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 -58.290126 0.0000000) to (29.145063 58.290126 3.6150001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9322414 4.9322414 3.6150001 Created 519 atoms using lattice units in orthogonal box = (0.0000000 -58.290126 0.0000000) to (29.145063 58.290126 3.6150001) create_atoms CPU = 0.001 seconds 519 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9322414 4.9322414 3.6150001 Created 521 atoms using lattice units in orthogonal box = (0.0000000 -58.290126 0.0000000) to (29.145063 58.290126 3.6150001) create_atoms CPU = 0.001 seconds 521 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 = 8 29 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 = 1040 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 = 8 29 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) = 7.725 | 7.725 | 7.725 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3535.3036 0 -3535.3036 42567.591 61 0 -3669.5581 0 -3669.5581 5407.3861 Loop time of 1.47705 on 1 procs for 61 steps with 1040 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 = -3535.30364409297 -3669.555102135 -3669.55812590951 Force two-norm initial, final = 222.45618 0.17915103 Force max component initial, final = 49.174538 0.050159537 Final line search alpha, max atom move = 1.0000000 0.050159537 Iterations, force evaluations = 61 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4516 | 1.4516 | 1.4516 | 0.0 | 98.28 Neigh | 0.0048837 | 0.0048837 | 0.0048837 | 0.0 | 0.33 Comm | 0.012352 | 0.012352 | 0.012352 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008205 | | | 0.56 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9125.00 ave 9125 max 9125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102724.0 ave 102724 max 102724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102724 Ave neighs/atom = 98.773077 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.725 | 7.725 | 7.725 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -3669.5581 0 -3669.5581 5407.3861 12282.826 66 0 -3669.7227 0 -3669.7227 -250.28968 12332.667 Loop time of 0.0943928 on 1 procs for 5 steps with 1040 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 = -3669.55812590951 -3669.72153163245 -3669.72270796648 Force two-norm initial, final = 82.513073 3.7304231 Force max component initial, final = 71.533759 2.8457365 Final line search alpha, max atom move = 0.00018722894 0.00053280424 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091583 | 0.091583 | 0.091583 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048975 | 0.00048975 | 0.00048975 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00232 | | | 2.46 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9107.00 ave 9107 max 9107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102971.0 ave 102971 max 102971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102971 Ave neighs/atom = 99.010577 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 = 8 29 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) = 7.356 | 7.356 | 7.356 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3669.7227 0 -3669.7227 -250.28968 Loop time of 2.175e-06 on 1 procs for 0 steps with 1040 atoms 137.9% 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 | | 2.175e-06 | | |100.00 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9090.00 ave 9090 max 9090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102857.0 ave 102857 max 102857 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 = 102857 Ave neighs/atom = 98.900962 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) = 7.356 | 7.356 | 7.356 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 -3669.7227 -3669.7227 29.107849 117.09475 3.6183406 -250.28968 -250.28968 -301.10302 -79.725596 -370.04043 2.3004861 393.87377 Loop time of 2.909e-06 on 1 procs for 0 steps with 1040 atoms 240.6% 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 | | 2.909e-06 | | |100.00 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9090.00 ave 9090 max 9090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102857.0 ave 102857 max 102857 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205714.0 ave 205714 max 205714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205714 Ave neighs/atom = 197.80192 Neighbor list builds = 0 Dangerous builds = 0 1040 -3669.72270796648 eV 2.3004861308838 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01