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 -43.680213 0.0000000) to (53.497117 43.680213 8.8549058) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1298605 5.3852317 5.9032705 Created 1751 atoms using lattice units in orthogonal box = (0.0000000 -43.680213 0.0000000) to (53.497117 43.680213 8.8549058) create_atoms CPU = 0.002 seconds 1751 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1298605 5.3852317 5.9032705 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -43.680213 0.0000000) to (53.497117 43.680213 8.8549058) create_atoms CPU = 0.002 seconds 1757 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 = 14 22 3 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 28 atoms, new total = 3480 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 = 14 22 3 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) = 9.239 | 9.239 | 9.239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9797.4657 0 -9797.4657 151162.78 92 0 -12280.024 0 -12280.024 -4666.4344 Loop time of 6.10395 on 1 procs for 92 steps with 3480 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 = -9797.4657258942 -12280.0138940722 -12280.0243754669 Force two-norm initial, final = 3836.1604 0.31249668 Force max component initial, final = 744.15218 0.061482041 Final line search alpha, max atom move = 1.0000000 0.061482041 Iterations, force evaluations = 92 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0095 | 6.0095 | 6.0095 | 0.0 | 98.45 Neigh | 0.045973 | 0.045973 | 0.045973 | 0.0 | 0.75 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02786 | | | 0.46 Nlocal: 3480.00 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11806.0 ave 11806 max 11806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340157.0 ave 340157 max 340157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340157 Ave neighs/atom = 97.746264 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.240 | 9.240 | 9.240 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -12280.024 0 -12280.024 -4666.4344 41383.676 96 0 -12280.308 0 -12280.308 67.999001 41241.86 Loop time of 0.289113 on 1 procs for 4 steps with 3480 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 = -12280.0243754669 -12280.307571804 -12280.3082812142 Force two-norm initial, final = 219.23010 5.0266672 Force max component initial, final = 167.87556 4.8855374 Final line search alpha, max atom move = 9.6565428e-05 0.00047177401 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28437 | 0.28437 | 0.28437 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064539 | 0.00064539 | 0.00064539 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004093 | | | 1.42 Nlocal: 3480.00 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11745.0 ave 11745 max 11745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341566.0 ave 341566 max 341566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341566 Ave neighs/atom = 98.151149 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 = 14 22 3 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) = 8.871 | 8.871 | 8.871 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12280.308 0 -12280.308 67.999001 Loop time of 2.262e-06 on 1 procs for 0 steps with 3480 atoms 176.8% 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 | | 2.262e-06 | | |100.00 Nlocal: 3480.00 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11767.0 ave 11767 max 11767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342409.0 ave 342409 max 342409 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 = 342409 Ave neighs/atom = 98.393391 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) = 8.871 | 8.871 | 8.871 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 -12280.308 -12280.308 53.446335 87.103659 8.8589839 67.999001 67.999001 189.61471 37.339119 -22.956822 2.3702922 1408.4017 Loop time of 2.449e-06 on 1 procs for 0 steps with 3480 atoms 245.0% 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 | | 2.449e-06 | | |100.00 Nlocal: 3480.00 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11767.0 ave 11767 max 11767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342409.0 ave 342409 max 342409 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 684818.0 ave 684818 max 684818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684818 Ave neighs/atom = 196.78678 Neighbor list builds = 0 Dangerous builds = 0 3480 -12280.3082812142 eV 2.37029223577735 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07