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 -44.274529 0.0000000) to (5.1123822 44.274529 6.2613639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1123822 5.9032705 6.2613639 Created 120 atoms using lattice units in orthogonal box = (0.0000000 -44.274529 0.0000000) to (5.1123822 44.274529 6.2613639) create_atoms CPU = 0.003 seconds 120 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1123822 5.9032705 6.2613639 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -44.274529 0.0000000) to (5.1123822 44.274529 6.2613639) create_atoms CPU = 0.002 seconds 122 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 22 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 2 atoms, new total = 240 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 22 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) = 7.126 | 7.126 | 7.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -849.59999 0 -849.59999 0.0079416337 1 0 -849.59999 0 -849.59999 0.0079416337 Loop time of 0.0176943 on 1 procs for 1 steps with 240 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 = -849.599992488802 -849.599992488802 -849.599992488795 Force two-norm initial, final = 8.7894987e-08 3.0944819e-08 Force max component initial, final = 2.7140485e-08 1.0132381e-08 Final line search alpha, max atom move = 1.0000000 1.0132381e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017117 | 0.017117 | 0.017117 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027836 | 0.00027836 | 0.00027836 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000299 | | | 1.69 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804.00 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000.0 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 100.00000 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.126 | 7.126 | 7.126 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -849.59999 0 -849.59999 0.0079416338 2834.4983 2 0 -849.59999 0 -849.59999 -4.0267916e-07 2834.4983 Loop time of 0.0179633 on 1 procs for 1 steps with 240 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 = -849.599992488795 -849.599992488795 -849.599992488772 Force two-norm initial, final = 2.4335760e-05 1.0762885e-07 Force max component initial, final = 1.4123352e-05 8.4726400e-08 Final line search alpha, max atom move = 1.0000000 8.4726400e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017002 | 0.017002 | 0.017002 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024028 | 0.00024028 | 0.00024028 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007212 | | | 4.02 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804.00 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000.0 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 100.00000 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 22 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) = 6.758 | 6.758 | 6.758 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -849.59999 0 -849.59999 -4.0267916e-07 Loop time of 6.966e-06 on 1 procs for 0 steps with 240 atoms 186.6% 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 | | 6.966e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804.00 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000.0 ave 24000 max 24000 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 = 24000 Ave neighs/atom = 100.00000 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) = 6.758 | 6.758 | 6.758 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 -849.59999 -849.59999 5.1123822 88.549058 6.2613639 -4.0267916e-07 -4.0267916e-07 2.0835857e-05 -4.7890889e-05 2.5846995e-05 2.5561911 3.5705125e-16 Loop time of 7.187e-06 on 1 procs for 0 steps with 240 atoms 208.7% 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 | | 7.187e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804.00 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000.0 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48000.0 ave 48000 max 48000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48000 Ave neighs/atom = 200.00000 Neighbor list builds = 0 Dangerous builds = 0 240 -849.599992488772 eV 2.55619111478576 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00