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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -63.8013 0) to (22.5559 63.8013 4.98177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.05159 5.44615 4.98177 Created 658 atoms create_atoms CPU = 0.00148487 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.05159 5.44615 4.98177 Created 658 atoms create_atoms CPU = 0.0013411 secs 658 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 22 1 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1304 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 11.85 | 11.85 | 11.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5461.613 0 -5461.613 7102.2192 46 0 -5515.3246 0 -5515.3246 -7917.8842 Loop time of 2.49851 on 1 procs for 46 steps with 1304 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 = -5461.61300874 -5515.31923281 -5515.32456641 Force two-norm initial, final = 59.2758 0.31986 Force max component initial, final = 14.5721 0.0237805 Final line search alpha, max atom move = 1 0.0237805 Iterations, force evaluations = 46 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4534 | 2.4534 | 2.4534 | 0.0 | 98.19 Neigh | 0.029105 | 0.029105 | 0.029105 | 0.0 | 1.16 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004174 | | | 0.17 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16010 ave 16010 max 16010 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: 809492 ave 809492 max 809492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809492 Ave neighs/atom = 620.776 Neighbor list builds = 1 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.85 | 11.85 | 11.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -5515.3246 0 -5515.3246 -7917.8842 14338.494 50 0 -5515.4875 0 -5515.4875 -2825.4504 14298.63 Loop time of 0.168416 on 1 procs for 4 steps with 1304 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 = -5515.32456641 -5515.48644051 -5515.48751651 Force two-norm initial, final = 101.902 0.559354 Force max component initial, final = 101.857 0.299205 Final line search alpha, max atom move = 0.000174587 5.22371e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16592 | 0.16592 | 0.16592 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001783 | | | 1.06 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16043 ave 16043 max 16043 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: 809696 ave 809696 max 809696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809696 Ave neighs/atom = 620.933 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 11.36 | 11.36 | 11.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5515.4875 0 -5515.4875 -2825.4504 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16043 ave 16043 max 16043 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: 810124 ave 810124 max 810124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810124 Ave neighs/atom = 621.261 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) = 11.36 | 11.36 | 11.36 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 -5515.4875 -5515.4875 22.565118 127.60258 4.9658929 -2825.4504 -2825.4504 -32.536813 -8410.395 -33.41934 2.3141518 490.24014 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16043 ave 16043 max 16043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405062 ave 405062 max 405062 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 810124 ave 810124 max 810124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810124 Ave neighs/atom = 621.261 Neighbor list builds = 0 Dangerous builds = 0 1304 -5515.48751651139 eV 2.31415176248941 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03