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_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0.0000000 -49.981574 0.0000000) to (28.856875 49.981574 4.9010966) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4395193 4.4855259 4.9010966 Created 622 atoms using lattice units in orthogonal box = (0.0000000 -49.981574 0.0000000) to (28.856875 49.981574 4.9010966) create_atoms CPU = 0.002 seconds 622 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4395193 4.4855259 4.9010966 Created 626 atoms using lattice units in orthogonal box = (0.0000000 -49.981574 0.0000000) to (28.856875 49.981574 4.9010966) create_atoms CPU = 0.002 seconds 626 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 8 25 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 1 atoms, new total = 1247 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_906654900816_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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 8 25 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) = 7.803 | 7.803 | 7.803 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5018.4037 0 -5018.4037 53199.847 59 0 -5430.2536 0 -5430.2536 774.74371 Loop time of 1.41593 on 1 procs for 59 steps with 1247 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 = -5018.40370909274 -5430.24979351191 -5430.25357911593 Force two-norm initial, final = 337.75164 0.23758757 Force max component initial, final = 79.952371 0.077908425 Final line search alpha, max atom move = 1.0000000 0.077908425 Iterations, force evaluations = 59 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3794 | 1.3794 | 1.3794 | 0.0 | 97.42 Neigh | 0.020218 | 0.020218 | 0.020218 | 0.0 | 1.43 Comm | 0.0090814 | 0.0090814 | 0.0090814 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007199 | | | 0.51 Nlocal: 1247.00 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8665.00 ave 8665 max 8665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113458.0 ave 113458 max 113458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113458 Ave neighs/atom = 90.984763 Neighbor list builds = 3 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.803 | 7.803 | 7.803 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -5430.2536 0 -5430.2536 774.74371 14137.821 60 0 -5430.2562 0 -5430.2562 -153.36319 14145.714 Loop time of 0.0500611 on 1 procs for 1 steps with 1247 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5430.25357911593 -5430.25357911593 -5430.25617731664 Force two-norm initial, final = 13.939146 4.1695036 Force max component initial, final = 11.079581 4.1248058 Final line search alpha, max atom move = 9.0256117e-05 0.00037228896 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04902 | 0.04902 | 0.04902 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020732 | 0.00020732 | 0.00020732 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008335 | | | 1.67 Nlocal: 1247.00 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8667.00 ave 8667 max 8667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113461.0 ave 113461 max 113461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113461 Ave neighs/atom = 90.987169 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 8 25 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) = 7.435 | 7.435 | 7.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5430.2562 0 -5430.2562 -153.36319 Loop time of 2.454e-06 on 1 procs for 0 steps with 1247 atoms 203.7% 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 | | 2.454e-06 | | |100.00 Nlocal: 1247.00 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8667.00 ave 8667 max 8667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113451.0 ave 113451 max 113451 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 = 113451 Ave neighs/atom = 90.979150 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) = 7.435 | 7.435 | 7.435 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 -5430.2562 -5430.2562 28.857691 99.99329 4.9022158 -153.36319 -153.36319 -467.19833 48.174131 -41.065362 2.1650815 552.78073 Loop time of 2.767e-06 on 1 procs for 0 steps with 1247 atoms 216.8% 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 | | 2.767e-06 | | |100.00 Nlocal: 1247.00 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8667.00 ave 8667 max 8667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113451.0 ave 113451 max 113451 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226902.0 ave 226902 max 226902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226902 Ave neighs/atom = 181.95830 Neighbor list builds = 0 Dangerous builds = 0 1247 -5430.25617731664 eV 2.16508151046069 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01