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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -30.7812 0) to (21.7635 30.7812 4.07668) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.19998 4.85973 4.07668 Created 230 atoms create_atoms CPU = 0.000723124 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.19998 4.85973 4.07668 Created 230 atoms create_atoms CPU = 0.000416994 secs 230 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 15 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 452 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.894 | 4.894 | 4.894 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1696.6277 0 -1696.6277 18312.674 58 0 -1739.7426 0 -1739.7426 -3594.931 Loop time of 0.410099 on 1 procs for 58 steps with 452 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 = -1696.62774947 -1739.74113536 -1739.74262302 Force two-norm initial, final = 76.8948 0.176293 Force max component initial, final = 25.3645 0.0368096 Final line search alpha, max atom move = 1 0.0368096 Iterations, force evaluations = 58 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40251 | 0.40251 | 0.40251 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052211 | 0.0052211 | 0.0052211 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002373 | | | 0.58 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5266 ave 5266 max 5266 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: 113616 ave 113616 max 113616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113616 Ave neighs/atom = 251.363 Neighbor list builds = 0 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.894 | 4.894 | 4.894 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1739.7426 0 -1739.7426 -3594.931 5461.9961 67 0 -1740.02 0 -1740.02 590.11026 5447.8244 Loop time of 0.04266 on 1 procs for 9 steps with 452 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1739.74262302 -1740.01956071 -1740.01997915 Force two-norm initial, final = 54.5386 0.559796 Force max component initial, final = 47.2671 0.296914 Final line search alpha, max atom move = 0.000645335 0.000191609 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040579 | 0.040579 | 0.040579 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001585 | | | 3.72 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5249 ave 5249 max 5249 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: 108548 ave 108548 max 108548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108548 Ave neighs/atom = 240.15 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.031 | 5.031 | 5.031 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1740.02 0 -1740.02 590.11026 Loop time of 1.90735e-06 on 1 procs for 0 steps with 452 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 | | 1.907e-06 | | |100.00 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5315 ave 5315 max 5315 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: 108424 ave 108424 max 108424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108424 Ave neighs/atom = 239.876 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) = 5.031 | 5.031 | 5.031 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 -1740.02 -1740.02 21.582949 61.56233 4.1001266 590.11026 590.11026 -5.3781144 1863.5318 -87.82287 2.2773204 507.3862 Loop time of 2.14577e-06 on 1 procs for 0 steps with 452 atoms 186.4% 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 | | 2.146e-06 | | |100.00 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5315 ave 5315 max 5315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54212 ave 54212 max 54212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108424 ave 108424 max 108424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108424 Ave neighs/atom = 239.876 Neighbor list builds = 0 Dangerous builds = 0 452 -1740.01997915121 eV 2.27732042146522 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00