LAMMPS (19 Mar 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 = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -65.0481 0) to (45.9934 65.0481 5.11037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24601 6.02263 5.11037 Created 1300 atoms create_atoms CPU = 0.00199795 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24601 6.02263 5.11037 Created 1300 atoms create_atoms CPU = 0.0018239 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 13 35 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 7.50679 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:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.135 | 6.135 | 6.135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9051.4882 0 -9051.4882 11537.77 44 0 -9129.1733 0 -9129.1733 -1323.2094 Loop time of 0.614603 on 1 procs for 44 steps with 2584 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9051.48816932 -9129.16541454 -9129.17327097 Force two-norm initial, final = 84.2901 0.321164 Force max component initial, final = 16.8038 0.0387219 Final line search alpha, max atom move = 1 0.0387219 Iterations, force evaluations = 44 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59375 | 0.59375 | 0.59375 | 0.0 | 96.61 Neigh | 0.010716 | 0.010716 | 0.010716 | 0.0 | 1.74 Comm | 0.005842 | 0.005842 | 0.005842 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004299 | | | 0.70 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11712 ave 11712 max 11712 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: 362704 ave 362704 max 362704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362704 Ave neighs/atom = 140.365 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.135 | 6.135 | 6.135 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -9129.1733 0 -9129.1733 -1323.2094 30578.232 45 0 -9129.1796 0 -9129.1796 -603.51362 30562.352 Loop time of 0.025351 on 1 procs for 1 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 = -9129.17327097 -9129.17327097 -9129.1796164 Force two-norm initial, final = 22.5299 9.60511 Force max component initial, final = 22.4671 9.57608 Final line search alpha, max atom move = 4.45095e-05 0.000426226 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024477 | 0.024477 | 0.024477 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006473 | | | 2.55 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11735 ave 11735 max 11735 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: 363752 ave 363752 max 363752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363752 Ave neighs/atom = 140.771 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.273 | 6.273 | 6.273 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9129.1796 0 -9129.1796 -603.51362 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: 11735 ave 11735 max 11735 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: 363800 ave 363800 max 363800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363800 Ave neighs/atom = 140.789 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) = 6.273 | 6.273 | 6.273 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 -9129.1796 -9129.1796 45.995266 130.09613 5.1075104 -603.51362 -603.51362 502.02932 -2347.8555 35.285369 2.364063 1248.7643 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: 11735 ave 11735 max 11735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181900 ave 181900 max 181900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363800 ave 363800 max 363800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363800 Ave neighs/atom = 140.789 Neighbor list builds = 0 Dangerous builds = 0 2584 -9129.19253639966 eV 2.36406295066182 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00