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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -38.3722 0) to (46.9917 38.3722 8.96096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98076 5.58088 5.97397 Created 1323 atoms create_atoms CPU = 0.000443935 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98076 5.58088 5.97397 Created 1323 atoms create_atoms CPU = 0.000307083 secs 1323 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 = 12 20 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 45 atoms, new total = 2601 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 = 12 20 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) = 6.486 | 6.486 | 6.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10293.96 0 -10293.96 12837.01 553 0 -10539.971 0 -10539.971 -96198.052 Loop time of 10.137 on 1 procs for 553 steps with 2601 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 = -10293.9595636 -10539.9614626 -10539.9711678 Force two-norm initial, final = 168.74 0.287718 Force max component initial, final = 26.9767 0.0313597 Final line search alpha, max atom move = 0.897126 0.0281336 Iterations, force evaluations = 553 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8131 | 9.8131 | 9.8131 | 0.0 | 96.80 Neigh | 0.20533 | 0.20533 | 0.20533 | 0.0 | 2.03 Comm | 0.060034 | 0.060034 | 0.060034 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05857 | | | 0.58 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9199 ave 9199 max 9199 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: 440422 ave 440422 max 440422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440422 Ave neighs/atom = 169.328 Neighbor list builds = 16 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 : 553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.488 | 6.488 | 6.488 Mbytes Step Temp E_pair E_mol TotEng Press Volume 553 0 -10539.971 0 -10539.971 -96198.052 32316.327 619 0 -10624.878 0 -10624.878 -35747.719 31148.672 Loop time of 0.670494 on 1 procs for 66 steps with 2601 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 = -10539.9711678 -10624.8761709 -10624.8775376 Force two-norm initial, final = 2877.75 4.25479 Force max component initial, final = 2869.78 1.51238 Final line search alpha, max atom move = 0.000195426 0.000295559 Iterations, force evaluations = 66 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62304 | 0.62304 | 0.62304 | 0.0 | 92.92 Neigh | 0.026188 | 0.026188 | 0.026188 | 0.0 | 3.91 Comm | 0.0040698 | 0.0040698 | 0.0040698 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0172 | | | 2.57 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9225 ave 9225 max 9225 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: 443286 ave 443286 max 443286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443286 Ave neighs/atom = 170.429 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 ghost atom cutoff = 8 binsize = 4, bins = 12 20 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) = 6.625 | 6.625 | 6.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10624.878 0 -10624.878 -35747.719 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2601 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: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9110 ave 9110 max 9110 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: 443134 ave 443134 max 443134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443134 Ave neighs/atom = 170.371 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) = 6.625 | 6.625 | 6.625 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 -10624.878 -10624.878 44.170194 76.744388 9.1889016 -35747.719 -35747.719 -67.926111 -107255 79.770413 2.2956572 1827.7218 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2601 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: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9110 ave 9110 max 9110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 221567 ave 221567 max 221567 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443134 ave 443134 max 443134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443134 Ave neighs/atom = 170.371 Neighbor list builds = 0 Dangerous builds = 0 2601 -10624.8775376357 eV 2.29565722728554 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10