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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -49.555207 0.0000000) to (30.344316 49.555207 7.7074639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8942445 4.7953607 5.1383093 Created 747 atoms create_atoms CPU = 0.001 seconds 747 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8942445 4.7953607 5.1383093 Created 747 atoms create_atoms CPU = 0.001 seconds 747 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 = 9 30 3 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 15 atoms, new total = 1479 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 = 9 30 3 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) = 4.701 | 4.701 | 4.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9490.7977 0 -9490.7977 91991.388 63 0 -10020.916 0 -10020.916 -6541.7528 Loop time of 2.37447 on 1 procs for 63 steps with 1479 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9490.79765865364 -10020.9065674991 -10020.9161388037 Force two-norm initial, final = 418.66719 0.63348459 Force max component initial, final = 67.695771 0.12203538 Final line search alpha, max atom move = 1.0000000 0.12203538 Iterations, force evaluations = 63 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3664 | 2.3664 | 2.3664 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040303 | 0.0040303 | 0.0040303 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004036 | | | 0.17 Nlocal: 1479.00 ave 1479 max 1479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 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: 95912.0 ave 95912 max 95912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95912 Ave neighs/atom = 64.849222 Neighbor list builds = 0 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.701 | 4.701 | 4.701 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -10020.916 0 -10020.916 -6541.7528 23179.717 66 0 -10021.077 0 -10021.077 530.47613 23116.96 Loop time of 0.128081 on 1 procs for 3 steps with 1479 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 = -10020.9161388036 -10021.0768321589 -10021.076853915 Force two-norm initial, final = 167.81112 0.98735317 Force max component initial, final = 120.40820 0.75249711 Final line search alpha, max atom move = 0.0021464203 0.0016151751 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12713 | 0.12713 | 0.12713 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001873 | 0.0001873 | 0.0001873 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007596 | | | 0.59 Nlocal: 1479.00 ave 1479 max 1479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415.00 ave 5415 max 5415 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: 97190.0 ave 97190 max 97190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97190 Ave neighs/atom = 65.713320 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 = 9 30 3 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) = 4.839 | 4.839 | 4.839 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10021.077 0 -10021.077 530.47613 Loop time of 2.19978e-06 on 1 procs for 0 steps with 1479 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1479.00 ave 1479 max 1479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421.00 ave 5421 max 5421 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: 97324.0 ave 97324 max 97324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97324 Ave neighs/atom = 65.803922 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) = 4.839 | 4.839 | 4.839 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 -10021.077 -10021.077 30.301735 99.110413 7.697398 530.47613 530.47613 52.080436 1548.1758 -8.8278306 2.425034 1095.2402 Loop time of 2.50014e-06 on 1 procs for 0 steps with 1479 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 1479.00 ave 1479 max 1479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421.00 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48662.0 ave 48662 max 48662 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97324.0 ave 97324 max 97324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97324 Ave neighs/atom = 65.803922 Neighbor list builds = 0 Dangerous builds = 0 1479 -10021.076853915 eV 2.42503396292759 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02