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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -37.8221 0) to (26.7417 37.8221 5.14644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 4.9024 5.14644 Created 438 atoms create_atoms CPU = 0.000346899 secs 438 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9426 4.9024 5.14644 Created 438 atoms create_atoms CPU = 0.000201941 secs 438 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 16 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 856 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.409 | 5.409 | 5.409 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2777.1434 0 -2777.1434 2432.2302 44 0 -2796.6046 0 -2796.6046 -5873.2255 Loop time of 0.52805 on 1 procs for 44 steps with 856 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2777.14339188 -2796.60209756 -2796.60459934 Force two-norm initial, final = 13.8495 0.128398 Force max component initial, final = 2.24333 0.0129388 Final line search alpha, max atom move = 1 0.0129388 Iterations, force evaluations = 44 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51515 | 0.51515 | 0.51515 | 0.0 | 97.56 Neigh | 0.006964 | 0.006964 | 0.006964 | 0.0 | 1.32 Comm | 0.0040028 | 0.0040028 | 0.0040028 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001931 | | | 0.37 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 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: 270474 ave 270474 max 270474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270474 Ave neighs/atom = 315.974 Neighbor list builds = 1 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.412 | 5.412 | 5.412 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -2796.6046 0 -2796.6046 -5873.2255 10410.514 47 0 -2796.6598 0 -2796.6598 -1164.9981 10377.08 Loop time of 0.044271 on 1 procs for 3 steps with 856 atoms 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2796.60459934 -2796.65954759 -2796.65982731 Force two-norm initial, final = 47.2516 0.148762 Force max component initial, final = 37.3862 0.0210412 Final line search alpha, max atom move = 0.000515888 1.08549e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043123 | 0.043123 | 0.043123 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008497 | | | 1.92 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7875 ave 7875 max 7875 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: 270692 ave 270692 max 270692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270692 Ave neighs/atom = 316.229 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.55 | 5.55 | 5.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2796.6598 0 -2796.6598 -1164.9981 Loop time of 1.19209e-06 on 1 procs for 0 steps with 856 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 | | 1.192e-06 | | |100.00 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7885 ave 7885 max 7885 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: 270862 ave 270862 max 270862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270862 Ave neighs/atom = 316.428 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) = 5.55 | 5.55 | 5.55 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 -2796.6598 -2796.6598 26.710375 75.644242 5.1359327 -1164.9981 -1164.9981 -1.4477919 -3495.1726 1.6262163 2.3941857 431.67427 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7885 ave 7885 max 7885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135431 ave 135431 max 135431 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270862 ave 270862 max 270862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270862 Ave neighs/atom = 316.428 Neighbor list builds = 0 Dangerous builds = 0 856 -2796.6598273054 eV 2.39418571990488 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00