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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -39.0636 0) to (22.5513 39.0636 6.33636) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93454 5.48209 6.33636 Created 458 atoms create_atoms CPU = 0.000240088 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93454 5.48209 6.33636 Created 458 atoms create_atoms CPU = 0.000154018 secs 458 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 = 6 20 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 899 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 20 2 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) = 5.005 | 5.005 | 5.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3516.5704 0 -3516.5704 37243.234 299 0 -3626.5739 0 -3626.5739 -71955.39 Loop time of 1.86735 on 1 procs for 299 steps with 899 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3516.57036578 -3626.57045025 -3626.57386791 Force two-norm initial, final = 173.451 0.15219 Force max component initial, final = 53.7652 0.0146132 Final line search alpha, max atom move = 1 0.0146132 Iterations, force evaluations = 299 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8049 | 1.8049 | 1.8049 | 0.0 | 96.66 Neigh | 0.029657 | 0.029657 | 0.029657 | 0.0 | 1.59 Comm | 0.020365 | 0.020365 | 0.020365 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01238 | | | 0.66 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5626 ave 5626 max 5626 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: 150118 ave 150118 max 150118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150118 Ave neighs/atom = 166.983 Neighbor list builds = 8 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 : 299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.005 | 5.005 | 5.005 Mbytes Step Temp E_pair E_mol TotEng Press Volume 299 0 -3626.5739 0 -3626.5739 -71955.39 11163.803 330 0 -3636.388 0 -3636.388 -18380.324 10730.253 Loop time of 0.133763 on 1 procs for 31 steps with 899 atoms 104.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3626.57386791 -3636.38606439 -3636.38798972 Force two-norm initial, final = 636.801 4.12795 Force max component initial, final = 536.914 2.51345 Final line search alpha, max atom move = 0.000395159 0.000993213 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12823 | 0.12823 | 0.12823 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004373 | | | 3.27 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 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: 150316 ave 150316 max 150316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150316 Ave neighs/atom = 167.204 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 = 6 20 2 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) = 5.143 | 5.143 | 5.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3636.388 0 -3636.388 -18380.324 Loop time of 9.53674e-07 on 1 procs for 0 steps with 899 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 | | 9.537e-07 | | |100.00 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5744 ave 5744 max 5744 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: 154322 ave 154322 max 154322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154322 Ave neighs/atom = 171.66 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) = 5.143 | 5.143 | 5.143 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 -3636.388 -3636.388 21.865432 78.127149 6.2813055 -18380.324 -18380.324 183.39975 -54952.338 -372.03305 2.2438027 2489.9398 Loop time of 2.14577e-06 on 1 procs for 0 steps with 899 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 | | 2.146e-06 | | |100.00 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5744 ave 5744 max 5744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77161 ave 77161 max 77161 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154322 ave 154322 max 154322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154322 Ave neighs/atom = 171.66 Neighbor list builds = 0 Dangerous builds = 0 899 -3636.38798971747 eV 2.24380266236812 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02