forked from lijiext/lammps
98 lines
4.3 KiB
Groff
98 lines
4.3 KiB
Groff
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LAMMPS (15 Feb 2016)
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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 2 by 2 MPI processor grid
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reading atoms ...
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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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WARNING: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c (../pair_reax.cpp:48)
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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 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 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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Neighbor list info ...
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1 neighbor list requests
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update every 5 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12.5
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ghost atom cutoff = 12.5
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binsize = 6.25 -> bins = 5 4 3
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Memory usage per processor = 4.03843 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 -44767.816 -44767.089 8391.165 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3995 0 6388.86
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10 2.4306905 -44769.408 -44766.633 11717.247 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.0965 0 6381.8216
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15 5.0590422 -44772.626 -44766.85 17124.943 -61103.34 489.2801 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.3383 0 6370.4973
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20 8.0678512 -44775.934 -44766.723 24620.531 -61088.791 490.42349 4.7193467 0 1565.5541 20.415031 -260.38513 -1574.1001 253.39804 -654.26837 18815.312 -8703.4033 0 6355.1921
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25 10.97553 -44777.231 -44764.701 34381.242 -61068.889 490.53154 4.7164093 0 1566.5715 20.169755 -251.23111 -1582.8552 253.88696 -653.46042 18790.855 -8683.8451 0 6336.3185
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Loop time of 3.35853 on 4 procs for 25 steps with 384 atoms
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Performance: 0.040 ns/day, 597.072 hours/ns, 7.444 timesteps/s
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99.8% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 3.1029 | 3.2261 | 3.3401 | 5.3 | 96.06
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Neigh | 0.011399 | 0.011589 | 0.011772 | 0.1 | 0.35
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Comm | 0.0055692 | 0.11938 | 0.24261 | 27.6 | 3.55
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Output | 0.00039721 | 0.0005976 | 0.00081921 | 0.7 | 0.02
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Modify | 0.00036359 | 0.00061446 | 0.00086737 | 0.8 | 0.02
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Other | | 0.0002854 | | | 0.01
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Nlocal: 96 ave 96 max 96 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 5118 ave 5118 max 5118 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 79754 ave 79754 max 79754 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 319016
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Ave neighs/atom = 830.771
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Neighbor list builds = 5
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Dangerous builds not checked
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Total wall time: 0:00:03
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