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 -38.427979 0.0000000) to (38.427979 38.427979 3.6150001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1010591 5.1010591 3.6150001 Created 451 atoms using lattice units in orthogonal box = (0.0000000 -38.427979 0.0000000) to (38.427979 38.427979 3.6150001) create_atoms CPU = 0.001 seconds 451 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1010591 5.1010591 3.6150001 Created 453 atoms using lattice units in orthogonal box = (0.0000000 -38.427979 0.0000000) to (38.427979 38.427979 3.6150001) create_atoms CPU = 0.001 seconds 453 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 19 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 = 904 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 19 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) = 7.262 | 7.262 | 7.262 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3020.6447 0 -3020.6447 63563.561 59 0 -3192.4225 0 -3192.4225 3175.0055 Loop time of 1.14492 on 1 procs for 59 steps with 904 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 = -3020.64473961113 -3192.4198662032 -3192.42247949144 Force two-norm initial, final = 190.82385 0.18552885 Force max component initial, final = 34.621039 0.041290512 Final line search alpha, max atom move = 1.0000000 0.041290512 Iterations, force evaluations = 59 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1254 | 1.1254 | 1.1254 | 0.0 | 98.30 Neigh | 0.0046849 | 0.0046849 | 0.0046849 | 0.0 | 0.41 Comm | 0.0086024 | 0.0086024 | 0.0086024 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006215 | | | 0.54 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7638.00 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87752.0 ave 87752 max 87752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87752 Ave neighs/atom = 97.070796 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.262 | 7.262 | 7.262 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -3192.4225 0 -3192.4225 3175.0055 10676.61 63 0 -3192.4886 0 -3192.4886 -67.371823 10701.212 Loop time of 0.0806582 on 1 procs for 4 steps with 904 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 = -3192.42247949144 -3192.48637335784 -3192.48861628628 Force two-norm initial, final = 46.026050 3.4173220 Force max component initial, final = 37.601327 3.0326560 Final line search alpha, max atom move = 0.00014115354 0.00042807014 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078271 | 0.078271 | 0.078271 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043473 | 0.00043473 | 0.00043473 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001953 | | | 2.42 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7638.00 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88158.0 ave 88158 max 88158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88158 Ave neighs/atom = 97.519912 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 19 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) = 6.893 | 6.893 | 6.893 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3192.4886 0 -3192.4886 -67.371823 Loop time of 2.545e-06 on 1 procs for 0 steps with 904 atoms 196.5% 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 | | 2.545e-06 | | |100.00 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632.00 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88036.0 ave 88036 max 88036 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 = 88036 Ave neighs/atom = 97.384956 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) = 6.893 | 6.893 | 6.893 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 -3192.4886 -3192.4886 38.356853 77.029184 3.6218854 -67.371823 -67.371823 19.316834 -455.0701 233.6378 2.3097 150.61587 Loop time of 2.348e-06 on 1 procs for 0 steps with 904 atoms 255.5% 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 | | 2.348e-06 | | |100.00 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632.00 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88036.0 ave 88036 max 88036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176072.0 ave 176072 max 176072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176072 Ave neighs/atom = 194.76991 Neighbor list builds = 0 Dangerous builds = 0 904 -3192.48861628628 eV 2.3097000433144 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02