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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 -42.023651 0.0000000) to (25.732186 42.023651 7.7585460) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6785792 4.7750549 5.1723640 Created 533 atoms create_atoms CPU = 0.000 seconds 533 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6785792 4.7750549 5.1723640 Created 533 atoms create_atoms CPU = 0.000 seconds 533 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 7 22 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 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1044 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 5.026 | 5.026 | 5.026 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7024.1604 0 -7024.1604 -4065.4257 48 0 -7070.0143 0 -7070.0143 -15579.41 Loop time of 4.83395 on 1 procs for 48 steps with 1044 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 = -7024.16036439518 -7070.00934153825 -7070.01433239522 Force two-norm initial, final = 51.293947 0.21668006 Force max component initial, final = 10.116112 0.023825645 Final line search alpha, max atom move = 1.0000000 0.023825645 Iterations, force evaluations = 48 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8244 | 4.8244 | 4.8244 | 0.0 | 99.80 Neigh | 0.0043051 | 0.0043051 | 0.0043051 | 0.0 | 0.09 Comm | 0.0029644 | 0.0029644 | 0.0029644 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002276 | | | 0.05 Nlocal: 1044.00 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5057.00 ave 5057 max 5057 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: 139894.0 ave 139894 max 139894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139894 Ave neighs/atom = 133.99808 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.026 | 5.026 | 5.026 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -7070.0143 0 -7070.0143 -15579.41 16779.569 52 0 -7070.3539 0 -7070.3539 -4226.0763 16697.641 Loop time of 0.395458 on 1 procs for 4 steps with 1044 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 = -7070.01433239522 -7070.35388223178 -7070.35393874 Force two-norm initial, final = 195.57553 0.29871141 Force max component initial, final = 139.62481 0.043828061 Final line search alpha, max atom move = 0.00091103870 3.9929060e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39453 | 0.39453 | 0.39453 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001886 | 0.0001886 | 0.0001886 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007388 | | | 0.19 Nlocal: 1044.00 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4908.00 ave 4908 max 4908 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: 140160.0 ave 140160 max 140160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140160 Ave neighs/atom = 134.25287 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 5.162 | 5.162 | 5.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7070.3539 0 -7070.3539 -4226.0763 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1044 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1044.00 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4908.00 ave 4908 max 4908 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: 140184.0 ave 140184 max 140184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140184 Ave neighs/atom = 134.27586 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) = 5.162 | 5.162 | 5.162 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 -7070.3539 -7070.3539 25.671972 84.047302 7.7387731 -4226.0763 -4226.0763 -3.3817918 -12679.042 4.1946842 2.5263182 1010.8751 Loop time of 2.60002e-06 on 1 procs for 0 steps with 1044 atoms 153.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 2.6e-06 | | |100.00 Nlocal: 1044.00 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4908.00 ave 4908 max 4908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70092.0 ave 70092 max 70092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140184.0 ave 140184 max 140184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140184 Ave neighs/atom = 134.27586 Neighbor list builds = 0 Dangerous builds = 0 1044 -7070.35393874 eV 2.52631819630797 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05