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 -35.926259 0.0000000) to (17.961368 35.926259 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1449311 4.1449311 3.5225141 Created 210 atoms using lattice units in orthogonal box = (0.0000000 -35.926259 0.0000000) to (17.961368 35.926259 3.5225141) create_atoms CPU = 0.003 seconds 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1449311 4.1449311 3.5225141 Created 210 atoms using lattice units in orthogonal box = (0.0000000 -35.926259 0.0000000) to (17.961368 35.926259 3.5225141) create_atoms CPU = 0.002 seconds 210 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 18 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 16 atoms, new total = 404 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 18 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) = 7.082 | 7.082 | 7.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1709.0742 0 -1709.0742 -7189.8584 40 0 -1719.6432 0 -1719.6432 -32647.408 Loop time of 1.14534 on 1 procs for 40 steps with 404 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1709.07416062521 -1719.64187206952 -1719.64319614794 Force two-norm initial, final = 5.0638163 0.098162130 Force max component initial, final = 1.1790161 0.011468654 Final line search alpha, max atom move = 1.0000000 0.011468654 Iterations, force evaluations = 40 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1198 | 1.1198 | 1.1198 | 0.0 | 97.77 Neigh | 0.0060128 | 0.0060128 | 0.0060128 | 0.0 | 0.52 Comm | 0.011877 | 0.011877 | 0.011877 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007603 | | | 0.66 Nlocal: 404.000 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845.00 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40412.0 ave 40412 max 40412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40412 Ave neighs/atom = 100.02970 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.083 | 7.083 | 7.083 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1719.6432 0 -1719.6432 -32647.408 4546.0494 137 0 -1724.9664 0 -1724.9664 21610.981 4400.5213 Loop time of 1.55201 on 1 procs for 97 steps with 404 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 = -1719.64319614794 -1724.96564277251 -1724.96641042616 Force two-norm initial, final = 89.883042 5.0895552 Force max component initial, final = 69.632762 3.3743760 Final line search alpha, max atom move = 0.00075164163 0.0025363215 Iterations, force evaluations = 97 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4778 | 1.4778 | 1.4778 | 0.0 | 95.22 Neigh | 0.0075625 | 0.0075625 | 0.0075625 | 0.0 | 0.49 Comm | 0.014623 | 0.014623 | 0.014623 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05202 | | | 3.35 Nlocal: 404.000 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5600.00 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41138.0 ave 41138 max 41138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41138 Ave neighs/atom = 101.82673 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 = 5 18 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) = 6.720 | 6.720 | 6.720 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1724.9664 0 -1724.9664 21610.981 Loop time of 6.715e-06 on 1 procs for 0 steps with 404 atoms 163.8% 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 | | 6.715e-06 | | |100.00 Nlocal: 404.000 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5606.00 ave 5606 max 5606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41150.0 ave 41150 max 41150 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 = 41150 Ave neighs/atom = 101.85644 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) = 6.720 | 6.720 | 6.720 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 -1724.9664 -1724.9664 18.930876 71.852518 3.2351277 21610.981 21610.981 1090.5493 62614.057 1128.3358 2.262765 188.52804 Loop time of 7.046e-06 on 1 procs for 0 steps with 404 atoms 241.3% 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 | | 7.046e-06 | | |100.00 Nlocal: 404.000 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5606.00 ave 5606 max 5606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41150.0 ave 41150 max 41150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82300.0 ave 82300 max 82300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82300 Ave neighs/atom = 203.71287 Neighbor list builds = 0 Dangerous builds = 0 404 -1724.96641042616 eV 2.26276497350326 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03