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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -51.3174 0) to (25.6569 51.3174 3.62843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1051 4.1051 3.62843 Created 402 atoms create_atoms CPU = 0.000239849 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1051 4.1051 3.62843 Created 402 atoms create_atoms CPU = 0.000108004 secs 402 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 7 28 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 791 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.967 | 4.967 | 4.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3281.7983 0 -3281.7983 4908.0291 56 0 -3309.558 0 -3309.558 -9498.6135 Loop time of 0.252105 on 1 procs for 56 steps with 791 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3281.79834971 -3309.5554023 -3309.55801269 Force two-norm initial, final = 46.7926 0.180631 Force max component initial, final = 13.8297 0.0516515 Final line search alpha, max atom move = 1 0.0516515 Iterations, force evaluations = 56 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24296 | 0.24296 | 0.24296 | 0.0 | 96.37 Neigh | 0.003453 | 0.003453 | 0.003453 | 0.0 | 1.37 Comm | 0.0036306 | 0.0036306 | 0.0036306 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002064 | | | 0.82 Nlocal: 791 ave 791 max 791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6439 ave 6439 max 6439 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: 111732 ave 111732 max 111732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111732 Ave neighs/atom = 141.254 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.967 | 4.967 | 4.967 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -3309.558 0 -3309.558 -9498.6135 9554.6902 210 0 -3321.8372 0 -3321.8372 24981.564 9169.2091 Loop time of 0.449277 on 1 procs for 154 steps with 791 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3309.55801269 -3321.83536251 -3321.83721212 Force two-norm initial, final = 84.3807 3.49931 Force max component initial, final = 83.174 1.04552 Final line search alpha, max atom move = 0.000193873 0.000202698 Iterations, force evaluations = 154 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41534 | 0.41534 | 0.41534 | 0.0 | 92.45 Neigh | 0.008889 | 0.008889 | 0.008889 | 0.0 | 1.98 Comm | 0.0059061 | 0.0059061 | 0.0059061 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01914 | | | 4.26 Nlocal: 791 ave 791 max 791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6764 ave 6764 max 6764 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: 123566 ave 123566 max 123566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123566 Ave neighs/atom = 156.215 Neighbor list builds = 3 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3321.8372 0 -3321.8372 24981.564 Loop time of 9.53674e-07 on 1 procs for 0 steps with 791 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: 791 ave 791 max 791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6764 ave 6764 max 6764 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: 123622 ave 123622 max 123622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123622 Ave neighs/atom = 156.286 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) = 5.095 | 5.095 | 5.095 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 -3321.8372 -3321.8372 22.709637 102.63473 3.9339365 24981.564 24981.564 161.70243 74585.956 197.03481 2.2279073 319.01502 Loop time of 9.53674e-07 on 1 procs for 0 steps with 791 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: 791 ave 791 max 791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6764 ave 6764 max 6764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61811 ave 61811 max 61811 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123622 ave 123622 max 123622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123622 Ave neighs/atom = 156.286 Neighbor list builds = 0 Dangerous builds = 0 791 -3321.83702352706 eV 2.22790729742827 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00