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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -31.9262 0) to (6.38467 31.9262 2.85531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8308 3.8308 2.85531 Created 51 atoms create_atoms CPU = 0.000160933 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8308 3.8308 2.85531 Created 51 atoms create_atoms CPU = 2.90871e-05 secs 51 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 16 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 98 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.408 | 4.408 | 4.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -389.47818 0 -389.47818 -6854.8551 31 0 -390.65683 0 -390.65683 -19838.51 Loop time of 0.0425301 on 1 procs for 31 steps with 98 atoms 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478180306 -390.656502683 -390.656830976 Force two-norm initial, final = 2.30663 0.055913 Force max component initial, final = 0.862973 0.0112911 Final line search alpha, max atom move = 1 0.0112911 Iterations, force evaluations = 31 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041211 | 0.041211 | 0.041211 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003297 | | | 0.78 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2862 ave 2862 max 2862 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: 21830 ave 21830 max 21830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21830 Ave neighs/atom = 222.755 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -390.65683 0 -390.65683 -19838.51 1164.0452 37 0 -390.71933 0 -390.71933 -4020.4694 1153.027 Loop time of 0.00628209 on 1 procs for 6 steps with 98 atoms 159.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.656830976 -390.719018656 -390.719334865 Force two-norm initial, final = 18.6044 0.144012 Force max component initial, final = 13.2454 0.051223 Final line search alpha, max atom move = 0.00188947 9.67844e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057664 | 0.0057664 | 0.0057664 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003729 | | | 5.94 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2862 ave 2862 max 2862 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: 21318 ave 21318 max 21318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21318 Ave neighs/atom = 217.531 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.546 | 4.546 | 4.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -390.71933 0 -390.71933 -4020.4694 Loop time of 9.53674e-07 on 1 procs for 0 steps with 98 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: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2862 ave 2862 max 2862 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: 21634 ave 21634 max 21634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21634 Ave neighs/atom = 220.755 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) = 4.546 | 4.546 | 4.546 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 -390.71933 -390.71933 6.3604405 63.852441 2.8390614 -4020.4694 -4020.4694 26.789941 -12158.969 70.771224 2.4002506 68.080863 Loop time of 9.53674e-07 on 1 procs for 0 steps with 98 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: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2862 ave 2862 max 2862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10817 ave 10817 max 10817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21634 ave 21634 max 21634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21634 Ave neighs/atom = 220.755 Neighbor list builds = 0 Dangerous builds = 0 98 -390.71933486502 eV 2.40025063104811 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00