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 = 2.8599988 2.8599988 2.8599988 Created orthogonal box = (0.0000000 -32.357193 0.0000000) to (2.8599988 32.357193 4.0446491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.8599988 4.0446491 4.0446491 Created 32 atoms using lattice units in orthogonal box = (0.0000000 -32.357193 0.0000000) to (2.8599988 32.357193 4.0446491) create_atoms CPU = 0.000 seconds 32 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.8599988 4.0446491 4.0446491 Created 34 atoms using lattice units in orthogonal box = (0.0000000 -32.357193 0.0000000) to (2.8599988 32.357193 4.0446491) create_atoms CPU = 0.000 seconds 34 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 1 19 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 66 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_763197941039_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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 1 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 510.46393 0 510.46393 2025064.1 89 0 -281.66595 0 -281.66595 78424.492 Loop time of 0.0947019 on 1 procs for 89 steps with 66 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 = 510.463927292944 -281.66570548441 -281.665954711798 Force two-norm initial, final = 3659.8866 0.073633818 Force max component initial, final = 1804.2765 0.021468300 Final line search alpha, max atom move = 1.0000000 0.021468300 Iterations, force evaluations = 89 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090392 | 0.090392 | 0.090392 | 0.0 | 95.45 Neigh | 0.00054974 | 0.00054974 | 0.00054974 | 0.0 | 0.58 Comm | 0.0026311 | 0.0026311 | 0.0026311 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001129 | | | 1.19 Nlocal: 66.0000 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2308.00 ave 2308 max 2308 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: 9196.00 ave 9196 max 9196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9196 Ave neighs/atom = 139.33333 Neighbor list builds = 1 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 1 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -281.66595 0 -281.66595 78424.492 748.59608 154 0 -283.42681 0 -283.42681 64.145515 775.62404 Loop time of 0.0460827 on 1 procs for 65 steps with 66 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 = -281.665954711798 -283.426581836423 -283.426810953176 Force two-norm initial, final = 73.989945 0.49627801 Force max component initial, final = 66.850750 0.34763732 Final line search alpha, max atom move = 0.0037959238 0.0013196048 Iterations, force evaluations = 65 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039377 | 0.039377 | 0.039377 | 0.0 | 85.45 Neigh | 0.0015648 | 0.0015648 | 0.0015648 | 0.0 | 3.40 Comm | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003966 | | | 8.61 Nlocal: 66.0000 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2096.00 ave 2096 max 2096 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: 8888.00 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8888 Ave neighs/atom = 134.66667 Neighbor list builds = 3 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 1 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.541 | 4.541 | 4.541 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -283.42681 0 -283.42681 64.145515 Loop time of 1.533e-06 on 1 procs for 0 steps with 66 atoms 130.5% 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 | | 1.533e-06 | | |100.00 Nlocal: 66.0000 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2084.00 ave 2084 max 2084 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: 8872.00 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8872 Ave neighs/atom = 134.42424 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 1 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.541 | 4.541 | 4.541 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 -283.42681 -283.42681 2.7583835 67.981172 4.1362614 64.145515 64.145515 -262.31469 754.35069 -299.59945 2.4652006 80.889023 Loop time of 1.345e-06 on 1 procs for 0 steps with 66 atoms 148.7% 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 | | 1.345e-06 | | |100.00 Nlocal: 66.0000 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2084.00 ave 2084 max 2084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4436.00 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8872.00 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8872 Ave neighs/atom = 134.42424 Neighbor list builds = 0 Dangerous builds = 0 66 -283.426810953176 eV 2.46520059671172 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00