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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -33.004535 0.0000000) to (40.418282 33.004535 7.7074639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1441450 4.8002020 5.1383093 Created 664 atoms create_atoms CPU = 0.001 seconds 664 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1441450 4.8002020 5.1383093 Created 664 atoms create_atoms CPU = 0.000 seconds 664 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 21 3 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1318 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8020.2647 0 -8020.2647 190272.38 71 0 -8902.5083 0 -8902.5083 10925.684 Loop time of 2.14429 on 1 procs for 71 steps with 1318 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8020.26467850948 -8902.4995171691 -8902.5083013874 Force two-norm initial, final = 633.36964 0.53583335 Force max component initial, final = 74.169782 0.084069646 Final line search alpha, max atom move = 0.26396490 0.022191436 Iterations, force evaluations = 71 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1316 | 2.1316 | 2.1316 | 0.0 | 99.41 Neigh | 0.0053305 | 0.0053305 | 0.0053305 | 0.0 | 0.25 Comm | 0.0034279 | 0.0034279 | 0.0034279 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003902 | | | 0.18 Nlocal: 1318.00 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239.00 ave 4239 max 4239 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: 84670.0 ave 84670 max 84670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84670 Ave neighs/atom = 64.241275 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -8902.5083 0 -8902.5083 10925.684 20563.307 75 0 -8902.7663 0 -8902.7663 5565.0307 20604.929 Loop time of 0.113637 on 1 procs for 4 steps with 1318 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 = -8902.5083013874 -8902.7583516894 -8902.76633501125 Force two-norm initial, final = 156.44159 10.076192 Force max component initial, final = 155.64012 9.0236311 Final line search alpha, max atom move = 4.7509194e-05 0.00042870544 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11276 | 0.11276 | 0.11276 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001569 | 0.0001569 | 0.0001569 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007172 | | | 0.63 Nlocal: 1318.00 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241.00 ave 4241 max 4241 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: 84632.0 ave 84632 max 84632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84632 Ave neighs/atom = 64.212443 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.736 | 4.736 | 4.736 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8902.7663 0 -8902.7663 5565.0307 Loop time of 2.29999e-06 on 1 procs for 0 steps with 1318 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1318.00 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4235.00 ave 4235 max 4235 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: 84612.0 ave 84612 max 84612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84612 Ave neighs/atom = 64.197269 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) = 4.736 | 4.736 | 4.736 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 -8902.7663 -8902.7663 40.551653 66.009071 7.6976639 5565.0307 5565.0307 703.96534 15646.945 344.18188 2.4614301 1782.4914 Loop time of 2.50002e-06 on 1 procs for 0 steps with 1318 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 1318.00 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4235.00 ave 4235 max 4235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42306.0 ave 42306 max 42306 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84612.0 ave 84612 max 84612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84612 Ave neighs/atom = 64.197269 Neighbor list builds = 0 Dangerous builds = 0 1318 -8902.76633501125 eV 2.4614301105405 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02