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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -46.1303 0) to (9.41545 46.1303 10.3141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64927 6.15015 6.87607 Created 242 atoms create_atoms CPU = 0.000187159 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64927 6.15015 6.87607 Created 242 atoms create_atoms CPU = 8.79765e-05 secs 242 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 3 21 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 477 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 3 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.546 | 4.546 | 4.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1762.737 0 -1762.737 7158.6834 45 0 -1775.2393 0 -1775.2393 -262.12809 Loop time of 0.124804 on 1 procs for 45 steps with 477 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1762.73698128 -1775.23771675 -1775.23928151 Force two-norm initial, final = 25.3832 0.0821273 Force max component initial, final = 9.38697 0.0218425 Final line search alpha, max atom move = 1 0.0218425 Iterations, force evaluations = 45 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12026 | 0.12026 | 0.12026 | 0.0 | 96.36 Neigh | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 1.29 Comm | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001176 | | | 0.94 Nlocal: 477 ave 477 max 477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4175 ave 4175 max 4175 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: 81856 ave 81856 max 81856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81856 Ave neighs/atom = 171.606 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.546 | 4.546 | 4.546 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -1775.2393 0 -1775.2393 -262.12809 8959.6187 46 0 -1775.2408 0 -1775.2408 166.98326 8949.8035 Loop time of 0.00554109 on 1 procs for 1 steps with 477 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1775.23928151 -1775.23928151 -1775.24075924 Force two-norm initial, final = 3.6286 0.869296 Force max component initial, final = 3.2112 0.763245 Final line search alpha, max atom move = 0.00031141 0.000237682 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0052879 | 0.0052879 | 0.0052879 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001869 | | | 3.37 Nlocal: 477 ave 477 max 477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4174 ave 4174 max 4174 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: 81906 ave 81906 max 81906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81906 Ave neighs/atom = 171.711 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 3 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.683 | 4.683 | 4.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1775.2408 0 -1775.2408 166.98326 Loop time of 1.19209e-06 on 1 procs for 0 steps with 477 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: 477 ave 477 max 477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4176 ave 4176 max 4176 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: 81950 ave 81950 max 81950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81950 Ave neighs/atom = 171.803 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) = 4.683 | 4.683 | 4.683 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 -1775.2408 -1775.2408 9.4118986 92.260643 10.306704 166.98326 166.98326 136.5831 437.25085 -72.884153 2.6662386 449.95748 Loop time of 9.53674e-07 on 1 procs for 0 steps with 477 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: 477 ave 477 max 477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4176 ave 4176 max 4176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40975 ave 40975 max 40975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81950 ave 81950 max 81950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81950 Ave neighs/atom = 171.803 Neighbor list builds = 0 Dangerous builds = 0 477 -1729.42530037835 eV 2.66623861301227 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00