LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -61.590982 0.0000000) to (30.793689 61.590982 3.6041287) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6401449 4.6401449 3.6041287 Created 586 atoms create_atoms CPU = 0.006 seconds 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6401449 4.6401449 3.6041287 Created 586 atoms create_atoms CPU = 0.000 seconds 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 38 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1156 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.027 | 5.027 | 5.027 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4762.7342 0 -4762.7342 8947.1527 92 0 -4811.2983 0 -4811.2983 -11964.48 Loop time of 4.95543 on 1 procs for 92 steps with 1156 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4762.73415431629 -4811.29416324582 -4811.29830198968 Force two-norm initial, final = 94.647373 0.24635739 Force max component initial, final = 27.768024 0.058995086 Final line search alpha, max atom move = 1.0000000 0.058995086 Iterations, force evaluations = 92 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9397 | 4.9397 | 4.9397 | 0.0 | 99.68 Neigh | 0.0025776 | 0.0025776 | 0.0025776 | 0.0 | 0.05 Comm | 0.0077148 | 0.0077148 | 0.0077148 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005484 | | | 0.11 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029.00 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99536.0 ave 99536 max 99536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99536 Ave neighs/atom = 86.103806 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -4811.2983 0 -4811.2983 -11964.48 13671.278 277 0 -4855.634 0 -4855.634 -10584.613 13620.44 Loop time of 4.98256 on 1 procs for 185 steps with 1156 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4811.29830198966 -4855.62961084457 -4855.63400050828 Force two-norm initial, final = 516.40553 12.968906 Force max component initial, final = 377.80190 11.067014 Final line search alpha, max atom move = 0.00016064323 0.0017778409 Iterations, force evaluations = 185 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9351 | 4.9351 | 4.9351 | 0.0 | 99.05 Neigh | 0.0061793 | 0.0061793 | 0.0061793 | 0.0 | 0.12 Comm | 0.0089166 | 0.0089166 | 0.0089166 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03235 | | | 0.65 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248.00 ave 6248 max 6248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109548.0 ave 109548 max 109548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109548 Ave neighs/atom = 94.764706 Neighbor list builds = 2 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.164 | 5.164 | 5.164 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4855.634 0 -4855.634 -10584.613 Loop time of 2.50002e-06 on 1 procs for 0 steps with 1156 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6260.00 ave 6260 max 6260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111464.0 ave 111464 max 111464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111464 Ave neighs/atom = 96.422145 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) = 5.164 | 5.164 | 5.164 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 -4855.634 -4855.634 28.655939 123.18196 3.8585966 -10584.613 -10584.613 1211.4419 -32908.775 -56.506964 2.2892469 775.98398 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1156 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6260.00 ave 6260 max 6260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55732.0 ave 55732 max 55732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111464.0 ave 111464 max 111464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111464 Ave neighs/atom = 96.422145 Neighbor list builds = 0 Dangerous builds = 0 1156 -4855.63400050828 eV 2.28924686666902 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10