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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0.0000000 -43.724241 0.0000000) to (14.573400 43.724241 4.0419339) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6051538 5.6051538 4.0419339 Created 158 atoms create_atoms CPU = 0.000 seconds 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6051538 5.6051538 4.0419339 Created 158 atoms create_atoms CPU = 0.000 seconds 158 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 ghost atom cutoff = 6 binsize = 3, bins = 5 30 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 308 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 ghost atom cutoff = 6 binsize = 3, bins = 5 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.413 | 4.413 | 4.413 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1031.4549 0 -1031.4549 -308.87995 15 0 -1034.3148 0 -1034.3148 -4768.068 Loop time of 0.0578088 on 1 procs for 15 steps with 308 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 = -1031.45493357658 -1034.31435710848 -1034.31483965895 Force two-norm initial, final = 7.9637575 0.53230860 Force max component initial, final = 2.8513959 0.13818206 Final line search alpha, max atom move = 0.40770419 0.056337406 Iterations, force evaluations = 15 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057279 | 0.057279 | 0.057279 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002841 | 0.0002841 | 0.0002841 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002453 | | | 0.42 Nlocal: 308.000 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1887.00 ave 1887 max 1887 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: 16416.0 ave 16416 max 16416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16416 Ave neighs/atom = 53.298701 Neighbor list builds = 0 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.413 | 4.413 | 4.413 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -1034.3148 0 -1034.3148 -4768.068 5151.1283 24 0 -1034.4021 0 -1034.4021 131.8025 5117.3326 Loop time of 0.0231169 on 1 procs for 9 steps with 308 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 = -1034.31483965895 -1034.40118915072 -1034.40213014391 Force two-norm initial, final = 24.885880 0.69253499 Force max component initial, final = 22.284437 0.45818173 Final line search alpha, max atom move = 0.0010328420 0.00047322933 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022642 | 0.022642 | 0.022642 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003723 | | | 1.61 Nlocal: 308.000 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1887.00 ave 1887 max 1887 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: 16472.0 ave 16472 max 16472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16472 Ave neighs/atom = 53.480519 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 ghost atom cutoff = 6 binsize = 3, bins = 5 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.551 | 4.551 | 4.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1034.4021 0 -1034.4021 131.8025 Loop time of 2.10002e-06 on 1 procs for 0 steps with 308 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: 308.000 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1887.00 ave 1887 max 1887 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: 16504.0 ave 16504 max 16504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16504 Ave neighs/atom = 53.584416 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) = 4.551 | 4.551 | 4.551 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 -1034.4021 -1034.4021 14.607302 87.448483 4.0060961 131.8025 131.8025 -143.78501 608.76721 -69.5747 2.5506906 205.63062 Loop time of 3.30003e-06 on 1 procs for 0 steps with 308 atoms 90.9% 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 | | 3.3e-06 | | |100.00 Nlocal: 308.000 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1887.00 ave 1887 max 1887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8252.00 ave 8252 max 8252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16504.0 ave 16504 max 16504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16504 Ave neighs/atom = 53.584416 Neighbor list builds = 0 Dangerous builds = 0 308 -1034.40213014391 eV 2.55069062635334 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00