LAMMPS (24 Jan 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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -39.0107 0) to (27.5821 39.0107 5.16661) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29066 6.15901 5.16661 Created 458 atoms create_atoms CPU = 0.000854015 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29066 6.15901 5.16661 Created 458 atoms create_atoms CPU = 0.000653028 secs 458 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 7 18 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 906 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 7 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.391 | 5.391 | 5.391 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2906.1358 0 -2906.1358 8918.0203 189 0 -2950.9268 0 -2950.9268 -9697.2602 Loop time of 2.07024 on 1 procs for 189 steps with 906 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 = -2906.13582304 -2950.92419754 -2950.9267828 Force two-norm initial, final = 48.848 0.19477 Force max component initial, final = 14.3319 0.0219083 Final line search alpha, max atom move = 1 0.0219083 Iterations, force evaluations = 189 355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0123 | 2.0123 | 2.0123 | 0.0 | 97.20 Neigh | 0.025732 | 0.025732 | 0.025732 | 0.0 | 1.24 Comm | 0.020772 | 0.020772 | 0.020772 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01148 | | | 0.55 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6792 ave 6792 max 6792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204596 ave 204596 max 204596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204596 Ave neighs/atom = 225.823 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189 0 -2950.9268 0 -2950.9268 -9697.2602 11118.527 194 0 -2951.126 0 -2951.126 -8700.1211 11107.988 Loop time of 0.044384 on 1 procs for 5 steps with 906 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 = -2950.9267828 -2951.12522818 -2951.12597768 Force two-norm initial, final = 73.7453 0.328729 Force max component initial, final = 58.0163 0.0986554 Final line search alpha, max atom move = 0.000283551 2.79738e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042726 | 0.042726 | 0.042726 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001266 | | | 2.85 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6877 ave 6877 max 6877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204892 ave 204892 max 204892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204892 Ave neighs/atom = 226.15 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 7 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.533 | 5.533 | 5.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2951.126 0 -2951.126 -8700.1211 Loop time of 2.14577e-06 on 1 procs for 0 steps with 906 atoms 186.4% 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 | | 2.146e-06 | | |100.00 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204920 ave 204920 max 204920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204920 Ave neighs/atom = 226.181 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) = 5.533 | 5.533 | 5.533 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 -2951.126 -2951.126 27.673791 78.021387 5.1446177 -8700.1211 -8700.1211 14.276977 -26107.52 -7.1201852 2.4358267 1086.7609 Loop time of 1.90735e-06 on 1 procs for 0 steps with 906 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102460 ave 102460 max 102460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204920 ave 204920 max 204920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204920 Ave neighs/atom = 226.181 Neighbor list builds = 0 Dangerous builds = 0 906 -2951.12597768252 eV 2.43582674359937 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02