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 -69.1626 0) to (39.929 69.1626 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89116 5.29085 6.26136 Created 1466 atoms create_atoms CPU = 0.000818968 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89116 5.29085 6.26136 Created 1466 atoms create_atoms CPU = 0.000722885 secs 1466 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 = 13 44 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 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2906 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 = 13 44 2 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) = 5.793 | 5.793 | 5.793 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10160.828 0 -10160.828 -174.40462 84 0 -10192.201 0 -10192.201 -1373.8167 Loop time of 0.622591 on 1 procs for 84 steps with 2906 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10160.8275127 -10192.1917701 -10192.2013104 Force two-norm initial, final = 16.5675 0.246746 Force max component initial, final = 3.20906 0.025001 Final line search alpha, max atom move = 1 0.025001 Iterations, force evaluations = 84 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58377 | 0.58377 | 0.58377 | 0.0 | 93.76 Neigh | 0.02198 | 0.02198 | 0.02198 | 0.0 | 3.53 Comm | 0.0080748 | 0.0080748 | 0.0080748 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008767 | | | 1.41 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9671 ave 9671 max 9671 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: 249624 ave 249624 max 249624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249624 Ave neighs/atom = 85.8995 Neighbor list builds = 3 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.794 | 5.794 | 5.794 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -10192.201 0 -10192.201 -1373.8167 34582.694 85 0 -10192.21 0 -10192.21 -2281.2046 34605.01 Loop time of 0.0104389 on 1 procs for 1 steps with 2906 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10192.2013104 -10192.2013104 -10192.209586 Force two-norm initial, final = 32.446 7.5086 Force max component initial, final = 30.8713 7.17282 Final line search alpha, max atom move = 3.23926e-05 0.000232346 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098171 | 0.0098171 | 0.0098171 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000488 | | | 4.68 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9654 ave 9654 max 9654 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: 249748 ave 249748 max 249748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249748 Ave neighs/atom = 85.9422 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 = 13 44 2 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) = 5.931 | 5.931 | 5.931 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10192.21 0 -10192.21 -2281.2046 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9654 ave 9654 max 9654 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: 249740 ave 249740 max 249740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249740 Ave neighs/atom = 85.9394 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) = 5.931 | 5.931 | 5.931 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 -10192.21 -10192.21 39.935279 138.32529 6.2644171 -2281.2046 -2281.2046 -332.14666 -6613.6558 102.18868 2.2631388 1280.8947 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9654 ave 9654 max 9654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124870 ave 124870 max 124870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249740 ave 249740 max 249740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249740 Ave neighs/atom = 85.9394 Neighbor list builds = 0 Dangerous builds = 0 2906 -10192.2095859855 eV 2.26313879629419 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00