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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0.0000000 -41.223841 0.0000000) to (20.609900 41.223841 4.0419339) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7561307 4.7561307 4.0419339 Created 209 atoms create_atoms CPU = 0.000 seconds 209 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7561307 4.7561307 4.0419339 Created 209 atoms create_atoms CPU = 0.000 seconds 209 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 = 7 28 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 10 atoms, new total = 408 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 = 7 28 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) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1363.9587 0 -1363.9587 -2448.0508 24 0 -1368.7581 0 -1368.7581 -7477.2072 Loop time of 0.134653 on 1 procs for 24 steps with 408 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1363.958693655 -1368.75789167112 -1368.75805322606 Force two-norm initial, final = 7.3483942 0.70621033 Force max component initial, final = 2.2816230 0.18006899 Final line search alpha, max atom move = 0.34484121 0.062095208 Iterations, force evaluations = 24 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1327 | 0.1327 | 0.1327 | 0.0 | 98.55 Neigh | 0.0008315 | 0.0008315 | 0.0008315 | 0.0 | 0.62 Comm | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005297 | | | 0.39 Nlocal: 408.000 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193.00 ave 2193 max 2193 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: 21766.0 ave 21766 max 21766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21766 Ave neighs/atom = 53.348039 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -1368.7581 0 -1368.7581 -7477.2072 6868.2096 35 0 -1369.0171 0 -1369.0171 324.69292 6797.2563 Loop time of 0.0474194 on 1 procs for 11 steps with 408 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 = -1368.75805322606 -1369.0162724928 -1369.01710130279 Force two-norm initial, final = 52.998900 5.6628856 Force max component initial, final = 45.767055 4.5564898 Final line search alpha, max atom move = 0.00020885885 0.00095166324 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046499 | 0.046499 | 0.046499 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001722 | 0.0001722 | 0.0001722 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007484 | | | 1.58 Nlocal: 408.000 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187.00 ave 2187 max 2187 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: 21798.0 ave 21798 max 21798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21798 Ave neighs/atom = 53.426471 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 = 7 28 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) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1369.0171 0 -1369.0171 324.69292 Loop time of 2.20002e-06 on 1 procs for 0 steps with 408 atoms 136.4% 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: 408.000 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187.00 ave 2187 max 2187 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: 21824.0 ave 21824 max 21824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21824 Ave neighs/atom = 53.490196 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) = 4.573 | 4.573 | 4.573 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 -1369.0171 -1369.0171 20.605412 82.447683 4.0010492 324.69292 324.69292 776.78266 1260.4394 -1063.1433 2.5514874 358.94404 Loop time of 2.40002e-06 on 1 procs for 0 steps with 408 atoms 125.0% 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: 408.000 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187.00 ave 2187 max 2187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10912.0 ave 10912 max 10912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21824.0 ave 21824 max 21824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21824 Ave neighs/atom = 53.490196 Neighbor list builds = 0 Dangerous builds = 0 408 -1369.01710130279 eV 2.5514874321238 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00