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 = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -46.3415 0) to (32.7658 46.3415 5.14865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.06774 6.2928 5.14865 Created 650 atoms create_atoms CPU = 0.000682116 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.06774 6.2928 5.14865 Created 650 atoms create_atoms CPU = 0.000574112 secs 650 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 7 20 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1288 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 = 7 20 2 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) = 6.293 | 6.293 | 6.293 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4186.5051 0 -4186.5051 4998.269 68 0 -4210.2089 0 -4210.2089 -4466.7184 Loop time of 2.03522 on 1 procs for 68 steps with 1288 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 = -4186.50512902 -4210.20514523 -4210.20885115 Force two-norm initial, final = 37.8726 0.158644 Force max component initial, final = 12.8004 0.010347 Final line search alpha, max atom move = 1 0.010347 Iterations, force evaluations = 68 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0193 | 2.0193 | 2.0193 | 0.0 | 99.22 Neigh | 0.007422 | 0.007422 | 0.007422 | 0.0 | 0.36 Comm | 0.0056267 | 0.0056267 | 0.0056267 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002919 | | | 0.14 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10406 ave 10406 max 10406 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: 409056 ave 409056 max 409056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409056 Ave neighs/atom = 317.59 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.293 | 6.293 | 6.293 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -4210.2089 0 -4210.2089 -4466.7184 15635.598 70 0 -4210.2378 0 -4210.2378 -1793.888 15606.791 Loop time of 0.0709319 on 1 procs for 2 steps with 1288 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 = -4210.20885115 -4210.23585198 -4210.2378265 Force two-norm initial, final = 41.9666 3.4305 Force max component initial, final = 36.2416 3.15105 Final line search alpha, max atom move = 0.000138989 0.000437961 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070275 | 0.070275 | 0.070275 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004718 | | | 0.67 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10406 ave 10406 max 10406 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: 408992 ave 408992 max 408992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408992 Ave neighs/atom = 317.54 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 = 7 20 2 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) = 6.431 | 6.431 | 6.431 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4210.2378 0 -4210.2378 -1793.888 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1288 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10406 ave 10406 max 10406 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: 409032 ave 409032 max 409032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409032 Ave neighs/atom = 317.571 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) = 6.431 | 6.431 | 6.431 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 -4210.2378 -4210.2378 32.753237 92.682999 5.1411386 -1793.888 -1793.888 323.35964 -5843.0515 138.02773 2.3432692 493.36895 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 atoms 209.7% 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10406 ave 10406 max 10406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204516 ave 204516 max 204516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 409032 ave 409032 max 409032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409032 Ave neighs/atom = 317.571 Neighbor list builds = 0 Dangerous builds = 0 1288 -4210.23782649914 eV 2.3432692237057 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02