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 -38.0225 0) to (26.8834 38.0225 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97408 4.92837 5.17371 Created 439 atoms create_atoms CPU = 0.000359058 secs 439 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97408 4.92837 5.17371 Created 439 atoms create_atoms CPU = 0.000200987 secs 439 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 21 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 23 atoms, new total = 855 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 21 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) = 4.967 | 4.967 | 4.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3377.4772 0 -3377.4772 2361.0572 349 0 -3439.5946 0 -3439.5946 -61789.108 Loop time of 1.87695 on 1 procs for 349 steps with 855 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 = -3377.47715617 -3439.59134742 -3439.59456452 Force two-norm initial, final = 27.6968 0.193289 Force max component initial, final = 6.77884 0.0496722 Final line search alpha, max atom move = 1 0.0496722 Iterations, force evaluations = 349 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8222 | 1.8222 | 1.8222 | 0.0 | 97.08 Neigh | 0.016874 | 0.016874 | 0.016874 | 0.0 | 0.90 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0151 | | | 0.80 Nlocal: 855 ave 855 max 855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5134 ave 5134 max 5134 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: 115876 ave 115876 max 115876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115876 Ave neighs/atom = 135.527 Neighbor list builds = 5 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 : 349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press Volume 349 0 -3439.5946 0 -3439.5946 -61789.108 10576.855 382 0 -3452.1785 0 -3452.1785 -153.98513 10064.35 Loop time of 0.121306 on 1 procs for 33 steps with 855 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3439.59456452 -3452.17587308 -3452.17852968 Force two-norm initial, final = 658.118 2.25167 Force max component initial, final = 474.834 0.730192 Final line search alpha, max atom move = 0.000130576 9.53453e-05 Iterations, force evaluations = 33 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11549 | 0.11549 | 0.11549 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004568 | | | 3.77 Nlocal: 855 ave 855 max 855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5142 ave 5142 max 5142 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: 115644 ave 115644 max 115644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115644 Ave neighs/atom = 135.256 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3452.1785 0 -3452.1785 -153.98513 Loop time of 2.14577e-06 on 1 procs for 0 steps with 855 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: 855 ave 855 max 855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5313 ave 5313 max 5313 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: 121112 ave 121112 max 121112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121112 Ave neighs/atom = 141.651 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) = 5.107 | 5.107 | 5.107 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 -3452.1785 -3452.1785 26.363233 76.045001 5.0201465 -153.98513 -153.98513 9.5775708 -358.74154 -112.79142 2.2732614 2452.5077 Loop time of 9.53674e-07 on 1 procs for 0 steps with 855 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: 855 ave 855 max 855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5313 ave 5313 max 5313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60556 ave 60556 max 60556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121112 ave 121112 max 121112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121112 Ave neighs/atom = 141.651 Neighbor list builds = 0 Dangerous builds = 0 855 -3452.17852967667 eV 2.27326141503306 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02