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 = 3.615 3.615 3.615 Created orthogonal box = (0 -46.2982 0) to (23.1473 46.2982 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08111 5.08111 3.615 Created 330 atoms create_atoms CPU = 0.000238895 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08111 5.08111 3.615 Created 330 atoms create_atoms CPU = 0.000118017 secs 330 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 7 27 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 654 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 4.529 | 4.529 | 4.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2274.9781 0 -2274.9781 19499.39 72 0 -2308.9847 0 -2308.9847 -245.34624 Loop time of 0.224554 on 1 procs for 72 steps with 654 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2274.97806639 -2308.98281586 -2308.9847342 Force two-norm initial, final = 35.1769 0.125962 Force max component initial, final = 10.9989 0.0283711 Final line search alpha, max atom move = 1 0.0283711 Iterations, force evaluations = 72 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21448 | 0.21448 | 0.21448 | 0.0 | 95.51 Neigh | 0.0039239 | 0.0039239 | 0.0039239 | 0.0 | 1.75 Comm | 0.0039458 | 0.0039458 | 0.0039458 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002208 | | | 0.98 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5331 ave 5331 max 5331 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: 86452 ave 86452 max 86452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86452 Ave neighs/atom = 132.19 Neighbor list builds = 2 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.529 | 4.529 | 4.529 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -2308.9847 0 -2308.9847 -245.34624 7748.2329 75 0 -2309.001 0 -2309.001 81.273706 7746.3568 Loop time of 0.00951219 on 1 procs for 3 steps with 654 atoms 105.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.9847342 -2308.9994705 -2309.00101421 Force two-norm initial, final = 11.1703 3.23546 Force max component initial, final = 9.76641 3.09202 Final line search alpha, max atom move = 0.000207169 0.000640571 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0088906 | 0.0088906 | 0.0088906 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004714 | | | 4.96 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5351 ave 5351 max 5351 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: 86548 ave 86548 max 86548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86548 Ave neighs/atom = 132.336 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 4.667 | 4.667 | 4.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2309.001 0 -2309.001 81.273706 Loop time of 9.53674e-07 on 1 procs for 0 steps with 654 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: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5351 ave 5351 max 5351 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: 86552 ave 86552 max 86552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86552 Ave neighs/atom = 132.343 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) = 4.667 | 4.667 | 4.667 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 -2309.001 -2309.001 23.101316 92.596407 3.6213179 81.273706 81.273706 194.67266 -591.4901 640.63856 2.3013678 154.52552 Loop time of 9.53674e-07 on 1 procs for 0 steps with 654 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: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5351 ave 5351 max 5351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43276 ave 43276 max 43276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86552 ave 86552 max 86552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86552 Ave neighs/atom = 132.343 Neighbor list builds = 0 Dangerous builds = 0 654 -2309.00101421483 eV 2.30136776990537 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00