LAMMPS (19 Mar 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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -49.7623 0) to (24.8794 49.7623 3.51847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9807 3.9807 3.51847 Created 401 atoms create_atoms CPU = 0.000365973 secs 401 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9807 3.9807 3.51847 Created 401 atoms create_atoms CPU = 0.000227213 secs 401 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 = 7 25 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 795 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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 = 7 25 1 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) = 4.996 | 4.996 | 4.996 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3418.2808 0 -3418.2808 10392.199 23 0 -3442.0292 0 -3442.0292 -6382.5374 Loop time of 0.160884 on 1 procs for 23 steps with 795 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 = -3418.28081238 -3442.02639365 -3442.02919358 Force two-norm initial, final = 42.2331 0.154153 Force max component initial, final = 13.5795 0.0325749 Final line search alpha, max atom move = 1 0.0325749 Iterations, force evaluations = 23 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15805 | 0.15805 | 0.15805 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018876 | 0.0018876 | 0.0018876 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009422 | | | 0.59 Nlocal: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7582 ave 7582 max 7582 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: 157972 ave 157972 max 157972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157972 Ave neighs/atom = 198.707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.996 | 4.996 | 4.996 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -3442.0292 0 -3442.0292 -6382.5374 8712.1227 25 0 -3442.0623 0 -3442.0623 -1705.6483 8691.0777 Loop time of 0.0177798 on 1 procs for 2 steps with 795 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 = -3442.02919358 -3442.06026946 -3442.062275 Force two-norm initial, final = 38.877 2.3291 Force max component initial, final = 29.8699 2.09051 Final line search alpha, max atom move = 0.000121026 0.000253006 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017097 | 0.017097 | 0.017097 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005021 | | | 2.82 Nlocal: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7582 ave 7582 max 7582 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: 157602 ave 157602 max 157602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157602 Ave neighs/atom = 198.242 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 25 1 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) = 5.134 | 5.134 | 5.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3442.0623 0 -3442.0623 -1705.6483 Loop time of 9.53674e-07 on 1 procs for 0 steps with 795 atoms 314.6% 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: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7582 ave 7582 max 7582 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: 157658 ave 157658 max 157658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157658 Ave neighs/atom = 198.312 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) = 5.134 | 5.134 | 5.134 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 -3442.0623 -3442.0623 24.853863 99.524528 3.513578 -1705.6483 -1705.6483 384.98399 -5316.216 -185.71285 2.1511151 207.39133 Loop time of 9.53674e-07 on 1 procs for 0 steps with 795 atoms 209.7% 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: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7582 ave 7582 max 7582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78829 ave 78829 max 78829 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157658 ave 157658 max 157658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157658 Ave neighs/atom = 198.312 Neighbor list builds = 0 Dangerous builds = 0 795 -3442.06227500051 eV 2.15111510525854 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00