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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -41.3938 0) to (17.9224 41.3938 6.33654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97415 5.17376 6.33654 Created 396 atoms create_atoms CPU = 0.000149012 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97415 5.17376 6.33654 Created 396 atoms create_atoms CPU = 0.00011301 secs 396 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 23 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 767 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2898.3693 0 -2898.3693 34516.58 455 0 -3014.8506 0 -3014.8506 -61277.81 Loop time of 2.00805 on 1 procs for 455 steps with 767 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 = -2898.36928664 -3014.84776702 -3014.85057137 Force two-norm initial, final = 83.7876 0.171444 Force max component initial, final = 13.7035 0.0489248 Final line search alpha, max atom move = 1 0.0489248 Iterations, force evaluations = 455 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9374 | 1.9374 | 1.9374 | 0.0 | 96.48 Neigh | 0.026586 | 0.026586 | 0.026586 | 0.0 | 1.32 Comm | 0.027596 | 0.027596 | 0.027596 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01652 | | | 0.82 Nlocal: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4644 ave 4644 max 4644 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: 104396 ave 104396 max 104396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104396 Ave neighs/atom = 136.11 Neighbor list builds = 10 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 : 455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 455 0 -3014.8506 0 -3014.8506 -61277.81 9401.8747 482 0 -3020.953 0 -3020.953 -13904.66 9091.3091 Loop time of 0.0559142 on 1 procs for 27 steps with 767 atoms 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.85057137 -3020.95204133 -3020.95295288 Force two-norm initial, final = 467.319 5.50611 Force max component initial, final = 392.972 3.9411 Final line search alpha, max atom move = 0.00105474 0.00415683 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053127 | 0.053127 | 0.053127 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002149 | | | 3.84 Nlocal: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4640 ave 4640 max 4640 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: 104372 ave 104372 max 104372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104372 Ave neighs/atom = 136.078 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3020.953 0 -3020.953 -13904.66 Loop time of 9.53674e-07 on 1 procs for 0 steps with 767 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: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 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: 108210 ave 108210 max 108210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108210 Ave neighs/atom = 141.082 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) = 5.107 | 5.107 | 5.107 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 -3020.953 -3020.953 17.454224 82.787541 6.2915971 -13904.66 -13904.66 676.40142 -42920.912 530.52872 2.2301475 2662.3829 Loop time of 1.90735e-06 on 1 procs for 0 steps with 767 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: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54105 ave 54105 max 54105 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108210 ave 108210 max 108210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108210 Ave neighs/atom = 141.082 Neighbor list builds = 0 Dangerous builds = 0 767 -3020.95295288067 eV 2.23014753539377 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02