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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -48.9014 0) to (39.9245 48.9014 9.87876) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70351 5.6548 6.58584 Created 1184 atoms create_atoms CPU = 0.000847101 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70351 5.6548 6.58584 Created 1184 atoms create_atoms CPU = 0.000665188 secs 1184 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 15 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 14.79 | 14.79 | 14.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6662.4895 0 -6662.4895 755.44889 56 0 -6730.0191 0 -6730.0191 -6343.7834 Loop time of 5.22397 on 1 procs for 56 steps with 2320 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 = -6662.48947457 -6730.01298072 -6730.01911313 Force two-norm initial, final = 39.643 0.23972 Force max component initial, final = 5.95771 0.0141379 Final line search alpha, max atom move = 1 0.0141379 Iterations, force evaluations = 56 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1513 | 5.1513 | 5.1513 | 0.0 | 98.61 Neigh | 0.049815 | 0.049815 | 0.049815 | 0.0 | 0.95 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007851 | | | 0.15 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16491 ave 16491 max 16491 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: 1.53323e+06 ave 1.53323e+06 max 1.53323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1533232 Ave neighs/atom = 660.876 Neighbor list builds = 1 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.79 | 14.79 | 14.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -6730.0191 0 -6730.0191 -6343.7834 38573.949 61 0 -6730.4839 0 -6730.4839 -1515.8908 38318.089 Loop time of 0.419648 on 1 procs for 5 steps with 2320 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 = -6730.01911313 -6730.48389144 -6730.48390208 Force two-norm initial, final = 194.947 0.434291 Force max component initial, final = 152.692 0.253432 Final line search alpha, max atom move = 0.00277874 0.000704221 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41546 | 0.41546 | 0.41546 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003126 | | | 0.75 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16577 ave 16577 max 16577 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: 1.53106e+06 ave 1.53106e+06 max 1.53106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1531056 Ave neighs/atom = 659.938 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 14.31 | 14.31 | 14.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6730.4839 0 -6730.4839 -1515.8908 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16707 ave 16707 max 16707 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: 1.53893e+06 ave 1.53893e+06 max 1.53893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1538928 Ave neighs/atom = 663.331 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) = 14.31 | 14.31 | 14.31 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 -6730.4839 -6730.4839 39.805862 97.80284 9.8424984 -1515.8908 -1515.8908 10.565123 -4553.967 -4.2703878 2.5428606 1697.4038 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16707 ave 16707 max 16707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769464 ave 769464 max 769464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53893e+06 ave 1.53893e+06 max 1.53893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1538928 Ave neighs/atom = 663.331 Neighbor list builds = 0 Dangerous builds = 0 2320 -6730.48390208291 eV 2.54286059421157 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06