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 = 3.6203867 3.6203867 3.6203867 Created orthogonal box = (0.0000000 -42.224222 0.0000000) to (21.110301 42.224222 3.6203867) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9671296 4.9671296 3.6203867 Created 273 atoms create_atoms CPU = 0.000 seconds 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9671296 4.9671296 3.6203867 Created 273 atoms create_atoms CPU = 0.000 seconds 273 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 ghost atom cutoff = 6 binsize = 3, bins = 8 29 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 536 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 ghost atom cutoff = 6 binsize = 3, bins = 8 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.479 | 4.479 | 4.479 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1871.2058 0 -1871.2058 5513.804 98 0 -1889.811 0 -1889.811 -12383.883 Loop time of 0.996935 on 1 procs for 98 steps with 536 atoms 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1871.20575312982 -1889.80930716326 -1889.81095854699 Force two-norm initial, final = 39.166265 0.12671401 Force max component initial, final = 11.808911 0.048924498 Final line search alpha, max atom move = 1.0000000 0.048924498 Iterations, force evaluations = 98 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98736 | 0.98736 | 0.98736 | 0.0 | 99.04 Neigh | 0.002768 | 0.002768 | 0.002768 | 0.0 | 0.28 Comm | 0.0041441 | 0.0041441 | 0.0041441 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002661 | | | 0.27 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3560.00 ave 3560 max 3560 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: 41264.0 ave 41264 max 41264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41264 Ave neighs/atom = 76.985075 Neighbor list builds = 2 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -1889.811 0 -1889.811 -12383.883 6454.1793 105 0 -1889.9997 0 -1889.9997 -1683.6105 6404.5435 Loop time of 0.0560734 on 1 procs for 7 steps with 536 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1889.81095854699 -1889.99927031167 -1889.99965543063 Force two-norm initial, final = 67.142372 0.27379660 Force max component initial, final = 49.806149 0.14913841 Final line search alpha, max atom move = 0.00029455069 4.3928822e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055155 | 0.055155 | 0.055155 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000196 | 0.000196 | 0.000196 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007225 | | | 1.29 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296.00 ave 3296 max 3296 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: 41240.0 ave 41240 max 41240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41240 Ave neighs/atom = 76.940299 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 ghost atom cutoff = 6 binsize = 3, bins = 8 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1889.9997 0 -1889.9997 -1683.6105 Loop time of 2.1e-06 on 1 procs for 0 steps with 536 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: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296.00 ave 3296 max 3296 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: 41248.0 ave 41248 max 41248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41248 Ave neighs/atom = 76.955224 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) = 4.613 | 4.613 | 4.613 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 -1889.9997 -1889.9997 21.072848 84.448443 3.5989292 -1683.6105 -1683.6105 -37.242642 -5009.1618 -4.4269887 2.3336283 316.76534 Loop time of 2.1e-06 on 1 procs for 0 steps with 536 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296.00 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20624.0 ave 20624 max 20624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41248.0 ave 41248 max 41248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41248 Ave neighs/atom = 76.955224 Neighbor list builds = 0 Dangerous builds = 0 536 -1889.99965543063 eV 2.33362827159136 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01