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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -40.883613 0.0000000) to (17.701559 40.883613 6.2584463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9005197 5.1100000 6.2584463 Created 396 atoms create_atoms CPU = 0.001 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9005197 5.1100000 6.2584463 Created 396 atoms create_atoms CPU = 0.000 seconds 396 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 6 24 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 766 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.970 | 4.970 | 4.970 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2592.0959 0 -2592.0959 47168.077 103 0 -2699.8381 0 -2699.8381 2241.9844 Loop time of 4.01069 on 1 procs for 103 steps with 766 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 = -2592.09589118776 -2699.83567281453 -2699.83813342036 Force two-norm initial, final = 115.36337 0.15243712 Force max component initial, final = 20.423940 0.039216816 Final line search alpha, max atom move = 1.0000000 0.039216816 Iterations, force evaluations = 103 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9946 | 3.9946 | 3.9946 | 0.0 | 99.60 Neigh | 0.0059144 | 0.0059144 | 0.0059144 | 0.0 | 0.15 Comm | 0.0061269 | 0.0061269 | 0.0061269 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004011 | | | 0.10 Nlocal: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4586.00 ave 4586 max 4586 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: 101118.0 ave 101118 max 101118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101118 Ave neighs/atom = 132.00783 Neighbor list builds = 2 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) = 4.970 | 4.970 | 4.970 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -2699.8381 0 -2699.8381 2241.9844 9058.5214 107 0 -2699.889 0 -2699.889 82.908093 9074.1479 Loop time of 0.163941 on 1 procs for 4 steps with 766 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 = -2699.83813342036 -2699.88889089851 -2699.8889762737 Force two-norm initial, final = 36.623668 0.19288542 Force max component initial, final = 36.387504 0.036547079 Final line search alpha, max atom move = 0.00066184495 2.4188499e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16308 | 0.16308 | 0.16308 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001962 | 0.0001962 | 0.0001962 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00066 | | | 0.40 Nlocal: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4583.00 ave 4583 max 4583 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: 101070.0 ave 101070 max 101070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101070 Ave neighs/atom = 131.94517 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2699.889 0 -2699.889 82.908093 Loop time of 2.20002e-06 on 1 procs for 0 steps with 766 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: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4590.00 ave 4590 max 4590 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: 101000.0 ave 101000 max 101000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101000 Ave neighs/atom = 131.85379 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) = 5.107 | 5.107 | 5.107 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 -2699.889 -2699.889 17.684585 81.767226 6.2752599 82.908093 82.908093 2.8835778 244.39421 1.4464963 2.3447818 476.40815 Loop time of 2.20002e-06 on 1 procs for 0 steps with 766 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: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4590.00 ave 4590 max 4590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50500.0 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101000.0 ave 101000 max 101000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101000 Ave neighs/atom = 131.85379 Neighbor list builds = 0 Dangerous builds = 0 766 -2699.8889762737 eV 2.34478182479535 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04