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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6150001 3.6150001 3.6150001 Created orthogonal box = (0.0000000 -43.380002 0.0000000) to (15.337147 43.380002 5.1123822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1123822 6.0250002 5.1123822 Created 288 atoms using lattice units in orthogonal box = (0.0000000 -43.380002 0.0000000) to (15.337147 43.380002 5.1123822) create_atoms CPU = 0.003 seconds 288 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1123822 6.0250002 5.1123822 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -43.380002 0.0000000) to (15.337147 43.380002 5.1123822) create_atoms CPU = 0.002 seconds 292 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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 4 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 4 atoms, new total = 576 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/SM_399364650444_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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.180 | 7.180 | 7.180 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1823.6694 0 -1823.6694 97385.306 85 0 -2030.7328 0 -2030.7328 7814.9432 Loop time of 2.47813 on 1 procs for 85 steps with 576 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 = -1823.66940206964 -2030.73085062322 -2030.73280851125 Force two-norm initial, final = 471.40924 0.12135881 Force max component initial, final = 111.09413 0.012571698 Final line search alpha, max atom move = 1.0000000 0.012571698 Iterations, force evaluations = 85 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4331 | 2.4331 | 2.4331 | 0.0 | 98.18 Neigh | 0.0085588 | 0.0085588 | 0.0085588 | 0.0 | 0.35 Comm | 0.021072 | 0.021072 | 0.021072 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01541 | | | 0.62 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421.00 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56800.0 ave 56800 max 56800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56800 Ave neighs/atom = 98.611111 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.181 | 7.181 | 7.181 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -2030.7328 0 -2030.7328 7814.9432 6802.796 91 0 -2030.8746 0 -2030.8746 -10.139597 6841.1062 Loop time of 0.134302 on 1 procs for 6 steps with 576 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2030.73280851125 -2030.87420141108 -2030.87458032785 Force two-norm initial, final = 62.681198 0.47368128 Force max component initial, final = 50.890659 0.30406913 Final line search alpha, max atom move = 0.00033816507 0.00010282556 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1294 | 0.1294 | 0.1294 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00384 | | | 2.86 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5478.00 ave 5478 max 5478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57080.0 ave 57080 max 57080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57080 Ave neighs/atom = 99.097222 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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.812 | 6.812 | 6.812 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2030.8746 0 -2030.8746 -10.139597 Loop time of 6.505e-06 on 1 procs for 0 steps with 576 atoms 169.1% 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 | | 6.505e-06 | | |100.00 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5478.00 ave 5478 max 5478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57024.0 ave 57024 max 57024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57024 Ave neighs/atom = 99.000000 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.812 | 6.812 | 6.812 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 -2030.8746 -2030.8746 15.368053 87.158248 5.1073896 -10.139597 -10.139597 71.356024 -61.875331 -39.899483 2.3674791 361.38828 Loop time of 8.008e-06 on 1 procs for 0 steps with 576 atoms 212.3% 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 | | 8.008e-06 | | |100.00 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5478.00 ave 5478 max 5478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57024.0 ave 57024 max 57024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114048.0 ave 114048 max 114048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114048 Ave neighs/atom = 198.00000 Neighbor list builds = 0 Dangerous builds = 0 576 -2030.87458032785 eV 2.36747905792193 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03