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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -61.0047 0) to (61.0006 61.0047 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52843 4.52843 4.03104 Created 917 atoms create_atoms CPU = 0.000231981 secs 917 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52843 4.52843 4.03104 Created 917 atoms create_atoms CPU = 0.000138998 secs 917 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1809 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.57 | 5.57 | 5.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6046.0695 0 -6046.0695 221.25457 292 0 -6061.1429 0 -6061.1429 -5730.6272 Loop time of 2.33217 on 1 procs for 292 steps with 1809 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 = -6046.06948131 -6061.14287563 -6061.14287563 Force two-norm initial, final = 17.624 6.13937e-06 Force max component initial, final = 4.57528 1.40021e-06 Final line search alpha, max atom move = 1 1.40021e-06 Iterations, force evaluations = 292 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2758 | 2.2758 | 2.2758 | 0.0 | 97.58 Neigh | 0.004127 | 0.004127 | 0.004127 | 0.0 | 0.18 Comm | 0.032062 | 0.032062 | 0.032062 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0202 | | | 0.87 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10897 ave 10897 max 10897 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: 237196 ave 237196 max 237196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237196 Ave neighs/atom = 131.12 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 : 292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.57 | 5.57 | 5.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292 0 -6061.1429 0 -6061.1429 -5730.6272 30001.588 1292 0 -6061.346 0 -6061.346 -2067.5351 29849.303 Loop time of 9.36015 on 1 procs for 1000 steps with 1809 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6061.14287563 -6061.34600012 -6061.34600014 Force two-norm initial, final = 109.671 0.0296721 Force max component initial, final = 84.9659 0.0219418 Final line search alpha, max atom move = 0.0692499 0.00151947 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8539 | 8.8539 | 8.8539 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11024 | 0.11024 | 0.11024 | 0.0 | 1.18 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.396 | | | 4.23 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10894 ave 10894 max 10894 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: 237030 ave 237030 max 237030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237030 Ave neighs/atom = 131.028 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.708 | 5.708 | 5.708 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6061.346 0 -6061.346 -2067.5351 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1809 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 | | 2.146e-06 | | |100.00 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10906 ave 10906 max 10906 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: 237282 ave 237282 max 237282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237282 Ave neighs/atom = 131.167 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) = 5.708 | 5.708 | 5.708 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 -6061.346 -6061.346 60.788475 122.00935 4.0245732 -2067.5351 -2067.5351 1.1736424 -6204.2804 0.5015082 2.524148 727.02093 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1809 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 | | 2.146e-06 | | |100.00 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10906 ave 10906 max 10906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118641 ave 118641 max 118641 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 237282 ave 237282 max 237282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237282 Ave neighs/atom = 131.167 Neighbor list builds = 0 Dangerous builds = 0 1809 -6061.34600014418 eV 2.52414804694395 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11