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 = 4.05 4.05 4.05 Created orthogonal box = (0 -76.4193 0) to (38.2076 76.4193 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58089 5.58089 4.05 Created 714 atoms create_atoms CPU = 0.000370026 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58089 5.58089 4.05 Created 714 atoms create_atoms CPU = 0.00022316 secs 714 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 36 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1416 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 36 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4738.5787 0 -4738.5787 79.882665 58 0 -4749.2594 0 -4749.2594 -1448.3419 Loop time of 0.611904 on 1 procs for 58 steps with 1416 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 = -4738.57865755 -4749.25511177 -4749.25937931 Force two-norm initial, final = 9.73014 0.139117 Force max component initial, final = 2.39463 0.00833964 Final line search alpha, max atom move = 1 0.00833964 Iterations, force evaluations = 58 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60111 | 0.60111 | 0.60111 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070813 | 0.0070813 | 0.0070813 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003712 | | | 0.61 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11237 ave 11237 max 11237 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: 247104 ave 247104 max 247104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247104 Ave neighs/atom = 174.508 Neighbor list builds = 0 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -4749.2594 0 -4749.2594 -1448.3419 23650.375 60 0 -4749.2883 0 -4749.2883 225.56401 23600.217 Loop time of 0.018398 on 1 procs for 2 steps with 1416 atoms 108.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4749.25937931 -4749.2879001 -4749.28829836 Force two-norm initial, final = 38.7695 1.37668 Force max component initial, final = 29.0237 1.29919 Final line search alpha, max atom move = 0.000248613 0.000322994 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017698 | 0.017698 | 0.017698 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004961 | | | 2.70 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11176 ave 11176 max 11176 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: 246860 ave 246860 max 246860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246860 Ave neighs/atom = 174.336 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 36 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.683 | 5.683 | 5.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4749.2883 0 -4749.2883 225.56401 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11176 ave 11176 max 11176 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: 246900 ave 246900 max 246900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246900 Ave neighs/atom = 174.364 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) = 5.683 | 5.683 | 5.683 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 -4749.2883 -4749.2883 38.171564 152.83859 4.0452282 225.56401 225.56401 88.116141 617.90976 -29.333868 2.536809 610.46078 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11176 ave 11176 max 11176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123450 ave 123450 max 123450 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246900 ave 246900 max 246900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246900 Ave neighs/atom = 174.364 Neighbor list builds = 0 Dangerous builds = 0 1416 -4735.3137921919 eV 2.53680898873564 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00