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 -51.8694 0) to (36.6743 51.8694 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26147 6.95754 5.72757 Created 660 atoms create_atoms CPU = 0.000506163 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26147 6.95754 5.72757 Created 660 atoms create_atoms CPU = 0.000237942 secs 660 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 9 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1307 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.081 | 5.081 | 5.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4351.4901 0 -4351.4901 3835.4826 90 0 -4381.6802 0 -4381.6802 -406.4394 Loop time of 0.776597 on 1 procs for 90 steps with 1307 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4351.49010826 -4381.67645518 -4381.68017249 Force two-norm initial, final = 22.3516 0.186719 Force max component initial, final = 4.56617 0.0695257 Final line search alpha, max atom move = 1 0.0695257 Iterations, force evaluations = 90 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74817 | 0.74817 | 0.74817 | 0.0 | 96.34 Neigh | 0.015518 | 0.015518 | 0.015518 | 0.0 | 2.00 Comm | 0.0077672 | 0.0077672 | 0.0077672 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005139 | | | 0.66 Nlocal: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7593 ave 7593 max 7593 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: 184904 ave 184904 max 184904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184904 Ave neighs/atom = 141.472 Neighbor list builds = 3 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -4381.6802 0 -4381.6802 -406.4394 21790.785 92 0 -4381.6982 0 -4381.6982 798.27862 21757.201 Loop time of 0.0150509 on 1 procs for 2 steps with 1307 atoms 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4381.68017249 -4381.69683025 -4381.69818128 Force two-norm initial, final = 27.7514 0.79842 Force max component initial, final = 23.7677 0.583747 Final line search alpha, max atom move = 0.000284032 0.000165803 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014524 | 0.014524 | 0.014524 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003874 | | | 2.57 Nlocal: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7585 ave 7585 max 7585 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: 184868 ave 184868 max 184868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184868 Ave neighs/atom = 141.445 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.219 | 5.219 | 5.219 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4381.6982 0 -4381.6982 798.27862 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1307 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: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7585 ave 7585 max 7585 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: 185026 ave 185026 max 185026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185026 Ave neighs/atom = 141.565 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) = 5.219 | 5.219 | 5.219 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 -4381.6982 -4381.6982 36.62375 103.73872 5.7266329 798.27862 798.27862 -42.927254 2475.3254 -37.562236 2.5801603 792.75375 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1307 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: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7585 ave 7585 max 7585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92513 ave 92513 max 92513 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185026 ave 185026 max 185026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185026 Ave neighs/atom = 141.565 Neighbor list builds = 0 Dangerous builds = 0 1307 -4381.6981812764 eV 2.58016034217167 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00