LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1701217 3.1701217 3.1701217 Created orthogonal box = (0.0000000 -39.083885 0.0000000) to (13.818240 39.083885 4.4832290) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0909305 4.1140931 4.4832290 Created 152 atoms using lattice units in orthogonal box = (0.0000000 -39.083885 0.0000000) to (13.818240 39.083885 4.4832290) create_atoms CPU = 0.001 seconds 152 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0909305 4.1140931 4.4832290 Created 154 atoms using lattice units in orthogonal box = (0.0000000 -39.083885 0.0000000) to (13.818240 39.083885 4.4832290) create_atoms CPU = 0.000 seconds 154 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 22 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 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 306 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_692442138123_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.430 | 4.430 | 4.430 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3236.566 0 -3236.566 7756.7164 122 0 -130644.79 0 -130644.79 -8518424.2 Loop time of 44.0819 on 1 procs for 122 steps with 306 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 = -3236.56599109356 -130644.711387893 -130644.791368402 Force two-norm initial, final = 66.343092 16943.433 Force max component initial, final = 15.242736 5476.9927 Final line search alpha, max atom move = 2.7858762e-10 1.5258224e-06 Iterations, force evaluations = 122 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.044 | 44.044 | 44.044 | 0.0 | 99.92 Neigh | 0.019383 | 0.019383 | 0.019383 | 0.0 | 0.04 Comm | 0.010364 | 0.010364 | 0.010364 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007681 | | | 0.02 Nlocal: 306.000 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2658.00 ave 2658 max 2658 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: 32908.0 ave 32908 max 32908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32908 Ave neighs/atom = 107.54248 Neighbor list builds = 8 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.430 | 4.430 | 4.430 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122 0 -130644.79 0 -130644.79 -8518424.2 4842.5195 129 0 -130670.93 0 -130670.93 -8436893.5 4842.1277 Loop time of 10.7626 on 1 procs for 7 steps with 306 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -130644.791368402 -130670.931087841 -130670.931087841 Force two-norm initial, final = 157982.72 157346.52 Force max component initial, final = 112671.52 112025.44 Final line search alpha, max atom move = 2.5979661e-19 2.9103830e-14 Iterations, force evaluations = 7 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.752 | 10.752 | 10.752 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019566 | 0.0019566 | 0.0019566 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008834 | | | 0.08 Nlocal: 306.000 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2658.00 ave 2658 max 2658 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: 32844.0 ave 32844 max 32844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32844 Ave neighs/atom = 107.33333 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -130670.93 0 -130670.93 -8436893.5 Loop time of 2.214e-06 on 1 procs for 0 steps with 306 atoms 180.7% 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 | | 2.214e-06 | | |100.00 Nlocal: 306.000 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2658.00 ave 2658 max 2658 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: 32844.0 ave 32844 max 32844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32844 Ave neighs/atom = 107.33333 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 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 -130670.93 -130670.93 13.81959 78.163043 4.4826993 -8436893.5 -8436893.5 30738091 -18985865 -37062907 1.000002e-10 831.43326 Loop time of 2.163e-06 on 1 procs for 0 steps with 306 atoms 138.7% 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 | | 2.163e-06 | | |100.00 Nlocal: 306.000 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2658.00 ave 2658 max 2658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16422.0 ave 16422 max 16422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32844.0 ave 32844 max 32844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32844 Ave neighs/atom = 107.33333 Neighbor list builds = 0 Dangerous builds = 0 306 -129377.944594751 eV 1.00000195216379e-10 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:55