127 lines
5.0 KiB
Groff
127 lines
5.0 KiB
Groff
LAMMPS (3 Aug 2022)
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# initialisation
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units metal
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dimension 3
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boundary p p s
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atom_style full
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special_bonds lj 1 1 1
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neigh_modify every 5 delay 0 check yes
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newton on
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read_data data.film_mesocnt
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Reading data file ...
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orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
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2 by 2 by 1 MPI processor grid
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reading atoms ...
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79596 atoms
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scanning bonds ...
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1 = max bonds/atom
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scanning angles ...
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1 = max angles/atom
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reading bonds ...
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79200 bonds
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reading angles ...
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78804 angles
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 1 1 1
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special bond factors coul: 0 0 0
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2 = max # of 1-2 neighbors
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2 = max # of 1-3 neighbors
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4 = max # of 1-4 neighbors
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6 = max # of special neighbors
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special bonds CPU = 0.005 seconds
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read_data CPU = 0.156 seconds
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# force field
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bond_style mesocnt
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bond_coeff 1 C 10 10 10
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angle_style mesocnt
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angle_coeff 1 buckling C 10 10 10
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pair_style mesocnt 40 chain
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pair_coeff * * C_10_10.mesocnt 1
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Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
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# output
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compute epair all pe pair
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compute ebond all pe bond
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compute eangle all pe angle
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compute epair_atom all pe/atom pair
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compute ebond_atom all pe/atom bond
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compute eangle_atom all pe/atom angle
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fix angle_mesocnt_buckled all property/atom i_buckled ghost yes
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thermo_style custom step temp etotal ke pe c_ebond c_eangle c_epair
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thermo 10
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#dump custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
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# simulation setup
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velocity all create 600.0 2022 loop geom
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timestep 0.01
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fix nvt all nvt temp 300.0 300.0 1
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run 100
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Neighbor list info ...
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update: every = 5 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 = 42
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ghost atom cutoff = 42
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binsize = 21, bins = 239 239 4
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair mesocnt, perpetual
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attributes: full, newton on
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pair build: full/bin
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 16.47 | 16.58 | 16.89 Mbytes
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Step Temp TotEng KinEng PotEng c_ebond c_eangle c_epair
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0 600 1355.8735 6173.0767 -4817.2032 28.668731 21.29199 -4867.1639
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10 389.92732 1373.1839 4011.7521 -2638.5683 848.77485 1387.6166 -4874.9597
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20 311.7468 1388.0161 3207.3949 -1819.3788 1211.534 1868.6817 -4899.5945
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30 291.75586 1385.2114 3001.7189 -1616.5075 1184.1423 2133.2088 -4933.8586
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40 320.42607 1364.2644 3296.6912 -1932.4267 951.62534 2088.33 -4972.382
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50 341.37701 1346.0547 3512.2441 -2166.1894 956.59158 1891.9196 -5014.7005
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60 333.15461 1337.5518 3427.6483 -2090.0965 1137.7331 1825.9946 -5053.8242
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70 324.47061 1328.7153 3338.3033 -2009.588 1133.3639 1953.8288 -5096.7807
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80 324.39487 1315.4948 3337.5241 -2022.0293 979.16213 2141.4697 -5142.6611
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90 323.39973 1302.3471 3327.2856 -2024.9385 972.70286 2185.7686 -5183.41
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100 322.73067 1289.0538 3320.402 -2031.3482 1100.1024 2088.3804 -5219.831
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Loop time of 1.25052 on 4 procs for 100 steps with 79596 atoms
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Performance: 69.091 ns/day, 0.347 hours/ns, 79.967 timesteps/s
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99.6% 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 | 0.87036 | 0.97558 | 1.1135 | 9.0 | 78.01
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Bond | 0.071751 | 0.076357 | 0.084244 | 1.7 | 6.11
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Neigh | 0.023232 | 0.023239 | 0.023244 | 0.0 | 1.86
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Comm | 0.0046002 | 0.15227 | 0.26319 | 24.1 | 12.18
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Output | 0.00032696 | 0.00037811 | 0.00045537 | 0.0 | 0.03
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Modify | 0.019263 | 0.020646 | 0.023155 | 1.1 | 1.65
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Other | | 0.00204 | | | 0.16
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Nlocal: 19899 ave 21951 max 18670 min
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Histogram: 1 1 0 1 0 0 0 0 0 1
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Nghost: 1323.5 ave 1412 max 1255 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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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: 283424 ave 325466 max 258171 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Total # of neighbors = 1133696
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Ave neighs/atom = 14.243128
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Ave special neighs/atom = 5.9402985
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Neighbor list builds = 2
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Dangerous builds = 0
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Total wall time: 0:00:02
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