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 -46.011440 0.0000000) to (10.845000 46.011440 5.1123822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0250002 5.1123822 5.1123822 Created 216 atoms using lattice units in orthogonal box = (0.0000000 -46.011440 0.0000000) to (10.845000 46.011440 5.1123822) create_atoms CPU = 0.002 seconds 216 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0250002 5.1123822 5.1123822 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -46.011440 0.0000000) to (10.845000 46.011440 5.1123822) create_atoms CPU = 0.002 seconds 218 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 = 3 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 0 atoms, new total = 434 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 = 3 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) = 7.143 | 7.143 | 7.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -822.38542 0 -822.38542 348821.71 81 0 -1531.6812 0 -1531.6812 10460.978 Loop time of 1.87458 on 1 procs for 81 steps with 434 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 = -822.385423726906 -1531.67977908769 -1531.68120905146 Force two-norm initial, final = 2279.4006 0.11905135 Force max component initial, final = 534.37657 0.015594242 Final line search alpha, max atom move = 1.0000000 0.015594242 Iterations, force evaluations = 81 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8343 | 1.8343 | 1.8343 | 0.0 | 97.85 Neigh | 0.010067 | 0.010067 | 0.010067 | 0.0 | 0.54 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01214 | | | 0.65 Nlocal: 434.000 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961.00 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42740.0 ave 42740 max 42740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42740 Ave neighs/atom = 98.479263 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.143 | 7.143 | 7.143 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -1531.6812 0 -1531.6812 10460.978 5102.097 87 0 -1531.8284 0 -1531.8284 -360.33881 5141.6745 Loop time of 0.0990676 on 1 procs for 6 steps with 434 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1531.68120905146 -1531.82742642274 -1531.82840738053 Force two-norm initial, final = 58.748414 2.7171200 Force max component initial, final = 42.201001 2.0041545 Final line search alpha, max atom move = 0.00026324658 0.00052758683 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095484 | 0.095484 | 0.095484 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084104 | 0.00084104 | 0.00084104 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002743 | | | 2.77 Nlocal: 434.000 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4964.00 ave 4964 max 4964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42864.0 ave 42864 max 42864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42864 Ave neighs/atom = 98.764977 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 = 3 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) = 6.774 | 6.774 | 6.774 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1531.8284 0 -1531.8284 -360.33881 Loop time of 6.264e-06 on 1 procs for 0 steps with 434 atoms 175.6% 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 | | 6.264e-06 | | |100.00 Nlocal: 434.000 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4951.00 ave 4951 max 4951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42722.0 ave 42722 max 42722 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 = 42722 Ave neighs/atom = 98.437788 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) = 6.774 | 6.774 | 6.774 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 -1531.8284 -1531.8284 10.861147 92.529922 5.1161903 -360.33881 -360.33881 -561.14191 105.0972 -624.97172 2.4230439 287.99652 Loop time of 7.177e-06 on 1 procs for 0 steps with 434 atoms 209.0% 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 | | 7.177e-06 | | |100.00 Nlocal: 434.000 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4951.00 ave 4951 max 4951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42722.0 ave 42722 max 42722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85444.0 ave 85444 max 85444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85444 Ave neighs/atom = 196.87558 Neighbor list builds = 0 Dangerous builds = 0 434 -1531.82840738053 eV 2.42304386165868 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02