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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -63.0344 0) to (25.7322 63.0344 8.9139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.17573 5.46267 5.9426 Created 1205 atoms create_atoms CPU = 0.000604868 secs 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.17573 5.46267 5.9426 Created 1205 atoms create_atoms CPU = 0.000440121 secs 1205 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 27 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2384 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.79 | 7.79 | 7.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7786.4654 0 -7786.4654 -1039.5661 22 0 -7806.5897 0 -7806.5897 -5490.0684 Loop time of 0.514424 on 1 procs for 22 steps with 2384 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7786.46535636 -7806.58233929 -7806.58972603 Force two-norm initial, final = 13.6978 0.21594 Force max component initial, final = 1.83158 0.0136782 Final line search alpha, max atom move = 1 0.0136782 Iterations, force evaluations = 22 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49604 | 0.49604 | 0.49604 | 0.0 | 96.43 Neigh | 0.013467 | 0.013467 | 0.013467 | 0.0 | 2.62 Comm | 0.0031004 | 0.0031004 | 0.0031004 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001821 | | | 0.35 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12371 ave 12371 max 12371 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: 757550 ave 757550 max 757550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757550 Ave neighs/atom = 317.764 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.79 | 7.79 | 7.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -7806.5897 0 -7806.5897 -5490.0684 28916.982 25 0 -7806.7044 0 -7806.7044 -1511.0546 28837.69 Loop time of 0.114431 on 1 procs for 3 steps with 2384 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7806.58972603 -7806.70442427 -7806.70444243 Force two-norm initial, final = 117.814 0.234905 Force max component initial, final = 87.8288 0.0521182 Final line search alpha, max atom move = 0.00140126 7.30313e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11233 | 0.11233 | 0.11233 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0016 | | | 1.40 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12371 ave 12371 max 12371 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: 757662 ave 757662 max 757662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757662 Ave neighs/atom = 317.811 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.928 | 7.928 | 7.928 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7806.7044 0 -7806.7044 -1511.0546 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12379 ave 12379 max 12379 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: 757902 ave 757902 max 757902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757902 Ave neighs/atom = 317.912 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) = 7.928 | 7.928 | 7.928 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 -7806.7044 -7806.7044 25.693997 126.06888 8.9026827 -1511.0546 -1511.0546 1.577889 -4531.8498 -2.8919582 2.3972036 813.44304 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12379 ave 12379 max 12379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 378951 ave 378951 max 378951 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757902 ave 757902 max 757902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757902 Ave neighs/atom = 317.912 Neighbor list builds = 0 Dangerous builds = 0 2384 -7806.70444243243 eV 2.39720359786948 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00