forked from lijiext/lammps
91 lines
3.9 KiB
Groff
91 lines
3.9 KiB
Groff
LAMMPS (15 Feb 2016)
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# Graphene-OH on Cu2O (110) surface
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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read_data data.comb3-OHCCu
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triclinic box = (0 0 0) to (21.3 24.6 33.8162) with tilt (0 0 0)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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682 atoms
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mass 1 16.0
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mass 2 63.5
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mass 3 1.00
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mass 4 12.0
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mass 5 12.0
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pair_style comb3 polar_off
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pair_coeff * * ffield.comb3 O Cu H C C
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Reading potential file lib.comb3 with DATE: 2014-02-01
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Reading potential file ffield.comb3 with DATE: 2014-02-01
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neighbor 2.0 bin
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neigh_modify every 1 delay 0 check yes
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#dump 1 all cfg 10 *.cfg mass type xs ys zs id type q
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#dump_modify 1 element O Cu H C C
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fix 1 all nve
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fix 2 all qeq/comb 10 1e-3 file fq.out
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timestep 0.00020
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz
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thermo_modify norm yes
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velocity all create 300.0 2398378
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thermo 10
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run 100
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 13
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ghost atom cutoff = 13
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binsize = 6.5 -> bins = 4 4 6
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Memory usage per processor = 4.95436 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
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0 300 -4.5167776 -4.5554988 -3.9875717 -0.56792713 -19801.669 17719.012 21.3 24.6 33.8162
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10 467.10265 -4.5167723 -4.5770615 -4.0093169 -0.56774462 -15438.86 17719.012 21.3 24.6 33.8162
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20 732.82159 -4.5169309 -4.6115167 -4.0435338 -0.56798291 -12197.607 17719.012 21.3 24.6 33.8162
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30 906.42366 -4.517088 -4.6340807 -4.0657272 -0.56835345 -8825.2434 17719.012 21.3 24.6 33.8162
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40 957.57065 -4.5172533 -4.6408475 -4.0717295 -0.56911807 -12551.812 17719.012 21.3 24.6 33.8162
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50 920.31413 -4.517436 -4.6362215 -4.0660108 -0.57021068 -11911.093 17719.012 21.3 24.6 33.8162
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60 1003.2 -4.5176403 -4.647124 -4.0757679 -0.57135607 1337.5658 17719.012 21.3 24.6 33.8162
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70 1123.7779 -4.5178574 -4.6629041 -4.0904309 -0.57247327 7171.1488 17719.012 21.3 24.6 33.8162
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80 1188.3196 -4.518095 -4.6714721 -4.0978283 -0.57364387 12411.934 17719.012 21.3 24.6 33.8162
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90 1193.9207 -4.5183329 -4.672433 -4.0976379 -0.57479504 15405.848 17719.012 21.3 24.6 33.8162
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100 1197.343 -4.5185478 -4.6730896 -4.0971431 -0.57594648 17853.038 17719.012 21.3 24.6 33.8162
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Loop time of 20.7745 on 4 procs for 100 steps with 682 atoms
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Performance: 0.083 ns/day, 288.534 hours/ns, 4.814 timesteps/s
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98.9% 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 | 2.2393 | 3.5206 | 4.856 | 67.7 | 16.95
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.024316 | 1.3586 | 2.6388 | 108.8 | 6.54
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Output | 0.00034308 | 0.00036204 | 0.00038791 | 0.1 | 0.00
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Modify | 15.892 | 15.892 | 15.892 | 0.0 | 76.50
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Other | | 0.002505 | | | 0.01
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Nlocal: 170.5 ave 245 max 100 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 2872 ave 3583 max 2157 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 88804 ave 131817 max 47999 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 355216
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Ave neighs/atom = 520.845
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:21
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