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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -44.2078 0) to (54.1389 44.2078 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1914 5.44983 5.97408 Created 1755 atoms create_atoms CPU = 0.00068593 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1914 5.44983 5.97408 Created 1755 atoms create_atoms CPU = 0.000581026 secs 1755 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 53 atoms, new total = 3457 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.555 | 6.555 | 6.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13681.093 0 -13681.093 1501.0489 699 0 -13923.638 0 -13923.638 -57380.131 Loop time of 13.2798 on 1 procs for 699 steps with 3457 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 = -13681.0933647 -13923.6254489 -13923.6379374 Force two-norm initial, final = 58.8562 0.330966 Force max component initial, final = 9.38476 0.037648 Final line search alpha, max atom move = 0.905104 0.0340753 Iterations, force evaluations = 699 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.942 | 12.942 | 12.942 | 0.0 | 97.46 Neigh | 0.16505 | 0.16505 | 0.16505 | 0.0 | 1.24 Comm | 0.082204 | 0.082204 | 0.082204 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09009 | | | 0.68 Nlocal: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10024 ave 10024 max 10024 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: 470644 ave 470644 max 470644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470644 Ave neighs/atom = 136.142 Neighbor list builds = 12 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 : 699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.557 | 6.557 | 6.557 Mbytes Step Temp E_pair E_mol TotEng Press Volume 699 0 -13923.638 0 -13923.638 -57380.131 42894.448 724 0 -13948.004 0 -13948.004 -14786.299 41540.466 Loop time of 0.308949 on 1 procs for 25 steps with 3457 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13923.6379374 -13947.9978131 -13948.0041762 Force two-norm initial, final = 1952.92 12.0271 Force max component initial, final = 1688.19 10.3438 Final line search alpha, max atom move = 4.75977e-05 0.000492341 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28434 | 0.28434 | 0.28434 | 0.0 | 92.03 Neigh | 0.014464 | 0.014464 | 0.014464 | 0.0 | 4.68 Comm | 0.0018849 | 0.0018849 | 0.0018849 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008264 | | | 2.67 Nlocal: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10130 ave 10130 max 10130 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: 481912 ave 481912 max 481912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481912 Ave neighs/atom = 139.402 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.696 | 6.696 | 6.696 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13948.004 0 -13948.004 -14786.299 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3457 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: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10131 ave 10131 max 10131 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: 483668 ave 483668 max 483668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483668 Ave neighs/atom = 139.91 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) = 6.696 | 6.696 | 6.696 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 -13948.004 -13948.004 52.832493 88.415698 8.8928483 -14786.299 -14786.299 -389.32413 -43830.695 -138.87894 2.2906781 7368.4806 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3457 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: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10131 ave 10131 max 10131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241834 ave 241834 max 241834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483668 ave 483668 max 483668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483668 Ave neighs/atom = 139.91 Neighbor list builds = 0 Dangerous builds = 0 3457 -13948.0041761752 eV 2.29067807727204 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13