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 = 3.52 3.52 3.52 Created orthogonal box = (0 -53.1544 0) to (37.5833 53.1544 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93421 6.06106 4.97803 Created 916 atoms create_atoms CPU = 0.000725985 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93421 6.06106 4.97803 Created 916 atoms create_atoms CPU = 0.000591993 secs 916 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 25 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.408 | 6.408 | 6.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8026.7709 0 -8026.7709 4002.2307 43 0 -8061.5143 0 -8061.5143 -2599.3191 Loop time of 0.79874 on 1 procs for 43 steps with 1816 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8026.77088002 -8061.50628898 -8061.51428057 Force two-norm initial, final = 27.2524 0.3078 Force max component initial, final = 4.98832 0.0216808 Final line search alpha, max atom move = 1 0.0216808 Iterations, force evaluations = 43 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78134 | 0.78134 | 0.78134 | 0.0 | 97.82 Neigh | 0.0084169 | 0.0084169 | 0.0084169 | 0.0 | 1.05 Comm | 0.0055947 | 0.0055947 | 0.0055947 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003387 | | | 0.42 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12107 ave 12107 max 12107 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: 449544 ave 449544 max 449544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449544 Ave neighs/atom = 247.546 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.408 | 6.408 | 6.408 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -8061.5143 0 -8061.5143 -2599.3191 19889.396 45 0 -8061.5358 0 -8061.5358 -842.83149 19869.82 Loop time of 0.0536559 on 1 procs for 2 steps with 1816 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8061.51428057 -8061.53400416 -8061.53578182 Force two-norm initial, final = 43.9608 0.31102 Force max component initial, final = 42.0942 0.0390435 Final line search alpha, max atom move = 0.000109656 4.28134e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052342 | 0.052342 | 0.052342 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009887 | | | 1.84 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12116 ave 12116 max 12116 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: 449440 ave 449440 max 449440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449440 Ave neighs/atom = 247.489 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.546 | 6.546 | 6.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8061.5358 0 -8061.5358 -842.83149 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12116 ave 12116 max 12116 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: 449472 ave 449472 max 449472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449472 Ave neighs/atom = 247.507 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) = 6.546 | 6.546 | 6.546 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 -8061.5358 -8061.5358 37.544396 106.30871 4.9782874 -842.83149 -842.83149 0.11038022 -2525.4565 -3.1483856 2.301182 603.94825 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12116 ave 12116 max 12116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224736 ave 224736 max 224736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449472 ave 449472 max 449472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449472 Ave neighs/atom = 247.507 Neighbor list builds = 0 Dangerous builds = 0 1816 -8020.58561713766 eV 2.30118202423786 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01