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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -70.607207 0.0000000) to (40.763057 70.607207 6.0992294) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4756345 5.6201938 6.0992294 Created 1610 atoms create_atoms CPU = 0.001 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4756345 5.6201938 6.0992294 Created 1610 atoms create_atoms CPU = 0.001 seconds 1610 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 41 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3192 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.652 | 6.652 | 6.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14118.152 0 -14118.152 1431.9862 34 0 -14163.225 0 -14163.225 -7322.5662 Loop time of 5.39011 on 1 procs for 34 steps with 3192 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14118.1520432991 -14163.2108947181 -14163.2245239904 Force two-norm initial, final = 51.339534 0.42028079 Force max component initial, final = 9.7748774 0.093471986 Final line search alpha, max atom move = 1.0000000 0.093471986 Iterations, force evaluations = 34 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3688 | 5.3688 | 5.3688 | 0.0 | 99.60 Neigh | 0.012508 | 0.012508 | 0.012508 | 0.0 | 0.23 Comm | 0.0048953 | 0.0048953 | 0.0048953 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003957 | | | 0.07 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12457.0 ave 12457 max 12457 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: 425700.0 ave 425700 max 425700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425700 Ave neighs/atom = 133.36466 Neighbor list builds = 1 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.652 | 6.652 | 6.652 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -14163.225 0 -14163.225 -7322.5662 35109.184 37 0 -14163.399 0 -14163.399 -2438.0234 35015.468 Loop time of 0.559857 on 1 procs for 3 steps with 3192 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14163.2245239904 -14163.3988028761 -14163.3991109747 Force two-norm initial, final = 180.84623 0.44817817 Force max component initial, final = 142.86784 0.11186939 Final line search alpha, max atom move = 0.00023606050 2.6407945e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55811 | 0.55811 | 0.55811 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003925 | 0.0003925 | 0.0003925 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00135 | | | 0.24 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12456.0 ave 12456 max 12456 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: 426308.0 ave 426308 max 426308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426308 Ave neighs/atom = 133.55514 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.789 | 6.789 | 6.789 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14163.399 0 -14163.399 -2438.0234 Loop time of 1.9e-06 on 1 procs for 0 steps with 3192 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12467.0 ave 12467 max 12467 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: 426436.0 ave 426436 max 426436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426436 Ave neighs/atom = 133.59524 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) = 6.789 | 6.789 | 6.789 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 -14163.399 -14163.399 40.720445 141.21441 6.0893145 -2438.0234 -2438.0234 -5.1133729 -7306.2583 -2.6986373 2.2151801 1002.7196 Loop time of 2.29999e-06 on 1 procs for 0 steps with 3192 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12467.0 ave 12467 max 12467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213218.0 ave 213218 max 213218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426436.0 ave 426436 max 426436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426436 Ave neighs/atom = 133.59524 Neighbor list builds = 0 Dangerous builds = 0 3192 -14163.3991109747 eV 2.2151800723625 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06