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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -63.015055 0.0000000) to (36.379699 63.015055 6.1787847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5968768 5.6548771 6.1787847 Created 1251 atoms create_atoms CPU = 0.002 seconds 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5968768 5.6548771 6.1787847 Created 1251 atoms create_atoms CPU = 0.002 seconds 1251 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 46 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2474 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 46 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.202 | 5.202 | 5.202 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10377.028 0 -10377.028 -2864.8608 149 0 -10437.143 0 -10437.143 31504.512 Loop time of 9.31424 on 1 procs for 149 steps with 2474 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10377.0282865205 -10437.1332413299 -10437.1429885502 Force two-norm initial, final = 49.385583 0.36787820 Force max component initial, final = 9.9939775 0.064886815 Final line search alpha, max atom move = 1.0000000 0.064886815 Iterations, force evaluations = 149 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2749 | 9.2749 | 9.2749 | 0.0 | 99.58 Neigh | 0.01108 | 0.01108 | 0.01108 | 0.0 | 0.12 Comm | 0.013034 | 0.013034 | 0.013034 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01518 | | | 0.16 Nlocal: 2474.00 ave 2474 max 2474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6882.00 ave 6882 max 6882 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: 141406.0 ave 141406 max 141406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141406 Ave neighs/atom = 57.156831 Neighbor list builds = 2 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 : 149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.202 | 5.202 | 5.202 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149 0 -10437.143 0 -10437.143 31504.512 28329.341 155 0 -10440.093 0 -10440.093 -292.29279 28608.613 Loop time of 0.244761 on 1 procs for 6 steps with 2474 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 = -10437.1429885502 -10440.0910688902 -10440.0928288968 Force two-norm initial, final = 865.42578 4.9882669 Force max component initial, final = 626.61868 4.0645038 Final line search alpha, max atom move = 5.8012278e-05 0.00023579113 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24292 | 0.24292 | 0.24292 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001528 | | | 0.62 Nlocal: 2474.00 ave 2474 max 2474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6885.00 ave 6885 max 6885 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: 144080.0 ave 144080 max 144080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144080 Ave neighs/atom = 58.237672 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 14 46 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.341 | 5.341 | 5.341 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10440.093 0 -10440.093 -292.29279 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2474 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 2474.00 ave 2474 max 2474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6866.00 ave 6866 max 6866 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: 139652.0 ave 139652 max 139652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139652 Ave neighs/atom = 56.447858 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) = 5.341 | 5.341 | 5.341 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 -10440.093 -10440.093 36.549497 126.03011 6.2107075 -292.29279 -292.29279 -228.68801 -713.59234 65.401967 2.2620286 1274.5097 Loop time of 2.60002e-06 on 1 procs for 0 steps with 2474 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 2474.00 ave 2474 max 2474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6866.00 ave 6866 max 6866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69826.0 ave 69826 max 69826 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139652.0 ave 139652 max 139652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139652 Ave neighs/atom = 56.447858 Neighbor list builds = 0 Dangerous builds = 0 2474 -10440.0928288968 eV 2.26202863445112 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09