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 = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -51.1059 0) to (25.5514 51.1059 3.16926) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.32408 4.32408 3.16926 Created 261 atoms create_atoms CPU = 0.00023818 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.32408 4.32408 3.16926 Created 261 atoms create_atoms CPU = 8.67844e-05 secs 261 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 8 31 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 516 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5557.0707 0 -5557.0707 -1903.8834 26 0 -5578.7598 0 -5578.7598 -11261.04 Loop time of 5.04058 on 1 procs for 26 steps with 516 atoms 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5557.07072951 -5578.75440017 -5578.75979842 Force two-norm initial, final = 40.848 0.250333 Force max component initial, final = 14.8786 0.0513768 Final line search alpha, max atom move = 0.842747 0.0432977 Iterations, force evaluations = 26 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0376 | 5.0376 | 5.0376 | 0.0 | 99.94 Neigh | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.02 Comm | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000634 | | | 0.01 Nlocal: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3922 ave 3922 max 3922 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: 33154 ave 33154 max 33154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33154 Ave neighs/atom = 64.2519 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -5578.7598 0 -5578.7598 -11261.04 8277.0059 29 0 -5578.8696 0 -5578.8696 -1549.3405 8245.8576 Loop time of 0.517746 on 1 procs for 3 steps with 516 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 = -5578.75979842 -5578.86959695 -5578.86961467 Force two-norm initial, final = 82.2826 0.30965 Force max component initial, final = 59.7861 0.10039 Final line search alpha, max atom move = 0.00238864 0.000239796 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51723 | 0.51723 | 0.51723 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003862 | | | 0.07 Nlocal: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3908 ave 3908 max 3908 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: 33168 ave 33168 max 33168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33168 Ave neighs/atom = 64.2791 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.619 | 4.619 | 4.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5578.8696 0 -5578.8696 -1549.3405 Loop time of 9.53674e-07 on 1 procs for 0 steps with 516 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: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3920 ave 3920 max 3920 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: 33176 ave 33176 max 33176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33176 Ave neighs/atom = 64.2946 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) = 4.619 | 4.619 | 4.619 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 -5578.8696 -5578.8696 25.503477 102.21185 3.1632621 -1549.3405 -1549.3405 17.994117 -4646.5466 -19.469003 2.4565031 296.57812 Loop time of 1.19209e-06 on 1 procs for 0 steps with 516 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: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3920 ave 3920 max 3920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16588 ave 16588 max 16588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33176 ave 33176 max 33176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33176 Ave neighs/atom = 64.2946 Neighbor list builds = 0 Dangerous builds = 0 516 -2815.89307680134 eV 2.45650310524384 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06