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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -80.084044 0.0000000) to (49.038785 80.084044 9.9073306) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6711520 5.7200000 6.6048871 Created 2357 atoms create_atoms CPU = 0.002 seconds 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6711520 5.7200000 6.6048871 Created 2357 atoms create_atoms CPU = 0.002 seconds 2357 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 15 48 3 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 52 atoms, new total = 4662 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 15 48 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.289 | 6.289 | 6.289 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15588.109 0 -15588.109 -99.675976 82 0 -15627.438 0 -15627.438 -3859.5758 Loop time of 9.61656 on 1 procs for 82 steps with 4662 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15588.1092459922 -15627.4249440615 -15627.4381578353 Force two-norm initial, final = 31.001260 0.30778387 Force max component initial, final = 5.2663760 0.088616022 Final line search alpha, max atom move = 1.0000000 0.088616022 Iterations, force evaluations = 82 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5726 | 9.5726 | 9.5726 | 0.0 | 99.54 Neigh | 0.021735 | 0.021735 | 0.021735 | 0.0 | 0.23 Comm | 0.0096216 | 0.0096216 | 0.0096216 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01257 | | | 0.13 Nlocal: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10864.0 ave 10864 max 10864 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: 361860.0 ave 361860 max 361860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361860 Ave neighs/atom = 77.619048 Neighbor list builds = 2 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.289 | 6.289 | 6.289 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -15627.438 0 -15627.438 -3859.5758 77816.617 85 0 -15627.832 0 -15627.832 -508.85596 77482.219 Loop time of 0.352376 on 1 procs for 3 steps with 4662 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15627.4381578354 -15627.829664989 -15627.8319285109 Force two-norm initial, final = 258.09910 1.2260304 Force max component initial, final = 182.92623 0.85725503 Final line search alpha, max atom move = 6.6839583e-05 5.7298569e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35063 | 0.35063 | 0.35063 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002997 | 0.0002997 | 0.0002997 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001447 | | | 0.41 Nlocal: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10681.0 ave 10681 max 10681 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: 361920.0 ave 361920 max 361920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361920 Ave neighs/atom = 77.631918 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 15 48 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.426 | 6.426 | 6.426 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15627.832 0 -15627.832 -508.85596 Loop time of 2.10002e-06 on 1 procs for 0 steps with 4662 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10722.0 ave 10722 max 10722 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: 361936.0 ave 361936 max 361936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361936 Ave neighs/atom = 77.635350 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) = 6.426 | 6.426 | 6.426 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 -15627.832 -15627.832 48.932117 160.16809 9.8862606 -508.85596 -508.85596 -16.637456 -1527.619 17.688612 2.5165163 2163.1106 Loop time of 2.59999e-06 on 1 procs for 0 steps with 4662 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10722.0 ave 10722 max 10722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180968.0 ave 180968 max 180968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361936.0 ave 361936 max 361936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361936 Ave neighs/atom = 77.635350 Neighbor list builds = 0 Dangerous builds = 0 4662 -15627.8319285109 eV 2.51651625378105 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10