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 = 4.0499858 4.0499858 4.0499858 Created orthogonal box = (0.0000000 -69.210238 0.0000000) to (34.603094 69.210238 4.0499858) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2141649 5.2141649 4.0499858 Created 585 atoms create_atoms CPU = 0.001 seconds 585 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2141649 5.2141649 4.0499858 Created 585 atoms create_atoms CPU = 0.000 seconds 585 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 ghost atom cutoff = 6 binsize = 3, bins = 12 47 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 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 ghost atom cutoff = 6 binsize = 3, bins = 12 47 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.611 | 4.611 | 4.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3856.0357 0 -3856.0357 872.94089 36 0 -3865.707 0 -3865.707 -2475.8861 Loop time of 0.886936 on 1 procs for 36 steps with 1156 atoms 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3856.03573958192 -3865.70562339387 -3865.7070493446 Force two-norm initial, final = 9.6607334 0.81243030 Force max component initial, final = 2.4518967 0.23917890 Final line search alpha, max atom move = 0.49691742 0.11885216 Iterations, force evaluations = 36 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84948 | 0.84948 | 0.84948 | 0.0 | 95.78 Neigh | 0.03292 | 0.03292 | 0.03292 | 0.0 | 3.71 Comm | 0.002379 | 0.002379 | 0.002379 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002158 | | | 0.24 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746.00 ave 4746 max 4746 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: 61910.0 ave 61910 max 61910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61910 Ave neighs/atom = 53.555363 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -3865.707 0 -3865.707 -2475.8861 19398.528 41 0 -3865.8092 0 -3865.8092 544.00747 19308.435 Loop time of 0.0667707 on 1 procs for 5 steps with 1156 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 = -3865.70704934461 -3865.80885387341 -3865.80918004439 Force two-norm initial, final = 56.406707 1.0785695 Force max component initial, final = 45.676068 0.58994331 Final line search alpha, max atom move = 0.00034178727 0.00020163511 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065775 | 0.065775 | 0.065775 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001926 | 0.0001926 | 0.0001926 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008027 | | | 1.20 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739.00 ave 4739 max 4739 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: 61912.0 ave 61912 max 61912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61912 Ave neighs/atom = 53.557093 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 ghost atom cutoff = 6 binsize = 3, bins = 12 47 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.749 | 4.749 | 4.749 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3865.8092 0 -3865.8092 544.00747 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1156 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: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739.00 ave 4739 max 4739 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: 61912.0 ave 61912 max 61912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61912 Ave neighs/atom = 53.557093 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) = 4.749 | 4.749 | 4.749 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 -3865.8092 -3865.8092 34.580934 138.42048 4.0337598 544.00747 544.00747 48.921001 1572.3282 10.773246 2.536026 373.32728 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1156 atoms 250.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 1156.00 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739.00 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30956.0 ave 30956 max 30956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61912.0 ave 61912 max 61912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61912 Ave neighs/atom = 53.557093 Neighbor list builds = 0 Dangerous builds = 0 1156 -3865.80918004439 eV 2.536026018866 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01