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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -48.1858 0) to (59.0105 48.1858 9.76748) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65854 5.94023 6.51166 Created 1757 atoms create_atoms CPU = 0.000498056 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65854 5.94023 6.51166 Created 1757 atoms create_atoms CPU = 0.000390053 secs 1757 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 25 3 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 3492 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.542 | 6.542 | 6.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11677.526 0 -11677.526 9720.2587 46 0 -11798.001 0 -11798.001 -94.541986 Loop time of 0.586645 on 1 procs for 46 steps with 3492 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11677.525755 -11797.9890243 -11798.0006066 Force two-norm initial, final = 69.0113 0.26257 Force max component initial, final = 7.47774 0.0222451 Final line search alpha, max atom move = 1 0.0222451 Iterations, force evaluations = 46 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55227 | 0.55227 | 0.55227 | 0.0 | 94.14 Neigh | 0.024832 | 0.024832 | 0.024832 | 0.0 | 4.23 Comm | 0.0043354 | 0.0043354 | 0.0043354 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005212 | | | 0.89 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9965 ave 9965 max 9965 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: 481580 ave 481580 max 481580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481580 Ave neighs/atom = 137.91 Neighbor list builds = 2 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.543 | 6.543 | 6.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -11798.001 0 -11798.001 -94.541986 55547.083 48 0 -11798.015 0 -11798.015 -127.49276 55548.893 Loop time of 0.0350811 on 1 procs for 2 steps with 3492 atoms 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11798.0006066 -11798.0142203 -11798.0146122 Force two-norm initial, final = 26.5866 0.268876 Force max component initial, final = 20.9673 0.0341478 Final line search alpha, max atom move = 0.000143066 4.88537e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033948 | 0.033948 | 0.033948 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008805 | | | 2.51 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9957 ave 9957 max 9957 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: 482114 ave 482114 max 482114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482114 Ave neighs/atom = 138.062 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.68 | 6.68 | 6.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11798.015 0 -11798.015 -127.49276 Loop time of 1.28746e-05 on 1 procs for 0 steps with 3492 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 | | 1.287e-05 | | |100.00 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9955 ave 9955 max 9955 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: 482126 ave 482126 max 482126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482126 Ave neighs/atom = 138.066 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) = 6.68 | 6.68 | 6.68 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 -11798.015 -11798.015 58.967227 96.371681 9.7749663 -127.49276 -127.49276 0.11484701 -381.60746 -0.98566578 2.610015 1740.314 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3492 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: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9955 ave 9955 max 9955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241063 ave 241063 max 241063 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482126 ave 482126 max 482126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482126 Ave neighs/atom = 138.066 Neighbor list builds = 0 Dangerous builds = 0 3492 -5477.49461221443 eV 2.61001496618611 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00