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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -43.4304 0) to (21.7132 43.4304 4.03204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24111 5.24111 4.03204 Created 233 atoms create_atoms CPU = 0.000209808 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24111 5.24111 4.03204 Created 233 atoms create_atoms CPU = 8.01086e-05 secs 233 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 6 21 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 458 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1518.6952 0 -1518.6952 6124.0996 222 0 -1532.3279 0 -1532.3279 -1976.0895 Loop time of 0.777883 on 1 procs for 222 steps with 458 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1518.69516267 -1532.32787759 -1532.32787759 Force two-norm initial, final = 25.2814 1.06339e-05 Force max component initial, final = 7.74418 3.52338e-06 Final line search alpha, max atom move = 1 3.52338e-06 Iterations, force evaluations = 222 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76043 | 0.76043 | 0.76043 | 0.0 | 97.76 Neigh | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.23 Comm | 0.01048 | 0.01048 | 0.01048 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0052 | | | 0.67 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4512 ave 4512 max 4512 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: 78716 ave 78716 max 78716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78716 Ave neighs/atom = 171.869 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 : 222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press Volume 222 0 -1532.3279 0 -1532.3279 -1976.0895 7604.5274 1222 0 -1532.342 0 -1532.342 46.693868 7585.4063 Loop time of 3.77619 on 1 procs for 1000 steps with 458 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1532.32787759 -1532.34200174 -1532.34200174 Force two-norm initial, final = 15.3695 0.00030118 Force max component initial, final = 11.9918 0.000287062 Final line search alpha, max atom move = 1 0.000287062 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5798 | 3.5798 | 3.5798 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046402 | 0.046402 | 0.046402 | 0.0 | 1.23 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.15 | | | 3.97 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 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: 79008 ave 79008 max 79008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79008 Ave neighs/atom = 172.507 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 5 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 4.638 | 4.638 | 4.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1532.342 0 -1532.342 46.693868 Loop time of 1.19209e-06 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4487 ave 4487 max 4487 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: 79044 ave 79044 max 79044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79044 Ave neighs/atom = 172.585 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) = 4.638 | 4.638 | 4.638 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 -1532.342 -1532.342 21.677244 86.860825 4.0285693 46.693868 46.693868 0.014828583 140.0062 0.060580536 2.4968495 444.78985 Loop time of 9.53674e-07 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4487 ave 4487 max 4487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39522 ave 39522 max 39522 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79044 ave 79044 max 79044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79044 Ave neighs/atom = 172.585 Neighbor list builds = 0 Dangerous builds = 0 458 -1532.34200174075 eV 2.49684954723122 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04