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 = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0.0000000 -72.904030 0.0000000) to (51.548070 72.904030 5.7275633) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0003552 6.7499981 5.7275633 Created 1300 atoms create_atoms CPU = 0.001 seconds 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0003552 6.7499981 5.7275633 Created 1300 atoms create_atoms CPU = 0.001 seconds 1300 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 = 15 42 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 16 atoms, new total = 2584 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 = 15 42 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) = 5.704 | 5.704 | 5.704 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8558.54 0 -8558.54 10796.767 64 0 -8665.0599 0 -8665.0599 601.64209 Loop time of 3.83147 on 1 procs for 64 steps with 2584 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 = -8558.54000071538 -8665.05234529939 -8665.05992147203 Force two-norm initial, final = 109.29649 0.36821918 Force max component initial, final = 22.361297 0.047942778 Final line search alpha, max atom move = 1.0000000 0.047942778 Iterations, force evaluations = 64 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8053 | 3.8053 | 3.8053 | 0.0 | 99.32 Neigh | 0.011678 | 0.011678 | 0.011678 | 0.0 | 0.30 Comm | 0.0079417 | 0.0079417 | 0.0079417 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00654 | | | 0.17 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9101.00 ave 9101 max 9101 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: 206080.0 ave 206080 max 206080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206080 Ave neighs/atom = 79.752322 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.705 | 5.705 | 5.705 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -8665.0599 0 -8665.0599 601.64209 43049.077 65 0 -8665.064 0 -8665.064 653.64644 43046.359 Loop time of 0.0947661 on 1 procs for 1 steps with 2584 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 = -8665.05992147204 -8665.05992147204 -8665.06399456772 Force two-norm initial, final = 13.745236 0.91628208 Force max component initial, final = 10.420099 0.64753810 Final line search alpha, max atom move = 9.5968377e-05 6.2143180e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094155 | 0.094155 | 0.094155 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001491 | 0.0001491 | 0.0001491 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004616 | | | 0.49 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9107.00 ave 9107 max 9107 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: 204592.0 ave 204592 max 204592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204592 Ave neighs/atom = 79.176471 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 = 15 42 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) = 5.842 | 5.842 | 5.842 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8665.064 0 -8665.064 653.64644 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2584 atoms 100.0% 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 | | 2e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9107.00 ave 9107 max 9107 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: 204560.0 ave 204560 max 204560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204560 Ave neighs/atom = 79.164087 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) = 5.842 | 5.842 | 5.842 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 -8665.064 -8665.064 51.567927 145.80806 5.7249965 653.64644 653.64644 24.110516 1916.9782 19.850573 2.6843056 1485.1067 Loop time of 2.60002e-06 on 1 procs for 0 steps with 2584 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9107.00 ave 9107 max 9107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102280.0 ave 102280 max 102280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204560.0 ave 204560 max 204560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204560 Ave neighs/atom = 79.164087 Neighbor list builds = 0 Dangerous builds = 0 2584 -8665.06399456772 eV 2.68430564413444 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04