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 -61.773149 0.0000000) to (30.886575 61.773149 3.6150001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6541414 4.6541414 3.6150001 Created 584 atoms using lattice units in orthogonal box = (0.0000000 -61.773149 0.0000000) to (30.886575 61.773149 3.6150001) create_atoms CPU = 0.001 seconds 584 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6541414 4.6541414 3.6150001 Created 586 atoms using lattice units in orthogonal box = (0.0000000 -61.773149 0.0000000) to (30.886575 61.773149 3.6150001) create_atoms CPU = 0.001 seconds 586 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 = 8 31 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 0 atoms, new total = 1170 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 = 8 31 1 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) = 7.772 | 7.772 | 7.772 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3852.547 0 -3852.547 67768.346 63 0 -4127.8018 0 -4127.8018 8075.3835 Loop time of 1.7712 on 1 procs for 63 steps with 1170 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 = -3852.54696788865 -4127.7986682104 -4127.80175587028 Force two-norm initial, final = 667.12285 0.18201827 Force max component initial, final = 243.31423 0.032306296 Final line search alpha, max atom move = 1.0000000 0.032306296 Iterations, force evaluations = 63 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.749 | 1.749 | 1.749 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013114 | 0.013114 | 0.013114 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00909 | | | 0.51 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9950.00 ave 9950 max 9950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116882.0 ave 116882 max 116882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116882 Ave neighs/atom = 99.899145 Neighbor list builds = 0 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.774 | 7.774 | 7.774 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -4127.8018 0 -4127.8018 8075.3835 13794.559 71 0 -4128.15 0 -4128.15 169.75657 13872.612 Loop time of 0.146821 on 1 procs for 8 steps with 1170 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 = -4127.80175587028 -4128.14974965876 -4128.15004931715 Force two-norm initial, final = 129.61466 2.9910655 Force max component initial, final = 107.26569 2.3243033 Final line search alpha, max atom move = 0.00036111574 0.00083934251 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14199 | 0.14199 | 0.14199 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082784 | 0.00082784 | 0.00082784 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004 | | | 2.72 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10204.0 ave 10204 max 10204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115968.0 ave 115968 max 115968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115968 Ave neighs/atom = 99.117949 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 = 8 31 1 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) = 7.406 | 7.406 | 7.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4128.15 0 -4128.15 169.75657 Loop time of 2.305e-06 on 1 procs for 0 steps with 1170 atoms 173.5% 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 | | 2.305e-06 | | |100.00 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10225.0 ave 10225 max 10225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115776.0 ave 115776 max 115776 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 = 115776 Ave neighs/atom = 98.953846 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) = 7.406 | 7.406 | 7.406 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 -4128.15 -4128.15 30.851127 124.40858 3.6144054 169.75657 169.75657 268.13049 213.69985 27.439358 2.281036 469.48116 Loop time of 2.616e-06 on 1 procs for 0 steps with 1170 atoms 229.4% 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 | | 2.616e-06 | | |100.00 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10225.0 ave 10225 max 10225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115776.0 ave 115776 max 115776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231552.0 ave 231552 max 231552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231552 Ave neighs/atom = 197.90769 Neighbor list builds = 0 Dangerous builds = 0 1170 -4128.15004931715 eV 2.28103604453228 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02