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 -38.105338 0.0000000) to (12.700605 38.105338 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8848482 4.8848482 3.5225141 Created 157 atoms using lattice units in orthogonal box = (0.0000000 -38.105338 0.0000000) to (12.700605 38.105338 3.5225141) create_atoms CPU = 0.002 seconds 157 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8848482 4.8848482 3.5225141 Created 157 atoms using lattice units in orthogonal box = (0.0000000 -38.105338 0.0000000) to (12.700605 38.105338 3.5225141) create_atoms CPU = 0.001 seconds 157 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 = 4 19 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 10 atoms, new total = 304 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 = 4 19 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) = 7.052 | 7.052 | 7.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1286.0634 0 -1286.0634 -5679.3461 43 0 -1295.2347 0 -1295.2347 -28438.221 Loop time of 0.582503 on 1 procs for 43 steps with 304 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 = -1286.06343663144 -1295.23361598849 -1295.23465957204 Force two-norm initial, final = 4.4312708 0.099074954 Force max component initial, final = 1.1879128 0.013556648 Final line search alpha, max atom move = 1.0000000 0.013556648 Iterations, force evaluations = 43 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56676 | 0.56676 | 0.56676 | 0.0 | 97.30 Neigh | 0.0033136 | 0.0033136 | 0.0033136 | 0.0 | 0.57 Comm | 0.0074638 | 0.0074638 | 0.0074638 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004968 | | | 0.85 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389.00 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30187.0 ave 30187 max 30187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30187 Ave neighs/atom = 99.299342 Neighbor list builds = 1 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1295.2347 0 -1295.2347 -28438.221 3409.5179 228 0 -1300.5108 0 -1300.5108 33363.505 3409.7977 Loop time of 1.62874 on 1 procs for 185 steps with 304 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 = -1295.23465957204 -1300.50969126248 -1300.51075513477 Force two-norm initial, final = 65.746809 3.8900787 Force max component initial, final = 53.447075 2.7955890 Final line search alpha, max atom move = 0.00036928774 0.0010323767 Iterations, force evaluations = 185 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5476 | 1.5476 | 1.5476 | 0.0 | 95.02 Neigh | 0.0036159 | 0.0036159 | 0.0036159 | 0.0 | 0.22 Comm | 0.018752 | 0.018752 | 0.018752 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05879 | | | 3.61 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30964.0 ave 30964 max 30964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30964 Ave neighs/atom = 101.85526 Neighbor list builds = 1 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 = 4 19 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) = 6.686 | 6.686 | 6.686 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1300.5108 0 -1300.5108 33363.505 Loop time of 6.465e-06 on 1 procs for 0 steps with 304 atoms 0.0% 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 | | 6.465e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4645.00 ave 4645 max 4645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30884.0 ave 30884 max 30884 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 = 30884 Ave neighs/atom = 101.59211 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) = 6.686 | 6.686 | 6.686 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 -1300.5108 -1300.5108 14.390664 76.210677 3.1090806 33363.505 33363.505 -499.36648 101749.29 -1159.4027 2.2845449 157.98236 Loop time of 6.595e-06 on 1 procs for 0 steps with 304 atoms 272.9% 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 | | 6.595e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4645.00 ave 4645 max 4645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30884.0 ave 30884 max 30884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61768.0 ave 61768 max 61768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61768 Ave neighs/atom = 203.18421 Neighbor list builds = 0 Dangerous builds = 0 304 -1300.51075513477 eV 2.28454493787559 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02