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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -52.9049 0) to (32.3951 52.9049 9.76748) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89001 6.01147 6.51166 Created 1065 atoms create_atoms CPU = 0.000514984 secs 1065 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89001 6.01147 6.51166 Created 1065 atoms create_atoms CPU = 0.000380993 secs 1065 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 ghost atom cutoff = 8 binsize = 4, bins = 9 27 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 41 atoms, new total = 2089 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 ghost atom cutoff = 8 binsize = 4, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.562 | 5.562 | 5.562 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7017.5666 0 -7017.5666 2376.1501 44 0 -7066.0574 0 -7066.0574 -8356.4939 Loop time of 0.422036 on 1 procs for 44 steps with 2089 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7017.5666225 -7066.05136306 -7066.05736775 Force two-norm initial, final = 30.9456 0.211418 Force max component initial, final = 3.3182 0.0544899 Final line search alpha, max atom move = 1 0.0544899 Iterations, force evaluations = 44 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39983 | 0.39983 | 0.39983 | 0.0 | 94.74 Neigh | 0.01517 | 0.01517 | 0.01517 | 0.0 | 3.59 Comm | 0.0034649 | 0.0034649 | 0.0034649 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003576 | | | 0.85 Nlocal: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7372 ave 7372 max 7372 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: 286476 ave 286476 max 286476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286476 Ave neighs/atom = 137.135 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -7066.0574 0 -7066.0574 -8356.4939 33480.187 49 0 -7066.6396 0 -7066.6396 -1513.1759 33230.548 Loop time of 0.0429611 on 1 procs for 5 steps with 2089 atoms 116.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7066.05736775 -7066.63793091 -7066.6395975 Force two-norm initial, final = 220.678 4.21065 Force max component initial, final = 165.106 3.96472 Final line search alpha, max atom move = 0.000128774 0.000510555 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041236 | 0.041236 | 0.041236 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001393 | | | 3.24 Nlocal: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7372 ave 7372 max 7372 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: 286444 ave 286444 max 286444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286444 Ave neighs/atom = 137.12 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 ghost atom cutoff = 8 binsize = 4, bins = 9 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.702 | 5.702 | 5.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7066.6396 0 -7066.6396 -1513.1759 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2089 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 | | 1.192e-06 | | |100.00 Nlocal: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7405 ave 7405 max 7405 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: 288946 ave 288946 max 288946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288946 Ave neighs/atom = 138.318 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) = 5.702 | 5.702 | 5.702 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 -7066.6396 -7066.6396 32.253205 105.80986 9.7372987 -1513.1759 -1513.1759 66.813938 -4796.9059 190.56422 2.550267 746.93003 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2089 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: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7405 ave 7405 max 7405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144473 ave 144473 max 144473 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288946 ave 288946 max 288946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288946 Ave neighs/atom = 138.318 Neighbor list builds = 0 Dangerous builds = 0 2089 -3285.54959750441 eV 2.55026696547806 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00