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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -59.3635 0) to (20.9869 59.3635 5.16661) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72369 6.29574 5.16661 Created 530 atoms create_atoms CPU = 0.00151491 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72369 6.29574 5.16661 Created 530 atoms create_atoms CPU = 0.0013299 secs 530 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 5 28 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1044 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 5 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.46 | 5.46 | 5.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3375.6021 0 -3375.6021 436.43427 76 0 -3407.8163 0 -3407.8163 -15833.464 Loop time of 0.874023 on 1 procs for 76 steps with 1044 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 = -3375.60211723 -3407.8130749 -3407.81629198 Force two-norm initial, final = 27.5524 0.218628 Force max component initial, final = 8.62882 0.0189545 Final line search alpha, max atom move = 1 0.0189545 Iterations, force evaluations = 76 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85019 | 0.85019 | 0.85019 | 0.0 | 97.27 Neigh | 0.0094481 | 0.0094481 | 0.0094481 | 0.0 | 1.08 Comm | 0.0094218 | 0.0094218 | 0.0094218 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004965 | | | 0.57 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8258 ave 8258 max 8258 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: 232676 ave 232676 max 232676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232676 Ave neighs/atom = 222.87 Neighbor list builds = 1 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.46 | 5.46 | 5.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -3407.8163 0 -3407.8163 -15833.464 12873.67 87 0 -3408.7536 0 -3408.7536 -2736.5613 12733.953 Loop time of 0.0950539 on 1 procs for 11 steps with 1044 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 = -3407.81629198 -3408.75274536 -3408.75358937 Force two-norm initial, final = 198.74 0.664727 Force max component initial, final = 182.057 0.415111 Final line search alpha, max atom move = 0.000273679 0.000113607 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091038 | 0.091038 | 0.091038 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003104 | | | 3.27 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8255 ave 8255 max 8255 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: 233852 ave 233852 max 233852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233852 Ave neighs/atom = 223.996 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 5 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.598 | 5.598 | 5.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3408.7536 0 -3408.7536 -2736.5613 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8309 ave 8309 max 8309 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: 234616 ave 234616 max 234616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234616 Ave neighs/atom = 224.728 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) = 5.598 | 5.598 | 5.598 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 -3408.7536 -3408.7536 20.770553 118.72694 5.1637584 -2736.5613 -2736.5613 40.681983 -8302.5661 52.200166 2.3955609 675.27811 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8309 ave 8309 max 8309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117308 ave 117308 max 117308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234616 ave 234616 max 234616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234616 Ave neighs/atom = 224.728 Neighbor list builds = 0 Dangerous builds = 0 1044 -3408.75358936577 eV 2.39556091364657 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01