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 -41.678949 0.0000000) to (51.046079 41.678949 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8338376 5.3587220 5.7522415 Created 1662 atoms using lattice units in orthogonal box = (0.0000000 -41.678949 0.0000000) to (51.046079 41.678949 8.6283622) create_atoms CPU = 0.003 seconds 1662 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8338376 5.3587220 5.7522415 Created 1686 atoms using lattice units in orthogonal box = (0.0000000 -41.678949 0.0000000) to (51.046079 41.678949 8.6283622) create_atoms CPU = 0.003 seconds 1686 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 = 13 21 3 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 0 atoms, new total = 3348 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 = 13 21 3 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) = 9.203 | 9.203 | 9.203 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14024.776 0 -14024.776 33758.546 259 0 -14440.108 0 -14440.108 -7398.4596 Loop time of 20.4636 on 1 procs for 259 steps with 3348 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 = -14024.7764399809 -14440.0953223887 -14440.1082173248 Force two-norm initial, final = 215.11857 0.41535366 Force max component initial, final = 30.129680 0.084461982 Final line search alpha, max atom move = 0.50143655 0.042352325 Iterations, force evaluations = 259 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.174 | 20.174 | 20.174 | 0.0 | 98.58 Neigh | 0.15901 | 0.15901 | 0.15901 | 0.0 | 0.78 Comm | 0.056207 | 0.056207 | 0.056207 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07482 | | | 0.37 Nlocal: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12003.0 ave 12003 max 12003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343063.0 ave 343063 max 343063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343063 Ave neighs/atom = 102.46804 Neighbor list builds = 9 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 : 259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.206 | 9.206 | 9.206 Mbytes Step Temp E_pair E_mol TotEng Press Volume 259 0 -14440.108 0 -14440.108 -7398.4596 36714.491 269 0 -14444.226 0 -14444.226 -21.197143 36563.664 Loop time of 0.59929 on 1 procs for 10 steps with 3348 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14440.1082173248 -14444.2250730035 -14444.2258217365 Force two-norm initial, final = 714.48268 2.7658003 Force max component initial, final = 543.18689 1.0337653 Final line search alpha, max atom move = 0.00019505789 0.00020164408 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58879 | 0.58879 | 0.58879 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013262 | 0.0013262 | 0.0013262 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00917 | | | 1.53 Nlocal: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11986.0 ave 11986 max 11986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343000.0 ave 343000 max 343000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343000 Ave neighs/atom = 102.44922 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 = 13 21 3 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) = 8.838 | 8.838 | 8.838 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14444.226 0 -14444.226 -21.197143 Loop time of 2.335e-06 on 1 procs for 0 steps with 3348 atoms 171.3% 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 | | 2.335e-06 | | |100.00 Nlocal: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12081.0 ave 12081 max 12081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344126.0 ave 344126 max 344126 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 = 344126 Ave neighs/atom = 102.78554 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) = 8.838 | 8.838 | 8.838 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 -14444.226 -14444.226 50.812548 84.022459 8.5641321 -21.197143 -21.197143 9.5123185 -28.142579 -44.961169 2.2645539 14181.408 Loop time of 3.149e-06 on 1 procs for 0 steps with 3348 atoms 190.5% 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 | | 3.149e-06 | | |100.00 Nlocal: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12081.0 ave 12081 max 12081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344126.0 ave 344126 max 344126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688252.0 ave 688252 max 688252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688252 Ave neighs/atom = 205.57109 Neighbor list builds = 0 Dangerous builds = 0 3348 -14444.2258217365 eV 2.26455386040128 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21