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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -43.5246 0) to (14.507 43.5246 3.51847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.26678 4.26678 3.51847 Created 205 atoms create_atoms CPU = 0.000282049 secs 205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.26678 4.26678 3.51847 Created 205 atoms create_atoms CPU = 0.000164986 secs 205 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 = 4 22 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 6 atoms, new total = 404 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 = 4 22 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) = 4.497 | 4.497 | 4.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1737.6562 0 -1737.6562 315.05082 59 0 -1747.4838 0 -1747.4838 -10289.801 Loop time of 0.218461 on 1 procs for 59 steps with 404 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 = -1737.65620344 -1747.48248426 -1747.48375826 Force two-norm initial, final = 22.2681 0.109928 Force max component initial, final = 7.10144 0.0148714 Final line search alpha, max atom move = 1 0.0148714 Iterations, force evaluations = 59 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21105 | 0.21105 | 0.21105 | 0.0 | 96.61 Neigh | 0.0023801 | 0.0023801 | 0.0023801 | 0.0 | 1.09 Comm | 0.0036137 | 0.0036137 | 0.0036137 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001412 | | | 0.65 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5080 ave 5080 max 5080 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: 80286 ave 80286 max 80286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80286 Ave neighs/atom = 198.728 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.497 | 4.497 | 4.497 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -1747.4838 0 -1747.4838 -10289.801 4443.2276 62 0 -1747.5359 0 -1747.5359 -2090.127 4424.5939 Loop time of 0.0113308 on 1 procs for 3 steps with 404 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1747.48375826 -1747.5357203 -1747.5358861 Force two-norm initial, final = 35.5235 0.509039 Force max component initial, final = 25.1315 0.431676 Final line search alpha, max atom move = 0.000597351 0.000257862 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010705 | 0.010705 | 0.010705 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004694 | | | 4.14 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5146 ave 5146 max 5146 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: 80176 ave 80176 max 80176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80176 Ave neighs/atom = 198.455 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 = 4 22 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) = 4.635 | 4.635 | 4.635 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1747.5359 0 -1747.5359 -2090.127 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5146 ave 5146 max 5146 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: 80236 ave 80236 max 80236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80236 Ave neighs/atom = 198.604 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) = 4.635 | 4.635 | 4.635 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 -1747.5359 -1747.5359 14.477412 87.049293 3.51089 -2090.127 -2090.127 155.99357 -6354.857 -71.517611 2.2242983 173.96988 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5146 ave 5146 max 5146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40118 ave 40118 max 40118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80236 ave 80236 max 80236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80236 Ave neighs/atom = 198.604 Neighbor list builds = 0 Dangerous builds = 0 404 -1747.53588610117 eV 2.22429827745913 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00