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 = 2.8602 2.8602 2.8602 Created orthogonal box = (0 -33.8451 0) to (41.4482 33.8451 7.00602) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.73693 4.35115 4.67068 Created 844 atoms create_atoms CPU = 0.000497103 secs 844 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.73693 4.35115 4.67068 Created 844 atoms create_atoms CPU = 0.000363111 secs 844 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 26 3 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 22 atoms, new total = 1666 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.798 | 5.798 | 5.798 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6981.6695 0 -6981.6695 12257.473 94 0 -7079.034 0 -7079.034 -6481.6634 Loop time of 9.28868 on 1 procs for 94 steps with 1666 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 = -6981.6694823 -7079.0269704 -7079.03398204 Force two-norm initial, final = 86.3803 0.340475 Force max component initial, final = 12.8762 0.0828627 Final line search alpha, max atom move = 0.502684 0.0416537 Iterations, force evaluations = 94 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2765 | 9.2765 | 9.2765 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058153 | 0.0058153 | 0.0058153 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006393 | | | 0.07 Nlocal: 1666 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 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: 95328 ave 95328 max 95328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95328 Ave neighs/atom = 57.2197 Neighbor list builds = 0 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.798 | 5.798 | 5.798 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -7079.034 0 -7079.034 -6481.6634 19656.361 97 0 -7079.2274 0 -7079.2274 395.86964 19580.034 Loop time of 0.268932 on 1 procs for 3 steps with 1666 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7079.03398204 -7079.22686872 -7079.2274377 Force two-norm initial, final = 140.755 1.84183 Force max component initial, final = 105.784 1.74014 Final line search alpha, max atom move = 0.000144531 0.000251504 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26819 | 0.26819 | 0.26819 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006168 | | | 0.23 Nlocal: 1666 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428 ave 4428 max 4428 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: 95770 ave 95770 max 95770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95770 Ave neighs/atom = 57.485 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7079.2274 0 -7079.2274 395.86964 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1666 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: 1666 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448 ave 4448 max 4448 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: 95782 ave 95782 max 95782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95782 Ave neighs/atom = 57.4922 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) = 5.552 | 5.552 | 5.552 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 -7079.2274 -7079.2274 41.37651 67.690298 6.9909011 395.86964 395.86964 142.14453 1069.1313 -23.666899 2.2075009 1345.3177 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1666 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: 1666 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47891 ave 47891 max 47891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95782 ave 95782 max 95782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95782 Ave neighs/atom = 57.4922 Neighbor list builds = 0 Dangerous builds = 0 1666 -7079.22743770403 eV 2.20750092372491 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09