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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -37.436429 0.0000000) to (37.432908 37.436429 3.5213917) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9689701 4.9689701 3.5213917 Created 454 atoms create_atoms CPU = 0.000 seconds 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9689701 4.9689701 3.5213917 Created 454 atoms create_atoms CPU = 0.000 seconds 454 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 = 13 25 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 900 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 = 13 25 2 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) = 4.550 | 4.550 | 4.550 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3913.3922 0 -3913.3922 33494.794 108 0 -3992.626 0 -3992.626 -1841.9142 Loop time of 4.44673 on 1 procs for 108 steps with 900 atoms 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3913.39219645526 -3992.62292763108 -3992.6260168579 Force two-norm initial, final = 66.228142 0.18314245 Force max component initial, final = 16.547770 0.017041144 Final line search alpha, max atom move = 1.0000000 0.017041144 Iterations, force evaluations = 108 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.432 | 4.432 | 4.432 | 0.0 | 99.67 Neigh | 0.0024348 | 0.0024348 | 0.0024348 | 0.0 | 0.05 Comm | 0.0072337 | 0.0072337 | 0.0072337 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005035 | | | 0.11 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4636.00 ave 4636 max 4636 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: 70110.0 ave 70110 max 70110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70110 Ave neighs/atom = 77.900000 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.551 | 4.551 | 4.551 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108 0 -3992.626 0 -3992.626 -1841.9142 9869.4356 110 0 -3992.632 0 -3992.632 -152.66627 9860.4617 Loop time of 0.0927527 on 1 procs for 2 steps with 900 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3992.6260168579 -3992.63201756743 -3992.63203551967 Force two-norm initial, final = 18.223698 0.19889819 Force max component initial, final = 14.754053 0.074125755 Final line search alpha, max atom move = 0.0026402046 0.00019570716 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09206 | 0.09206 | 0.09206 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001945 | 0.0001945 | 0.0001945 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004977 | | | 0.54 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4636.00 ave 4636 max 4636 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: 70184.0 ave 70184 max 70184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70184 Ave neighs/atom = 77.982222 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 = 13 25 2 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) = 4.689 | 4.689 | 4.689 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3992.632 0 -3992.632 -152.66627 Loop time of 2.10013e-06 on 1 procs for 0 steps with 900 atoms 142.8% 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 | | 2.1e-06 | | |100.00 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4636.00 ave 4636 max 4636 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: 70184.0 ave 70184 max 70184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70184 Ave neighs/atom = 77.982222 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) = 4.689 | 4.689 | 4.689 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 -3992.632 -3992.632 37.411475 74.872858 3.5202054 -152.66627 -152.66627 12.037423 -466.30264 -3.7335831 2.2471696 138.10822 Loop time of 2.40002e-06 on 1 procs for 0 steps with 900 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4636.00 ave 4636 max 4636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35092.0 ave 35092 max 35092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70184.0 ave 70184 max 70184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70184 Ave neighs/atom = 77.982222 Neighbor list builds = 0 Dangerous builds = 0 900 -3992.63203551967 eV 2.2471695720354 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04