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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -70.2275 0) to (35.1117 70.2275 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69379 5.69379 4.08165 Created 594 atoms create_atoms CPU = 0.000313997 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69379 5.69379 4.08165 Created 594 atoms create_atoms CPU = 0.000169992 secs 594 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 = 6 24 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 12 atoms, new total = 1176 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 = 6 24 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) = 10.6 | 10.6 | 10.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4195.7657 0 -4195.7657 74.593758 23 0 -4204.0148 0 -4204.0148 -3035.3569 Loop time of 0.498402 on 1 procs for 23 steps with 1176 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4195.76566275 -4204.01116174 -4204.01484144 Force two-norm initial, final = 9.74479 0.122995 Force max component initial, final = 2.96672 0.0268788 Final line search alpha, max atom move = 1 0.0268788 Iterations, force evaluations = 23 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48222 | 0.48222 | 0.48222 | 0.0 | 96.75 Neigh | 0.011865 | 0.011865 | 0.011865 | 0.0 | 2.38 Comm | 0.0030868 | 0.0030868 | 0.0030868 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001233 | | | 0.25 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15162 ave 15162 max 15162 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: 501148 ave 501148 max 501148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501148 Ave neighs/atom = 426.146 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.6 | 10.6 | 10.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -4204.0148 0 -4204.0148 -3035.3569 20129.167 26 0 -4204.0684 0 -4204.0684 -362.44741 20072.087 Loop time of 0.0758209 on 1 procs for 3 steps with 1176 atoms 105.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4204.01484144 -4204.06780361 -4204.06838501 Force two-norm initial, final = 52.5424 0.133068 Force max component initial, final = 38.8377 0.0312523 Final line search alpha, max atom move = 0.000501651 1.56777e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074392 | 0.074392 | 0.074392 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000982 | | | 1.30 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15148 ave 15148 max 15148 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: 501364 ave 501364 max 501364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501364 Ave neighs/atom = 426.33 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 24 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) = 10.12 | 10.12 | 10.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4204.0684 0 -4204.0684 -362.44741 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15162 ave 15162 max 15162 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: 501488 ave 501488 max 501488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501488 Ave neighs/atom = 426.435 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) = 10.12 | 10.12 | 10.12 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 -4204.0684 -4204.0684 35.076988 140.45506 4.074111 -362.44741 -362.44741 -2.2520479 -1084.1652 -0.92494505 2.5674142 401.7697 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15162 ave 15162 max 15162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250744 ave 250744 max 250744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 501488 ave 501488 max 501488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501488 Ave neighs/atom = 426.435 Neighbor list builds = 0 Dangerous builds = 0 1176 -4204.06838500765 eV 2.56741416317319 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00