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 = 3.6284291 3.6284291 3.6284291 Created orthogonal box = (0.0000000 -65.311723 0.0000000) to (46.182362 65.311723 5.1313736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2716788 6.0473818 5.1313736 Created 1295 atoms using lattice units in orthogonal box = (0.0000000 -65.311723 0.0000000) to (46.182362 65.311723 5.1313736) create_atoms CPU = 0.004 seconds 1295 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2716788 6.0473818 5.1313736 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -65.311723 0.0000000) to (46.182362 65.311723 5.1313736) create_atoms CPU = 0.004 seconds 1299 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 13 35 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 7.549891471862793 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2594 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_650279905230_005#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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 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) = 6.148 | 6.148 | 6.148 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10201.412 0 -10201.412 64338.156 1014 0 -11016.757 0 -11016.757 -14482.306 Loop time of 40.2343 on 1 procs for 1014 steps with 2594 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10201.4122822576 -11016.7468026771 -11016.7573010173 Force two-norm initial, final = 1086.9412 0.43482646 Force max component initial, final = 246.82337 0.12354741 Final line search alpha, max atom move = 0.70340019 0.086903273 Iterations, force evaluations = 1014 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.982 | 38.982 | 38.982 | 0.0 | 96.89 Neigh | 0.71066 | 0.71066 | 0.71066 | 0.0 | 1.77 Comm | 0.27992 | 0.27992 | 0.27992 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2613 | | | 0.65 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12540.0 ave 12540 max 12540 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: 404766.0 ave 404766 max 404766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404766 Ave neighs/atom = 156.03932 Neighbor list builds = 28 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.528 | 6.528 | 6.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1014 0 -11016.757 0 -11016.757 -14482.306 30955.008 1049 0 -11048.958 0 -11048.958 15.390456 30583.851 Loop time of 0.837207 on 1 procs for 35 steps with 2594 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11016.7573010173 -11048.9571675302 -11048.9581281772 Force two-norm initial, final = 1546.6957 3.1396258 Force max component initial, final = 1422.4557 1.1765819 Final line search alpha, max atom move = 0.00015362153 0.00018074831 Iterations, force evaluations = 35 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75758 | 0.75758 | 0.75758 | 0.0 | 90.49 Neigh | 0.0503 | 0.0503 | 0.0503 | 0.0 | 6.01 Comm | 0.0048664 | 0.0048664 | 0.0048664 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02446 | | | 2.92 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12885.0 ave 12885 max 12885 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: 417790.0 ave 417790 max 417790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417790 Ave neighs/atom = 161.06014 Neighbor list builds = 2 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 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) = 6.669 | 6.669 | 6.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11048.958 0 -11048.958 15.390456 Loop time of 2.557e-06 on 1 procs for 0 steps with 2594 atoms 156.4% 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 | | 2.557e-06 | | |100.00 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12963.0 ave 12963 max 12963 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: 418018.0 ave 418018 max 418018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418018 Ave neighs/atom = 161.14803 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 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) = 6.669 | 6.669 | 6.669 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 -11048.958 -11048.958 46.261248 133.31974 4.958843 15.390456 15.390456 61.742122 -8.9665099 -6.6042428 2.2881672 8337.2535 Loop time of 2.614e-06 on 1 procs for 0 steps with 2594 atoms 229.5% 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 | | 2.614e-06 | | |100.00 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12963.0 ave 12963 max 12963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209009.0 ave 209009 max 209009 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418018.0 ave 418018 max 418018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418018 Ave neighs/atom = 161.14803 Neighbor list builds = 0 Dangerous builds = 0 2594 -11048.9575097194 eV 2.28816718050901 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:41