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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -65.4405 0) to (23.1354 65.4405 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20707 5.58608 5.10976 Created 658 atoms create_atoms CPU = 0.00166607 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20707 5.58608 5.10976 Created 658 atoms create_atoms CPU = 0.00142407 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 5 26 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 10.4596 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 5 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.771 | 6.771 | 6.771 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4502.2665 0 -4502.2665 4990.2239 46 0 -4545.5401 0 -4545.5401 -6427.0015 Loop time of 1.51584 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 = -4502.26652805 -4545.53597942 -4545.54005447 Force two-norm initial, final = 45.6851 0.253054 Force max component initial, final = 11.1193 0.0225564 Final line search alpha, max atom move = 1 0.0225564 Iterations, force evaluations = 46 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4835 | 1.4835 | 1.4835 | 0.0 | 97.86 Neigh | 0.018595 | 0.018595 | 0.018595 | 0.0 | 1.23 Comm | 0.0094893 | 0.0094893 | 0.0094893 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004283 | | | 0.28 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13096 ave 13096 max 13096 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: 499752 ave 499752 max 499752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499752 Ave neighs/atom = 383.245 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) = 6.772 | 6.772 | 6.772 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -4545.5401 0 -4545.5401 -6427.0015 15472.309 50 0 -4545.6876 0 -4545.6876 -2158.2502 15421.558 Loop time of 0.092016 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 = -4545.54005447 -4545.68433593 -4545.68763501 Force two-norm initial, final = 86.5474 0.650112 Force max component initial, final = 86.1736 0.548464 Final line search alpha, max atom move = 9.38771e-05 5.14882e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089935 | 0.089935 | 0.089935 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001509 | | | 1.64 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13116 ave 13116 max 13116 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: 500908 ave 500908 max 500908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500908 Ave neighs/atom = 384.132 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 5 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.91 | 6.91 | 6.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4545.6876 0 -4545.6876 -2158.2502 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: 13116 ave 13116 max 13116 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: 501388 ave 501388 max 501388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501388 Ave neighs/atom = 384.5 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) = 6.91 | 6.91 | 6.91 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 -4545.6876 -4545.6876 23.140572 130.88102 5.0918724 -2158.2502 -2158.2502 56.993663 -6514.164 -17.580274 2.3713408 514.36198 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: 13116 ave 13116 max 13116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250694 ave 250694 max 250694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 501388 ave 501388 max 501388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501388 Ave neighs/atom = 384.5 Neighbor list builds = 0 Dangerous builds = 0 1304 -4545.68763501181 eV 2.37134081062031 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01