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 = 4.0500004 4.0500004 4.0500004 Created orthogonal box = (0.0000000 -41.302062 0.0000000) to (35.768635 41.302062 7.0148065) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4200114 6.3541634 7.0148065 Created 621 atoms using lattice units in orthogonal box = (0.0000000 -41.302062 0.0000000) to (35.768635 41.302062 7.0148065) create_atoms CPU = 0.004 seconds 621 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4200114 6.3541634 7.0148065 Created 627 atoms using lattice units in orthogonal box = (0.0000000 -41.302062 0.0000000) to (35.768635 41.302062 7.0148065) create_atoms CPU = 0.003 seconds 627 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1244 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_820335782779_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.047 | 5.047 | 5.047 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4059.2354 0 -4059.2354 11498.524 149 0 -4162.7574 0 -4162.7574 6763.2747 Loop time of 4.73291 on 1 procs for 149 steps with 1244 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 = -4059.23543484026 -4162.7532734753 -4162.7574301785 Force two-norm initial, final = 44.160678 0.21132763 Force max component initial, final = 7.1080977 0.064886947 Final line search alpha, max atom move = 1.0000000 0.064886947 Iterations, force evaluations = 149 263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5232 | 4.5232 | 4.5232 | 0.0 | 95.57 Neigh | 0.12814 | 0.12814 | 0.12814 | 0.0 | 2.71 Comm | 0.041116 | 0.041116 | 0.041116 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04041 | | | 0.85 Nlocal: 1244.00 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5804.00 ave 5804 max 5804 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: 162630.0 ave 162630 max 162630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162630 Ave neighs/atom = 130.73151 Neighbor list builds = 6 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149 0 -4162.7574 0 -4162.7574 6763.2747 20726.205 163 0 -4163.7772 0 -4163.7772 40.049035 20901.338 Loop time of 0.304633 on 1 procs for 14 steps with 1244 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 = -4162.7574301785 -4163.77687498852 -4163.77718115897 Force two-norm initial, final = 185.98738 2.2513165 Force max component initial, final = 175.29947 2.0206323 Final line search alpha, max atom move = 0.0026898276 0.0054351525 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27246 | 0.27246 | 0.27246 | 0.0 | 89.44 Neigh | 0.02126 | 0.02126 | 0.02126 | 0.0 | 6.98 Comm | 0.0023445 | 0.0023445 | 0.0023445 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00857 | | | 2.81 Nlocal: 1244.00 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5768.00 ave 5768 max 5768 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: 162078.0 ave 162078 max 162078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162078 Ave neighs/atom = 130.28778 Neighbor list builds = 1 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.184 | 5.184 | 5.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4163.7772 0 -4163.7772 40.049035 Loop time of 6.786e-06 on 1 procs for 0 steps with 1244 atoms 191.6% 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 | | 6.786e-06 | | |100.00 Nlocal: 1244.00 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5768.00 ave 5768 max 5768 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: 162070.0 ave 162070 max 162070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162070 Ave neighs/atom = 130.28135 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.184 | 5.184 | 5.184 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 -4163.7772 -4163.7772 35.69225 83.688769 6.99734 40.049035 40.049035 154.55929 -28.111921 -6.3002686 2.5908057 1496.0084 Loop time of 6.946e-06 on 1 procs for 0 steps with 1244 atoms 287.9% 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 | | 6.946e-06 | | |100.00 Nlocal: 1244.00 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5768.00 ave 5768 max 5768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81035.0 ave 81035 max 81035 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162070.0 ave 162070 max 162070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162070 Ave neighs/atom = 130.28135 Neighbor list builds = 0 Dangerous builds = 0 1244 -4163.77718115897 eV 2.59080571630155 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05