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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -47.59 0) to (33.6487 47.59 5.13137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26022 6.08663 5.13137 Created 691 atoms create_atoms CPU = 0.000594139 secs 691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26022 6.08663 5.13137 Created 691 atoms create_atoms CPU = 0.000442028 secs 691 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 26 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 1355 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5622.6834 0 -5622.6834 3548.6662 605 0 -5738.9835 0 -5738.9835 -36048.238 Loop time of 4.86488 on 1 procs for 605 steps with 1355 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5622.6833756 -5738.97819366 -5738.98347247 Force two-norm initial, final = 51.0246 0.316732 Force max component initial, final = 9.46891 0.112269 Final line search alpha, max atom move = 0.434491 0.04878 Iterations, force evaluations = 605 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.675 | 4.675 | 4.675 | 0.0 | 96.10 Neigh | 0.09967 | 0.09967 | 0.09967 | 0.0 | 2.05 Comm | 0.054305 | 0.054305 | 0.054305 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03591 | | | 0.74 Nlocal: 1355 ave 1355 max 1355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594 ave 7594 max 7594 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: 207902 ave 207902 max 207902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207902 Ave neighs/atom = 153.433 Neighbor list builds = 18 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 : 605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.484 | 5.484 | 5.484 Mbytes Step Temp E_pair E_mol TotEng Press Volume 605 0 -5738.9835 0 -5738.9835 -36048.238 16434.158 639 0 -5753.645 0 -5753.645 1486.2996 15991.664 Loop time of 0.168233 on 1 procs for 34 steps with 1355 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5738.98347247 -5753.64478966 -5753.64498846 Force two-norm initial, final = 855.028 3.06172 Force max component initial, final = 849.796 1.6725 Final line search alpha, max atom move = 0.000846871 0.00141639 Iterations, force evaluations = 34 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16073 | 0.16073 | 0.16073 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005897 | | | 3.51 Nlocal: 1355 ave 1355 max 1355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7623 ave 7623 max 7623 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: 208002 ave 208002 max 208002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208002 Ave neighs/atom = 153.507 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.623 | 5.623 | 5.623 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5753.645 0 -5753.645 1486.2996 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1355 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: 1355 ave 1355 max 1355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7812 ave 7812 max 7812 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: 216344 ave 216344 max 216344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216344 Ave neighs/atom = 159.663 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) = 5.623 | 5.623 | 5.623 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 -5753.645 -5753.645 33.851654 95.180059 4.9632688 1486.2996 1486.2996 -168.57594 4789.0053 -161.53052 2.2356744 4710.5435 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1355 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: 1355 ave 1355 max 1355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7812 ave 7812 max 7812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108172 ave 108172 max 108172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216344 ave 216344 max 216344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216344 Ave neighs/atom = 159.663 Neighbor list builds = 0 Dangerous builds = 0 1355 -5753.64466540111 eV 2.23567440610182 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05