LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -47.1759 0) to (22.2372 47.1759 5.10157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68152 5.79308 5.10157 Created 464 atoms create_atoms CPU = 0.00100899 secs 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68152 5.79308 5.10157 Created 464 atoms create_atoms CPU = 0.000870943 secs 464 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 16 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 904 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 6.699 | 6.699 | 6.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3145.7607 0 -3145.7607 5447.7667 80 0 -3174.248 0 -3174.248 -5956.7704 Loop time of 3.21267 on 1 procs for 80 steps with 904 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3145.7607258 -3174.24599762 -3174.24803333 Force two-norm initial, final = 40.319 0.16635 Force max component initial, final = 8.18806 0.0142289 Final line search alpha, max atom move = 1 0.0142289 Iterations, force evaluations = 80 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1905 | 3.1905 | 3.1905 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016594 | 0.016594 | 0.016594 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005562 | | | 0.17 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12766 ave 12766 max 12766 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: 562448 ave 562448 max 562448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562448 Ave neighs/atom = 622.177 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.699 | 6.699 | 6.699 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -3174.248 0 -3174.248 -5956.7704 10703.699 87 0 -3174.4353 0 -3174.4353 -1109.3307 10665.386 Loop time of 0.159012 on 1 procs for 7 steps with 904 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3174.24803333 -3174.43457672 -3174.43526104 Force two-norm initial, final = 58.3262 0.421706 Force max component initial, final = 58.3085 0.218954 Final line search alpha, max atom move = 0.000392839 8.60135e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15603 | 0.15603 | 0.15603 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002146 | | | 1.35 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12750 ave 12750 max 12750 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: 564864 ave 564864 max 564864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564864 Ave neighs/atom = 624.85 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 6.837 | 6.837 | 6.837 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3174.4353 0 -3174.4353 -1109.3307 Loop time of 1.90735e-06 on 1 procs for 0 steps with 904 atoms 157.3% 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12829 ave 12829 max 12829 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: 565504 ave 565504 max 565504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565504 Ave neighs/atom = 625.558 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) = 6.837 | 6.837 | 6.837 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 -3174.4353 -3174.4353 22.095625 94.35173 5.1158807 -1109.3307 -1109.3307 28.302063 -3389.2781 32.983982 2.2950683 524.23589 Loop time of 2.14577e-06 on 1 procs for 0 steps with 904 atoms 139.8% 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12829 ave 12829 max 12829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282752 ave 282752 max 282752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565504 ave 565504 max 565504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565504 Ave neighs/atom = 625.558 Neighbor list builds = 0 Dangerous builds = 0 904 -3174.43526103563 eV 2.29506832325421 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03