LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -35.1847 0) to (17.5906 35.1847 3.51812) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92537 4.92537 3.51812 Created 202 atoms create_atoms CPU = 0.000210047 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92537 4.92537 3.51812 Created 202 atoms create_atoms CPU = 8.79765e-05 secs 202 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 4 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 398 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 4 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 4.9 | 4.9 | 4.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1697.671 0 -1697.671 62563.28 58 0 -1737.954 0 -1737.954 682.0834 Loop time of 0.402142 on 1 procs for 58 steps with 398 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1697.67096335 -1737.95261512 -1737.95400388 Force two-norm initial, final = 83.4879 0.108821 Force max component initial, final = 31.9237 0.0149564 Final line search alpha, max atom move = 1 0.0149564 Iterations, force evaluations = 58 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39361 | 0.39361 | 0.39361 | 0.0 | 97.88 Neigh | 0.00313 | 0.00313 | 0.00313 | 0.0 | 0.78 Comm | 0.0039227 | 0.0039227 | 0.0039227 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00148 | | | 0.37 Nlocal: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5986 ave 5986 max 5986 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: 130220 ave 130220 max 130220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130220 Ave neighs/atom = 327.186 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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) = 4.9 | 4.9 | 4.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1737.954 0 -1737.954 682.0834 4354.876 59 0 -1737.955 0 -1737.955 55.397262 4356.5121 Loop time of 0.0117149 on 1 procs for 1 steps with 398 atoms 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1737.95400388 -1737.95400388 -1737.95496879 Force two-norm initial, final = 3.31584 2.07667 Force max component initial, final = 3.15342 1.96982 Final line search alpha, max atom move = 0.000317116 0.000624662 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011371 | 0.011371 | 0.011371 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002432 | | | 2.08 Nlocal: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5926 ave 5926 max 5926 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: 129984 ave 129984 max 129984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129984 Ave neighs/atom = 326.593 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 4 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.038 | 5.038 | 5.038 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1737.955 0 -1737.955 55.397262 Loop time of 1.19209e-06 on 1 procs for 0 steps with 398 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5926 ave 5926 max 5926 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: 129856 ave 129856 max 129856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129856 Ave neighs/atom = 326.271 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) = 5.038 | 5.038 | 5.038 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 -1737.955 -1737.955 17.600373 70.369459 3.5174897 55.397262 55.397262 -238.59872 1129.0928 -724.30232 2.1942602 141.37743 Loop time of 1.90735e-06 on 1 procs for 0 steps with 398 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5926 ave 5926 max 5926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64928 ave 64928 max 64928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129856 ave 129856 max 129856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129856 Ave neighs/atom = 326.271 Neighbor list builds = 0 Dangerous builds = 0 398 -1737.95496878688 eV 2.19426024283417 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00