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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -40.2271 0) to (20.112 40.2271 3.14096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.41482 4.41482 3.14096 Created 165 atoms create_atoms CPU = 0.000293016 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.41482 4.41482 3.14096 Created 165 atoms create_atoms CPU = 0.000128031 secs 165 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 14 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 322 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 4.889 | 4.889 | 4.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2119.2437 0 -2119.2437 8754.9299 92 0 -2163.5066 0 -2163.5066 -38782.798 Loop time of 0.942242 on 1 procs for 92 steps with 322 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2119.24373587 -2163.50456437 -2163.50656755 Force two-norm initial, final = 74.5297 0.242743 Force max component initial, final = 37.2179 0.0593576 Final line search alpha, max atom move = 1 0.0593576 Iterations, force evaluations = 92 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92105 | 0.92105 | 0.92105 | 0.0 | 97.75 Neigh | 0.0079529 | 0.0079529 | 0.0079529 | 0.0 | 0.84 Comm | 0.010382 | 0.010382 | 0.010382 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002857 | | | 0.30 Nlocal: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 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: 129162 ave 129162 max 129162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129162 Ave neighs/atom = 401.124 Neighbor list builds = 2 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.889 | 4.889 | 4.889 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -2163.5066 0 -2163.5066 -38782.798 5082.3684 142 0 -2169.9845 0 -2169.9845 26237.713 4959.2726 Loop time of 0.309171 on 1 procs for 50 steps with 322 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 = -2163.50656755 -2169.98268325 -2169.98446854 Force two-norm initial, final = 264.627 3.00192 Force max component initial, final = 264.627 1.50587 Final line search alpha, max atom move = 0.000149251 0.000224753 Iterations, force evaluations = 50 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29666 | 0.29666 | 0.29666 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036483 | 0.0036483 | 0.0036483 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008864 | | | 2.87 Nlocal: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7231 ave 7231 max 7231 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: 128980 ave 128980 max 128980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128980 Ave neighs/atom = 400.559 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.026 | 5.026 | 5.026 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2169.9845 0 -2169.9845 26237.713 Loop time of 1.19209e-06 on 1 procs for 0 steps with 322 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 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: 132696 ave 132696 max 132696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132696 Ave neighs/atom = 412.099 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) = 5.026 | 5.026 | 5.026 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 -2169.9845 -2169.9845 20.512859 80.454182 3.0049909 26237.713 26237.713 -496.19409 79255.061 -45.728698 2.5787031 271.04211 Loop time of 1.90735e-06 on 1 procs for 0 steps with 322 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 | | 1.907e-06 | | |100.00 Nlocal: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66348 ave 66348 max 66348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132696 ave 132696 max 132696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132696 Ave neighs/atom = 412.099 Neighbor list builds = 0 Dangerous builds = 0 322 -2169.98446854057 eV 2.57870311820537 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01