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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -65.0703 0) to (46.0091 65.0703 5.11212) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24814 6.02469 5.11212 Created 1299 atoms create_atoms CPU = 0.000669956 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24814 6.02469 5.11212 Created 1299 atoms create_atoms CPU = 0.000553846 secs 1299 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 9 24 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2580 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 9 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 13.65 | 13.65 | 13.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9067.1977 0 -9067.1977 4431.6363 65 0 -9112.7863 0 -9112.7863 -4599.2144 Loop time of 3.63439 on 1 procs for 65 steps with 2580 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 = -9067.19767998 -9112.77727516 -9112.78631887 Force two-norm initial, final = 45.1218 0.273642 Force max component initial, final = 10.9321 0.0415131 Final line search alpha, max atom move = 1 0.0415131 Iterations, force evaluations = 65 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.582 | 3.582 | 3.582 | 0.0 | 98.56 Neigh | 0.027747 | 0.027747 | 0.027747 | 0.0 | 0.76 Comm | 0.017198 | 0.017198 | 0.017198 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007476 | | | 0.21 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21983 ave 21983 max 21983 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: 1.1845e+06 ave 1.1845e+06 max 1.1845e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1184502 Ave neighs/atom = 459.109 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.65 | 13.65 | 13.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -9112.7863 0 -9112.7863 -4599.2144 30609.534 67 0 -9112.8487 0 -9112.8487 -1812.4225 30546.443 Loop time of 0.1387 on 1 procs for 2 steps with 2580 atoms 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9112.78631887 -9112.84847692 -9112.84873089 Force two-norm initial, final = 86.246 1.75058 Force max component initial, final = 62.7589 1.70116 Final line search alpha, max atom move = 0.000206936 0.000352031 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13686 | 0.13686 | 0.13686 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001306 | | | 0.94 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21928 ave 21928 max 21928 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: 1.18595e+06 ave 1.18595e+06 max 1.18595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1185952 Ave neighs/atom = 459.671 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 9 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 13.16 | 13.16 | 13.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9112.8487 0 -9112.8487 -1812.4225 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2580 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 | | 1.907e-06 | | |100.00 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21950 ave 21950 max 21950 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: 1.18651e+06 ave 1.18651e+06 max 1.18651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1186512 Ave neighs/atom = 459.888 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) = 13.16 | 13.16 | 13.16 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 -9112.8487 -9112.8487 45.964844 130.14051 5.1064885 -1812.4225 -1812.4225 89.140883 -5510.4609 -15.94755 2.3426161 1162.1484 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2580 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: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21950 ave 21950 max 21950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 593256 ave 593256 max 593256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.18651e+06 ave 1.18651e+06 max 1.18651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1186512 Ave neighs/atom = 459.888 Neighbor list builds = 0 Dangerous builds = 0 2580 -9112.84873088835 eV 2.34261607359065 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04