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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -51.548488 0.0000000) to (36.448261 51.548488 4.0498067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9497638 4.7727430 4.0498067 Created 649 atoms create_atoms CPU = 0.001 seconds 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9497638 4.7727430 4.0498067 Created 649 atoms create_atoms CPU = 0.001 seconds 649 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 = 12 32 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1292 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 = 12 32 2 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) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5459.7374 0 -5459.7374 16000.902 23 0 -5528.0338 0 -5528.0338 -1471.2017 Loop time of 2.23091 on 1 procs for 23 steps with 1292 atoms 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5459.73740212437 -5528.02852929272 -5528.03379486406 Force two-norm initial, final = 103.04498 0.20208911 Force max component initial, final = 24.460674 0.037475794 Final line search alpha, max atom move = 0.76189918 0.028552777 Iterations, force evaluations = 23 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2235 | 2.2235 | 2.2235 | 0.0 | 99.67 Neigh | 0.0043889 | 0.0043889 | 0.0043889 | 0.0 | 0.20 Comm | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001308 | | | 0.06 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7576.00 ave 7576 max 7576 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: 141788.0 ave 141788 max 141788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141788 Ave neighs/atom = 109.74303 Neighbor list builds = 1 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -5528.0338 0 -5528.0338 -1471.2017 15217.981 25 0 -5528.0529 0 -5528.0529 -699.15317 15211.121 Loop time of 0.19459 on 1 procs for 2 steps with 1292 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 = -5528.03379486407 -5528.0515752519 -5528.05286359442 Force two-norm initial, final = 29.578868 2.7024831 Force max component initial, final = 28.181189 2.6172151 Final line search alpha, max atom move = 0.00012264998 0.00032100138 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19398 | 0.19398 | 0.19398 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001491 | 0.0001491 | 0.0001491 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004633 | | | 0.24 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7590.00 ave 7590 max 7590 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: 141806.0 ave 141806 max 141806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141806 Ave neighs/atom = 109.75697 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 = 12 32 2 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) = 5.190 | 5.190 | 5.190 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5528.0529 0 -5528.0529 -699.15317 Loop time of 2.10002e-06 on 1 procs for 0 steps with 1292 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: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7590.00 ave 7590 max 7590 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: 141794.0 ave 141794 max 141794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141794 Ave neighs/atom = 109.74768 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) = 5.190 | 5.190 | 5.190 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 -5528.0529 -5528.0529 36.470845 103.09698 4.0454745 -699.15317 -699.15317 -67.52111 -1754.5639 -275.3745 2.2975959 499.3963 Loop time of 2.50002e-06 on 1 procs for 0 steps with 1292 atoms 200.0% 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: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7590.00 ave 7590 max 7590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70897.0 ave 70897 max 70897 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141794.0 ave 141794 max 141794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141794 Ave neighs/atom = 109.74768 Neighbor list builds = 0 Dangerous builds = 0 1292 -5528.05286359442 eV 2.29759592456973 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02