LAMMPS (24 Jan 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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -58.1704 0) to (29.0834 58.1704 3.60735) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02693 4.02693 3.60735 Created 522 atoms create_atoms CPU = 0.000479937 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02693 4.02693 3.60735 Created 522 atoms create_atoms CPU = 0.000298023 secs 522 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 5 20 1 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1036 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3595.0939 0 -3595.0939 13547.548 48 0 -3646.2255 0 -3646.2255 -1152.8275 Loop time of 2.05511 on 1 procs for 48 steps with 1036 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 = -3595.09394759 -3646.22258984 -3646.22553223 Force two-norm initial, final = 42.5819 0.208249 Force max component initial, final = 10.5489 0.0273765 Final line search alpha, max atom move = 1 0.0273765 Iterations, force evaluations = 48 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0188 | 2.0188 | 2.0188 | 0.0 | 98.23 Neigh | 0.021479 | 0.021479 | 0.021479 | 0.0 | 1.05 Comm | 0.011169 | 0.011169 | 0.011169 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003637 | | | 0.18 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16192 ave 16192 max 16192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 650540 ave 650540 max 650540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650540 Ave neighs/atom = 627.934 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -3646.2255 0 -3646.2255 -1152.8275 12205.796 51 0 -3646.2544 0 -3646.2544 -660.90958 12201.384 Loop time of 0.136225 on 1 procs for 3 steps with 1036 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 = -3646.22553223 -3646.25216017 -3646.25441411 Force two-norm initial, final = 15.8965 5.41899 Force max component initial, final = 12.1902 5.02929 Final line search alpha, max atom move = 0.000188563 0.00094834 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1339 | 0.1339 | 0.1339 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001663 | | | 1.22 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16171 ave 16171 max 16171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 650380 ave 650380 max 650380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650380 Ave neighs/atom = 627.78 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 10.51 | 10.51 | 10.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3646.2544 0 -3646.2544 -660.90958 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1036 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16201 ave 16201 max 16201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 650652 ave 650652 max 650652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650652 Ave neighs/atom = 628.042 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) = 10.51 | 10.51 | 10.51 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 -3646.2544 -3646.2544 29.011175 116.34084 3.6150273 -660.90958 -660.90958 262.3746 -2906.9099 661.80652 2.3025957 218.54025 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1036 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16201 ave 16201 max 16201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325326 ave 325326 max 325326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 650652 ave 650652 max 650652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650652 Ave neighs/atom = 628.042 Neighbor list builds = 0 Dangerous builds = 0 1036 -3646.25441410814 eV 2.30259573423979 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02