LAMMPS (5 May 2020) processors 1 1 * newton on units metal lattice sc 1.0 Lattice spacing in x,y,z = 1 1 1 boundary fs fs p neighbor 1.0 bin neigh_modify every 5 delay 0 check yes atom_style mesont # cut, path, BendingMode, TPMType pair_style mesont/tpm 45.0 MESONT-TABTP_10_10.xrs 0 0 read_data data.bundle orthogonal box = (-143.89 -143.89 0) to (143.89 143.89 220) 1 by 1 by 4 MPI processor grid reading atoms ... 77 atoms read_data CPU = 0.000590563 secs pair_coeff * * velocity all create 6000.0 2019 timestep 0.005 fix 1 all nve thermo 10 reset_timestep 0 compute Es all mesont estretch compute Eb all mesont ebend compute Et all mesont etube compute B all property/atom buckling thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et #dump out_dump all custom 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz run 100 Neighbor list info ... update every 5 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 46 ghost atom cutoff = 46 binsize = 23, bins = 7 7 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair mesont/tpm, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.671 | 4.671 | 4.671 Mbytes Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et 0 0 6000 -201.86935 58.942626 -260.81198 0 0 -260.81198 10 0.05 5114.1875 -201.86234 50.240607 -252.10295 4.8334861 2.3998206 -259.33626 20 0.1 3437.2958 -201.8522 33.767207 -235.61941 11.42384 8.3426957 -255.38594 30 0.15 2430.6571 -201.85242 23.878219 -225.73064 10.346152 14.72688 -250.80367 40 0.2 2154.4755 -201.85683 21.165074 -223.0219 6.8146112 18.325709 -248.16222 50 0.25 2021.7899 -201.85503 19.861601 -221.71663 9.2972022 17.644143 -248.65798 60 0.3 2234.553 -201.85193 21.951737 -223.80367 13.541921 13.673721 -251.01931 70 0.35 3099.6503 -201.85721 30.450255 -232.30747 11.833679 9.0583807 -253.19953 80 0.4 3849.9855 -201.8635 37.821376 -239.68487 7.9899173 6.4332848 -254.10807 90 0.45 3618.1311 -201.85967 35.543692 -237.40336 9.2616931 7.0452637 -253.71032 100 0.5 2866.2722 -201.85273 28.157602 -230.01033 12.204916 10.284525 -252.49977 Loop time of 0.145545 on 4 procs for 100 steps with 77 atoms Performance: 296.815 ns/day, 0.081 hours/ns, 687.071 timesteps/s 95.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046723 | 0.097529 | 0.14388 | 11.0 | 67.01 Neigh | 2.5511e-05 | 2.8729e-05 | 3.171e-05 | 0.0 | 0.02 Comm | 0.00058556 | 0.045174 | 0.098462 | 16.5 | 31.04 Output | 0.0001483 | 0.0010182 | 0.002851 | 3.5 | 0.70 Modify | 3.8147e-05 | 4.065e-05 | 4.4107e-05 | 0.0 | 0.03 Other | | 0.001755 | | | 1.21 Nlocal: 19.25 ave 21 max 16 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 33.25 ave 40 max 28 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 555.5 ave 606 max 460 min Histogram: 1 0 0 0 0 0 1 0 0 2 Total # of neighbors = 2222 Ave neighs/atom = 28.8571 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:01