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 = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 -72.484394 0.0000000) to (41.846797 72.484394 6.2613856) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6212115 5.7696142 6.2613856 Created 1610 atoms create_atoms CPU = 0.011 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6212115 5.7696142 6.2613856 Created 1610 atoms create_atoms CPU = 0.005 seconds 1610 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 42 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3188 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.643 | 6.643 | 6.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11170.539 0 -11170.539 2827.7946 54 0 -11241.696 0 -11241.696 -7408.0318 Loop time of 13.1163 on 1 procs for 54 steps with 3188 atoms 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11170.5388418371 -11241.6851997267 -11241.6963633011 Force two-norm initial, final = 44.734598 0.31739447 Force max component initial, final = 9.4749543 0.057203941 Final line search alpha, max atom move = 0.83311747 0.047657603 Iterations, force evaluations = 54 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.093 | 13.093 | 13.093 | 0.0 | 99.82 Neigh | 0.0094574 | 0.0094574 | 0.0094574 | 0.0 | 0.07 Comm | 0.0075032 | 0.0075032 | 0.0075032 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006444 | | | 0.05 Nlocal: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12303.0 ave 12303 max 12303 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: 421712.0 ave 421712 max 421712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421712 Ave neighs/atom = 132.28105 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.643 | 6.643 | 6.643 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -11241.696 0 -11241.696 -7408.0318 37984.567 57 0 -11241.929 0 -11241.929 -2558.8619 37852.169 Loop time of 0.60712 on 1 procs for 3 steps with 3188 atoms 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11241.6963633012 -11241.9250792962 -11241.9293825068 Force two-norm initial, final = 183.64658 5.9929908 Force max component initial, final = 149.60615 5.3959481 Final line search alpha, max atom move = 6.2475687e-05 0.00033711556 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60565 | 0.60565 | 0.60565 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003185 | 0.0003185 | 0.0003185 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001155 | | | 0.19 Nlocal: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12301.0 ave 12301 max 12301 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: 422196.0 ave 422196 max 422196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422196 Ave neighs/atom = 132.43287 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.781 | 6.781 | 6.781 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11241.929 0 -11241.929 -2558.8619 Loop time of 2.1e-06 on 1 procs for 0 steps with 3188 atoms 95.2% 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 | | 2.1e-06 | | |100.00 Nlocal: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12311.0 ave 12311 max 12311 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: 422420.0 ave 422420 max 422420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422420 Ave neighs/atom = 132.50314 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) = 6.781 | 6.781 | 6.781 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 -11241.929 -11241.929 41.745001 144.96879 6.2547763 -2558.8619 -2558.8619 109.10559 -8013.8457 228.15432 2.2752016 1230.0996 Loop time of 2.2e-06 on 1 procs for 0 steps with 3188 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12311.0 ave 12311 max 12311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211210.0 ave 211210 max 211210 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422420.0 ave 422420 max 422420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422420 Ave neighs/atom = 132.50314 Neighbor list builds = 0 Dangerous builds = 0 3188 -11241.9293825068 eV 2.27520161514692 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14