LAMMPS (24 Dec 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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -42.826169 0.0000000) to (21.411324 42.826169 3.5200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0507911 4.0507911 3.5200000 Created 297 atoms create_atoms CPU = 0.000 seconds 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0507911 4.0507911 3.5200000 Created 297 atoms create_atoms CPU = 0.000 seconds 297 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 ghost atom cutoff = 6 binsize = 3, bins = 8 29 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 587 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.490 | 4.490 | 4.490 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2585.073 0 -2585.073 9514.9372 21 0 -2600.9107 0 -2600.9107 -5961.9393 Loop time of 0.326859 on 1 procs for 21 steps with 587 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 = -2585.07300642665 -2600.90847066689 -2600.91071615394 Force two-norm initial, final = 34.207256 0.15771024 Force max component initial, final = 12.636601 0.037846291 Final line search alpha, max atom move = 1.0000000 0.037846291 Iterations, force evaluations = 21 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32551 | 0.32551 | 0.32551 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007815 | 0.0007815 | 0.0007815 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005638 | | | 0.17 Nlocal: 587.000 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3561.00 ave 3561 max 3561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45610.0 ave 45610 max 45610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45610 Ave neighs/atom = 77.700170 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.491 | 4.491 | 4.491 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -2600.9107 0 -2600.9107 -5961.9393 6455.4335 24 0 -2600.9382 0 -2600.9382 -1411.8623 6439.5965 Loop time of 0.0494801 on 1 procs for 3 steps with 587 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.91071615394 -2600.93702297295 -2600.93815536316 Force two-norm initial, final = 28.682875 0.16921645 Force max component initial, final = 23.314250 0.035208284 Final line search alpha, max atom move = 0.00036177100 1.2737336e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049059 | 0.049059 | 0.049059 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001037 | 0.0001037 | 0.0001037 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003171 | | | 0.64 Nlocal: 587.000 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3585.00 ave 3585 max 3585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45766.0 ave 45766 max 45766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45766 Ave neighs/atom = 77.965928 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 ghost atom cutoff = 6 binsize = 3, bins = 8 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.628 | 4.628 | 4.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2600.9382 0 -2600.9382 -1411.8623 Loop time of 2.1e-06 on 1 procs for 0 steps with 587 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 587.000 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3585.00 ave 3585 max 3585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45782.0 ave 45782 max 45782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45782 Ave neighs/atom = 77.993186 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) = 4.628 | 4.628 | 4.628 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 -2600.9382 -2600.9382 21.403346 85.652337 3.5126734 -1411.8623 -1411.8623 -3.9104078 -4231.1897 -0.48664716 2.2409359 210.40518 Loop time of 2.5e-06 on 1 procs for 0 steps with 587 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 587.000 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3585.00 ave 3585 max 3585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22891.0 ave 22891 max 22891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45782.0 ave 45782 max 45782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45782 Ave neighs/atom = 77.993186 Neighbor list builds = 0 Dangerous builds = 0 587 -2600.93815536316 eV 2.24093586553251 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00