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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -47.2526 0) to (16.7049 47.2526 5.72972) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.87848 6.94831 5.72972 Created 274 atoms create_atoms CPU = 0.000319004 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.87848 6.94831 5.72972 Created 274 atoms create_atoms CPU = 0.000188828 secs 274 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 5 24 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1782.5839 0 -1782.5839 17191.312 59 0 -1808.9986 0 -1808.9986 321.73243 Loop time of 0.175254 on 1 procs for 59 steps with 540 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1782.58387568 -1808.99725037 -1808.99861176 Force two-norm initial, final = 59.592 0.119905 Force max component initial, final = 24.771 0.0247083 Final line search alpha, max atom move = 1 0.0247083 Iterations, force evaluations = 59 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16892 | 0.16892 | 0.16892 | 0.0 | 96.39 Neigh | 0.0021081 | 0.0021081 | 0.0021081 | 0.0 | 1.20 Comm | 0.0026333 | 0.0026333 | 0.0026333 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00159 | | | 0.91 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 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: 71580 ave 71580 max 71580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71580 Ave neighs/atom = 132.556 Neighbor list builds = 1 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -1808.9986 0 -1808.9986 321.73243 9045.4907 60 0 -1808.9996 0 -1808.9996 -109.52942 9049.4264 Loop time of 0.00610304 on 1 procs for 1 steps with 540 atoms 163.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1808.99861176 -1808.99861176 -1808.99961007 Force two-norm initial, final = 4.70717 1.31042 Force max component initial, final = 4.70458 1.30492 Final line search alpha, max atom move = 0.000212559 0.000277372 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.005794 | 0.005794 | 0.005794 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002244 | | | 3.68 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032 ave 4032 max 4032 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: 71584 ave 71584 max 71584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71584 Ave neighs/atom = 132.563 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 4.656 | 4.656 | 4.656 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1808.9996 0 -1808.9996 -109.52942 Loop time of 1.90735e-06 on 1 procs for 0 steps with 540 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 | | 1.907e-06 | | |100.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032 ave 4032 max 4032 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: 71584 ave 71584 max 71584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71584 Ave neighs/atom = 132.563 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) = 4.656 | 4.656 | 4.656 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 -1808.9996 -1808.9996 16.705022 94.505123 5.7321645 -109.52942 -109.52942 -231.03447 -98.641466 1.0876651 2.7241888 394.56428 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032 ave 4032 max 4032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35792 ave 35792 max 35792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71584 ave 71584 max 71584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71584 Ave neighs/atom = 132.563 Neighbor list builds = 0 Dangerous builds = 0 540 -1808.99961006629 eV 2.7241888279347 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00