82 lines
2.9 KiB
Groff
82 lines
2.9 KiB
Groff
LAMMPS (5 May 2020)
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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 p p fs
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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 30.0 MESONT-TABTP_10_10.xrs 1 0
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read_data data.film
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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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read_data CPU = 0.0704217 secs
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pair_coeff * *
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velocity all create 600.0 2019
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timestep 0.01
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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 10 dump.film id type x y z c_Es c_Eb c_Et c_B ix iy iz
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run 20
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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 = 31
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ghost atom cutoff = 31
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binsize = 15.5, bins = 323 323 26
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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) = 12.81 | 12.81 | 12.83 Mbytes
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Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et
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0 0 600 1347.2158 6173.0767 -4825.8609 28.669574 21.29406 -4875.8245
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10 0.1 389.40755 1373.7864 4006.4045 -2632.6181 848.00267 1404.4323 -4885.053
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20 0.2 313.65714 1399.9427 3227.0494 -1827.1067 1201.1732 1882.1342 -4910.4141
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Loop time of 3.67186 on 4 procs for 20 steps with 79596 atoms
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Performance: 4.706 ns/day, 5.100 hours/ns, 5.447 timesteps/s
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95.8% 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 | 2.7317 | 3.1286 | 3.6556 | 18.8 | 85.20
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0036943 | 0.53094 | 0.92822 | 45.8 | 14.46
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Output | 0.00026512 | 0.00035298 | 0.00055647 | 0.0 | 0.01
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Modify | 0.010463 | 0.010884 | 0.011153 | 0.3 | 0.30
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Other | | 0.001109 | | | 0.03
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Nlocal: 19899 ave 21951 max 18667 min
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Histogram: 1 1 0 1 0 0 0 0 0 1
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Nghost: 970.75 ave 1031 max 920 min
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Histogram: 1 0 0 1 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: 160568 ave 181723 max 147382 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Total # of neighbors = 642270
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Ave neighs/atom = 8.06912
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:04
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