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 -36.018387 0.0000000) to (8.4889483 36.018387 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7160824 4.0017286 4.0017286 Created 110 atoms using lattice units in orthogonal box = (0.0000000 -36.018387 0.0000000) to (8.4889483 36.018387 4.0017286) create_atoms CPU = 0.001 seconds 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7160824 4.0017286 4.0017286 Created 110 atoms using lattice units in orthogonal box = (0.0000000 -36.018387 0.0000000) to (8.4889483 36.018387 4.0017286) create_atoms CPU = 0.000 seconds 110 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 = 3 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 4 atoms, new total = 216 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 = 3 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) = 7.030 | 7.030 | 7.030 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -928.76058 0 -928.76058 17198.546 28 0 -939.28127 0 -939.28127 2095.322 Loop time of 0.154298 on 1 procs for 28 steps with 216 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 = -928.760580802358 -939.280742750422 -939.281269677042 Force two-norm initial, final = 30.786049 0.063440023 Force max component initial, final = 8.3580875 0.0084410981 Final line search alpha, max atom move = 1.0000000 0.0084410981 Iterations, force evaluations = 28 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15135 | 0.15135 | 0.15135 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00102 | | | 0.66 Nlocal: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4091.00 ave 4091 max 4091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674.0 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 91.083333 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.030 | 7.030 | 7.030 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -939.28127 0 -939.28127 2095.322 2447.1229 30 0 -939.28285 0 -939.28285 439.65885 2449.5945 Loop time of 0.0160647 on 1 procs for 2 steps with 216 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 = -939.281269677042 -939.282832062647 -939.282848476993 Force two-norm initial, final = 4.2112780 0.075721352 Force max component initial, final = 3.5959773 0.038990346 Final line search alpha, max atom move = 0.0038677043 0.00015080313 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015238 | 0.015238 | 0.015238 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017522 | 0.00017522 | 0.00017522 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006513 | | | 4.05 Nlocal: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4014.00 ave 4014 max 4014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19668.0 ave 19668 max 19668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19668 Ave neighs/atom = 91.055556 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 = 3 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) = 6.661 | 6.661 | 6.661 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -939.28285 0 -939.28285 439.65885 Loop time of 2.192e-06 on 1 procs for 0 steps with 216 atoms 136.9% 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 | | 2.192e-06 | | |100.00 Nlocal: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4014.00 ave 4014 max 4014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19668.0 ave 19668 max 19668 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 = 19668 Ave neighs/atom = 91.055556 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) = 6.661 | 6.661 | 6.661 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 -939.28285 -939.28285 8.4948905 72.036774 4.0029683 439.65885 439.65885 -25.519793 1354.4572 -9.9608782 2.2551143 104.9261 Loop time of 1.983e-06 on 1 procs for 0 steps with 216 atoms 201.7% 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 | | 1.983e-06 | | |100.00 Nlocal: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4014.00 ave 4014 max 4014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19668.0 ave 19668 max 19668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39336.0 ave 39336 max 39336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39336 Ave neighs/atom = 182.11111 Neighbor list builds = 0 Dangerous builds = 0 216 -939.282848476993 eV 2.25511429925611 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00