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 = 3.86934 3.86934 3.86934 Created orthogonal box = (0 -57.1339 0) to (57.1301 57.1339 3.86934) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24129 5.24129 3.86934 Created 874 atoms create_atoms CPU = 0.000363827 secs 874 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24129 5.24129 3.86934 Created 874 atoms create_atoms CPU = 0.000262976 secs 874 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 14 28 1 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 8.19533 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1722 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 14 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.577 | 5.577 | 5.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5466.1971 0 -5466.1971 -1169.5304 267 0 -5498.3714 0 -5498.3714 -10771.564 Loop time of 3.32845 on 1 procs for 267 steps with 1722 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5466.19707861 -5498.37142304 -5498.37142304 Force two-norm initial, final = 47.7127 5.11159e-05 Force max component initial, final = 11.2908 1.1804e-05 Final line search alpha, max atom move = 1 1.1804e-05 Iterations, force evaluations = 267 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2715 | 3.2715 | 3.2715 | 0.0 | 98.29 Neigh | 0.0063899 | 0.0063899 | 0.0063899 | 0.0 | 0.19 Comm | 0.031311 | 0.031311 | 0.031311 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01922 | | | 0.58 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10933 ave 10933 max 10933 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: 249336 ave 249336 max 249336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249336 Ave neighs/atom = 144.794 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 : 267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.577 | 5.577 | 5.577 Mbytes Step Temp E_pair E_mol TotEng Press Volume 267 0 -5498.3714 0 -5498.3714 -10771.564 25259.548 1267 0 -5498.8873 0 -5498.8873 -1561.6071 25096.188 Loop time of 12.531 on 1 procs for 1000 steps with 1722 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 = -5498.37142304 -5498.8872549 -5498.8872549 Force two-norm initial, final = 223.335 0.00663901 Force max component initial, final = 158.853 0.00662647 Final line search alpha, max atom move = 0.594269 0.0039379 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.04 | 12.04 | 12.04 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10903 | 0.10903 | 0.10903 | 0.0 | 0.87 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3818 | | | 3.05 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10933 ave 10933 max 10933 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: 248664 ave 248664 max 248664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248664 Ave neighs/atom = 144.404 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 14 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.715 | 5.715 | 5.715 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5498.8873 0 -5498.8873 -1561.6071 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10943 ave 10943 max 10943 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: 269444 ave 269444 max 269444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269444 Ave neighs/atom = 156.472 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) = 5.715 | 5.715 | 5.715 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 -5498.8873 -5498.8873 56.972767 114.26789 3.8549277 -1561.6071 -1561.6071 0.0022114754 -4685.2449 0.42146773 2.4707245 916.72002 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10943 ave 10943 max 10943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134722 ave 134722 max 134722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269444 ave 269444 max 269444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269444 Ave neighs/atom = 156.472 Neighbor list builds = 0 Dangerous builds = 0 1722 -5498.88725490066 eV 2.47072447414848 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15