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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -45.099784 0.0000000) to (27.616111 45.099784 7.0144992) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4542115 4.3642181 4.6763328 Created 749 atoms create_atoms CPU = 0.001 seconds 749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4542115 4.3642181 4.6763328 Created 749 atoms create_atoms CPU = 0.001 seconds 749 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 ghost atom cutoff = 6 binsize = 3, bins = 10 31 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 1475 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 ghost atom cutoff = 6 binsize = 3, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.699 | 4.699 | 4.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6221.821 0 -6221.821 10687.851 103 0 -6301.5287 0 -6301.5287 -9094.8698 Loop time of 3.80897 on 1 procs for 103 steps with 1475 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6221.82100571314 -6301.52443342203 -6301.52872304035 Force two-norm initial, final = 94.633486 0.20116764 Force max component initial, final = 17.111884 0.042505417 Final line search alpha, max atom move = 1.0000000 0.042505417 Iterations, force evaluations = 103 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7928 | 3.7928 | 3.7928 | 0.0 | 99.58 Neigh | 0.003212 | 0.003212 | 0.003212 | 0.0 | 0.08 Comm | 0.0063836 | 0.0063836 | 0.0063836 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006574 | | | 0.17 Nlocal: 1475.00 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5250.00 ave 5250 max 5250 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: 94736.0 ave 94736 max 94736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94736 Ave neighs/atom = 64.227797 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 : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.699 | 4.699 | 4.699 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -6301.5287 0 -6301.5287 -9094.8698 17472.846 107 0 -6301.8077 0 -6301.8077 -603.68146 17385.399 Loop time of 0.117038 on 1 procs for 4 steps with 1475 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 = -6301.52872304036 -6301.80586947089 -6301.80772881162 Force two-norm initial, final = 152.33151 2.4642825 Force max component initial, final = 124.55664 2.2087498 Final line search alpha, max atom move = 0.00011667614 0.00025770841 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11619 | 0.11619 | 0.11619 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001599 | 0.0001599 | 0.0001599 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006878 | | | 0.59 Nlocal: 1475.00 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4882.00 ave 4882 max 4882 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: 94760.0 ave 94760 max 94760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94760 Ave neighs/atom = 64.244068 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 ghost atom cutoff = 6 binsize = 3, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.834 | 4.834 | 4.834 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6301.8077 0 -6301.8077 -603.68146 Loop time of 1.90013e-06 on 1 procs for 0 steps with 1475 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: 1475.00 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888.00 ave 4888 max 4888 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: 94802.0 ave 94802 max 94802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94802 Ave neighs/atom = 64.272542 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) = 4.834 | 4.834 | 4.834 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 -6301.8077 -6301.8077 27.523598 90.199569 7.0028528 -603.68146 -603.68146 97.665518 -2111.9225 203.21256 2.2790087 1094.0466 Loop time of 2.6999e-06 on 1 procs for 0 steps with 1475 atoms 185.2% 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: 1475.00 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888.00 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47401.0 ave 47401 max 47401 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94802.0 ave 94802 max 94802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94802 Ave neighs/atom = 64.272542 Neighbor list builds = 0 Dangerous builds = 0 1475 -6301.80772881162 eV 2.27900869347717 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04