LAMMPS (26 Jan 2017-ICMS) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # BN-Nano ribbon buckling MD Simulation # Initialization dimension 3 boundary p p p units metal atom_style atomic neighbor 2.0 bin neigh_modify delay 5 read_data data.txt orthogonal box = (-1.25227 0 -12) to (999.314 80.976 12) 1 by 1 by 1 MPI processor grid reading atoms ... 30400 atoms group All type 1 2 30400 atoms in group All region Left block -3 300 -5 80 -12 12 units box group Left region Left 9075 atoms in group Left region Right block 700 1010 -5 80 -12 12 units box group Right region Right 8962 atoms in group Right group Middle subtract All Left Right 12363 atoms in group Middle group Boundary union Left Right 18037 atoms in group Boundary pair_style tersoff pair_coeff * * BNC.tersoff N B Reading potential file BNC.tersoff with DATE: 2013-03-21 #fix 1 Right rigid single #fix 2 Left rigid single velocity all create 300 123 dist gaussian mom yes rot yes # ---------- Run Minimization --------------------- #dump 1000 all atom 500 dump_minimize.lammpstrj #minimize 1e-6 1e-6 10000 10000 #undump 1000 #reset_timestep 0 #thermo 10 #thermo_style custom step pe lx ly lz #min_style cg #minimize 1e-25 1e-25 5000 10000 # ---------- Equilibration --------------------- #reset_timestep 0 fix relax all npt temp 300 300 0.1 iso 0 0 1 drag 0.200 #fix relax all nvt temp 300 300 0.01 timestep 0.001 thermo 500 run 10000 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 489 40 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff, full, perpetual pair build: full/bin stencil: full/bin/3d bin: standard Memory usage per processor = 11.629 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 194337.69 0 195516.51 nan 1944524.5 500 nan nan 0 nan nan nan 1000 nan nan 0 nan nan nan 1500 nan nan 0 nan nan nan 2000 nan nan 0 nan nan nan 2500 nan nan 0 nan nan nan 3000 nan nan 0 nan nan nan 3500 nan nan 0 nan nan nan 4000 nan nan 0 nan nan nan 4500 nan nan 0 nan nan nan 5000 nan nan 0 nan nan nan 5500 nan nan 0 nan nan nan 6000 nan nan 0 nan nan nan 6500 nan nan 0 nan nan nan 7000 nan nan 0 nan nan nan 7500 nan nan 0 nan nan nan 8000 nan nan 0 nan nan nan 8500 nan nan 0 nan nan nan 9000 nan nan 0 nan nan nan 9500 nan nan 0 nan nan nan 10000 nan nan 0 nan nan nan Loop time of 617.151 on 1 procs for 10000 steps with 30400 atoms Performance: 1.400 ns/day, 17.143 hours/ns, 16.203 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 580.37 | 580.37 | 580.37 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51583 | 0.51583 | 0.51583 | 0.0 | 0.08 Output | 0.17189 | 0.17189 | 0.17189 | 0.0 | 0.03 Modify | 32.169 | 32.169 | 32.169 | 0.0 | 5.21 Other | | 3.924 | | | 0.64 Nlocal: 30400 ave 30400 max 30400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3536 ave 3536 max 3536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564272 ave 564272 max 564272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564272 Ave neighs/atom = 18.5616 Neighbor list builds = 0 Dangerous builds = 0