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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -45.224616 0.0000000) to (9.0441142 45.224616 4.0446508) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4264685 5.4264685 4.0446508 Created 102 atoms create_atoms CPU = 0.000 seconds 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4264685 5.4264685 4.0446508 Created 102 atoms create_atoms CPU = 0.000 seconds 102 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 = 3 26 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 8 atoms, new total = 196 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 = 3 26 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) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -652.15931 0 -652.15931 -1102.6876 80 0 -655.8985 0 -655.8985 -10106.593 Loop time of 0.619152 on 1 procs for 80 steps with 196 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 = -652.159310684985 -655.897907330152 -655.89850184084 Force two-norm initial, final = 8.9826701 0.059129878 Force max component initial, final = 3.4778467 0.0074464783 Final line search alpha, max atom move = 1.0000000 0.0074464783 Iterations, force evaluations = 80 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61573 | 0.61573 | 0.61573 | 0.0 | 99.45 Neigh | 0.0004724 | 0.0004724 | 0.0004724 | 0.0 | 0.08 Comm | 0.0019824 | 0.0019824 | 0.0019824 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009678 | | | 0.16 Nlocal: 196.000 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2334.00 ave 2334 max 2334 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: 15452.0 ave 15452 max 15452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15452 Ave neighs/atom = 78.836735 Neighbor list builds = 1 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -655.8985 0 -655.8985 -10106.593 3308.6586 87 0 -656.00013 0 -656.00013 -2033.8671 3273.5722 Loop time of 0.044247 on 1 procs for 7 steps with 196 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 = -655.898501840841 -655.999760886161 -656.000131949647 Force two-norm initial, final = 26.518461 0.11516928 Force max component initial, final = 19.866684 0.036909963 Final line search alpha, max atom move = 0.0015039233 5.5509755e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043749 | 0.043749 | 0.043749 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001202 | 0.0001202 | 0.0001202 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003773 | | | 0.85 Nlocal: 196.000 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2429.00 ave 2429 max 2429 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: 15328.0 ave 15328 max 15328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15328 Ave neighs/atom = 78.204082 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 = 3 26 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -656.00013 0 -656.00013 -2033.8671 Loop time of 1.90001e-06 on 1 procs for 0 steps with 196 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 196.000 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2429.00 ave 2429 max 2429 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: 15980.0 ave 15980 max 15980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15980 Ave neighs/atom = 81.530612 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) = 4.544 | 4.544 | 4.544 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 -656.00013 -656.00013 9.0075615 90.449231 4.0179989 -2033.8671 -2033.8671 5.6955025 -6121.7394 14.442552 2.5977819 157.10225 Loop time of 2.00002e-06 on 1 procs for 0 steps with 196 atoms 100.0% 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 | | 2e-06 | | |100.00 Nlocal: 196.000 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2429.00 ave 2429 max 2429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7990.00 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15980.0 ave 15980 max 15980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15980 Ave neighs/atom = 81.530612 Neighbor list builds = 0 Dangerous builds = 0 196 -656.000131949647 eV 2.59778189661953 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00