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 -50.933690 0.0000000) to (36.015557 50.933690 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8910016 4.7160824 4.0017286 Created 648 atoms using lattice units in orthogonal box = (0.0000000 -50.933690 0.0000000) to (36.015557 50.933690 4.0017286) create_atoms CPU = 0.007 seconds 648 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8910016 4.7160824 4.0017286 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -50.933690 0.0000000) to (36.015557 50.933690 4.0017286) create_atoms CPU = 0.006 seconds 650 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 25 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 = 1298 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 25 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) = 7.809 | 7.809 | 7.809 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5316.831 0 -5316.831 60401.367 96 0 -5660.6762 0 -5660.6762 4732.6253 Loop time of 5.55571 on 1 procs for 96 steps with 1298 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 = -5316.83103299261 -5660.67176790793 -5660.67623789612 Force two-norm initial, final = 432.00111 0.22281670 Force max component initial, final = 86.370036 0.049292417 Final line search alpha, max atom move = 1.0000000 0.049292417 Iterations, force evaluations = 96 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4428 | 5.4428 | 5.4428 | 0.0 | 97.97 Neigh | 0.045137 | 0.045137 | 0.045137 | 0.0 | 0.81 Comm | 0.039722 | 0.039722 | 0.039722 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02807 | | | 0.51 Nlocal: 1298.00 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10518.0 ave 10518 max 10518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118026.0 ave 118026 max 118026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118026 Ave neighs/atom = 90.929122 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.817 | 7.817 | 7.817 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -5660.6762 0 -5660.6762 4732.6253 14681.584 99 0 -5660.7745 0 -5660.7745 257.14463 14717.489 Loop time of 0.166572 on 1 procs for 3 steps with 1298 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 = -5660.67623789613 -5660.770051909 -5660.77450313658 Force two-norm initial, final = 87.275428 4.7154585 Force max component initial, final = 79.611918 3.7571238 Final line search alpha, max atom move = 0.00011559585 0.00043430794 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16218 | 0.16218 | 0.16218 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003251 | | | 1.95 Nlocal: 1298.00 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10735.0 ave 10735 max 10735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117972.0 ave 117972 max 117972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117972 Ave neighs/atom = 90.887519 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 25 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) = 7.449 | 7.449 | 7.449 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5660.7745 0 -5660.7745 257.14463 Loop time of 6.054e-06 on 1 procs for 0 steps with 1298 atoms 181.7% 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 | | 6.054e-06 | | |100.00 Nlocal: 1298.00 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10735.0 ave 10735 max 10735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117884.0 ave 117884 max 117884 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 = 117884 Ave neighs/atom = 90.819723 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) = 7.449 | 7.449 | 7.449 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 -5660.7745 -5660.7745 36.01544 102.10557 4.0021705 257.14463 257.14463 303.29979 409.96466 58.169441 2.2244679 562.25109 Loop time of 7.266e-06 on 1 procs for 0 steps with 1298 atoms 289.0% 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 | | 7.266e-06 | | |100.00 Nlocal: 1298.00 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10735.0 ave 10735 max 10735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117884.0 ave 117884 max 117884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235768.0 ave 235768 max 235768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235768 Ave neighs/atom = 181.63945 Neighbor list builds = 0 Dangerous builds = 0 1298 -5660.77450313658 eV 2.22446785977881 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06