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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -36.960819 0.0000000) to (32.005869 36.960819 6.2768674) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7446432 5.6857223 6.2768674 Created 629 atoms create_atoms CPU = 0.001 seconds 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7446432 5.6857223 6.2768674 Created 628 atoms create_atoms CPU = 0.001 seconds 628 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 22 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1233 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5098.9876 0 -5098.9876 1311.2875 386 0 -5194.0612 0 -5194.0612 -16876.877 Loop time of 29.5152 on 1 procs for 386 steps with 1233 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 = -5098.98761295174 -5194.05617423429 -5194.06119831019 Force two-norm initial, final = 38.120633 0.23485924 Force max component initial, final = 8.7291052 0.078955901 Final line search alpha, max atom move = 1.0000000 0.078955901 Iterations, force evaluations = 386 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.418 | 29.418 | 29.418 | 0.0 | 99.67 Neigh | 0.047079 | 0.047079 | 0.047079 | 0.0 | 0.16 Comm | 0.029225 | 0.029225 | 0.029225 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02131 | | | 0.07 Nlocal: 1233.00 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5583.00 ave 5583 max 5583 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: 148944.0 ave 148944 max 148944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148944 Ave neighs/atom = 120.79805 Neighbor list builds = 11 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 : 386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press Volume 386 0 -5194.0612 0 -5194.0612 -16876.877 14850.606 409 0 -5198.2903 0 -5198.2903 -2346.4879 14708.84 Loop time of 1.08293 on 1 procs for 23 steps with 1233 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 = -5194.06119831018 -5198.28971577878 -5198.29032100515 Force two-norm initial, final = 365.20901 1.4464323 Force max component initial, final = 360.78328 0.34246693 Final line search alpha, max atom move = 0.00022877430 7.8347632e-05 Iterations, force evaluations = 23 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0787 | 1.0787 | 1.0787 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000828 | 0.000828 | 0.000828 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003407 | | | 0.31 Nlocal: 1233.00 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5589.00 ave 5589 max 5589 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: 148992.0 ave 148992 max 148992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148992 Ave neighs/atom = 120.83698 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.185 | 5.185 | 5.185 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5198.2903 0 -5198.2903 -2346.4879 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1233 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1233.00 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5585.00 ave 5585 max 5585 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: 150204.0 ave 150204 max 150204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150204 Ave neighs/atom = 121.81995 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) = 5.185 | 5.185 | 5.185 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 -5198.2903 -5198.2903 31.341123 73.921637 6.3488093 -2346.4879 -2346.4879 -36.528809 -6987.5588 -15.375984 2.1731216 3247.6143 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1233 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 1233.00 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5585.00 ave 5585 max 5585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75102.0 ave 75102 max 75102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150204.0 ave 150204 max 150204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150204 Ave neighs/atom = 121.81995 Neighbor list builds = 0 Dangerous builds = 0 1233 -5198.29032100515 eV 2.17312163015782 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30