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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -61.82 0) to (61.8159 61.82 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57139 5.57139 4.0497 Created 934 atoms create_atoms CPU = 0.00028801 secs 934 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57139 5.57139 4.0497 Created 934 atoms create_atoms CPU = 0.000156879 secs 934 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 17 33 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1840 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 17 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6155.4724 0 -6155.4724 1307.632 472 0 -6186.3455 0 -6186.3455 -6198.1066 Loop time of 4.15155 on 1 procs for 472 steps with 1840 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 = -6155.47237592 -6186.34553888 -6186.34553888 Force two-norm initial, final = 45.5173 7.04791e-06 Force max component initial, final = 10.2186 1.21652e-06 Final line search alpha, max atom move = 1 1.21652e-06 Iterations, force evaluations = 472 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0352 | 4.0352 | 4.0352 | 0.0 | 97.20 Neigh | 0.024187 | 0.024187 | 0.024187 | 0.0 | 0.58 Comm | 0.055861 | 0.055861 | 0.055861 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03627 | | | 0.87 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10990 ave 10990 max 10990 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: 214520 ave 214520 max 214520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214520 Ave neighs/atom = 116.587 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 : 472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 472 0 -6186.3455 0 -6186.3455 -6198.1066 30951.508 1472 0 -6186.6948 0 -6186.6948 -1013.4143 30760.959 Loop time of 8.49512 on 1 procs for 1000 steps with 1840 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6186.34553888 -6186.69481868 -6186.69481878 Force two-norm initial, final = 156.077 0.0343154 Force max component initial, final = 116.205 0.0304929 Final line search alpha, max atom move = 0.0159939 0.000487701 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0064 | 8.0064 | 8.0064 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10727 | 0.10727 | 0.10727 | 0.0 | 1.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3814 | | | 4.49 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10995 ave 10995 max 10995 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: 215200 ave 215200 max 215200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215200 Ave neighs/atom = 116.957 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 17 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.714 | 5.714 | 5.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6186.6948 0 -6186.6948 -1013.4143 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10995 ave 10995 max 10995 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: 224788 ave 224788 max 224788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224788 Ave neighs/atom = 122.167 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) = 5.714 | 5.714 | 5.714 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 -6186.6948 -6186.6948 61.690807 123.63997 4.0329286 -1013.4143 -1013.4143 0.35814266 -3039.0196 -1.5816371 2.5730881 1017.0393 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10995 ave 10995 max 10995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112394 ave 112394 max 112394 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224788 ave 224788 max 224788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224788 Ave neighs/atom = 122.167 Neighbor list builds = 0 Dangerous builds = 0 1840 -6186.69481877515 eV 2.57308810508597 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12