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 -39.600342 0.0000000) to (8.0833860 39.600342 8.8549058) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8500316 5.2800457 5.9032705 Created 240 atoms using lattice units in orthogonal box = (0.0000000 -39.600342 0.0000000) to (8.0833860 39.600342 8.8549058) create_atoms CPU = 0.001 seconds 240 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8500316 5.2800457 5.9032705 Created 242 atoms using lattice units in orthogonal box = (0.0000000 -39.600342 0.0000000) to (8.0833860 39.600342 8.8549058) create_atoms CPU = 0.000 seconds 242 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 = 2 20 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 2 atoms, new total = 480 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 = 2 20 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) = 7.216 | 7.216 | 7.216 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1618.3952 0 -1618.3952 51032.83 45 0 -1691.3675 0 -1691.3675 7887.9831 Loop time of 0.480917 on 1 procs for 45 steps with 480 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 = -1618.39524591315 -1691.3659951137 -1691.36748779356 Force two-norm initial, final = 176.29861 0.12091580 Force max component initial, final = 55.024587 0.026050991 Final line search alpha, max atom move = 1.0000000 0.026050991 Iterations, force evaluations = 45 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47572 | 0.47572 | 0.47572 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029833 | 0.0029833 | 0.0029833 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002211 | | | 0.46 Nlocal: 480.000 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4434.00 ave 4434 max 4434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47786.0 ave 47786 max 47786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47786 Ave neighs/atom = 99.554167 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.218 | 7.218 | 7.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -1691.3675 0 -1691.3675 7887.9831 5668.9966 54 0 -1691.5608 0 -1691.5608 107.9714 5700.3976 Loop time of 0.0626794 on 1 procs for 9 steps with 480 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 = -1691.36748779356 -1691.55961280017 -1691.56081434745 Force two-norm initial, final = 56.066386 0.76458899 Force max component initial, final = 50.797618 0.50088783 Final line search alpha, max atom move = 0.00050396383 0.00025242935 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060712 | 0.060712 | 0.060712 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036374 | 0.00036374 | 0.00036374 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001603 | | | 2.56 Nlocal: 480.000 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4607.00 ave 4607 max 4607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47344.0 ave 47344 max 47344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47344 Ave neighs/atom = 98.633333 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 = 2 20 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) = 6.849 | 6.849 | 6.849 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1691.5608 0 -1691.5608 107.9714 Loop time of 1.567e-06 on 1 procs for 0 steps with 480 atoms 191.4% 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 | | 1.567e-06 | | |100.00 Nlocal: 480.000 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4634.00 ave 4634 max 4634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47216.0 ave 47216 max 47216 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 = 47216 Ave neighs/atom = 98.366667 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) = 6.849 | 6.849 | 6.849 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 -1691.5608 -1691.5608 8.0707944 79.885631 8.8413828 107.9714 107.9714 85.412141 97.935535 140.56654 2.2850565 293.06596 Loop time of 2.009e-06 on 1 procs for 0 steps with 480 atoms 199.1% 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 | | 2.009e-06 | | |100.00 Nlocal: 480.000 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4634.00 ave 4634 max 4634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47216.0 ave 47216 max 47216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94432.0 ave 94432 max 94432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94432 Ave neighs/atom = 196.73333 Neighbor list builds = 0 Dangerous builds = 0 480 -1691.56081434745 eV 2.28505646672039 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00