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 -47.234747 0.0000000) to (16.698573 47.234747 5.7275633) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8758831 6.9456908 5.7275633 Created 274 atoms create_atoms CPU = 0.000 seconds 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8758831 6.9456908 5.7275633 Created 274 atoms create_atoms CPU = 0.000 seconds 274 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 = 5 27 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 8 atoms, new total = 540 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 = 5 27 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) = 4.500 | 4.500 | 4.500 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1794.6309 0 -1794.6309 7405.3258 53 0 -1807.9401 0 -1807.9401 -524.72701 Loop time of 0.66208 on 1 procs for 53 steps with 540 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 = -1794.63094884701 -1807.93842074697 -1807.94005680419 Force two-norm initial, final = 30.149808 0.16582539 Force max component initial, final = 9.6203383 0.030080708 Final line search alpha, max atom move = 1.0000000 0.030080708 Iterations, force evaluations = 53 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65893 | 0.65893 | 0.65893 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018603 | 0.0018603 | 0.0018603 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001286 | | | 0.19 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3211.00 ave 3211 max 3211 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: 42136.0 ave 42136 max 42136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42136 Ave neighs/atom = 78.029630 Neighbor list builds = 0 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.500 | 4.500 | 4.500 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -1807.9401 0 -1807.9401 -524.72701 9035.2642 55 0 -1807.946 0 -1807.946 340.25932 9025.1869 Loop time of 0.0324463 on 1 procs for 2 steps with 540 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 = -1807.94005680419 -1807.94531555658 -1807.94596476672 Force two-norm initial, final = 9.7216943 0.42216443 Force max component initial, final = 9.3385346 0.32609898 Final line search alpha, max atom move = 0.00044428233 0.00014488001 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032129 | 0.032129 | 0.032129 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.56e-05 | 7.56e-05 | 7.56e-05 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002419 | | | 0.75 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3176.00 ave 3176 max 3176 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: 42600.0 ave 42600 max 42600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42600 Ave neighs/atom = 78.888889 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 = 5 27 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) = 4.638 | 4.638 | 4.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1807.946 0 -1807.946 340.25932 Loop time of 2.00002e-06 on 1 procs for 0 steps with 540 atoms 150.0% 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: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3176.00 ave 3176 max 3176 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: 42896.0 ave 42896 max 42896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42896 Ave neighs/atom = 79.437037 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) = 4.638 | 4.638 | 4.638 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 -1807.946 -1807.946 16.701028 94.469495 5.7203342 340.25932 340.25932 -37.588226 1116.1831 -57.816939 2.6181398 366.74171 Loop time of 2.10002e-06 on 1 procs for 0 steps with 540 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3176.00 ave 3176 max 3176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21448.0 ave 21448 max 21448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42896.0 ave 42896 max 42896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42896 Ave neighs/atom = 79.437037 Neighbor list builds = 0 Dangerous builds = 0 540 -1807.94596476672 eV 2.61813984232796 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00