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 = 3.5225141 3.5225141 3.5225141 Created orthogonal box = (0.0000000 -46.734953 0.0000000) to (16.522056 46.734953 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0080203 5.3103898 4.9815872 Created 355 atoms using lattice units in orthogonal box = (0.0000000 -46.734953 0.0000000) to (16.522056 46.734953 4.9815872) create_atoms CPU = 0.001 seconds 355 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0080203 5.3103898 4.9815872 Created 355 atoms using lattice units in orthogonal box = (0.0000000 -46.734953 0.0000000) to (16.522056 46.734953 4.9815872) create_atoms CPU = 0.001 seconds 355 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 = 5 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 22 atoms, new total = 688 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 = 5 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) = 7.248 | 7.248 | 7.248 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2918.7315 0 -2918.7315 -6877.3067 284 0 -2972.3407 0 -2972.3407 -68805.734 Loop time of 4.46417 on 1 procs for 284 steps with 688 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2918.73145374148 -2972.33818308484 -2972.34070014807 Force two-norm initial, final = 6.3747640 0.15740673 Force max component initial, final = 1.2976292 0.013920582 Final line search alpha, max atom move = 1.0000000 0.013920582 Iterations, force evaluations = 284 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4056 | 4.4056 | 4.4056 | 0.0 | 98.69 Neigh | 0.015199 | 0.015199 | 0.015199 | 0.0 | 0.34 Comm | 0.026661 | 0.026661 | 0.026661 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01669 | | | 0.37 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6316.00 ave 6316 max 6316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69452.0 ave 69452 max 69452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69452 Ave neighs/atom = 100.94767 Neighbor list builds = 5 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 : 284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.252 | 7.252 | 7.252 Mbytes Step Temp E_pair E_mol TotEng Press Volume 284 0 -2972.3407 0 -2972.3407 -68805.734 7693.1399 316 0 -2980.3551 0 -2980.3551 -12091.141 7443.707 Loop time of 0.287067 on 1 procs for 32 steps with 688 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 = -2972.34070014807 -2980.35482271818 -2980.35510406481 Force two-norm initial, final = 540.30359 0.43543564 Force max component initial, final = 513.54497 0.28219882 Final line search alpha, max atom move = 0.00050784148 0.00014331226 Iterations, force evaluations = 32 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27873 | 0.27873 | 0.27873 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001529 | 0.001529 | 0.001529 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006804 | | | 2.37 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6332.00 ave 6332 max 6332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68807.0 ave 68807 max 68807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68807 Ave neighs/atom = 100.01017 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 = 5 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) = 6.885 | 6.885 | 6.885 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2980.3551 0 -2980.3551 -12091.141 Loop time of 1.593e-06 on 1 procs for 0 steps with 688 atoms 125.5% 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 | | 1.593e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6480.00 ave 6480 max 6480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71219.0 ave 71219 max 71219 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 = 71219 Ave neighs/atom = 103.51599 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) = 6.885 | 6.885 | 6.885 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 -2980.3551 -2980.3551 16.500737 93.469906 4.8262977 -12091.141 -12091.141 60.661835 -36382.749 48.662476 2.4017105 2991.303 Loop time of 1.784e-06 on 1 procs for 0 steps with 688 atoms 168.2% 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 | | 1.784e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6480.00 ave 6480 max 6480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71219.0 ave 71219 max 71219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142438.0 ave 142438 max 142438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142438 Ave neighs/atom = 207.03198 Neighbor list builds = 0 Dangerous builds = 0 688 -2980.35510406481 eV 2.40171053177247 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04