LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -41.1026 0) to (14.5307 41.1026 4.984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98324 6.04399 4.984 Created 274 atoms create_atoms CPU = 0.000345945 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98324 6.04399 4.984 Created 274 atoms create_atoms CPU = 0.000230074 secs 274 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 5 27 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 5 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2378.0162 0 -2378.0162 14803.655 71 0 -2399.3317 0 -2399.3317 208.43339 Loop time of 0.159153 on 1 procs for 71 steps with 540 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2378.01620623 -2399.32944901 -2399.33168912 Force two-norm initial, final = 45.6579 0.208982 Force max component initial, final = 18.4622 0.059615 Final line search alpha, max atom move = 0.80556 0.0480235 Iterations, force evaluations = 71 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15189 | 0.15189 | 0.15189 | 0.0 | 95.43 Neigh | 0.001909 | 0.001909 | 0.001909 | 0.0 | 1.20 Comm | 0.0032413 | 0.0032413 | 0.0032413 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002116 | | | 1.33 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 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: 46348 ave 46348 max 46348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46348 Ave neighs/atom = 85.8296 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -2399.3317 0 -2399.3317 208.43339 5953.4039 74 0 -2399.3466 0 -2399.3466 -1746.2199 5959.3814 Loop time of 0.00706911 on 1 procs for 3 steps with 540 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2399.33168912 -2399.34655917 -2399.34658301 Force two-norm initial, final = 18.87 0.21738 Force max component initial, final = 18.8658 0.0589409 Final line search alpha, max atom move = 0.00139059 8.19629e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0064421 | 0.0064421 | 0.0064421 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004892 | | | 6.92 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3845 ave 3845 max 3845 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: 46488 ave 46488 max 46488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46488 Ave neighs/atom = 86.0889 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.643 | 4.643 | 4.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2399.3466 0 -2399.3466 -1746.2199 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3845 ave 3845 max 3845 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: 46476 ave 46476 max 46476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46476 Ave neighs/atom = 86.0667 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.643 | 4.643 | 4.643 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2399.3466 -2399.3466 14.553559 82.205288 4.9811797 -1746.2199 -1746.2199 7.7470313 -5254.4746 8.0679504 2.3437178 271.67356 Loop time of 2.14577e-06 on 1 procs for 0 steps with 540 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3845 ave 3845 max 3845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23238 ave 23238 max 23238 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46476 ave 46476 max 46476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46476 Ave neighs/atom = 86.0667 Neighbor list builds = 0 Dangerous builds = 0 540 -2399.34658300956 eV 2.34371778047837 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00