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 -37.568183 0.0000000) to (8.8549058 37.568183 5.1123822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9032705 6.2613639 5.1123822 Created 144 atoms using lattice units in orthogonal box = (0.0000000 -37.568183 0.0000000) to (8.8549058 37.568183 5.1123822) create_atoms CPU = 0.003 seconds 144 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9032705 6.2613639 5.1123822 Created 152 atoms using lattice units in orthogonal box = (0.0000000 -37.568183 0.0000000) to (8.8549058 37.568183 5.1123822) create_atoms CPU = 0.002 seconds 152 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 = 3 19 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 8 atoms, new total = 288 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 = 3 19 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) = 7.070 | 7.070 | 7.070 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1019.3938 0 -1019.3938 -204.77385 1 0 -1019.3941 0 -1019.3941 -209.55213 Loop time of 0.0207688 on 1 procs for 1 steps with 288 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1019.39380329393 -1019.39380329393 -1019.39405249276 Force two-norm initial, final = 0.061767955 0.031355587 Force max component initial, final = 0.010918973 0.0055426189 Final line search alpha, max atom move = 1.0000000 0.0055426189 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020129 | 0.020129 | 0.020129 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027819 | 0.00027819 | 0.00027819 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003617 | | | 1.74 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3963.00 ave 3963 max 3963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28640.0 ave 28640 max 28640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28640 Ave neighs/atom = 99.444444 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.070 | 7.070 | 7.070 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -1019.3941 0 -1019.3941 -209.55213 3401.398 2 0 -1019.3941 0 -1019.3941 27.582973 3400.8132 Loop time of 0.0211827 on 1 procs for 1 steps with 288 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1019.39405249276 -1019.39405249276 -1019.39409950099 Force two-norm initial, final = 0.85334705 0.24030232 Force max component initial, final = 0.74317529 0.14656176 Final line search alpha, max atom move = 0.0013455776 0.00019721022 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020259 | 0.020259 | 0.020259 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024553 | 0.00024553 | 0.00024553 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006781 | | | 3.20 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3963.00 ave 3963 max 3963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28640.0 ave 28640 max 28640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28640 Ave neighs/atom = 99.444444 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 = 3 19 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) = 6.702 | 6.702 | 6.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1019.3941 0 -1019.3941 27.582973 Loop time of 6.275e-06 on 1 procs for 0 steps with 288 atoms 127.5% 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 | | 6.275e-06 | | |100.00 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3963.00 ave 3963 max 3963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28640.0 ave 28640 max 28640 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 = 28640 Ave neighs/atom = 99.444444 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) = 6.702 | 6.702 | 6.702 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 -1019.3941 -1019.3941 8.8545684 75.129174 5.1121875 27.582973 27.582973 69.044916 -55.340912 69.044916 2.5548332 104.53882 Loop time of 7.096e-06 on 1 procs for 0 steps with 288 atoms 197.3% 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 | | 7.096e-06 | | |100.00 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3963.00 ave 3963 max 3963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28640.0 ave 28640 max 28640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57280.0 ave 57280 max 57280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57280 Ave neighs/atom = 198.88889 Neighbor list builds = 0 Dangerous builds = 0 288 -1019.39409950099 eV 2.55483317651382 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00