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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -49.9336 0) to (11.7686 49.9336 5.01816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.34938 6.05213 5.01816 Created 265 atoms create_atoms CPU = 0.000608921 secs 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.34938 6.05213 5.01816 Created 265 atoms create_atoms CPU = 0.00049305 secs 265 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 = 3 25 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 = 524 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 25 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) = 4.935 | 4.935 | 4.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2096.7274 0 -2096.7274 12080.899 53 0 -2113.8751 0 -2113.8751 -2976.7775 Loop time of 0.274116 on 1 procs for 53 steps with 524 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 = -2096.72736326 -2113.87304093 -2113.87514602 Force two-norm initial, final = 44.3957 0.184002 Force max component initial, final = 11.985 0.0406536 Final line search alpha, max atom move = 1 0.0406536 Iterations, force evaluations = 53 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26602 | 0.26602 | 0.26602 | 0.0 | 97.05 Neigh | 0.0031252 | 0.0031252 | 0.0031252 | 0.0 | 1.14 Comm | 0.0033514 | 0.0033514 | 0.0033514 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001623 | | | 0.59 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5212 ave 5212 max 5212 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: 102936 ave 102936 max 102936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102936 Ave neighs/atom = 196.443 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.935 | 4.935 | 4.935 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -2113.8751 0 -2113.8751 -2976.7775 5897.84 55 0 -2113.8977 0 -2113.8977 2070.1343 5885.6381 Loop time of 0.011421 on 1 procs for 2 steps with 524 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 = -2113.87514602 -2113.89570295 -2113.89768341 Force two-norm initial, final = 29.3997 3.71617 Force max component initial, final = 25.6558 3.71019 Final line search alpha, max atom move = 0.000133977 0.000497082 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010946 | 0.010946 | 0.010946 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000345 | | | 3.02 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5212 ave 5212 max 5212 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: 102928 ave 102928 max 102928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102928 Ave neighs/atom = 196.427 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 = 3 25 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) = 5.072 | 5.072 | 5.072 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2113.8977 0 -2113.8977 2070.1343 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5212 ave 5212 max 5212 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: 103024 ave 103024 max 103024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103024 Ave neighs/atom = 196.611 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) = 5.072 | 5.072 | 5.072 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 -2113.8977 -2113.8977 11.762223 99.867195 5.0105025 2070.1343 2070.1343 1009.432 5181.4684 19.502582 2.3032823 255.57406 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5212 ave 5212 max 5212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51512 ave 51512 max 51512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103024 ave 103024 max 103024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103024 Ave neighs/atom = 196.611 Neighbor list builds = 0 Dangerous builds = 0 524 -2113.8976834125 eV 2.30328233429669 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00