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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -44.670433 0.0000000) to (21.056142 44.670433 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1929829 6.1307403 5.1068645 Created 412 atoms create_atoms CPU = 0.001 seconds 412 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1929829 6.1307403 5.1068645 Created 412 atoms create_atoms CPU = 0.000 seconds 412 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 27 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 816 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.959 | 4.959 | 4.959 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3405.9173 0 -3405.9173 23077.958 536 0 -3478.7938 0 -3478.7938 3584.2854 Loop time of 34.7041 on 1 procs for 536 steps with 816 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3405.91733941873 -3478.79083627469 -3478.79375220715 Force two-norm initial, final = 58.750254 0.17784748 Force max component initial, final = 13.454093 0.041431813 Final line search alpha, max atom move = 1.0000000 0.041431813 Iterations, force evaluations = 536 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.572 | 34.572 | 34.572 | 0.0 | 99.62 Neigh | 0.070345 | 0.070345 | 0.070345 | 0.0 | 0.20 Comm | 0.037487 | 0.037487 | 0.037487 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02445 | | | 0.07 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4936.00 ave 4936 max 4936 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: 92074.0 ave 92074 max 92074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92074 Ave neighs/atom = 112.83578 Neighbor list builds = 14 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 : 536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.959 | 4.959 | 4.959 Mbytes Step Temp E_pair E_mol TotEng Press Volume 536 0 -3478.7938 0 -3478.7938 3584.2854 9606.9005 563 0 -3484.8676 0 -3484.8676 7741.3602 9571.0528 Loop time of 1.28189 on 1 procs for 27 steps with 816 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 = -3478.79375220714 -3484.86734338729 -3484.86758914028 Force two-norm initial, final = 383.86167 2.3691634 Force max component initial, final = 307.25990 1.8158207 Final line search alpha, max atom move = 0.0047439229 0.0086141134 Iterations, force evaluations = 27 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2773 | 1.2773 | 1.2773 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009908 | 0.0009908 | 0.0009908 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003586 | | | 0.28 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809.00 ave 4809 max 4809 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: 91888.0 ave 91888 max 91888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91888 Ave neighs/atom = 112.60784 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.716 | 4.716 | 4.716 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3484.8676 0 -3484.8676 7741.3602 Loop time of 2.30013e-06 on 1 procs for 0 steps with 816 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: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054.00 ave 5054 max 5054 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: 91870.0 ave 91870 max 91870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91870 Ave neighs/atom = 112.58578 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) = 4.716 | 4.716 | 4.716 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 -3484.8676 -3484.8676 21.485642 89.340866 4.9861027 7741.3602 7741.3602 -310.16525 23319.073 215.17299 2.3321731 1765.7089 Loop time of 2.2999e-06 on 1 procs for 0 steps with 816 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: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054.00 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45935.0 ave 45935 max 45935 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91870.0 ave 91870 max 91870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91870 Ave neighs/atom = 112.58578 Neighbor list builds = 0 Dangerous builds = 0 816 -3484.86758914028 eV 2.33217313075482 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:36