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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -46.181 0) to (23.0891 46.181 2.86385) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.90738 3.90738 2.86385 Created 261 atoms create_atoms CPU = 0.00048995 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.90738 3.90738 2.86385 Created 261 atoms create_atoms CPU = 0.000331879 secs 261 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 16 1 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 515 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.775 | 5.775 | 5.775 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2096.1325 0 -2096.1325 13995.688 78 0 -2141.3837 0 -2141.3837 -9811.6318 Loop time of 1.67507 on 1 procs for 78 steps with 515 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 = -2096.13254239 -2141.38161601 -2141.38365167 Force two-norm initial, final = 77.217 0.190974 Force max component initial, final = 31.4986 0.0321025 Final line search alpha, max atom move = 1 0.0321025 Iterations, force evaluations = 78 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6398 | 1.6398 | 1.6398 | 0.0 | 97.90 Neigh | 0.017336 | 0.017336 | 0.017336 | 0.0 | 1.03 Comm | 0.014152 | 0.014152 | 0.014152 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003753 | | | 0.22 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11342 ave 11342 max 11342 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: 310082 ave 310082 max 310082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310082 Ave neighs/atom = 602.101 Neighbor list builds = 2 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.775 | 5.775 | 5.775 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -2141.3837 0 -2141.3837 -9811.6318 6107.3162 101 0 -2142.5347 0 -2142.5347 10584.12 6032.621 Loop time of 0.312115 on 1 procs for 23 steps with 515 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 = -2141.38365167 -2142.532903 -2142.53470207 Force two-norm initial, final = 101.271 1.1211 Force max component initial, final = 100.738 0.259859 Final line search alpha, max atom move = 0.000381822 9.92199e-05 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30359 | 0.30359 | 0.30359 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022428 | 0.0022428 | 0.0022428 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006285 | | | 2.01 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11356 ave 11356 max 11356 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: 310128 ave 310128 max 310128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310128 Ave neighs/atom = 602.19 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.917 | 5.917 | 5.917 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2142.5347 0 -2142.5347 10584.12 Loop time of 1.90735e-06 on 1 procs for 0 steps with 515 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12625 ave 12625 max 12625 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: 314500 ave 314500 max 314500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314500 Ave neighs/atom = 610.68 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) = 5.917 | 5.917 | 5.917 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 -2142.5347 -2142.5347 23.338994 92.362067 2.7985319 10584.12 10584.12 -57.851532 31742.771 67.440804 2.3073547 283.9826 Loop time of 1.90735e-06 on 1 procs for 0 steps with 515 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12625 ave 12625 max 12625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157250 ave 157250 max 157250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314500 ave 314500 max 314500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314500 Ave neighs/atom = 610.68 Neighbor list builds = 0 Dangerous builds = 0 515 -2142.53470206789 eV 2.30735468725651 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02