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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -37.2606 0) to (32.2655 37.2606 6.32778) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79124 5.73184 6.32778 Created 626 atoms create_atoms CPU = 0.00127482 secs 626 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79124 5.73184 6.32778 Created 626 atoms create_atoms CPU = 0.000994921 secs 626 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 18 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1232 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.492 | 5.492 | 5.492 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3935.0311 0 -3935.0311 5982.0873 113 0 -3999.0474 0 -3999.0474 -12974.487 Loop time of 1.8422 on 1 procs for 113 steps with 1232 atoms 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3935.03110994 -3999.04358795 -3999.04742821 Force two-norm initial, final = 54.8517 0.225096 Force max component initial, final = 9.3295 0.0272844 Final line search alpha, max atom move = 1 0.0272844 Iterations, force evaluations = 113 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7654 | 1.7654 | 1.7654 | 0.0 | 95.83 Neigh | 0.053805 | 0.053805 | 0.053805 | 0.0 | 2.92 Comm | 0.014481 | 0.014481 | 0.014481 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0085 | | | 0.46 Nlocal: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8059 ave 8059 max 8059 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: 275366 ave 275366 max 275366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275366 Ave neighs/atom = 223.511 Neighbor list builds = 4 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 : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.492 | 5.492 | 5.492 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -3999.0474 0 -3999.0474 -12974.487 15214.893 117 0 -3999.2245 0 -3999.2245 -6824.3647 15140.202 Loop time of 0.0464051 on 1 procs for 4 steps with 1232 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3999.04742821 -3999.22450836 -3999.22453332 Force two-norm initial, final = 102.158 0.313074 Force max component initial, final = 74.6615 0.0814233 Final line search alpha, max atom move = 0.00145391 0.000118383 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04476 | 0.04476 | 0.04476 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001217 | | | 2.62 Nlocal: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8015 ave 8015 max 8015 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: 275406 ave 275406 max 275406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275406 Ave neighs/atom = 223.544 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.629 | 5.629 | 5.629 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3999.2245 0 -3999.2245 -6824.3647 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1232 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: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8050 ave 8050 max 8050 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: 275702 ave 275702 max 275702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275702 Ave neighs/atom = 223.784 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) = 5.629 | 5.629 | 5.629 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 -3999.2245 -3999.2245 32.186343 74.521197 6.3121922 -6824.3647 -6824.3647 8.5953038 -20473.865 -7.8241554 2.3347494 966.2315 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1232 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: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8050 ave 8050 max 8050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137851 ave 137851 max 137851 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275702 ave 275702 max 275702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275702 Ave neighs/atom = 223.784 Neighbor list builds = 0 Dangerous builds = 0 1232 -3999.22453331636 eV 2.3347494124965 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02