LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -47.4215 0) to (27.3767 47.4215 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86643 5.64498 6.33647 Created 676 atoms create_atoms CPU = 0.000457048 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86643 5.64498 6.33647 Created 676 atoms create_atoms CPU = 0.00037694 secs 676 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 25 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1320 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.108 | 5.108 | 5.108 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5236.9456 0 -5236.9456 -4942.4261 1025 0 -5331.4782 0 -5331.4782 -73886.733 Loop time of 8.73445 on 1 procs for 1025 steps with 1320 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 = -5236.94557848 -5331.47332756 -5331.47815027 Force two-norm initial, final = 11.0786 0.224538 Force max component initial, final = 2.54711 0.0653296 Final line search alpha, max atom move = 1 0.0653296 Iterations, force evaluations = 1025 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4877 | 8.4877 | 8.4877 | 0.0 | 97.17 Neigh | 0.097405 | 0.097405 | 0.097405 | 0.0 | 1.12 Comm | 0.089683 | 0.089683 | 0.089683 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05969 | | | 0.68 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6783 ave 6783 max 6783 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: 200402 ave 200402 max 200402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200402 Ave neighs/atom = 151.82 Neighbor list builds = 18 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1025 0 -5331.4782 0 -5331.4782 -73886.733 16452.573 1078 0 -5358.071 0 -5358.071 -6340.0132 15620.53 Loop time of 0.261715 on 1 procs for 53 steps with 1320 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5331.47815027 -5358.06857225 -5358.07099703 Force two-norm initial, final = 1170.68 4.51932 Force max component initial, final = 1033.73 2.06097 Final line search alpha, max atom move = 0.000103491 0.000213291 Iterations, force evaluations = 53 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24447 | 0.24447 | 0.24447 | 0.0 | 93.41 Neigh | 0.0062459 | 0.0062459 | 0.0062459 | 0.0 | 2.39 Comm | 0.0023806 | 0.0023806 | 0.0023806 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008615 | | | 3.29 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6924 ave 6924 max 6924 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: 208832 ave 208832 max 208832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208832 Ave neighs/atom = 158.206 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.628 | 5.628 | 5.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5358.071 0 -5358.071 -6340.0132 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1320 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6891 ave 6891 max 6891 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: 209710 ave 209710 max 209710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209710 Ave neighs/atom = 158.871 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) = 5.628 | 5.628 | 5.628 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 -5358.071 -5358.071 26.103828 94.842973 6.309376 -6340.0132 -6340.0132 40.254128 -18849.807 -210.48642 2.2462441 2923.9089 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1320 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6891 ave 6891 max 6891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104855 ave 104855 max 104855 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209710 ave 209710 max 209710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209710 Ave neighs/atom = 158.871 Neighbor list builds = 0 Dangerous builds = 0 1320 -5358.07099703028 eV 2.24624406256587 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09