991 (0.042979)
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Outpt time (%) = 0.00028801 (0.00495312)
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Other time (%) = 0.00126314 (0.0217232)
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Nlocal: 384 ave 384 max 384 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7559 ave 7559 max 7559 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 286828 ave 286828 max 286828 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 286828
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Ave neighs/atom = 746.948
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Neighbor list builds = 5
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Dangerous builds = 0
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