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 = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -72.266159 0.0000000) to (41.720806 72.266159 6.2425340) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6042873 5.7522432 6.2425340 Created 1610 atoms create_atoms CPU = 0.002 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6042873 5.7522432 6.2425340 Created 1610 atoms create_atoms CPU = 0.002 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 45 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 6.5 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 45 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.866 | 5.866 | 5.866 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13199.765 0 -13199.765 6859.7576 424 0 -13434.94 0 -13434.94 -9055.1033 Loop time of 56.0264 on 1 procs for 424 steps with 3192 atoms 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13199.7653357406 -13434.927071256 -13434.9400065596 Force two-norm initial, final = 118.24854 0.54470862 Force max component initial, final = 26.019235 0.15664336 Final line search alpha, max atom move = 1.0000000 0.15664336 Iterations, force evaluations = 424 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.793 | 55.793 | 55.793 | 0.0 | 99.58 Neigh | 0.080959 | 0.080959 | 0.080959 | 0.0 | 0.14 Comm | 0.073858 | 0.073858 | 0.073858 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07878 | | | 0.14 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10908.0 ave 10908 max 10908 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: 312940.0 ave 312940 max 312940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312940 Ave neighs/atom = 98.038847 Neighbor list builds = 6 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 : 424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.248 | 6.248 | 6.248 Mbytes Step Temp E_pair E_mol TotEng Press Volume 424 0 -13434.94 0 -13434.94 -9055.1033 37642.51 437 0 -13439.639 0 -13439.639 -4608.2945 37541.598 Loop time of 1.02095 on 1 procs for 13 steps with 3192 atoms 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13434.9400065596 -13439.6381138363 -13439.6394862431 Force two-norm initial, final = 627.33809 15.798232 Force max component initial, final = 542.27041 11.786970 Final line search alpha, max atom move = 0.0034614195 0.040799647 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0154 | 1.0154 | 1.0154 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010387 | 0.0010387 | 0.0010387 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004475 | | | 0.44 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10909.0 ave 10909 max 10909 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: 313412.0 ave 313412 max 313412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313412 Ave neighs/atom = 98.186717 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 45 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.377 | 6.377 | 6.377 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13439.639 0 -13439.639 -4608.2945 Loop time of 2.2999e-06 on 1 procs for 0 steps with 3192 atoms 130.4% 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: 10835.0 ave 10835 max 10835 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: 315592.0 ave 315592 max 315592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315592 Ave neighs/atom = 98.869674 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) = 6.377 | 6.377 | 6.377 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 -13439.639 -13439.639 41.22838 144.53232 6.300159 -4608.2945 -4608.2945 497.09954 -14762.882 440.89853 2.2563843 5887.2814 Loop time of 2.70002e-06 on 1 procs for 0 steps with 3192 atoms 222.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10835.0 ave 10835 max 10835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157796.0 ave 157796 max 157796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315592.0 ave 315592 max 315592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315592 Ave neighs/atom = 98.869674 Neighbor list builds = 0 Dangerous builds = 0 3192 -13439.6394862431 eV 2.25638429162304 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:57