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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -40.0134 0) to (9.4305 40.0134 4.44558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.23917 4.44558 4.44558 Created 110 atoms create_atoms CPU = 0.000452995 secs 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.23917 4.44558 4.44558 Created 110 atoms create_atoms CPU = 0.000269175 secs 110 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 2 16 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 215 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 2 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.479 | 4.479 | 4.479 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1302.7906 0 -1302.7906 100888.78 131 0 -1430.3219 0 -1430.3219 -79.630896 Loop time of 0.794993 on 1 procs for 131 steps with 215 atoms 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1302.79057253 -1430.32062426 -1430.32192349 Force two-norm initial, final = 346.275 0.216539 Force max component initial, final = 139.146 0.0520355 Final line search alpha, max atom move = 0.563585 0.0293265 Iterations, force evaluations = 131 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76413 | 0.76413 | 0.76413 | 0.0 | 96.12 Neigh | 0.0072732 | 0.0072732 | 0.0072732 | 0.0 | 0.91 Comm | 0.020412 | 0.020412 | 0.020412 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003176 | | | 0.40 Nlocal: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4795 ave 4795 max 4795 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: 59140 ave 59140 max 59140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59140 Ave neighs/atom = 275.07 Neighbor list builds = 3 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 : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -1430.3219 0 -1430.3219 -79.630896 3355.0453 134 0 -1430.3344 0 -1430.3344 -1402.5985 3356.5653 Loop time of 0.0260379 on 1 procs for 3 steps with 215 atoms 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1430.32192349 -1430.33441942 -1430.33443029 Force two-norm initial, final = 14.756 0.439398 Force max component initial, final = 13.8749 0.289757 Final line search alpha, max atom move = 0.0054134 0.00156857 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025178 | 0.025178 | 0.025178 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006371 | | | 2.45 Nlocal: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 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: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 276.074 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 2 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.61 | 4.61 | 4.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1430.3344 0 -1430.3344 -1402.5985 Loop time of 9.53674e-07 on 1 procs for 0 steps with 215 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: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3920 ave 3920 max 3920 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: 59362 ave 59362 max 59362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59362 Ave neighs/atom = 276.102 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) = 4.61 | 4.61 | 4.61 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 -1430.3344 -1430.3344 9.4210787 80.02674 4.4520429 -1402.5985 -1402.5985 -91.476976 -3977.809 -138.50948 2.5456714 365.1934 Loop time of 1.19209e-06 on 1 procs for 0 steps with 215 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3920 ave 3920 max 3920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29681 ave 29681 max 29681 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59362 ave 59362 max 59362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59362 Ave neighs/atom = 276.102 Neighbor list builds = 0 Dangerous builds = 0 215 -1430.33443028878 eV 2.54567144735373 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00