LAMMPS (24 Dec 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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -65.003385 0.0000000) to (45.961781 65.003385 5.1068646) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2417234 6.0184976 5.1068646 Created 1300 atoms create_atoms CPU = 0.001 seconds 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2417234 6.0184976 5.1068646 Created 1300 atoms create_atoms CPU = 0.001 seconds 1300 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 44 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2560 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.698 | 5.698 | 5.698 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10795.57 0 -10795.57 -4945.0634 941 0 -10919.852 0 -10919.852 -18567.833 Loop time of 51.617 on 1 procs for 941 steps with 2560 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 = -10795.5695667891 -10919.8413581511 -10919.8522163802 Force two-norm initial, final = 15.416346 0.36013861 Force max component initial, final = 3.5853316 0.087763584 Final line search alpha, max atom move = 0.53931606 0.047332311 Iterations, force evaluations = 941 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.273 | 51.273 | 51.273 | 0.0 | 99.33 Neigh | 0.16894 | 0.16894 | 0.16894 | 0.0 | 0.33 Comm | 0.093879 | 0.093879 | 0.093879 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08162 | | | 0.16 Nlocal: 2560.00 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9270.00 ave 9270 max 9270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166420.0 ave 166420 max 166420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166420 Ave neighs/atom = 65.007812 Neighbor list builds = 32 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.703 | 5.703 | 5.703 Mbytes Step Temp E_pair E_mol TotEng Press Volume 941 0 -10919.852 0 -10919.852 -18567.833 30515.266 967 0 -10935.988 0 -10935.988 7954.6913 30007.602 Loop time of 0.909376 on 1 procs for 26 steps with 2560 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 = -10919.8522163802 -10935.9882944571 -10935.9883322102 Force two-norm initial, final = 1257.9934 1.6153820 Force max component initial, final = 1257.5677 0.88664925 Final line search alpha, max atom move = 0.00089621305 0.00079462662 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90175 | 0.90175 | 0.90175 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014728 | 0.0014728 | 0.0014728 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006149 | | | 0.68 Nlocal: 2560.00 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265.00 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166362.0 ave 166362 max 166362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166362 Ave neighs/atom = 64.985156 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.460 | 5.460 | 5.460 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10935.988 0 -10935.988 7954.6913 Loop time of 2.10002e-06 on 1 procs for 0 steps with 2560 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 2560.00 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9517.00 ave 9517 max 9517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166910.0 ave 166910 max 166910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166910 Ave neighs/atom = 65.199219 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) = 5.460 | 5.460 | 5.460 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 -10935.988 -10935.988 46.331842 130.00677 4.9817939 7954.6913 7954.6913 32.34398 23785.549 46.180893 2.3169017 4148.0928 Loop time of 2.10002e-06 on 1 procs for 0 steps with 2560 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 2560.00 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9517.00 ave 9517 max 9517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83455.0 ave 83455 max 83455 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166910.0 ave 166910 max 166910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166910 Ave neighs/atom = 65.199219 Neighbor list builds = 0 Dangerous builds = 0 2560 -10935.9883322102 eV 2.31690174840611 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:52