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 -46.294590 0.0000000) to (32.735219 46.294590 5.1123822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5889397 6.2102499 5.1123822 Created 656 atoms using lattice units in orthogonal box = (0.0000000 -46.294590 0.0000000) to (32.735219 46.294590 5.1123822) create_atoms CPU = 0.005 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5889397 6.2102499 5.1123822 Created 660 atoms using lattice units in orthogonal box = (0.0000000 -46.294590 0.0000000) to (32.735219 46.294590 5.1123822) create_atoms CPU = 0.004 seconds 660 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 = 9 23 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 4 atoms, new total = 1312 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 = 9 23 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) = 7.815 | 7.815 | 7.815 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4195.4573 0 -4195.4573 91175.907 140 0 -4631.8765 0 -4631.8765 4156.691 Loop time of 9.47407 on 1 procs for 140 steps with 1312 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 = -4195.45734382099 -4631.87227461593 -4631.87652311528 Force two-norm initial, final = 861.66708 0.20858249 Force max component initial, final = 158.82077 0.032572489 Final line search alpha, max atom move = 1.0000000 0.032572489 Iterations, force evaluations = 140 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3491 | 9.3491 | 9.3491 | 0.0 | 98.68 Neigh | 0.027166 | 0.027166 | 0.027166 | 0.0 | 0.29 Comm | 0.053724 | 0.053724 | 0.053724 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0441 | | | 0.47 Nlocal: 1312.00 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8504.00 ave 8504 max 8504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129264.0 ave 129264 max 129264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129264 Ave neighs/atom = 98.524390 Neighbor list builds = 2 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 : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.816 | 7.816 | 7.816 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140 0 -4631.8765 0 -4631.8765 4156.691 15495.257 146 0 -4632.0908 0 -4632.0908 -101.25949 15542.406 Loop time of 0.30462 on 1 procs for 6 steps with 1312 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 = -4631.87652311528 -4632.09053467135 -4632.09077174037 Force two-norm initial, final = 95.057274 2.0548918 Force max component initial, final = 92.562832 1.4583165 Final line search alpha, max atom move = 0.00033708109 0.00049157092 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2974 | 0.2974 | 0.2974 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001612 | 0.001612 | 0.001612 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005604 | | | 1.84 Nlocal: 1312.00 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8513.00 ave 8513 max 8513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129628.0 ave 129628 max 129628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129628 Ave neighs/atom = 98.801829 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 = 9 23 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) = 7.447 | 7.447 | 7.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4632.0908 0 -4632.0908 -101.25949 Loop time of 6.255e-06 on 1 procs for 0 steps with 1312 atoms 191.8% 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 | | 6.255e-06 | | |100.00 Nlocal: 1312.00 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486.00 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129392.0 ave 129392 max 129392 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 = 129392 Ave neighs/atom = 98.621951 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) = 7.447 | 7.447 | 7.447 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 -4632.0908 -4632.0908 32.675786 93.037227 5.1125252 -101.25949 -101.25949 -150.05646 -146.77864 -6.9433786 2.3581691 615.79879 Loop time of 6.746e-06 on 1 procs for 0 steps with 1312 atoms 222.4% 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 | | 6.746e-06 | | |100.00 Nlocal: 1312.00 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486.00 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129392.0 ave 129392 max 129392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258784.0 ave 258784 max 258784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258784 Ave neighs/atom = 197.24390 Neighbor list builds = 0 Dangerous builds = 0 1312 -4632.09077174037 eV 2.35816914674988 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10