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 -66.462663 0.0000000) to (33.231332 66.462663 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8540147 4.8540147 3.5225141 Created 712 atoms using lattice units in orthogonal box = (0.0000000 -66.462663 0.0000000) to (33.231332 66.462663 3.5225141) create_atoms CPU = 0.001 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8540147 4.8540147 3.5225141 Created 714 atoms using lattice units in orthogonal box = (0.0000000 -66.462663 0.0000000) to (33.231332 66.462663 3.5225141) create_atoms CPU = 0.001 seconds 714 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 = 9 33 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 0 atoms, new total = 1426 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 = 9 33 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) = 7.892 | 7.892 | 7.892 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5696.1815 0 -5696.1815 49955.983 73 0 -6093.6364 0 -6093.6364 2423.6118 Loop time of 4.57692 on 1 procs for 73 steps with 1426 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 = -5696.18153604075 -6093.63105491922 -6093.63644315558 Force two-norm initial, final = 370.76019 0.25803044 Force max component initial, final = 68.972188 0.052565496 Final line search alpha, max atom move = 1.0000000 0.052565496 Iterations, force evaluations = 73 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5234 | 4.5234 | 4.5234 | 0.0 | 98.83 Neigh | 0.0076548 | 0.0076548 | 0.0076548 | 0.0 | 0.17 Comm | 0.027933 | 0.027933 | 0.027933 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01798 | | | 0.39 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11707.0 ave 11707 max 11707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144136.0 ave 144136 max 144136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144136 Ave neighs/atom = 101.07714 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.892 | 7.892 | 7.892 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -6093.6364 0 -6093.6364 2423.6118 15559.951 88 0 -6094.723 0 -6094.723 3.5598812 15568.384 Loop time of 0.64012 on 1 procs for 15 steps with 1426 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 = -6093.63644315559 -6094.72099858429 -6094.72300611608 Force two-norm initial, final = 108.69307 1.3737673 Force max component initial, final = 104.07658 0.19814776 Final line search alpha, max atom move = 0.00024716529 4.8975248e-05 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6235 | 0.6235 | 0.6235 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031768 | 0.0031768 | 0.0031768 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01344 | | | 2.10 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11721.0 ave 11721 max 11721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143978.0 ave 143978 max 143978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143978 Ave neighs/atom = 100.96634 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 = 9 33 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) = 7.524 | 7.524 | 7.524 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6094.723 0 -6094.723 3.5598812 Loop time of 3.416e-06 on 1 procs for 0 steps with 1426 atoms 146.4% 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 | | 3.416e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11797.0 ave 11797 max 11797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144158.0 ave 144158 max 144158 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 = 144158 Ave neighs/atom = 101.09257 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) = 7.524 | 7.524 | 7.524 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 -6094.723 -6094.723 32.950011 132.21678 3.5735627 3.5598812 3.5598812 12.279314 19.087669 -20.687339 2.2183475 418.48549 Loop time of 3.205e-06 on 1 procs for 0 steps with 1426 atoms 187.2% 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 | | 3.205e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11797.0 ave 11797 max 11797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144158.0 ave 144158 max 144158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288316.0 ave 288316 max 288316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288316 Ave neighs/atom = 202.18513 Neighbor list builds = 0 Dangerous builds = 0 1426 -6094.72300611608 eV 2.21834749091737 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05