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 -52.894717 0.0000000) to (24.932902 52.894717 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2490320 6.4953457 5.7200000 Created 459 atoms create_atoms CPU = 0.001 seconds 459 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2490320 6.4953457 5.7200000 Created 459 atoms create_atoms CPU = 0.001 seconds 459 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 27 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 14 atoms, new total = 904 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 27 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) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3015.4141 0 -3015.4141 2285.0466 45 0 -3027.7881 0 -3027.7881 -2779.5666 Loop time of 2.33007 on 1 procs for 45 steps with 904 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.41409177704 -3027.78537304554 -3027.78812137031 Force two-norm initial, final = 15.796482 0.13031316 Force max component initial, final = 2.8889878 0.019760404 Final line search alpha, max atom move = 1.0000000 0.019760404 Iterations, force evaluations = 45 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3226 | 2.3226 | 2.3226 | 0.0 | 99.68 Neigh | 0.0026171 | 0.0026171 | 0.0026171 | 0.0 | 0.11 Comm | 0.0029098 | 0.0029098 | 0.0029098 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001957 | | | 0.08 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512.00 ave 5512 max 5512 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: 120080.0 ave 120080 max 120080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120080 Ave neighs/atom = 132.83186 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -3027.7881 0 -3027.7881 -2779.5666 15087.287 48 0 -3027.8182 0 -3027.8182 -798.58999 15049.087 Loop time of 0.215572 on 1 procs for 3 steps with 904 atoms 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.78812137031 -3027.81748312479 -3027.81819950101 Force two-norm initial, final = 30.687753 0.13869208 Force max component initial, final = 25.453791 0.020697157 Final line search alpha, max atom move = 0.00041882891 8.6685676e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21464 | 0.21464 | 0.21464 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002107 | 0.0002107 | 0.0002107 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007196 | | | 0.33 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5504.00 ave 5504 max 5504 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: 120204.0 ave 120204 max 120204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120204 Ave neighs/atom = 132.96903 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 27 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) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3027.8182 0 -3027.8182 -798.58999 Loop time of 1.9999e-06 on 1 procs for 0 steps with 904 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5504.00 ave 5504 max 5504 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: 120216.0 ave 120216 max 120216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120216 Ave neighs/atom = 132.98230 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) = 5.126 | 5.126 | 5.126 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 -3027.8182 -3027.8182 24.919375 105.78943 5.7086143 -798.58999 -798.58999 -1.0095223 -2394.6929 -0.067583065 2.594621 682.64306 Loop time of 2.50002e-06 on 1 procs for 0 steps with 904 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5504.00 ave 5504 max 5504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60108.0 ave 60108 max 60108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120216.0 ave 120216 max 120216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120216 Ave neighs/atom = 132.98230 Neighbor list builds = 0 Dangerous builds = 0 904 -3027.81819950101 eV 2.59462101891405 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02