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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -66.163985 0.0000000) to (23.392501 66.163985 5.0449566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9841282 6.1547893 5.0449566 Created 688 atoms using lattice units in orthogonal box = (0.0000000 -66.163985 0.0000000) to (23.392501 66.163985 5.0449566) create_atoms CPU = 0.003 seconds 688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9841282 6.1547893 5.0449566 Created 690 atoms using lattice units in orthogonal box = (0.0000000 -66.163985 0.0000000) to (23.392501 66.163985 5.0449566) create_atoms CPU = 0.002 seconds 690 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 9 48 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1370 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_058735400462_001#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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 9 48 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.684 | 4.684 | 4.684 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5532.5939 0 -5532.5939 34872.434 138 0 -5785.9705 0 -5785.9705 37680.456 Loop time of 9.84633 on 1 procs for 138 steps with 1370 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5532.5939482321 -5785.96480563094 -5785.97049208988 Force two-norm initial, final = 447.51120 0.39417031 Force max component initial, final = 139.42500 0.081800546 Final line search alpha, max atom move = 1.0000000 0.081800546 Iterations, force evaluations = 138 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8035 | 9.8035 | 9.8035 | 0.0 | 99.57 Neigh | 0.0065771 | 0.0065771 | 0.0065771 | 0.0 | 0.07 Comm | 0.017149 | 0.017149 | 0.017149 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01908 | | | 0.19 Nlocal: 1370.00 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5780.00 ave 5780 max 5780 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: 78328.0 ave 78328 max 78328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78328 Ave neighs/atom = 57.173723 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 9 48 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.685 | 4.685 | 4.685 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138 0 -5785.9705 0 -5785.9705 37680.456 15616.573 147 0 -5788.2638 0 -5788.2638 -114.82335 15795.999 Loop time of 0.433424 on 1 procs for 9 steps with 1370 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 = -5785.97049208988 -5788.26163890299 -5788.26383592262 Force two-norm initial, final = 642.35018 2.8819069 Force max component initial, final = 438.31845 1.6557216 Final line search alpha, max atom move = 8.8332134e-05 0.00014625342 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42988 | 0.42988 | 0.42988 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003003 | | | 0.69 Nlocal: 1370.00 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869.00 ave 5869 max 5869 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: 80724.0 ave 80724 max 80724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80724 Ave neighs/atom = 58.922628 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 9 48 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.823 | 4.823 | 4.823 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5788.2638 0 -5788.2638 -114.82335 Loop time of 1.667e-06 on 1 procs for 0 steps with 1370 atoms 180.0% 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 | | 1.667e-06 | | |100.00 Nlocal: 1370.00 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849.00 ave 5849 max 5849 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: 78264.0 ave 78264 max 78264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78264 Ave neighs/atom = 57.127007 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 9 48 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.823 | 4.823 | 4.823 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 -5788.2638 -5788.2638 23.577238 132.50893 5.0560229 -114.82335 -114.82335 -169.26487 -99.050439 -76.154726 2.373982 539.96792 Loop time of 1.939e-06 on 1 procs for 0 steps with 1370 atoms 154.7% 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 | | 1.939e-06 | | |100.00 Nlocal: 1370.00 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849.00 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39132.0 ave 39132 max 39132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78264.0 ave 78264 max 78264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78264 Ave neighs/atom = 57.127007 Neighbor list builds = 0 Dangerous builds = 0 1370 -5788.26383592262 eV 2.37398203420193 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10