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 = 3.615 3.615 3.615 Created orthogonal box = (0 -71.577 0) to (43.8295 71.577 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06872 5.11238 5.90327 Created 2358 atoms create_atoms CPU = 0.000910044 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06872 5.11238 5.90327 Created 2358 atoms create_atoms CPU = 0.000761032 secs 2358 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 14 45 3 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 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 4680 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 14 45 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 6.67 | 6.67 | 6.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16375.917 0 -16375.917 1485.8797 15 0 -16417.661 0 -16417.661 314.58635 Loop time of 0.225069 on 1 procs for 15 steps with 4680 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16375.9170853 -16417.6449823 -16417.6605548 Force two-norm initial, final = 34.4569 0.390157 Force max component initial, final = 4.81257 0.0325757 Final line search alpha, max atom move = 0.698784 0.0227634 Iterations, force evaluations = 15 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2202 | 0.2202 | 0.2202 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002772 | | | 1.23 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11239 ave 11239 max 11239 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: 401640 ave 401640 max 401640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401640 Ave neighs/atom = 85.8205 Neighbor list builds = 0 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.67 | 6.67 | 6.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -16417.661 0 -16417.661 314.58635 55558.971 16 0 -16417.664 0 -16417.664 686.4957 55544.251 Loop time of 0.02809 on 1 procs for 1 steps with 4680 atoms 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16417.6605548 -16417.6605548 -16417.6643171 Force two-norm initial, final = 22.2145 10.8646 Force max component initial, final = 21.8209 10.7224 Final line search alpha, max atom move = 4.58277e-05 0.000491383 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027101 | 0.027101 | 0.027101 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007603 | | | 2.71 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11239 ave 11239 max 11239 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: 401268 ave 401268 max 401268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401268 Ave neighs/atom = 85.741 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 14 45 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 6.808 | 6.808 | 6.808 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16417.664 0 -16417.664 686.4957 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11239 ave 11239 max 11239 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: 401268 ave 401268 max 401268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401268 Ave neighs/atom = 85.741 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) = 6.808 | 6.808 | 6.808 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 -16417.664 -16417.664 43.83227 143.15393 8.8520096 686.4957 686.4957 309.30755 1700.9387 49.240796 2.2701766 1607.8124 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11239 ave 11239 max 11239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200634 ave 200634 max 200634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401268 ave 401268 max 401268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401268 Ave neighs/atom = 85.741 Neighbor list builds = 0 Dangerous builds = 0 4680 -16417.6643170505 eV 2.27017657720443 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00