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 -58.290126 0.0000000) to (29.145063 58.290126 3.6150001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0354702 4.0354702 3.6150001 Created 520 atoms using lattice units in orthogonal box = (0.0000000 -58.290126 0.0000000) to (29.145063 58.290126 3.6150001) create_atoms CPU = 0.001 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0354702 4.0354702 3.6150001 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -58.290126 0.0000000) to (29.145063 58.290126 3.6150001) create_atoms CPU = 0.001 seconds 522 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 29 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 6 atoms, new total = 1036 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 29 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) = 7.733 | 7.733 | 7.733 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2895.8947 0 -2895.8947 151187.73 71 0 -3657.4633 0 -3657.4633 -1352.6095 Loop time of 1.68106 on 1 procs for 71 steps with 1036 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 = -2895.89468213741 -3657.45976172611 -3657.46325919841 Force two-norm initial, final = 2341.2428 0.18671780 Force max component initial, final = 816.49731 0.041753123 Final line search alpha, max atom move = 1.0000000 0.041753123 Iterations, force evaluations = 71 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6507 | 1.6507 | 1.6507 | 0.0 | 98.19 Neigh | 0.0047824 | 0.0047824 | 0.0047824 | 0.0 | 0.28 Comm | 0.015945 | 0.015945 | 0.015945 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009636 | | | 0.57 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10010.0 ave 10010 max 10010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101626.0 ave 101626 max 101626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101626 Ave neighs/atom = 98.094595 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.733 | 7.733 | 7.733 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -3657.4633 0 -3657.4633 -1352.6095 12282.826 74 0 -3657.4815 0 -3657.4815 -325.44758 12273.661 Loop time of 0.0816301 on 1 procs for 3 steps with 1036 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 = -3657.46325919841 -3657.48063769764 -3657.48154126389 Force two-norm initial, final = 20.738876 4.9949181 Force max component initial, final = 17.632039 4.1461368 Final line search alpha, max atom move = 0.00024332469 0.0010088574 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078978 | 0.078978 | 0.078978 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048765 | 0.00048765 | 0.00048765 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002164 | | | 2.65 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10022.0 ave 10022 max 10022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102020.0 ave 102020 max 102020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102020 Ave neighs/atom = 98.474903 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 29 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) = 7.364 | 7.364 | 7.364 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3657.4815 0 -3657.4815 -325.44758 Loop time of 2.391e-06 on 1 procs for 0 steps with 1036 atoms 167.3% 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 | | 2.391e-06 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10022.0 ave 10022 max 10022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102068.0 ave 102068 max 102068 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 = 102068 Ave neighs/atom = 98.521236 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) = 7.364 | 7.364 | 7.364 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 -3657.4815 -3657.4815 29.136268 116.38184 3.6195535 -325.44758 -325.44758 -353.00257 -540.30636 -83.033801 2.3474814 209.44245 Loop time of 2.607e-06 on 1 procs for 0 steps with 1036 atoms 268.5% 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 | | 2.607e-06 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10022.0 ave 10022 max 10022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102068.0 ave 102068 max 102068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204136.0 ave 204136 max 204136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204136 Ave neighs/atom = 197.04247 Neighbor list builds = 0 Dangerous builds = 0 1036 -3657.48154126389 eV 2.34748144218266 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02