LAMMPS (19 Mar 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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -39.3664 0) to (13.1209 39.3664 3.63909) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04651 5.04651 3.63909 Created 157 atoms create_atoms CPU = 0.000292063 secs 157 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04651 5.04651 3.63909 Created 157 atoms create_atoms CPU = 0.000156164 secs 157 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 3 17 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 308 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -999.25282 0 -999.25282 -470.09218 75 0 -1006.2784 0 -1006.2784 -11188.738 Loop time of 0.414658 on 1 procs for 75 steps with 308 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -999.252819408 -1006.27769081 -1006.27841079 Force two-norm initial, final = 11.8577 0.0610474 Force max component initial, final = 2.9434 0.00683485 Final line search alpha, max atom move = 1 0.00683485 Iterations, force evaluations = 75 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40552 | 0.40552 | 0.40552 | 0.0 | 97.80 Neigh | 0.002425 | 0.002425 | 0.002425 | 0.0 | 0.58 Comm | 0.0050809 | 0.0050809 | 0.0050809 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001631 | | | 0.39 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368 ave 5368 max 5368 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: 97384 ave 97384 max 97384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97384 Ave neighs/atom = 316.182 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -1006.2784 0 -1006.2784 -11188.738 3759.3453 81 0 -1006.3604 0 -1006.3604 -1633.6634 3735.1561 Loop time of 0.0267692 on 1 procs for 6 steps with 308 atoms 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1006.27841079 -1006.36026403 -1006.36037984 Force two-norm initial, final = 34.6191 0.708045 Force max component initial, final = 26.1595 0.70187 Final line search alpha, max atom move = 0.000982886 0.000689858 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02579 | 0.02579 | 0.02579 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007193 | | | 2.69 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362 ave 5362 max 5362 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: 97412 ave 97412 max 97412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97412 Ave neighs/atom = 316.273 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 3 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 4.628 | 4.628 | 4.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1006.3604 0 -1006.3604 -1633.6634 Loop time of 9.53674e-07 on 1 procs for 0 steps with 308 atoms 314.6% 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362 ave 5362 max 5362 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: 97450 ave 97450 max 97450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97450 Ave neighs/atom = 316.396 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) = 4.628 | 4.628 | 4.628 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 -1006.3604 -1006.3604 13.102108 78.732776 3.6208623 -1633.6634 -1633.6634 300.63189 -5199.9015 -1.7205382 2.2938052 160.61084 Loop time of 9.53674e-07 on 1 procs for 0 steps with 308 atoms 314.6% 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48725 ave 48725 max 48725 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97450 ave 97450 max 97450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97450 Ave neighs/atom = 316.396 Neighbor list builds = 0 Dangerous builds = 0 308 -1006.36037984283 eV 2.29380519378453 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00