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 -51.800848 0.0000000) to (25.898402 51.800848 4.0446508) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6850150 5.6850150 4.0446508 Created 329 atoms create_atoms CPU = 0.000 seconds 329 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6850150 5.6850150 4.0446508 Created 329 atoms create_atoms CPU = 0.000 seconds 329 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 ghost atom cutoff = 8 binsize = 4, bins = 7 26 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 652 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2168.5424 0 -2168.5424 6107.7107 70 0 -2185.6538 0 -2185.6538 -2269.4263 Loop time of 2.5634 on 1 procs for 70 steps with 652 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 = -2168.54237493115 -2185.65197772505 -2185.65377195659 Force two-norm initial, final = 15.614384 0.10457583 Force max component initial, final = 4.5634251 0.015921712 Final line search alpha, max atom move = 1.0000000 0.015921712 Iterations, force evaluations = 70 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5509 | 2.5509 | 2.5509 | 0.0 | 99.51 Neigh | 0.0067626 | 0.0067626 | 0.0067626 | 0.0 | 0.26 Comm | 0.0034172 | 0.0034172 | 0.0034172 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002272 | | | 0.09 Nlocal: 652.000 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818.00 ave 4818 max 4818 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: 87184.0 ave 87184 max 87184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87184 Ave neighs/atom = 133.71779 Neighbor list builds = 3 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -2185.6538 0 -2185.6538 -2269.4263 10852.277 73 0 -2185.6762 0 -2185.6762 -252.03333 10824.319 Loop time of 0.158263 on 1 procs for 3 steps with 652 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 = -2185.65377195659 -2185.67534811027 -2185.67623600037 Force two-norm initial, final = 22.022252 0.10977873 Force max component initial, final = 18.331686 0.020435396 Final line search alpha, max atom move = 0.00043095017 8.8066375e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15753 | 0.15753 | 0.15753 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001869 | 0.0001869 | 0.0001869 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005501 | | | 0.35 Nlocal: 652.000 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826.00 ave 4826 max 4826 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: 87094.0 ave 87094 max 87094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87094 Ave neighs/atom = 133.57975 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2185.6762 0 -2185.6762 -252.03333 Loop time of 2.20002e-06 on 1 procs for 0 steps with 652 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 652.000 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826.00 ave 4826 max 4826 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: 87098.0 ave 87098 max 87098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87098 Ave neighs/atom = 133.58589 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) = 4.664 | 4.664 | 4.664 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 -2185.6762 -2185.6762 25.888173 103.6017 4.0358247 -252.03333 -252.03333 -1.2595107 -755.48979 0.64931574 2.5566705 179.82276 Loop time of 2.30002e-06 on 1 procs for 0 steps with 652 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: 652.000 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826.00 ave 4826 max 4826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43549.0 ave 43549 max 43549 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87098.0 ave 87098 max 87098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87098 Ave neighs/atom = 133.58589 Neighbor list builds = 0 Dangerous builds = 0 652 -2185.67623600037 eV 2.55667053278782 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02