LAMMPS (24 Jan 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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -51.079 0) to (18.058 51.079 4.44558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92492 5.41713 4.44558 Created 265 atoms create_atoms CPU = 0.000907898 secs 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92492 5.41713 4.44558 Created 265 atoms create_atoms CPU = 0.000629902 secs 265 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 4 21 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 523 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.943 | 4.943 | 4.943 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3360.42 0 -3360.42 39275.51 204 0 -3497.6024 0 -3497.6024 -19222.363 Loop time of 1.9496 on 1 procs for 204 steps with 523 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 = -3360.42002827 -3497.59909318 -3497.60237609 Force two-norm initial, final = 220.725 0.295403 Force max component initial, final = 71.5092 0.037526 Final line search alpha, max atom move = 1 0.037526 Iterations, force evaluations = 204 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8709 | 1.8709 | 1.8709 | 0.0 | 95.96 Neigh | 0.048132 | 0.048132 | 0.048132 | 0.0 | 2.47 Comm | 0.022284 | 0.022284 | 0.022284 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008333 | | | 0.43 Nlocal: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6636 ave 6636 max 6636 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: 140946 ave 140946 max 140946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140946 Ave neighs/atom = 269.495 Neighbor list builds = 9 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.944 | 4.944 | 4.944 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204 0 -3497.6024 0 -3497.6024 -19222.363 8201.0822 242 0 -3512.1908 0 -3512.1908 14693.539 8085.8732 Loop time of 0.207332 on 1 procs for 38 steps with 523 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 = -3497.60237609 -3512.18729342 -3512.19077402 Force two-norm initial, final = 712.48 1.82351 Force max component initial, final = 653.844 0.697479 Final line search alpha, max atom move = 0.000106541 7.431e-05 Iterations, force evaluations = 38 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19864 | 0.19864 | 0.19864 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021076 | 0.0021076 | 0.0021076 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006584 | | | 3.18 Nlocal: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6635 ave 6635 max 6635 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: 140208 ave 140208 max 140208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140208 Ave neighs/atom = 268.084 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.082 | 5.082 | 5.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3512.1908 0 -3512.1908 14693.539 Loop time of 1.19209e-06 on 1 procs for 0 steps with 523 atoms 251.7% 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: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6884 ave 6884 max 6884 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: 143058 ave 143058 max 143058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143058 Ave neighs/atom = 273.533 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) = 5.082 | 5.082 | 5.082 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 -3512.1908 -3512.1908 17.462051 102.15796 4.532726 14693.539 14693.539 -106.50043 44328.027 -140.91127 2.5938288 1087.8045 Loop time of 1.90735e-06 on 1 procs for 0 steps with 523 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6884 ave 6884 max 6884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71529 ave 71529 max 71529 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143058 ave 143058 max 143058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143058 Ave neighs/atom = 273.533 Neighbor list builds = 0 Dangerous builds = 0 523 -3512.19077401709 eV 2.59382879581572 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02