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 = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0.0000000 -32.013829 0.0000000) to (4.0017286 32.013829 2.8296494) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0017286 4.0017286 2.8296494 Created 32 atoms using lattice units in orthogonal box = (0.0000000 -32.013829 0.0000000) to (4.0017286 32.013829 2.8296494) create_atoms CPU = 0.000 seconds 32 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0017286 4.0017286 2.8296494 Created 34 atoms using lattice units in orthogonal box = (0.0000000 -32.013829 0.0000000) to (4.0017286 32.013829 2.8296494) create_atoms CPU = 0.000 seconds 34 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 = 1 16 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 2 atoms, new total = 64 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 = 1 16 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) = 6.959 | 6.959 | 6.959 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -280.0364 0 -280.0364 0.033748196 1 0 -280.0364 0 -280.0364 0.033748196 Loop time of 0.00265019 on 1 procs for 1 steps with 64 atoms 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -280.036401424696 -280.036401424696 -280.036401424695 Force two-norm initial, final = 6.4512691e-08 1.9550952e-08 Force max component initial, final = 3.2169958e-08 9.5428354e-09 Final line search alpha, max atom move = 1.0000000 9.5428354e-09 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025358 | 0.0025358 | 0.0025358 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.3472e-05 | 6.3472e-05 | 6.3472e-05 | 0.0 | 2.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.092e-05 | | | 1.92 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2867.00 ave 2867 max 2867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5760.00 ave 5760 max 5760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5760 Ave neighs/atom = 90.000000 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.959 | 6.959 | 6.959 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -280.0364 0 -280.0364 0.033748196 725.01648 2 0 -280.0364 0 -280.0364 -2.2668586e-05 725.0165 Loop time of 0.00266881 on 1 procs for 1 steps with 64 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 = -280.036401424695 -280.036401424695 -280.036401424683 Force two-norm initial, final = 2.6451494e-05 4.5108215e-08 Force max component initial, final = 1.5306260e-05 4.0084888e-08 Final line search alpha, max atom move = 1.0000000 4.0084888e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024403 | 0.0024403 | 0.0024403 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.9905e-05 | 5.9905e-05 | 5.9905e-05 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001686 | | | 6.32 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2867.00 ave 2867 max 2867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5760.00 ave 5760 max 5760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5760 Ave neighs/atom = 90.000000 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 = 1 16 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) = 6.591 | 6.591 | 6.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -280.0364 0 -280.0364 -2.2668605e-05 Loop time of 2.356e-06 on 1 procs for 0 steps with 64 atoms 127.3% 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 | | 2.356e-06 | | |100.00 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2867.00 ave 2867 max 2867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5760.00 ave 5760 max 5760 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 = 5760 Ave neighs/atom = 90.000000 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) = 6.591 | 6.591 | 6.591 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 -280.0364 -280.0364 4.0017286 64.027658 2.8296495 -2.2668605e-05 -2.2668605e-05 1.4109401e-05 -8.8581539e-05 6.466322e-06 2.4505483 2.2841534e-17 Loop time of 1.902e-06 on 1 procs for 0 steps with 64 atoms 210.3% 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 | | 1.902e-06 | | |100.00 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2867.00 ave 2867 max 2867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5760.00 ave 5760 max 5760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11520.0 ave 11520 max 11520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11520 Ave neighs/atom = 180.00000 Neighbor list builds = 0 Dangerous builds = 0 64 -280.036401424683 eV 2.45054831084574 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00