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 -56.929079 0.0000000) to (34.861799 56.929079 8.8549058) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6228708 5.5092657 5.9032705 Created 1488 atoms using lattice units in orthogonal box = (0.0000000 -56.929079 0.0000000) to (34.861799 56.929079 8.8549058) create_atoms CPU = 0.002 seconds 1488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6228708 5.5092657 5.9032705 Created 1494 atoms using lattice units in orthogonal box = (0.0000000 -56.929079 0.0000000) to (34.861799 56.929079 8.8549058) create_atoms CPU = 0.002 seconds 1494 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 = 9 28 3 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 6 atoms, new total = 2976 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 = 9 28 3 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) = 9.137 | 9.137 | 9.137 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8486.806 0 -8486.806 146905.53 73 0 -10507.543 0 -10507.543 3838.6537 Loop time of 4.33709 on 1 procs for 73 steps with 2976 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8486.80600684531 -10507.5334469443 -10507.5431471174 Force two-norm initial, final = 3593.2223 0.29695901 Force max component initial, final = 721.80129 0.030737675 Final line search alpha, max atom move = 1.0000000 0.030737675 Iterations, force evaluations = 73 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2568 | 4.2568 | 4.2568 | 0.0 | 98.15 Neigh | 0.042132 | 0.042132 | 0.042132 | 0.0 | 0.97 Comm | 0.017396 | 0.017396 | 0.017396 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02073 | | | 0.48 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11275.0 ave 11275 max 11275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293772.0 ave 293772 max 293772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293772 Ave neighs/atom = 98.713710 Neighbor list builds = 3 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.138 | 9.138 | 9.138 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -10507.543 0 -10507.543 3838.6537 35147.779 77 0 -10507.743 0 -10507.743 1.1176024 35244.46 Loop time of 0.266891 on 1 procs for 4 steps with 2976 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 = -10507.5431471174 -10507.7424961078 -10507.7427064414 Force two-norm initial, final = 160.99089 0.30795669 Force max component initial, final = 113.25398 0.059956047 Final line search alpha, max atom move = 0.00044847160 2.6888584e-05 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26235 | 0.26235 | 0.26235 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069501 | 0.00069501 | 0.00069501 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003848 | | | 1.44 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11273.0 ave 11273 max 11273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294090.0 ave 294090 max 294090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294090 Ave neighs/atom = 98.820565 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 = 9 28 3 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) = 8.388 | 8.388 | 8.388 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10507.743 0 -10507.743 1.1176024 Loop time of 2.317e-06 on 1 procs for 0 steps with 2976 atoms 172.6% 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 | | 2.317e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11319.0 ave 11319 max 11319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293676.0 ave 293676 max 293676 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 = 293676 Ave neighs/atom = 98.681452 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) = 8.388 | 8.388 | 8.388 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 -10507.743 -10507.743 34.921639 114.10056 8.8452167 1.1176024 1.1176024 2.730218 1.3246128 -0.70202357 2.3149619 955.86262 Loop time of 2.455e-06 on 1 procs for 0 steps with 2976 atoms 244.4% 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 | | 2.455e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11319.0 ave 11319 max 11319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293676.0 ave 293676 max 293676 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587352.0 ave 587352 max 587352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587352 Ave neighs/atom = 197.36290 Neighbor list builds = 0 Dangerous builds = 0 2976 -10507.7427064414 eV 2.31496191627018 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05