LAMMPS (24 Dec 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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -32.091878 0.0000000) to (27.789656 32.091878 5.4500000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9878870 4.9367279 5.4500000 Created 315 atoms create_atoms CPU = 0.001 seconds 315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9878870 4.9367279 5.4500000 Created 317 atoms create_atoms CPU = 0.000 seconds 317 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 19 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 623 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3912.9271 0 -3912.9271 160861.24 59 0 -4205.9773 0 -4205.9773 10312.272 Loop time of 1.06758 on 1 procs for 59 steps with 623 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3912.92712469262 -4205.97330329476 -4205.97734445115 Force two-norm initial, final = 408.52332 0.37511018 Force max component initial, final = 84.428309 0.066696734 Final line search alpha, max atom move = 1.0000000 0.066696734 Iterations, force evaluations = 59 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.061 | 1.061 | 1.061 | 0.0 | 99.39 Neigh | 0.0018031 | 0.0018031 | 0.0018031 | 0.0 | 0.17 Comm | 0.0027298 | 0.0027298 | 0.0027298 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002008 | | | 0.19 Nlocal: 623.000 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293.00 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42342.0 ave 42342 max 42342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42342 Ave neighs/atom = 67.964687 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -4205.9773 0 -4205.9773 10312.272 9720.8625 62 0 -4206.0394 0 -4206.0394 3556.3448 9745.808 Loop time of 0.0585898 on 1 procs for 3 steps with 623 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4205.97734445115 -4206.03893366952 -4206.0394217508 Force two-norm initial, final = 66.772431 0.37348965 Force max component initial, final = 52.050129 0.058816459 Final line search alpha, max atom move = 0.00034049556 2.0026743e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058054 | 0.058054 | 0.058054 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001181 | 0.0001181 | 0.0001181 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004175 | | | 0.71 Nlocal: 623.000 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300.00 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42130.0 ave 42130 max 42130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42130 Ave neighs/atom = 67.624398 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.638 | 4.638 | 4.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4206.0394 0 -4206.0394 3556.3448 Loop time of 2.20002e-06 on 1 procs for 0 steps with 623 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 623.000 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300.00 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42042.0 ave 42042 max 42042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42042 Ave neighs/atom = 67.483146 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) = 4.638 | 4.638 | 4.638 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 -4206.0394 -4206.0394 27.814193 64.183755 5.4591656 3556.3448 3556.3448 0.44822937 10676.764 -8.1775798 2.4838547 659.20925 Loop time of 2.40002e-06 on 1 procs for 0 steps with 623 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 623.000 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300.00 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21021.0 ave 21021 max 21021 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42042.0 ave 42042 max 42042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42042 Ave neighs/atom = 67.483146 Neighbor list builds = 0 Dangerous builds = 0 623 -4206.0394217508 eV 2.48385465055982 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01