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 -40.4205 0) to (19.8002 40.4205 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.28005 4.85003 5.90327 Created 612 atoms create_atoms CPU = 0.000347853 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.28005 4.85003 5.90327 Created 612 atoms create_atoms CPU = 0.000217915 secs 612 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 6 24 3 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 1176 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 6 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4119.1379 0 -4119.1379 -3188.729 52 0 -4141.0628 0 -4141.0628 -18109.933 Loop time of 0.264418 on 1 procs for 52 steps with 1176 atoms 102.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4119.1378755 -4141.05926167 -4141.06275842 Force two-norm initial, final = 16.6536 0.17531 Force max component initial, final = 2.30334 0.0169452 Final line search alpha, max atom move = 1 0.0169452 Iterations, force evaluations = 52 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25907 | 0.25907 | 0.25907 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028317 | 0.0028317 | 0.0028317 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002511 | | | 0.95 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4897 ave 4897 max 4897 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: 153192 ave 153192 max 153192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153192 Ave neighs/atom = 130.265 Neighbor list builds = 0 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -4141.0628 0 -4141.0628 -18109.933 14173.757 59 0 -4141.8521 0 -4141.8521 -3731.7295 14020.818 Loop time of 0.028059 on 1 procs for 7 steps with 1176 atoms 106.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4141.06275842 -4141.84989903 -4141.85205476 Force two-norm initial, final = 202.23 1.31747 Force max component initial, final = 147.259 0.933668 Final line search alpha, max atom move = 0.000205252 0.000191637 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026696 | 0.026696 | 0.026696 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001096 | | | 3.90 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 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: 153864 ave 153864 max 153864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153864 Ave neighs/atom = 130.837 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 6 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.156 | 5.156 | 5.156 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4141.8521 0 -4141.8521 -3731.7295 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 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: 154104 ave 154104 max 154104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154104 Ave neighs/atom = 131.041 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) = 5.156 | 5.156 | 5.156 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 -4141.8521 -4141.8521 19.672685 80.841086 8.8161218 -3731.7295 -3731.7295 -106.00448 -10991.149 -98.034633 2.3116819 758.35584 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77052 ave 77052 max 77052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154104 ave 154104 max 154104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154104 Ave neighs/atom = 131.041 Neighbor list builds = 0 Dangerous builds = 0 1176 -4141.85205476189 eV 2.31168186772947 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00