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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 -45.242876 0.0000000) to (31.989304 45.242876 4.4793986) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0179301 3.9917390 4.4793986 Created 409 atoms create_atoms CPU = 0.000 seconds 409 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0179301 3.9917390 4.4793986 Created 409 atoms create_atoms CPU = 0.000 seconds 409 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 23 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 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 811 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.944 | 4.944 | 4.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5460.5002 0 -5460.5002 8772.5123 17 0 -5494.1252 0 -5494.1252 -3558.0852 Loop time of 2.13962 on 1 procs for 17 steps with 811 atoms 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5460.50021946897 -5494.12140344167 -5494.12523455156 Force two-norm initial, final = 46.012354 0.19404551 Force max component initial, final = 11.355649 0.026019236 Final line search alpha, max atom move = 1.0000000 0.026019236 Iterations, force evaluations = 17 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1375 | 2.1375 | 2.1375 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009254 | 0.0009254 | 0.0009254 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001142 | | | 0.05 Nlocal: 811.000 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5614.00 ave 5614 max 5614 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: 109176.0 ave 109176 max 109176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109176 Ave neighs/atom = 134.61899 Neighbor list builds = 0 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.945 | 4.945 | 4.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -5494.1252 0 -5494.1252 -3558.0852 12965.961 19 0 -5494.1508 0 -5494.1508 -1065.4157 12952.409 Loop time of 0.425475 on 1 procs for 2 steps with 811 atoms 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5494.12523455157 -5494.14585982965 -5494.15082219553 Force two-norm initial, final = 39.581050 0.40946308 Force max component initial, final = 38.298860 0.29096926 Final line search alpha, max atom move = 8.3730336e-05 2.4362953e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4249 | 0.4249 | 0.4249 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001351 | 0.0001351 | 0.0001351 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000443 | | | 0.10 Nlocal: 811.000 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5614.00 ave 5614 max 5614 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: 109062.0 ave 109062 max 109062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109062 Ave neighs/atom = 134.47842 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 5.083 | 5.083 | 5.083 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5494.1508 0 -5494.1508 -1065.4157 Loop time of 2.0999e-06 on 1 procs for 0 steps with 811 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 811.000 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5614.00 ave 5614 max 5614 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: 109094.0 ave 109094 max 109094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109094 Ave neighs/atom = 134.51788 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) = 5.083 | 5.083 | 5.083 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 -5494.1508 -5494.1508 32.001463 90.485751 4.4730166 -1065.4157 -1065.4157 -25.271124 -3135.0351 -35.940798 2.4478767 430.31047 Loop time of 2.80002e-06 on 1 procs for 0 steps with 811 atoms 178.6% 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 | | 2.8e-06 | | |100.00 Nlocal: 811.000 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5614.00 ave 5614 max 5614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54547.0 ave 54547 max 54547 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109094.0 ave 109094 max 109094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109094 Ave neighs/atom = 134.51788 Neighbor list builds = 0 Dangerous builds = 0 811 -5494.15082219553 eV 2.44787674274404 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03