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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -47.9096 0) to (29.3363 47.9096 8.84523) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33388 5.44386 5.89682 Created 1061 atoms create_atoms CPU = 0.000916958 secs 1061 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33388 5.44386 5.89682 Created 1061 atoms create_atoms CPU = 0.000761032 secs 1061 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 19 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 2064 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 7.722 | 7.722 | 7.722 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8418.7275 0 -8418.7275 -2362.9908 61 0 -8554.7094 0 -8554.7094 -35028.66 Loop time of 2.80528 on 1 procs for 61 steps with 2064 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 = -8418.72748167 -8554.70212833 -8554.70942383 Force two-norm initial, final = 24.1341 0.354013 Force max component initial, final = 2.91015 0.0163172 Final line search alpha, max atom move = 1 0.0163172 Iterations, force evaluations = 61 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7535 | 2.7535 | 2.7535 | 0.0 | 98.16 Neigh | 0.030217 | 0.030217 | 0.030217 | 0.0 | 1.08 Comm | 0.01344 | 0.01344 | 0.01344 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008086 | | | 0.29 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12010 ave 12010 max 12010 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: 771916 ave 771916 max 771916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771916 Ave neighs/atom = 373.99 Neighbor list builds = 1 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.725 | 7.725 | 7.725 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -8554.7094 0 -8554.7094 -35028.66 24863.799 72 0 -8558.4591 0 -8558.4591 -10380.703 24488.64 Loop time of 0.272304 on 1 procs for 11 steps with 2064 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 = -8554.70942383 -8558.45443244 -8558.45909677 Force two-norm initial, final = 655.696 3.10707 Force max component initial, final = 551.549 2.64485 Final line search alpha, max atom move = 5.95886e-05 0.000157603 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26696 | 0.26696 | 0.26696 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004089 | | | 1.50 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12096 ave 12096 max 12096 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: 773856 ave 773856 max 773856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773856 Ave neighs/atom = 374.93 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 7.863 | 7.863 | 7.863 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8558.4591 0 -8558.4591 -10380.703 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12216 ave 12216 max 12216 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: 778162 ave 778162 max 778162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778162 Ave neighs/atom = 377.016 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) = 7.863 | 7.863 | 7.863 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 -8558.4591 -8558.4591 29.030466 95.81923 8.8035531 -10380.703 -10380.703 99.042271 -31413.376 172.22501 2.473377 423.78194 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12216 ave 12216 max 12216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 389081 ave 389081 max 389081 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 778162 ave 778162 max 778162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778162 Ave neighs/atom = 377.016 Neighbor list builds = 0 Dangerous builds = 0 2064 -8558.45909677466 eV 2.4733770170829 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03