LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -51.9802 0) to (36.753 51.9802 5.14644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.76517 4.58616 5.14644 Created 821 atoms create_atoms CPU = 0.000463963 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.76517 4.58616 5.14644 Created 821 atoms create_atoms CPU = 0.000346899 secs 821 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 22 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1616 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.751 | 6.751 | 6.751 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5262.2958 0 -5262.2958 -2023.1337 79 0 -5285.2913 0 -5285.2913 -8595.4209 Loop time of 1.76994 on 1 procs for 79 steps with 1616 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 = -5262.29580541 -5285.28648921 -5285.29134344 Force two-norm initial, final = 13.5375 0.186288 Force max component initial, final = 2.08313 0.0339921 Final line search alpha, max atom move = 1 0.0339921 Iterations, force evaluations = 79 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7283 | 1.7283 | 1.7283 | 0.0 | 97.65 Neigh | 0.02514 | 0.02514 | 0.02514 | 0.0 | 1.42 Comm | 0.010684 | 0.010684 | 0.010684 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005782 | | | 0.33 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11741 ave 11741 max 11741 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: 512228 ave 512228 max 512228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512228 Ave neighs/atom = 316.973 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.753 | 6.753 | 6.753 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -5285.2913 0 -5285.2913 -8595.4209 19663.789 83 0 -5285.5224 0 -5285.5224 -1466.1473 19568.404 Loop time of 0.0831821 on 1 procs for 4 steps with 1616 atoms 108.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5285.29134344 -5285.5222961 -5285.52235372 Force two-norm initial, final = 133.599 0.221303 Force max component initial, final = 99.8062 0.0340947 Final line search alpha, max atom move = 0.000878549 2.99538e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081373 | 0.081373 | 0.081373 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00137 | | | 1.65 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11718 ave 11718 max 11718 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: 512352 ave 512352 max 512352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512352 Ave neighs/atom = 317.05 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.9 | 6.9 | 6.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5285.5224 0 -5285.5224 -1466.1473 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1616 atoms 0.0% 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 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: 512582 ave 512582 max 512582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512582 Ave neighs/atom = 317.192 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) = 6.9 | 6.9 | 6.9 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 -5285.5224 -5285.5224 36.654865 103.96034 5.135185 -1466.1473 -1466.1473 0.96714352 -4396.8606 -2.5483318 2.3694973 706.6813 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1616 atoms 0.0% 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11820 ave 11820 max 11820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256291 ave 256291 max 256291 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512582 ave 512582 max 512582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512582 Ave neighs/atom = 317.192 Neighbor list builds = 0 Dangerous builds = 0 1616 -5285.52235372318 eV 2.36949725632333 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02