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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -64.9171 0) to (45.9007 64.9171 5.10008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23343 6.0105 5.10008 Created 1300 atoms create_atoms CPU = 0.00327587 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23343 6.0105 5.10008 Created 1300 atoms create_atoms CPU = 0.00305796 secs 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 8 22 1 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2584 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 8 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 15.22 | 15.22 | 15.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10725.984 0 -10725.984 9747.6496 127 0 -10827.825 0 -10827.825 -1638.1583 Loop time of 13.801 on 1 procs for 127 steps with 2584 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 = -10725.9840436 -10827.814164 -10827.8246998 Force two-norm initial, final = 89.9279 0.440925 Force max component initial, final = 17.6668 0.0296215 Final line search alpha, max atom move = 0.493587 0.0146208 Iterations, force evaluations = 127 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.623 | 13.623 | 13.623 | 0.0 | 98.71 Neigh | 0.10657 | 0.10657 | 0.10657 | 0.0 | 0.77 Comm | 0.050079 | 0.050079 | 0.050079 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02146 | | | 0.16 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24167 ave 24167 max 24167 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: 1.59174e+06 ave 1.59174e+06 max 1.59174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591740 Ave neighs/atom = 615.998 Neighbor list builds = 2 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 : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.22 | 15.22 | 15.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127 0 -10827.825 0 -10827.825 -1638.1583 30393.844 131 0 -10828.104 0 -10828.104 -3878.9722 30433.267 Loop time of 0.423164 on 1 procs for 4 steps with 2584 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 = -10827.8246998 -10828.1041654 -10828.104446 Force two-norm initial, final = 181.111 0.477767 Force max component initial, final = 173.261 0.0320865 Final line search alpha, max atom move = 0.000174897 5.61183e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41767 | 0.41767 | 0.41767 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004051 | | | 0.96 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24164 ave 24164 max 24164 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: 1.59036e+06 ave 1.59036e+06 max 1.59036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590364 Ave neighs/atom = 615.466 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 8 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 14.73 | 14.73 | 14.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10828.104 0 -10828.104 -3878.9722 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2584 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24118 ave 24118 max 24118 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: 1.58617e+06 ave 1.58617e+06 max 1.58617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586168 Ave neighs/atom = 613.842 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) = 14.73 | 14.73 | 14.73 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 -10828.104 -10828.104 46.028347 129.83411 5.0925395 -3878.9722 -3878.9722 0.1944711 -11637.653 0.54203574 2.3590226 1898.0829 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2584 atoms 314.6% 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24118 ave 24118 max 24118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793084 ave 793084 max 793084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58617e+06 ave 1.58617e+06 max 1.58617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586168 Ave neighs/atom = 613.842 Neighbor list builds = 0 Dangerous builds = 0 2584 -10828.1044460224 eV 2.35902260428232 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14