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 = 4.03207 4.03207 4.03207 Created orthogonal box = (0 -50.5258 0) to (50.5217 50.5258 4.03207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47051 5.47051 4.03207 Created 630 atoms create_atoms CPU = 0.000305891 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47051 5.47051 4.03207 Created 630 atoms create_atoms CPU = 0.000161886 secs 630 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 = 14 27 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 22 atoms, new total = 1238 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 = 14 27 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) = 5.045 | 5.045 | 5.045 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4124.6699 0 -4124.6699 1351.8444 278 0 -4145.5726 0 -4145.5726 -5763.0658 Loop time of 1.81008 on 1 procs for 278 steps with 1238 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 = -4124.66991645 -4145.57259227 -4145.57259227 Force two-norm initial, final = 26.5087 1.90325e-06 Force max component initial, final = 5.39624 2.93005e-07 Final line search alpha, max atom move = 1 2.93005e-07 Iterations, force evaluations = 278 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7649 | 1.7649 | 1.7649 | 0.0 | 97.51 Neigh | 0.003931 | 0.003931 | 0.003931 | 0.0 | 0.22 Comm | 0.024872 | 0.024872 | 0.024872 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01635 | | | 0.90 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8017 ave 8017 max 8017 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: 161368 ave 161368 max 161368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161368 Ave neighs/atom = 130.346 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 : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.045 | 5.045 | 5.045 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278 0 -4145.5726 0 -4145.5726 -5763.0658 20584.939 1278 0 -4145.7755 0 -4145.7755 -1145.0022 20464.291 Loop time of 6.52465 on 1 procs for 1000 steps with 1238 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4145.57259227 -4145.77553803 -4145.77553986 Force two-norm initial, final = 95.9515 0.145199 Force max component initial, final = 73.5626 0.143581 Final line search alpha, max atom move = 0.145082 0.0208311 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1545 | 6.1545 | 6.1545 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080768 | 0.080768 | 0.080768 | 0.0 | 1.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2893 | | | 4.43 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8012 ave 8012 max 8012 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: 161436 ave 161436 max 161436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161436 Ave neighs/atom = 130.401 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 = 14 27 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) = 5.183 | 5.183 | 5.183 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4145.7755 0 -4145.7755 -1145.0022 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8022 ave 8022 max 8022 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: 161676 ave 161676 max 161676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161676 Ave neighs/atom = 130.595 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) = 5.183 | 5.183 | 5.183 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 -4145.7755 -4145.7755 50.340909 101.05153 4.0228398 -1145.0022 -1145.0022 1.1514801 -3447.3734 11.215422 2.5626087 979.36448 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8022 ave 8022 max 8022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80838 ave 80838 max 80838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161676 ave 161676 max 161676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161676 Ave neighs/atom = 130.595 Neighbor list builds = 0 Dangerous builds = 0 1238 -4145.7755398612 eV 2.56260869886831 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08