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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -57.1491 0) to (28.5727 57.1491 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.15246 5.15246 3.65836 Created 490 atoms create_atoms CPU = 0.000198841 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.15246 5.15246 3.65836 Created 490 atoms create_atoms CPU = 0.000117064 secs 490 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 = 8 32 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 5 atoms, new total = 975 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 = 8 32 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) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3851.39 0 -3851.39 14023.765 252 0 -3902.6355 0 -3902.6355 -7816.8965 Loop time of 1.47574 on 1 procs for 252 steps with 975 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 = -3851.38995437 -3902.6317057 -3902.63551171 Force two-norm initial, final = 40.3248 0.180269 Force max component initial, final = 11.1377 0.0534378 Final line search alpha, max atom move = 1 0.0534378 Iterations, force evaluations = 252 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 97.16 Neigh | 0.011677 | 0.011677 | 0.011677 | 0.0 | 0.79 Comm | 0.019553 | 0.019553 | 0.019553 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01074 | | | 0.73 Nlocal: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 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: 136356 ave 136356 max 136356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136356 Ave neighs/atom = 139.852 Neighbor list builds = 3 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 : 252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 252 0 -3902.6355 0 -3902.6355 -7816.8965 11947.545 302 0 -3920.6905 0 -3920.6905 -19205.081 12047.841 Loop time of 0.190811 on 1 procs for 50 steps with 975 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 = -3902.63551171 -3920.68754243 -3920.69054269 Force two-norm initial, final = 538.44 4.74001 Force max component initial, final = 453.648 2.51801 Final line search alpha, max atom move = 0.000245612 0.000618453 Iterations, force evaluations = 50 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17675 | 0.17675 | 0.17675 | 0.0 | 92.63 Neigh | 0.0038459 | 0.0038459 | 0.0038459 | 0.0 | 2.02 Comm | 0.0023377 | 0.0023377 | 0.0023377 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00788 | | | 4.13 Nlocal: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7455 ave 7455 max 7455 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: 136900 ave 136900 max 136900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136900 Ave neighs/atom = 140.41 Neighbor list builds = 1 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 = 8 32 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) = 5.145 | 5.145 | 5.145 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3920.6905 0 -3920.6905 -19205.081 Loop time of 9.53674e-07 on 1 procs for 0 steps with 975 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: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7470 ave 7470 max 7470 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: 136838 ave 136838 max 136838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136838 Ave neighs/atom = 140.347 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) = 5.145 | 5.145 | 5.145 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 -3920.6905 -3920.6905 27.449515 114.29829 3.8400319 -19205.081 -19205.081 182.26381 -57446.022 -351.48489 2.2689605 434.37149 Loop time of 2.14577e-06 on 1 procs for 0 steps with 975 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 | | 2.146e-06 | | |100.00 Nlocal: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7470 ave 7470 max 7470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68419 ave 68419 max 68419 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136838 ave 136838 max 136838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136838 Ave neighs/atom = 140.347 Neighbor list builds = 0 Dangerous builds = 0 975 -3920.69054268652 eV 2.26896050981798 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01