LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63366 3.63366 3.63366 Created orthogonal box = (0 -40.6292 0) to (19.9024 40.6292 8.90062) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3073 4.87507 5.93375 Created 612 atoms create_atoms CPU = 0.000216007 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3073 4.87507 5.93375 Created 612 atoms create_atoms CPU = 0.000115871 secs 612 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 7 29 4 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 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 1188 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 7 29 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4821.793 0 -4821.793 4867.518 58 0 -4851.1798 0 -4851.1798 -2181.33 Loop time of 11.7657 on 1 procs for 58 steps with 1188 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 = -4821.79304492 -4851.17547459 -4851.17975931 Force two-norm initial, final = 22.0704 0.193435 Force max component initial, final = 4.22773 0.0252315 Final line search alpha, max atom move = 1 0.0252315 Iterations, force evaluations = 58 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.759 | 11.759 | 11.759 | 0.0 | 99.95 Neigh | 0.0020969 | 0.0020969 | 0.0020969 | 0.0 | 0.02 Comm | 0.0020533 | 0.0020533 | 0.0020533 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002094 | | | 0.02 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 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: 66888 ave 66888 max 66888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66888 Ave neighs/atom = 56.303 Neighbor list builds = 1 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -4851.1798 0 -4851.1798 -2181.33 14394.405 60 0 -4851.2058 0 -4851.2058 480.11247 14367.041 Loop time of 0.435171 on 1 procs for 2 steps with 1188 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4851.17975931 -4851.20526563 -4851.2057515 Force two-norm initial, final = 37.7347 0.316785 Force max component initial, final = 28.1856 0.189797 Final line search alpha, max atom move = 0.000426381 8.09258e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43484 | 0.43484 | 0.43484 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002642 | | | 0.06 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3632 ave 3632 max 3632 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: 64920 ave 64920 max 64920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64920 Ave neighs/atom = 54.6465 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 7 29 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.687 | 4.687 | 4.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4851.2058 0 -4851.2058 480.11247 Loop time of 0 on 1 procs for 0 steps with 1188 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 | | 0 | | | 0.00 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3632 ave 3632 max 3632 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: 65088 ave 65088 max 65088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65088 Ave neighs/atom = 54.7879 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) = 4.687 | 4.687 | 4.687 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 -4851.2058 -4851.2058 19.878155 81.258421 8.8945276 480.11247 480.11247 -19.23142 1480.72 -21.151187 2.3360596 764.41952 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1188 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 | | 1.192e-06 | | |100.00 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3632 ave 3632 max 3632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32544 ave 32544 max 32544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65088 ave 65088 max 65088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65088 Ave neighs/atom = 54.7879 Neighbor list builds = 0 Dangerous builds = 0 1188 -3027.34654818173 eV 2.33605955289166 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12