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 -55.026952 0.0000000) to (27.511715 55.026952 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9611289 4.9611289 3.5225141 Created 490 atoms using lattice units in orthogonal box = (0.0000000 -55.026952 0.0000000) to (27.511715 55.026952 3.5225141) create_atoms CPU = 0.003 seconds 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9611289 4.9611289 3.5225141 Created 490 atoms using lattice units in orthogonal box = (0.0000000 -55.026952 0.0000000) to (27.511715 55.026952 3.5225141) create_atoms CPU = 0.002 seconds 490 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 = 7 27 1 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 3 atoms, new total = 977 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 = 7 27 1 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) = 7.717 | 7.717 | 7.717 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4116.075 0 -4116.075 23944.743 93 0 -4177.471 0 -4177.471 -1323.5786 Loop time of 3.93257 on 1 procs for 93 steps with 977 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 = -4116.07501815971 -4177.46714182562 -4177.47099490419 Force two-norm initial, final = 39.692487 0.22470751 Force max component initial, final = 11.523047 0.077011994 Final line search alpha, max atom move = 1.0000000 0.077011994 Iterations, force evaluations = 93 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8525 | 3.8525 | 3.8525 | 0.0 | 97.96 Neigh | 0.022795 | 0.022795 | 0.022795 | 0.0 | 0.58 Comm | 0.03495 | 0.03495 | 0.03495 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02233 | | | 0.57 Nlocal: 977.000 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9829.00 ave 9829 max 9829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99118.0 ave 99118 max 99118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99118 Ave neighs/atom = 101.45138 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.717 | 7.717 | 7.717 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -4177.471 0 -4177.471 -1323.5786 10665.368 108 0 -4178.4118 0 -4178.4118 -3984.0131 10689.221 Loop time of 0.464633 on 1 procs for 15 steps with 977 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4177.47099490419 -4178.4112055784 -4178.41181845771 Force two-norm initial, final = 89.469918 5.1630168 Force max component initial, final = 66.152280 3.8180376 Final line search alpha, max atom move = 0.0073614747 0.028106387 Iterations, force evaluations = 15 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44912 | 0.44912 | 0.44912 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036763 | 0.0036763 | 0.0036763 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01183 | | | 2.55 Nlocal: 977.000 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9823.00 ave 9823 max 9823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99231.0 ave 99231 max 99231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99231 Ave neighs/atom = 101.56704 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 = 7 27 1 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) = 7.349 | 7.349 | 7.349 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4178.4118 0 -4178.4118 -3984.0131 Loop time of 6.235e-06 on 1 procs for 0 steps with 977 atoms 192.5% 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 | | 6.235e-06 | | |100.00 Nlocal: 977.000 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9865.00 ave 9865 max 9865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99403.0 ave 99403 max 99403 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 = 99403 Ave neighs/atom = 101.74309 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) = 7.349 | 7.349 | 7.349 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 -4178.4118 -4178.4118 27.193115 110.0539 3.5717549 -3984.0131 -3984.0131 -496.3615 -10875.403 -580.27439 2.2251526 156.74376 Loop time of 6.866e-06 on 1 procs for 0 steps with 977 atoms 291.3% 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 | | 6.866e-06 | | |100.00 Nlocal: 977.000 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9865.00 ave 9865 max 9865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99403.0 ave 99403 max 99403 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198806.0 ave 198806 max 198806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198806 Ave neighs/atom = 203.48618 Neighbor list builds = 0 Dangerous builds = 0 977 -4178.41181845771 eV 2.22515264645224 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04