91 lines
3.8 KiB
Groff
91 lines
3.8 KiB
Groff
LAMMPS (5 May 2020)
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processors 1 1 *
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newton on
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units metal
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lattice sc 1.0
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Lattice spacing in x,y,z = 1 1 1
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boundary fs fs p
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neighbor 1.0 bin
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neigh_modify every 5 delay 0 check yes
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atom_style mesont
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# cut, path, BendingMode, TPMType
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pair_style mesont/tpm 45.0 MESONT-TABTP_10_10.xrs 0 0
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read_data data.bundle
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orthogonal box = (-143.89 -143.89 0) to (143.89 143.89 220)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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77 atoms
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read_data CPU = 0.000613213 secs
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pair_coeff * *
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velocity all create 6000.0 2019
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timestep 0.005
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fix 1 all nve
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thermo 10
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reset_timestep 0
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compute Es all mesont estretch
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compute Eb all mesont ebend
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compute Et all mesont etube
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compute B all property/atom buckling
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thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et
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#dump out_dump all custom 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz
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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 = 46
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ghost atom cutoff = 46
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binsize = 23, bins = 7 7 10
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair mesont/tpm, perpetual
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attributes: full, newton on, ghost
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pair build: full/bin/ghost
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stencil: full/ghost/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 4.675 | 4.675 | 4.675 Mbytes
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Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et
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0 0 6000 -201.86935 58.942626 -260.81198 0 0 -260.81198
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10 0.05 5114.1875 -201.86234 50.240607 -252.10295 4.8334861 2.3998206 -259.33626
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20 0.1 3437.2958 -201.8522 33.767207 -235.61941 11.42384 8.3426957 -255.38594
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30 0.15 2430.6571 -201.85242 23.878219 -225.73064 10.346152 14.72688 -250.80367
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40 0.2 2154.4755 -201.85683 21.165074 -223.0219 6.8146112 18.325709 -248.16222
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50 0.25 2021.7899 -201.85503 19.861601 -221.71663 9.2972022 17.644143 -248.65798
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60 0.3 2234.553 -201.85193 21.951737 -223.80367 13.541921 13.673721 -251.01931
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70 0.35 3099.6503 -201.85721 30.450255 -232.30747 11.833679 9.0583807 -253.19953
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80 0.4 3849.9855 -201.8635 37.821376 -239.68487 7.9899173 6.4332848 -254.10807
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90 0.45 3618.1311 -201.85967 35.543692 -237.40336 9.2616931 7.0452637 -253.71032
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100 0.5 2866.2722 -201.85273 28.157602 -230.01033 12.204916 10.284525 -252.49977
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Loop time of 0.419735 on 1 procs for 100 steps with 77 atoms
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Performance: 102.922 ns/day, 0.233 hours/ns, 238.245 timesteps/s
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99.8% CPU use with 1 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 | 0.41922 | 0.41922 | 0.41922 | 0.0 | 99.88
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Neigh | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01
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Comm | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02
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Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.04
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Modify | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03
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Other | | 8.702e-05 | | | 0.02
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Nlocal: 77 ave 77 max 77 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 35 ave 35 max 35 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 2222 ave 2222 max 2222 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2222
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Ave neighs/atom = 28.8571
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Neighbor list builds = 1
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Dangerous builds = 0
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Total wall time: 0:00:01
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