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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -57.6146 0) to (35.2793 57.6146 8.96096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69021 5.57525 5.97397 Created 1493 atoms create_atoms CPU = 0.000438929 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69021 5.57525 5.97397 Created 1493 atoms create_atoms CPU = 0.000344992 secs 1493 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 29 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 2941 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.966 | 6.966 | 6.966 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11656.324 0 -11656.324 12988.263 680 0 -11913.3 0 -11913.3 -85760.389 Loop time of 14.795 on 1 procs for 680 steps with 2941 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11656.3237526 -11913.2885244 -11913.299714 Force two-norm initial, final = 191.676 0.309735 Force max component initial, final = 45.004 0.0406882 Final line search alpha, max atom move = 0.93153 0.0379023 Iterations, force evaluations = 680 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.314 | 14.314 | 14.314 | 0.0 | 96.75 Neigh | 0.31017 | 0.31017 | 0.31017 | 0.0 | 2.10 Comm | 0.08846 | 0.08846 | 0.08846 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08267 | | | 0.56 Nlocal: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10620 ave 10620 max 10620 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: 494166 ave 494166 max 494166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494166 Ave neighs/atom = 168.027 Neighbor list builds = 22 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 : 680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.968 | 6.968 | 6.968 Mbytes Step Temp E_pair E_mol TotEng Press Volume 680 0 -11913.3 0 -11913.3 -85760.389 36428.154 736 0 -11988.831 0 -11988.831 -29594.788 35200.849 Loop time of 0.688803 on 1 procs for 56 steps with 2941 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11913.299714 -11988.8237995 -11988.8309565 Force two-norm initial, final = 2882.87 5.25259 Force max component initial, final = 2870.55 1.03172 Final line search alpha, max atom move = 6.41238e-05 6.61581e-05 Iterations, force evaluations = 56 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65229 | 0.65229 | 0.65229 | 0.0 | 94.70 Neigh | 0.015399 | 0.015399 | 0.015399 | 0.0 | 2.24 Comm | 0.0038369 | 0.0038369 | 0.0038369 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01727 | | | 2.51 Nlocal: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10713 ave 10713 max 10713 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: 500012 ave 500012 max 500012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500012 Ave neighs/atom = 170.014 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.106 | 7.106 | 7.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11988.831 0 -11988.831 -29594.788 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2941 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: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 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: 501898 ave 501898 max 501898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501898 Ave neighs/atom = 170.656 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) = 7.106 | 7.106 | 7.106 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 -11988.831 -11988.831 33.369485 115.22913 9.1546415 -29594.788 -29594.788 34.97616 -88771.365 -47.974183 2.2884185 3634.9963 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2941 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: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250949 ave 250949 max 250949 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 501898 ave 501898 max 501898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501898 Ave neighs/atom = 170.656 Neighbor list builds = 0 Dangerous builds = 0 2941 -11988.8309565205 eV 2.28841851847043 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15