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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -44.5718 0) to (15.7572 44.5718 5.11233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8053 4.69139 5.11233 Created 306 atoms create_atoms CPU = 0.000270128 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8053 4.69139 5.11233 Created 306 atoms create_atoms CPU = 0.000146151 secs 306 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 4 22 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 598 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 4.949 | 4.949 | 4.949 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2099.1658 0 -2099.1658 -1666.3811 173 0 -2110.5582 0 -2110.5582 -10957.727 Loop time of 0.889171 on 1 procs for 173 steps with 598 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2099.16579772 -2110.55628647 -2110.55816363 Force two-norm initial, final = 13.0306 0.13208 Force max component initial, final = 3.01243 0.0207659 Final line search alpha, max atom move = 1 0.0207659 Iterations, force evaluations = 173 325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85632 | 0.85632 | 0.85632 | 0.0 | 96.31 Neigh | 0.015877 | 0.015877 | 0.015877 | 0.0 | 1.79 Comm | 0.011429 | 0.011429 | 0.011429 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005543 | | | 0.62 Nlocal: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5805 ave 5805 max 5805 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: 119336 ave 119336 max 119336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119336 Ave neighs/atom = 199.559 Neighbor list builds = 5 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 : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.95 | 4.95 | 4.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173 0 -2110.5582 0 -2110.5582 -10957.727 7181.0733 178 0 -2110.7293 0 -2110.7293 -1213.2293 7130.5742 Loop time of 0.0247791 on 1 procs for 5 steps with 598 atoms 121.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2110.55816363 -2110.72919453 -2110.72931417 Force two-norm initial, final = 67.5542 0.186501 Force max component initial, final = 51.4881 0.0298585 Final line search alpha, max atom move = 0.00101626 3.0344e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023698 | 0.023698 | 0.023698 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008085 | | | 3.26 Nlocal: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5884 ave 5884 max 5884 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: 119280 ave 119280 max 119280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119280 Ave neighs/atom = 199.465 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 5.087 | 5.087 | 5.087 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2110.7293 0 -2110.7293 -1213.2293 Loop time of 9.53674e-07 on 1 procs for 0 steps with 598 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: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5951 ave 5951 max 5951 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: 119564 ave 119564 max 119564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119564 Ave neighs/atom = 199.94 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) = 5.087 | 5.087 | 5.087 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 -2110.7293 -2110.7293 15.71033 89.143674 5.0915342 -1213.2293 -1213.2293 -4.9892959 -3639.1747 4.475945 2.4056694 496.91188 Loop time of 9.53674e-07 on 1 procs for 0 steps with 598 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: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5951 ave 5951 max 5951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59782 ave 59782 max 59782 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119564 ave 119564 max 119564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119564 Ave neighs/atom = 199.94 Neighbor list builds = 0 Dangerous builds = 0 598 -2110.72931416889 eV 2.40566938488567 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00