LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -32.46 0) to (4.05714 32.46 2.86883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05714 4.05714 2.86883 Created 34 atoms create_atoms CPU = 0.000369787 secs 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05714 4.05714 2.86883 Created 34 atoms create_atoms CPU = 0.000151873 secs 34 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 1 13 1 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 68 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 1 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 4.452 | 4.452 | 4.452 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -156.70503 0 -156.70503 494858.49 29 0 -277.68701 0 -277.68701 122645.16 Loop time of 0.0779769 on 1 procs for 29 steps with 68 atoms 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -156.705032277 -277.686779219 -277.687008669 Force two-norm initial, final = 22.8632 0.0564537 Force max component initial, final = 6.33043 0.012698 Final line search alpha, max atom move = 1 0.012698 Iterations, force evaluations = 29 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075839 | 0.075839 | 0.075839 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 2.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004036 | | | 0.52 Nlocal: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4624 ave 4624 max 4624 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: 28056 ave 28056 max 28056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28056 Ave neighs/atom = 412.588 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.452 | 4.452 | 4.452 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -277.68701 0 -277.68701 122645.16 755.61907 260 0 -281.86465 0 -281.86465 -22591.466 812.90796 Loop time of 0.354813 on 1 procs for 231 steps with 68 atoms 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -277.687008669 -281.864410655 -281.864653851 Force two-norm initial, final = 61.4624 0.166575 Force max component initial, final = 61.2307 0.136331 Final line search alpha, max atom move = 0.00523599 0.000713827 Iterations, force evaluations = 231 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30966 | 0.30966 | 0.30966 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087886 | 0.0087886 | 0.0087886 | 0.0 | 2.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03636 | | | 10.25 Nlocal: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4420 ave 4420 max 4420 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: 28152 ave 28152 max 28152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28152 Ave neighs/atom = 414 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 1 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 4.574 | 4.574 | 4.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -281.86465 0 -281.86465 -22591.466 Loop time of 9.53674e-07 on 1 procs for 0 steps with 68 atoms 209.7% 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: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3936 ave 3936 max 3936 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: 24480 ave 24480 max 24480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24480 Ave neighs/atom = 360 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) = 4.574 | 4.574 | 4.574 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 -281.86465 -281.86465 3.5456859 64.919956 3.53153 -22591.466 -22591.466 -162.08541 -67943.079 330.76632 2.5021787 1.8894021e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 68 atoms 209.7% 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: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3936 ave 3936 max 3936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12240 ave 12240 max 12240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24480 ave 24480 max 24480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24480 Ave neighs/atom = 360 Neighbor list builds = 0 Dangerous builds = 0 68 -281.864653851278 eV 2.50217869118166 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00