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 -54.585305 0.0000000) to (38.597639 54.585305 5.1123822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0943641 5.2670031 5.1123822 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -54.585305 0.0000000) to (38.597639 54.585305 5.1123822) create_atoms CPU = 0.007 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0943641 5.2670031 5.1123822 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -54.585305 0.0000000) to (38.597639 54.585305 5.1123822) create_atoms CPU = 0.006 seconds 916 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 = 10 27 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 12 atoms, new total = 1816 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 = 10 27 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) = 8.003 | 8.003 | 8.003 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5976.7752 0 -5976.7752 60869.829 150 0 -6414.1228 0 -6414.1228 -2872.5255 Loop time of 14.0803 on 1 procs for 150 steps with 1816 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 = -5976.77521252303 -6414.1169913971 -6414.12281835765 Force two-norm initial, final = 875.90011 0.23503236 Force max component initial, final = 177.93812 0.032549244 Final line search alpha, max atom move = 1.0000000 0.032549244 Iterations, force evaluations = 150 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.91 | 13.91 | 13.91 | 0.0 | 98.79 Neigh | 0.038325 | 0.038325 | 0.038325 | 0.0 | 0.27 Comm | 0.072945 | 0.072945 | 0.072945 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05865 | | | 0.42 Nlocal: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10767.0 ave 10767 max 10767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178512.0 ave 178512 max 178512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178512 Ave neighs/atom = 98.299559 Neighbor list builds = 2 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 : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.003 | 8.003 | 8.003 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150 0 -6414.1228 0 -6414.1228 -2872.5255 21542.187 152 0 -6414.1719 0 -6414.1719 -1.2353483 21497.35 Loop time of 0.23126 on 1 procs for 2 steps with 1816 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6414.12281835765 -6414.16675906851 -6414.17191400375 Force two-norm initial, final = 68.597250 2.5946258 Force max component initial, final = 47.829699 2.0340218 Final line search alpha, max atom move = 0.00010136685 0.00020618238 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22687 | 0.22687 | 0.22687 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010885 | 0.0010885 | 0.0010885 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003298 | | | 1.43 Nlocal: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10056.0 ave 10056 max 10056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179008.0 ave 179008 max 179008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179008 Ave neighs/atom = 98.572687 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 = 10 27 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) = 7.629 | 7.629 | 7.629 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6414.1719 0 -6414.1719 -1.2353483 Loop time of 6.515e-06 on 1 procs for 0 steps with 1816 atoms 199.5% 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 | | 6.515e-06 | | |100.00 Nlocal: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10064.0 ave 10064 max 10064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179132.0 ave 179132 max 179132 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 = 179132 Ave neighs/atom = 98.640969 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) = 7.629 | 7.629 | 7.629 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 -6414.1719 -6414.1719 38.545104 109.19568 5.107522 -1.2353483 -1.2353483 113.54645 34.197047 -151.44954 2.3701111 732.87025 Loop time of 6.836e-06 on 1 procs for 0 steps with 1816 atoms 321.8% 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 | | 6.836e-06 | | |100.00 Nlocal: 1816.00 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10064.0 ave 10064 max 10064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179132.0 ave 179132 max 179132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358264.0 ave 358264 max 358264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358264 Ave neighs/atom = 197.28194 Neighbor list builds = 0 Dangerous builds = 0 1816 -6414.17191400375 eV 2.37011109843606 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15