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 -55.476130 0.0000000) to (33.969896 55.476130 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4790155 5.3683169 5.7522415 Created 1491 atoms using lattice units in orthogonal box = (0.0000000 -55.476130 0.0000000) to (33.969896 55.476130 8.6283622) create_atoms CPU = 0.003 seconds 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4790155 5.3683169 5.7522415 Created 1491 atoms using lattice units in orthogonal box = (0.0000000 -55.476130 0.0000000) to (33.969896 55.476130 8.6283622) create_atoms CPU = 0.002 seconds 1491 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 28 3 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 42 atoms, new total = 2940 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 28 3 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) = 8.838 | 8.838 | 8.838 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12500.225 0 -12500.225 -643.76389 192 0 -12671.642 0 -12671.642 -22379.923 Loop time of 15.2164 on 1 procs for 192 steps with 2940 atoms 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12500.2247382529 -12671.6324958829 -12671.6420860018 Force two-norm initial, final = 37.971636 0.28007757 Force max component initial, final = 9.3999189 0.019079295 Final line search alpha, max atom move = 1.0000000 0.019079295 Iterations, force evaluations = 192 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.082 | 15.082 | 15.082 | 0.0 | 99.11 Neigh | 0.045877 | 0.045877 | 0.045877 | 0.0 | 0.30 Comm | 0.040532 | 0.040532 | 0.040532 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04833 | | | 0.32 Nlocal: 2940.00 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11599.0 ave 11599 max 11599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302553.0 ave 302553 max 302553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302553 Ave neighs/atom = 102.90918 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 : 192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.220 | 9.220 | 9.220 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192 0 -12671.642 0 -12671.642 -22379.923 32520.614 207 0 -12677.511 0 -12677.511 2597.2944 32085.823 Loop time of 0.660072 on 1 procs for 15 steps with 2940 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12671.6420860018 -12677.5079064895 -12677.5111968292 Force two-norm initial, final = 909.60490 4.7232581 Force max component initial, final = 850.88069 3.2574607 Final line search alpha, max atom move = 8.0388595e-05 0.00026186269 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64888 | 0.64888 | 0.64888 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009701 | | | 1.47 Nlocal: 2940.00 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11606.0 ave 11606 max 11606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302487.0 ave 302487 max 302487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302487 Ave neighs/atom = 102.88673 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 28 3 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) = 8.853 | 8.853 | 8.853 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12677.511 0 -12677.511 2597.2944 Loop time of 2.115e-06 on 1 procs for 0 steps with 2940 atoms 189.1% 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 | | 2.115e-06 | | |100.00 Nlocal: 2940.00 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11761.0 ave 11761 max 11761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304842.0 ave 304842 max 304842 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 = 304842 Ave neighs/atom = 103.68776 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) = 8.853 | 8.853 | 8.853 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 -12677.511 -12677.511 34.001269 110.95226 8.5051485 2597.2944 2597.2944 162.80857 7495.9162 133.15838 2.2538416 12349.947 Loop time of 4.797e-06 on 1 procs for 0 steps with 2940 atoms 145.9% 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 | | 4.797e-06 | | |100.00 Nlocal: 2940.00 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11761.0 ave 11761 max 11761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304842.0 ave 304842 max 304842 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609684.0 ave 609684 max 609684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609684 Ave neighs/atom = 207.37551 Neighbor list builds = 0 Dangerous builds = 0 2940 -12677.5111968292 eV 2.25384155060686 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16