LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -68.8541 0) to (68.85 68.8541 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47941 5.47941 4.05 Created 1157 atoms create_atoms CPU = 0.000294924 secs 1157 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47941 5.47941 4.05 Created 1157 atoms create_atoms CPU = 0.000190973 secs 1157 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 34 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2283 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 34 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.079 | 6.079 | 6.079 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7626.4059 0 -7626.4059 -1950.6208 309 0 -7649.8548 0 -7649.8548 -6509.3694 Loop time of 4.19963 on 1 procs for 309 steps with 2283 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7626.40594972 -7649.85477442 -7649.85477442 Force two-norm initial, final = 15.1555 2.53275e-06 Force max component initial, final = 1.98999 7.62461e-07 Final line search alpha, max atom move = 1 7.62461e-07 Iterations, force evaluations = 309 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0986 | 4.0986 | 4.0986 | 0.0 | 97.59 Neigh | 0.027123 | 0.027123 | 0.027123 | 0.0 | 0.65 Comm | 0.045464 | 0.045464 | 0.045464 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02844 | | | 0.68 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13582 ave 13582 max 13582 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: 317866 ave 317866 max 317866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317866 Ave neighs/atom = 139.232 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes Step Temp E_pair E_mol TotEng Press Volume 309 0 -7649.8548 0 -7649.8548 -6509.3694 38398.873 1219 0 -7650.278 0 -7650.278 -1588.9816 38157.23 Loop time of 12.5526 on 1 procs for 910 steps with 2283 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 = -7649.85477442 -7650.27804692 -7650.27804692 Force two-norm initial, final = 187.39 0.000259483 Force max component initial, final = 139.835 0.00019388 Final line search alpha, max atom move = 1 0.00019388 Iterations, force evaluations = 910 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.989 | 11.989 | 11.989 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1234 | 0.1234 | 0.1234 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.44 | | | 3.51 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13582 ave 13582 max 13582 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: 317852 ave 317852 max 317852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317852 Ave neighs/atom = 139.226 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.217 | 6.217 | 6.217 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7650.278 0 -7650.278 -1588.9816 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2283 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13587 ave 13587 max 13587 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: 317990 ave 317990 max 317990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317990 Ave neighs/atom = 139.286 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.217 | 6.217 | 6.217 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 -7650.278 -7650.278 68.680475 137.7081 4.0344474 -1588.9816 -1588.9816 0.0081207625 -4766.9538 0.00084436927 2.5768277 1298.5208 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2283 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13587 ave 13587 max 13587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158995 ave 158995 max 158995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317990 ave 317990 max 317990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317990 Ave neighs/atom = 139.286 Neighbor list builds = 0 Dangerous builds = 0 2283 -7650.27804681971 eV 2.57682771967394 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16