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 = 3.615 3.615 3.615 Created orthogonal box = (0 -43.6838 0) to (53.4971 43.6838 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12986 5.38523 5.90327 Created 1756 atoms create_atoms CPU = 0.000783205 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12986 5.38523 5.90327 Created 1756 atoms create_atoms CPU = 0.000629902 secs 1756 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 16 26 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 atoms, new total = 3456 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.528 | 6.528 | 6.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12138.112 0 -12138.112 -778.11495 61 0 -12194.913 0 -12194.913 -13282.482 Loop time of 0.938228 on 1 procs for 61 steps with 3456 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 = -12138.1123084 -12194.9020973 -12194.9127249 Force two-norm initial, final = 44.6509 0.321099 Force max component initial, final = 7.0507 0.0982314 Final line search alpha, max atom move = 1 0.0982314 Iterations, force evaluations = 61 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90897 | 0.90897 | 0.90897 | 0.0 | 96.88 Neigh | 0.014155 | 0.014155 | 0.014155 | 0.0 | 1.51 Comm | 0.0069244 | 0.0069244 | 0.0069244 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008178 | | | 0.87 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9539 ave 9539 max 9539 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: 452698 ave 452698 max 452698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 452698 Ave neighs/atom = 130.989 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.528 | 6.528 | 6.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -12194.913 0 -12194.913 -13282.482 41387.096 68 0 -12196.609 0 -12196.609 -949.56205 41008.565 Loop time of 0.0845308 on 1 procs for 7 steps with 3456 atoms 106.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12194.9127249 -12196.6033944 -12196.6089075 Force two-norm initial, final = 502.92 0.561319 Force max component initial, final = 393.753 0.14403 Final line search alpha, max atom move = 4.90383e-05 7.063e-06 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081287 | 0.081287 | 0.081287 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002673 | | | 3.16 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9548 ave 9548 max 9548 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: 453958 ave 453958 max 453958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453958 Ave neighs/atom = 131.354 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.666 | 6.666 | 6.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12196.609 0 -12196.609 -949.56205 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9558 ave 9558 max 9558 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: 454824 ave 454824 max 454824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454824 Ave neighs/atom = 131.604 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) = 6.666 | 6.666 | 6.666 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 -12196.609 -12196.609 53.167065 87.367653 8.828384 -949.56205 -949.56205 1.8955989 -2850.703 0.12127566 2.2910036 1708.891 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9558 ave 9558 max 9558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227412 ave 227412 max 227412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 454824 ave 454824 max 454824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454824 Ave neighs/atom = 131.604 Neighbor list builds = 0 Dangerous builds = 0 3456 -12196.6089074679 eV 2.291003617022 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01