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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -45.127031 0.0000000) to (11.280866 45.127031 3.5673230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5123463 4.5123463 3.5673230 Created 162 atoms create_atoms CPU = 0.000 seconds 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5123463 4.5123463 3.5673230 Created 162 atoms create_atoms CPU = 0.000 seconds 162 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 33 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 317 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1316.9507 0 -1316.9507 12090.61 69 0 -1334.1206 0 -1334.1206 13280.958 Loop time of 0.594677 on 1 procs for 69 steps with 317 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 = -1316.95065491961 -1334.11973205827 -1334.12056307673 Force two-norm initial, final = 37.747421 0.14477680 Force max component initial, final = 13.994130 0.058394082 Final line search alpha, max atom move = 1.0000000 0.058394082 Iterations, force evaluations = 69 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59046 | 0.59046 | 0.59046 | 0.0 | 99.29 Neigh | 0.0007127 | 0.0007127 | 0.0007127 | 0.0 | 0.12 Comm | 0.002153 | 0.002153 | 0.002153 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001353 | | | 0.23 Nlocal: 317.000 ave 317 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2475.00 ave 2475 max 2475 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: 17732.0 ave 17732 max 17732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17732 Ave neighs/atom = 55.936909 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -1334.1206 0 -1334.1206 13280.958 3632.0483 103 0 -1334.9137 0 -1334.9137 -5473.2666 3717.3526 Loop time of 0.163106 on 1 procs for 34 steps with 317 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 = -1334.12056307673 -1334.9133493625 -1334.91372198199 Force two-norm initial, final = 51.844581 2.6673604 Force max component initial, final = 49.329943 1.6183170 Final line search alpha, max atom move = 0.00095818136 0.0015506412 Iterations, force evaluations = 34 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1606 | 0.1606 | 0.1606 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005561 | 0.0005561 | 0.0005561 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001951 | | | 1.20 Nlocal: 317.000 ave 317 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2523.00 ave 2523 max 2523 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: 17836.0 ave 17836 max 17836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17836 Ave neighs/atom = 56.264984 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1334.9137 0 -1334.9137 -5473.2666 Loop time of 2.20002e-06 on 1 procs for 0 steps with 317 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: 317.000 ave 317 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2459.00 ave 2459 max 2459 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: 18406.0 ave 18406 max 18406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18406 Ave neighs/atom = 58.063091 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) = 4.565 | 4.565 | 4.565 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 -1334.9137 -1334.9137 11.654431 90.254061 3.5340764 -5473.2666 -5473.2666 -720.591 -15053.509 -645.70014 2.2852335 170.55098 Loop time of 2.2999e-06 on 1 procs for 0 steps with 317 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: 317.000 ave 317 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2459.00 ave 2459 max 2459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9203.00 ave 9203 max 9203 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18406.0 ave 18406 max 18406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18406 Ave neighs/atom = 58.063091 Neighbor list builds = 0 Dangerous builds = 0 317 -1334.91372198199 eV 2.28523345281832 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00