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 = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -52.742258 0.0000000) to (26.369699 52.742258 2.8601955) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0330128 4.0330128 2.8601955 Created 341 atoms create_atoms CPU = 0.000 seconds 341 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0330128 4.0330128 2.8601955 Created 341 atoms create_atoms CPU = 0.000 seconds 341 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 10 40 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 682 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 10 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.264 | 5.264 | 5.264 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2842.1399 0 -2842.1399 30671.357 96 0 -2910.8474 0 -2910.8474 7545.0778 Loop time of 4.04694 on 1 procs for 96 steps with 682 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2842.13986654456 -2910.84477939149 -2910.84740113594 Force two-norm initial, final = 96.647919 0.20306346 Force max component initial, final = 28.294294 0.046317591 Final line search alpha, max atom move = 1.0000000 0.046317591 Iterations, force evaluations = 96 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0249 | 4.0249 | 4.0249 | 0.0 | 99.46 Neigh | 0.013395 | 0.013395 | 0.013395 | 0.0 | 0.33 Comm | 0.0052819 | 0.0052819 | 0.0052819 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00332 | | | 0.08 Nlocal: 682.000 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369.00 ave 4369 max 4369 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: 39482.0 ave 39482 max 39482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39482 Ave neighs/atom = 57.891496 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.267 | 5.267 | 5.267 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -2910.8474 0 -2910.8474 7545.0778 7955.9053 98 0 -2910.8659 0 -2910.8659 4212.3089 7971.2357 Loop time of 0.09908 on 1 procs for 2 steps with 682 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2910.84740113594 -2910.86556677147 -2910.865861069 Force two-norm initial, final = 27.478511 0.20809731 Force max component initial, final = 20.594905 0.045884577 Final line search alpha, max atom move = 0.00066946238 3.0717998e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098607 | 0.098607 | 0.098607 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001122 | 0.0001122 | 0.0001122 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003609 | | | 0.36 Nlocal: 682.000 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365.00 ave 4365 max 4365 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: 39488.0 ave 39488 max 39488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39488 Ave neighs/atom = 57.900293 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 10 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.404 | 5.404 | 5.404 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2910.8659 0 -2910.8659 4212.3089 Loop time of 2.2e-06 on 1 procs for 0 steps with 682 atoms 90.9% 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: 682.000 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251.00 ave 4251 max 4251 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: 39482.0 ave 39482 max 39482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39482 Ave neighs/atom = 57.891496 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) = 5.404 | 5.404 | 5.404 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 -2910.8659 -2910.8659 26.390878 105.48452 2.8634071 4212.3089 4212.3089 3.2499386 12637.698 -4.0213912 2.3003721 117.54971 Loop time of 2.3e-06 on 1 procs for 0 steps with 682 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 682.000 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251.00 ave 4251 max 4251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19741.0 ave 19741 max 19741 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39482.0 ave 39482 max 39482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39482 Ave neighs/atom = 57.891496 Neighbor list builds = 0 Dangerous builds = 0 682 -2910.865861069 eV 2.30037209370297 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04