LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -38.9407 0) to (13.7665 38.9407 4.46644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07187 4.09869 4.46644 Created 153 atoms create_atoms CPU = 0.000463963 secs 153 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07187 4.09869 4.46644 Created 153 atoms create_atoms CPU = 0.000317097 secs 153 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 19 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 304 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1729.6429 0 -1729.6429 126311.71 45 0 -1920.9775 0 -1920.9775 17529.707 Loop time of 0.144737 on 1 procs for 45 steps with 304 atoms 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1729.64288591 -1920.97558171 -1920.97746605 Force two-norm initial, final = 374.025 0.243308 Force max component initial, final = 90.2155 0.0439725 Final line search alpha, max atom move = 1 0.0439725 Iterations, force evaluations = 45 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14073 | 0.14073 | 0.14073 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027473 | 0.0027473 | 0.0027473 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001264 | | | 0.87 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 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: 50896 ave 50896 max 50896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50896 Ave neighs/atom = 167.421 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -1920.9775 0 -1920.9775 17529.707 4788.7165 56 0 -1921.8521 0 -1921.8521 -15131.85 4844.0598 Loop time of 0.0202661 on 1 procs for 11 steps with 304 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1920.97746605 -1921.85167045 -1921.85210057 Force two-norm initial, final = 172.506 0.713992 Force max component initial, final = 168.871 0.172637 Final line search alpha, max atom move = 0.000300249 5.18339e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018748 | 0.018748 | 0.018748 | 0.0 | 92.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001125 | | | 5.55 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 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: 50694 ave 50694 max 50694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50694 Ave neighs/atom = 166.757 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1921.8521 0 -1921.8521 -15131.85 Loop time of 9.53674e-07 on 1 procs for 0 steps with 304 atoms 209.7% 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: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 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: 50508 ave 50508 max 50508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50508 Ave neighs/atom = 166.145 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) = 4.588 | 4.588 | 4.588 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 -1921.8521 -1921.8521 13.78465 77.881406 4.5121128 -15131.85 -15131.85 -17.105734 -45320.762 -57.683582 2.5370542 387.08103 Loop time of 2.14577e-06 on 1 procs for 0 steps with 304 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3766 ave 3766 max 3766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25254 ave 25254 max 25254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50508 ave 50508 max 50508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50508 Ave neighs/atom = 166.145 Neighbor list builds = 0 Dangerous builds = 0 304 -1921.85210056532 eV 2.53705423624177 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00