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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -81.0226 0) to (81.0185 81.0226 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75766 5.75766 4.08165 Created 1577 atoms create_atoms CPU = 0.000555992 secs 1577 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75766 5.75766 4.08165 Created 1577 atoms create_atoms CPU = 0.000398159 secs 1577 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 14 27 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 35 atoms, new total = 3119 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 14 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 18.02 | 18.02 | 18.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11132.001 0 -11132.001 -2174.1722 302 0 -11154.701 0 -11154.701 -7757.2173 Loop time of 20.495 on 1 procs for 302 steps with 3119 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 = -11132.0009931 -11154.7005791 -11154.7005791 Force two-norm initial, final = 10.0753 3.11916e-06 Force max component initial, final = 2.34517 8.62928e-07 Final line search alpha, max atom move = 1 8.62928e-07 Iterations, force evaluations = 302 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.253 | 20.253 | 20.253 | 0.0 | 98.82 Neigh | 0.10097 | 0.10097 | 0.10097 | 0.0 | 0.49 Comm | 0.098741 | 0.098741 | 0.098741 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04217 | | | 0.21 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29459 ave 29459 max 29459 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: 1.32877e+06 ave 1.32877e+06 max 1.32877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328774 Ave neighs/atom = 426.026 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 : 302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 302 0 -11154.701 0 -11154.701 -7757.2173 53586.693 1302 0 -11155.403 0 -11155.403 -1915.7839 53251.602 Loop time of 74.3941 on 1 procs for 1000 steps with 3119 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 = -11154.7005791 -11155.4034881 -11155.4034881 Force two-norm initial, final = 306.887 0.031341 Force max component initial, final = 232.522 0.0303336 Final line search alpha, max atom move = 0.213131 0.00646505 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.118 | 73.118 | 73.118 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30404 | 0.30404 | 0.30404 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9724 | | | 1.31 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29494 ave 29494 max 29494 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: 1.32954e+06 ave 1.32954e+06 max 1.32954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329542 Ave neighs/atom = 426.272 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 16.91 | 16.91 | 16.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11155.403 0 -11155.403 -1915.7839 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29515 ave 29515 max 29515 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: 1.33062e+06 ave 1.33062e+06 max 1.33062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330618 Ave neighs/atom = 426.617 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) = 16.91 | 16.91 | 16.91 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 -11155.403 -11155.403 80.874179 162.04524 4.0633714 -1915.7839 -1915.7839 -0.029936566 -5746.4132 -0.90855679 2.5885829 364.88824 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29515 ave 29515 max 29515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665309 ave 665309 max 665309 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33062e+06 ave 1.33062e+06 max 1.33062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330618 Ave neighs/atom = 426.617 Neighbor list builds = 0 Dangerous builds = 0 3119 -11155.4034880944 eV 2.58858290912378 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:35