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 -59.180103 0.0000000) to (41.846652 59.180103 5.1123822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2457690 5.7413533 5.1123822 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -59.180103 0.0000000) to (41.846652 59.180103 5.1123822) create_atoms CPU = 0.011 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2457690 5.7413533 5.1123822 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -59.180103 0.0000000) to (41.846652 59.180103 5.1123822) create_atoms CPU = 0.009 seconds 1080 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 = 11 30 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 = 2144 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 = 11 30 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) = 8.493 | 8.493 | 8.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6953.7321 0 -6953.7321 77897.565 91 0 -7574.7674 0 -7574.7674 2517.1203 Loop time of 9.38642 on 1 procs for 91 steps with 2144 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 = -6953.73214391334 -7574.76000771805 -7574.76738930873 Force two-norm initial, final = 948.36728 0.24785046 Force max component initial, final = 121.67575 0.024642052 Final line search alpha, max atom move = 1.0000000 0.024642052 Iterations, force evaluations = 91 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2281 | 9.2281 | 9.2281 | 0.0 | 98.31 Neigh | 0.067912 | 0.067912 | 0.067912 | 0.0 | 0.72 Comm | 0.050112 | 0.050112 | 0.050112 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04034 | | | 0.43 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12081.0 ave 12081 max 12081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211600.0 ave 211600 max 211600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211600 Ave neighs/atom = 98.694030 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.493 | 8.493 | 8.493 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -7574.7674 0 -7574.7674 2517.1203 25321.518 94 0 -7574.8356 0 -7574.8356 2.307524 25367.322 Loop time of 0.317151 on 1 procs for 3 steps with 2144 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 = -7574.76738930872 -7574.83513662906 -7574.83562559971 Force two-norm initial, final = 79.366027 0.73051281 Force max component initial, final = 70.818594 0.58347466 Final line search alpha, max atom move = 0.00014762678 8.6136486e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31091 | 0.31091 | 0.31091 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004787 | | | 1.51 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11432.0 ave 11432 max 11432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211968.0 ave 211968 max 211968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211968 Ave neighs/atom = 98.865672 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 = 11 30 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) = 8.118 | 8.118 | 8.118 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7574.8356 0 -7574.8356 2.307524 Loop time of 6.415e-06 on 1 procs for 0 steps with 2144 atoms 187.1% 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 | | 6.415e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11432.0 ave 11432 max 11432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211848.0 ave 211848 max 211848 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 = 211848 Ave neighs/atom = 98.809701 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) = 8.118 | 8.118 | 8.118 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 -7574.8356 -7574.8356 41.925767 118.39388 5.1105111 2.307524 2.307524 -8.731247 36.862203 -21.208384 2.3897147 1060.5565 Loop time of 6.725e-06 on 1 procs for 0 steps with 2144 atoms 297.4% 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 | | 6.725e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11432.0 ave 11432 max 11432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211848.0 ave 211848 max 211848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423696.0 ave 423696 max 423696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423696 Ave neighs/atom = 197.61940 Neighbor list builds = 0 Dangerous builds = 0 2144 -7574.83562559971 eV 2.38971471864059 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10