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 = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0.0000000 -63.783496 0.0000000) to (39.056775 63.783496 9.9204307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2994798 6.1722045 6.6136205 Created 1494 atoms create_atoms CPU = 0.001 seconds 1494 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2994798 6.1722045 6.6136205 Created 1494 atoms create_atoms CPU = 0.001 seconds 1494 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 37 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2952 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.629 | 5.629 | 5.629 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9829.7966 0 -9829.7966 4514.9447 26 0 -9890.3857 0 -9890.3857 -2333.1274 Loop time of 1.48594 on 1 procs for 26 steps with 2952 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 = -9829.79658387586 -9890.37816725713 -9890.38573658133 Force two-norm initial, final = 69.194119 0.32228744 Force max component initial, final = 13.241229 0.015876859 Final line search alpha, max atom move = 1.0000000 0.015876859 Iterations, force evaluations = 26 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021457 | 0.0021457 | 0.0021457 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002673 | | | 0.18 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798.00 ave 7798 max 7798 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: 229608.0 ave 229608 max 229608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229608 Ave neighs/atom = 77.780488 Neighbor list builds = 0 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -9890.3857 0 -9890.3857 -2333.1274 49427.11 29 0 -9890.5094 0 -9890.5094 -24.381907 49278.161 Loop time of 0.221926 on 1 procs for 3 steps with 2952 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 = -9890.38573658133 -9890.5093899872 -9890.50939896296 Force two-norm initial, final = 116.15635 0.73701403 Force max component initial, final = 83.060163 0.62440583 Final line search alpha, max atom move = 0.0049444272 0.0030873292 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22043 | 0.22043 | 0.22043 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002756 | 0.0002756 | 0.0002756 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001225 | | | 0.55 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798.00 ave 7798 max 7798 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: 231792.0 ave 231792 max 231792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231792 Ave neighs/atom = 78.520325 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.767 | 5.767 | 5.767 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9890.5094 0 -9890.5094 -24.381907 Loop time of 2.1999e-06 on 1 procs for 0 steps with 2952 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798.00 ave 7798 max 7798 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: 232248.0 ave 232248 max 232248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232248 Ave neighs/atom = 78.674797 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) = 5.767 | 5.767 | 5.767 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 -9890.5094 -9890.5094 38.999151 127.56699 9.9051493 -24.381907 -24.381907 6.0353189 -99.451021 20.26998 2.5643208 1265.3233 Loop time of 2.60002e-06 on 1 procs for 0 steps with 2952 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798.00 ave 7798 max 7798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116124.0 ave 116124 max 116124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232248.0 ave 232248 max 232248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232248 Ave neighs/atom = 78.674797 Neighbor list builds = 0 Dangerous builds = 0 2952 -9890.50939896296 eV 2.56432083825509 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01