LAMMPS (19 Mar 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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -57.2194 0) to (28.6079 57.2194 3.54837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84134 4.84134 3.54837 Created 521 atoms create_atoms CPU = 0.00048399 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84134 4.84134 3.54837 Created 521 atoms create_atoms CPU = 0.00031805 secs 521 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 29 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1027 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.444 | 5.444 | 5.444 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4126.4724 0 -4126.4724 -2216.2105 85 0 -4145.7241 0 -4145.7241 -5218.2371 Loop time of 0.792619 on 1 procs for 85 steps with 1027 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 = -4126.47236581 -4145.72039199 -4145.72409655 Force two-norm initial, final = 21.0455 0.248771 Force max component initial, final = 6.99536 0.0854578 Final line search alpha, max atom move = 1 0.0854578 Iterations, force evaluations = 85 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77307 | 0.77307 | 0.77307 | 0.0 | 97.53 Neigh | 0.0048959 | 0.0048959 | 0.0048959 | 0.0 | 0.62 Comm | 0.010374 | 0.010374 | 0.010374 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004281 | | | 0.54 Nlocal: 1027 ave 1027 max 1027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9923 ave 9923 max 9923 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: 200694 ave 200694 max 200694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200694 Ave neighs/atom = 195.418 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.444 | 5.444 | 5.444 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -4145.7241 0 -4145.7241 -5218.2371 11616.852 89 0 -4145.8046 0 -4145.8046 -388.66137 11597.411 Loop time of 0.039017 on 1 procs for 4 steps with 1027 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 = -4145.72409655 -4145.80284924 -4145.80458902 Force two-norm initial, final = 62.2405 0.333299 Force max component initial, final = 61.2849 0.0860886 Final line search alpha, max atom move = 7.68329e-05 6.61444e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037441 | 0.037441 | 0.037441 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001158 | | | 2.97 Nlocal: 1027 ave 1027 max 1027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9917 ave 9917 max 9917 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: 197616 ave 197616 max 197616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197616 Ave neighs/atom = 192.421 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.582 | 5.582 | 5.582 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4145.8046 0 -4145.8046 -388.66137 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1027 atoms 209.7% 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: 1027 ave 1027 max 1027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9917 ave 9917 max 9917 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: 197686 ave 197686 max 197686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197686 Ave neighs/atom = 192.489 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) = 5.582 | 5.582 | 5.582 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 -4145.8046 -4145.8046 28.640158 114.43872 3.5384466 -388.66137 -388.66137 -10.702732 -1147.0645 -8.2168769 2.2614821 573.76595 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1027 atoms 157.3% 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: 1027 ave 1027 max 1027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9917 ave 9917 max 9917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98843 ave 98843 max 98843 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197686 ave 197686 max 197686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197686 Ave neighs/atom = 192.489 Neighbor list builds = 0 Dangerous builds = 0 1027 -4145.80458902188 eV 2.26148211711617 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01