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 -46.062849 0.0000000) to (21.714235 46.062849 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5714180 5.6568411 4.9815872 Created 454 atoms using lattice units in orthogonal box = (0.0000000 -46.062849 0.0000000) to (21.714235 46.062849 4.9815872) create_atoms CPU = 0.002 seconds 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5714180 5.6568411 4.9815872 Created 462 atoms using lattice units in orthogonal box = (0.0000000 -46.062849 0.0000000) to (21.714235 46.062849 4.9815872) create_atoms CPU = 0.001 seconds 462 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 = 6 23 2 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 = 916 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 = 6 23 2 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) = 7.314 | 7.314 | 7.314 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3702.6413 0 -3702.6413 76835.321 136 0 -3941.1741 0 -3941.1741 7725.4465 Loop time of 2.69792 on 1 procs for 136 steps with 916 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 = -3702.64128090652 -3941.17017975595 -3941.17411705214 Force two-norm initial, final = 263.20153 0.21173067 Force max component initial, final = 54.768756 0.033820914 Final line search alpha, max atom move = 1.0000000 0.033820914 Iterations, force evaluations = 136 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6587 | 2.6587 | 2.6587 | 0.0 | 98.55 Neigh | 0.013216 | 0.013216 | 0.013216 | 0.0 | 0.49 Comm | 0.015204 | 0.015204 | 0.015204 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01083 | | | 0.40 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107.00 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95286.0 ave 95286 max 95286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95286 Ave neighs/atom = 104.02402 Neighbor list builds = 3 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 : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.316 | 7.316 | 7.316 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136 0 -3941.1741 0 -3941.1741 7725.4465 9965.3619 167 0 -3945.9382 0 -3945.9382 678.83929 9992.3696 Loop time of 0.408312 on 1 procs for 31 steps with 916 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 = -3941.17411705214 -3945.93509894438 -3945.9382387603 Force two-norm initial, final = 286.46294 8.8136568 Force max component initial, final = 255.78472 6.7217358 Final line search alpha, max atom move = 0.00011761078 0.00079054858 Iterations, force evaluations = 31 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38883 | 0.38883 | 0.38883 | 0.0 | 95.23 Neigh | 0.0087393 | 0.0087393 | 0.0087393 | 0.0 | 2.14 Comm | 0.0021824 | 0.0021824 | 0.0021824 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008558 | | | 2.10 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187.00 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95398.0 ave 95398 max 95398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95398 Ave neighs/atom = 104.14629 Neighbor list builds = 2 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 = 6 24 2 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) = 6.948 | 6.948 | 6.948 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3945.9382 0 -3945.9382 678.83929 Loop time of 1.597e-06 on 1 procs for 0 steps with 916 atoms 187.9% 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 | | 1.597e-06 | | |100.00 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191.00 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95270.0 ave 95270 max 95270 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 = 95270 Ave neighs/atom = 104.00655 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) = 6.948 | 6.948 | 6.948 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 -3945.9382 -3945.9382 21.254136 94.455399 4.9773508 678.83929 678.83929 279.88082 679.79053 1076.8465 2.2807815 3217.0697 Loop time of 1.65e-06 on 1 procs for 0 steps with 916 atoms 181.8% 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 | | 1.65e-06 | | |100.00 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191.00 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95270.0 ave 95270 max 95270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190540.0 ave 190540 max 190540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190540 Ave neighs/atom = 208.01310 Neighbor list builds = 0 Dangerous builds = 0 916 -3945.9382387603 eV 2.28078145508582 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04