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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -44.2078 0) to (54.1389 44.2078 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1914 5.44983 5.97408 Created 1756 atoms create_atoms CPU = 0.000467062 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1914 5.44983 5.97408 Created 1756 atoms create_atoms CPU = 0.000440121 secs 1756 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 15 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 3454 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.608 | 6.608 | 6.608 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13671.151 0 -13671.151 75.298319 583 0 -13907.823 0 -13907.823 -55149.032 Loop time of 12.5027 on 1 procs for 583 steps with 3454 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 = -13671.1512501 -13907.8103583 -13907.8228317 Force two-norm initial, final = 50.8759 0.357859 Force max component initial, final = 5.48955 0.0458723 Final line search alpha, max atom move = 0.96862 0.0444328 Iterations, force evaluations = 583 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.175 | 12.175 | 12.175 | 0.0 | 97.38 Neigh | 0.17856 | 0.17856 | 0.17856 | 0.0 | 1.43 Comm | 0.073088 | 0.073088 | 0.073088 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07597 | | | 0.61 Nlocal: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10533 ave 10533 max 10533 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: 517632 ave 517632 max 517632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517632 Ave neighs/atom = 149.865 Neighbor list builds = 13 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 : 583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.989 | 6.989 | 6.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 583 0 -13907.823 0 -13907.823 -55149.032 42894.449 613 0 -13934.362 0 -13934.362 -13073.542 41547.516 Loop time of 0.412109 on 1 procs for 30 steps with 3454 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13907.8228317 -13934.3601278 -13934.3622873 Force two-norm initial, final = 1948.85 17.5845 Force max component initial, final = 1764.12 13.653 Final line search alpha, max atom move = 0.000543491 0.00742029 Iterations, force evaluations = 30 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38405 | 0.38405 | 0.38405 | 0.0 | 93.19 Neigh | 0.0156 | 0.0156 | 0.0156 | 0.0 | 3.79 Comm | 0.0023134 | 0.0023134 | 0.0023134 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01015 | | | 2.46 Nlocal: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 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: 528672 ave 528672 max 528672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528672 Ave neighs/atom = 153.061 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 7.126 | 7.126 | 7.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13934.362 0 -13934.362 -13073.542 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3454 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: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 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: 530944 ave 530944 max 530944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530944 Ave neighs/atom = 153.719 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) = 7.126 | 7.126 | 7.126 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 -13934.362 -13934.362 52.579252 88.415698 8.9371959 -13073.542 -13073.542 511.3278 -40090.673 358.71845 2.2711796 6939.545 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3454 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: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265472 ave 265472 max 265472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530944 ave 530944 max 530944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530944 Ave neighs/atom = 153.719 Neighbor list builds = 0 Dangerous builds = 0 3454 -13934.3622873448 eV 2.2711795821212 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13