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 -50.311565 0.0000000) to (35.575649 50.311565 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5804939 4.4392557 4.9815872 Created 812 atoms using lattice units in orthogonal box = (0.0000000 -50.311565 0.0000000) to (35.575649 50.311565 4.9815872) create_atoms CPU = 0.002 seconds 812 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5804939 4.4392557 4.9815872 Created 820 atoms using lattice units in orthogonal box = (0.0000000 -50.311565 0.0000000) to (35.575649 50.311565 4.9815872) create_atoms CPU = 0.001 seconds 820 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 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 = 1632 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 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) = 7.942 | 7.942 | 7.942 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6306.6477 0 -6306.6477 82484.276 296 0 -7032.7428 0 -7032.7428 25594.429 Loop time of 12.2704 on 1 procs for 296 steps with 1632 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6306.64774677695 -7032.73620214992 -7032.74284450431 Force two-norm initial, final = 503.94461 0.28646188 Force max component initial, final = 95.907376 0.029356229 Final line search alpha, max atom move = 1.0000000 0.029356229 Iterations, force evaluations = 296 533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.066 | 12.066 | 12.066 | 0.0 | 98.33 Neigh | 0.073075 | 0.073075 | 0.073075 | 0.0 | 0.60 Comm | 0.070651 | 0.070651 | 0.070651 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06062 | | | 0.49 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10238.0 ave 10238 max 10238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166174.0 ave 166174 max 166174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166174 Ave neighs/atom = 101.82230 Neighbor list builds = 8 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 : 296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.944 | 7.944 | 7.944 Mbytes Step Temp E_pair E_mol TotEng Press Volume 296 0 -7032.7428 0 -7032.7428 25594.429 17832.753 319 0 -7041.0685 0 -7041.0685 10.851664 18051.393 Loop time of 0.568323 on 1 procs for 23 steps with 1632 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 = -7032.74284450431 -7041.06742437663 -7041.06852632129 Force two-norm initial, final = 751.46273 3.1729220 Force max component initial, final = 684.37806 1.4680616 Final line search alpha, max atom move = 0.00027105928 0.00039793171 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55435 | 0.55435 | 0.55435 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002179 | 0.002179 | 0.002179 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0118 | | | 2.08 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10210.0 ave 10210 max 10210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166123.0 ave 166123 max 166123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166123 Ave neighs/atom = 101.79105 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 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) = 7.574 | 7.574 | 7.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7041.0685 0 -7041.0685 10.851664 Loop time of 2.779e-06 on 1 procs for 0 steps with 1632 atoms 179.9% 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 | | 2.779e-06 | | |100.00 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10194.0 ave 10194 max 10194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162945.0 ave 162945 max 162945 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 = 162945 Ave neighs/atom = 99.843750 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) = 7.574 | 7.574 | 7.574 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 -7041.0685 -7041.0685 36.366493 100.89722 4.9196036 10.851664 10.851664 -40.169577 130.65477 -57.930203 2.3088399 4597.8581 Loop time of 3.266e-06 on 1 procs for 0 steps with 1632 atoms 214.3% 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 | | 3.266e-06 | | |100.00 Nlocal: 1632.00 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10194.0 ave 10194 max 10194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162945.0 ave 162945 max 162945 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325890.0 ave 325890 max 325890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325890 Ave neighs/atom = 199.68750 Neighbor list builds = 0 Dangerous builds = 0 1632 -7041.06852632129 eV 2.30883988008168 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13