LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -69.2105 0) to (34.6032 69.2105 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21418 5.21418 4.05 Created 586 atoms create_atoms CPU = 0.00022006 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.21418 5.21418 4.05 Created 586 atoms create_atoms CPU = 0.000102997 secs 586 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 32 1 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1154 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.452 | 5.452 | 5.452 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3862.7067 0 -3862.7067 -2855.6172 225 0 -3867.9869 0 -3867.9869 -5526.6524 Loop time of 2.10724 on 1 procs for 225 steps with 1154 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3862.70665618 -3867.98693088 -3867.98693088 Force two-norm initial, final = 5.32856 2.07519e-05 Force max component initial, final = 1.46133 1.70572e-06 Final line search alpha, max atom move = 1 1.70572e-06 Iterations, force evaluations = 225 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0677 | 2.0677 | 2.0677 | 0.0 | 98.12 Neigh | 0.005141 | 0.005141 | 0.005141 | 0.0 | 0.24 Comm | 0.02266 | 0.02266 | 0.02266 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01178 | | | 0.56 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8898 ave 8898 max 8898 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: 200572 ave 200572 max 200572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200572 Ave neighs/atom = 173.806 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 : 225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step Temp E_pair E_mol TotEng Press Volume 225 0 -3867.9869 0 -3867.9869 -5526.6524 19398.732 1225 0 -3868.1703 0 -3868.1703 -1235.9249 19287.387 Loop time of 9.77987 on 1 procs for 1000 steps with 1154 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3867.98693088 -3868.17033847 -3868.17034242 Force two-norm initial, final = 85.1519 0.141853 Force max component initial, final = 63.7695 0.134162 Final line search alpha, max atom move = 0.0123799 0.00166091 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3682 | 9.3682 | 9.3682 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095813 | 0.095813 | 0.095813 | 0.0 | 0.98 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3158 | | | 3.23 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9144 ave 9144 max 9144 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: 200764 ave 200764 max 200764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200764 Ave neighs/atom = 173.972 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.595 | 5.595 | 5.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3868.1703 0 -3868.1703 -1235.9249 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1154 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: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9183 ave 9183 max 9183 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: 200896 ave 200896 max 200896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200896 Ave neighs/atom = 174.087 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.595 | 5.595 | 5.595 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 -3868.1703 -3868.1703 34.52744 138.42096 4.0355912 -1235.9249 -1235.9249 0.87356511 -3697.5432 -11.105035 2.5348905 588.46326 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1154 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: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9183 ave 9183 max 9183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100448 ave 100448 max 100448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200896 ave 200896 max 200896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200896 Ave neighs/atom = 174.087 Neighbor list builds = 0 Dangerous builds = 0 1154 -3861.15469797793 eV 2.53489053035526 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11