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 = 2.8638485 2.8638485 2.8638485 Created orthogonal box = (0.0000000 -33.151443 0.0000000) to (23.441610 33.151443 4.0500934) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5483722 4.9479766 4.0500934 Created 268 atoms using lattice units in orthogonal box = (0.0000000 -33.151443 0.0000000) to (23.441610 33.151443 4.0500934) create_atoms CPU = 0.001 seconds 268 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5483722 4.9479766 4.0500934 Created 270 atoms using lattice units in orthogonal box = (0.0000000 -33.151443 0.0000000) to (23.441610 33.151443 4.0500934) create_atoms CPU = 0.001 seconds 270 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 12 1 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 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 534 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_147603128437_004#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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.743 | 5.743 | 5.743 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1923.0131 0 -1923.0131 77305.971 345 0 -2222.9624 0 -2222.9624 -657.17518 Loop time of 9.04801 on 1 procs for 345 steps with 534 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 = -1923.01309115545 -2222.96058178158 -2222.9624228414 Force two-norm initial, final = 520.69611 0.20125203 Force max component initial, final = 178.84121 0.051001805 Final line search alpha, max atom move = 0.89018800 0.045401195 Iterations, force evaluations = 345 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8293 | 8.8293 | 8.8293 | 0.0 | 97.58 Neigh | 0.15185 | 0.15185 | 0.15185 | 0.0 | 1.68 Comm | 0.04532 | 0.04532 | 0.04532 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02158 | | | 0.24 Nlocal: 534.000 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9069.00 ave 9069 max 9069 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: 321012.0 ave 321012 max 321012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321012 Ave neighs/atom = 601.14607 Neighbor list builds = 10 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.745 | 5.745 | 5.745 Mbytes Step Temp E_pair E_mol TotEng Press Volume 345 0 -2222.9624 0 -2222.9624 -657.17518 6294.8432 372 0 -2225.7868 0 -2225.7868 89.73045 6287.4965 Loop time of 0.44459 on 1 procs for 27 steps with 534 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 = -2222.96242284142 -2225.78604730345 -2225.78680269635 Force two-norm initial, final = 210.80704 2.0965405 Force max component initial, final = 161.16244 0.90934032 Final line search alpha, max atom move = 0.00026163860 0.00023791853 Iterations, force evaluations = 27 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43437 | 0.43437 | 0.43437 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021199 | 0.0021199 | 0.0021199 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008103 | | | 1.82 Nlocal: 534.000 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9069.00 ave 9069 max 9069 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: 321144.0 ave 321144 max 321144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321144 Ave neighs/atom = 601.39326 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.884 | 5.884 | 5.884 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2225.7868 0 -2225.7868 89.73045 Loop time of 1.637e-06 on 1 procs for 0 steps with 534 atoms 122.2% 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 | | 1.637e-06 | | |100.00 Nlocal: 534.000 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9143.00 ave 9143 max 9143 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: 321496.0 ave 321496 max 321496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321496 Ave neighs/atom = 602.05243 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.884 | 5.884 | 5.884 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 -2225.7868 -2225.7868 22.966726 66.546432 4.1139015 89.73045 89.73045 37.402189 232.56876 -0.77960288 2.2439899 1371.4978 Loop time of 1.897e-06 on 1 procs for 0 steps with 534 atoms 210.9% 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 | | 1.897e-06 | | |100.00 Nlocal: 534.000 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9143.00 ave 9143 max 9143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160748.0 ave 160748 max 160748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321496.0 ave 321496 max 321496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321496 Ave neighs/atom = 602.05243 Neighbor list builds = 0 Dangerous builds = 0 534 -2225.78680269635 eV 2.24398985618648 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09