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 = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -68.9251 0) to (34.4605 68.9251 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.19269 5.19269 4.0333 Created 586 atoms create_atoms CPU = 0.000213146 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.19269 5.19269 4.0333 Created 586 atoms create_atoms CPU = 0.000123978 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 33 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 8.5 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.068 | 5.068 | 5.068 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3872.0948 0 -3872.0948 -1412.4532 372 0 -3878.5699 0 -3878.5699 -5109.7615 Loop time of 3.18174 on 1 procs for 372 steps with 1154 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3872.09478641 -3878.56990698 -3878.56990698 Force two-norm initial, final = 10.9467 2.00353e-08 Force max component initial, final = 3.17706 3.03741e-09 Final line search alpha, max atom move = 1 3.03741e-09 Iterations, force evaluations = 372 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1226 | 3.1226 | 3.1226 | 0.0 | 98.14 Neigh | 0.0045118 | 0.0045118 | 0.0045118 | 0.0 | 0.14 Comm | 0.035725 | 0.035725 | 0.035725 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0189 | | | 0.59 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8618 ave 8618 max 8618 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: 163116 ave 163116 max 163116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163116 Ave neighs/atom = 141.348 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 : 372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.071 | 5.071 | 5.071 Mbytes Step Temp E_pair E_mol TotEng Press Volume 372 0 -3878.5699 0 -3878.5699 -5109.7615 19159.777 1372 0 -3878.7194 0 -3878.7194 -954.68343 19058.828 Loop time of 9.32386 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 = -3878.56990698 -3878.71935953 -3878.71935953 Force two-norm initial, final = 79.2007 0.00433262 Force max component initial, final = 57.8977 0.00291312 Final line search alpha, max atom move = 0.808604 0.00235556 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9152 | 8.9152 | 8.9152 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094671 | 0.094671 | 0.094671 | 0.0 | 1.02 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.314 | | | 3.37 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8870 ave 8870 max 8870 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: 162616 ave 162616 max 162616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162616 Ave neighs/atom = 140.915 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.21 | 5.21 | 5.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3878.7194 0 -3878.7194 -954.68343 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: 8897 ave 8897 max 8897 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: 163656 ave 163656 max 163656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163656 Ave neighs/atom = 141.816 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) = 5.21 | 5.21 | 5.21 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 -3878.7194 -3878.7194 34.380566 137.85025 4.0213846 -954.68343 -954.68343 0.14251698 -2864.437 0.24416758 2.5621374 612.88566 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: 8897 ave 8897 max 8897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81828 ave 81828 max 81828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163656 ave 163656 max 163656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163656 Ave neighs/atom = 141.816 Neighbor list builds = 0 Dangerous builds = 0 1154 -3878.71935952793 eV 2.56213743415729 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12