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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -46.5675 0) to (32.9256 46.5675 5.17376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09734 6.32349 5.17376 Created 650 atoms create_atoms CPU = 0.000529051 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09734 6.32349 5.17376 Created 650 atoms create_atoms CPU = 0.000430107 secs 650 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 8 22 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1292 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.5 | 5.5 | 5.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4980.1174 0 -4980.1174 7946.3688 478 0 -5061.7795 0 -5061.7795 -66476.914 Loop time of 5.80409 on 1 procs for 478 steps with 1292 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4980.11736075 -5061.7748459 -5061.77945101 Force two-norm initial, final = 49.4702 0.222399 Force max component initial, final = 15.4268 0.0290121 Final line search alpha, max atom move = 1 0.0290121 Iterations, force evaluations = 478 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6693 | 5.6693 | 5.6693 | 0.0 | 97.68 Neigh | 0.054787 | 0.054787 | 0.054787 | 0.0 | 0.94 Comm | 0.051288 | 0.051288 | 0.051288 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02869 | | | 0.49 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9090 ave 9090 max 9090 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: 266112 ave 266112 max 266112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266112 Ave neighs/atom = 205.969 Neighbor list builds = 8 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 : 478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.501 | 5.501 | 5.501 Mbytes Step Temp E_pair E_mol TotEng Press Volume 478 0 -5061.7795 0 -5061.7795 -66476.914 15865.501 568 0 -5097.5066 0 -5097.5066 -26729.812 15636.173 Loop time of 0.659046 on 1 procs for 90 steps with 1292 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5061.77945101 -5097.50184112 -5097.50657477 Force two-norm initial, final = 1146.89 4.10269 Force max component initial, final = 1146.18 1.59079 Final line search alpha, max atom move = 0.000161296 0.000256588 Iterations, force evaluations = 90 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6245 | 0.6245 | 0.6245 | 0.0 | 94.76 Neigh | 0.012793 | 0.012793 | 0.012793 | 0.0 | 1.94 Comm | 0.0049951 | 0.0049951 | 0.0049951 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01676 | | | 2.54 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8114 ave 8114 max 8114 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: 269688 ave 269688 max 269688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269688 Ave neighs/atom = 208.737 Neighbor list builds = 2 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.63 | 5.63 | 5.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5097.5066 0 -5097.5066 -26729.812 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1292 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 | | 1.907e-06 | | |100.00 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8114 ave 8114 max 8114 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: 269860 ave 269860 max 269860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269860 Ave neighs/atom = 208.87 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) = 5.63 | 5.63 | 5.63 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 -5097.5066 -5097.5066 30.901546 93.135054 5.4329672 -26729.812 -26729.812 -106.83321 -80253.772 171.16861 2.2847028 2413.8138 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8114 ave 8114 max 8114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134930 ave 134930 max 134930 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269860 ave 269860 max 269860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269860 Ave neighs/atom = 208.87 Neighbor list builds = 0 Dangerous builds = 0 1292 -5097.50657476955 eV 2.2847027659265 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06