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 -57.237602 0.0000000) to (20.235303 57.237602 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5187190 6.0702812 4.9815872 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.237602 0.0000000) to (20.235303 57.237602 4.9815872) create_atoms CPU = 0.002 seconds 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5187190 6.0702812 4.9815872 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.237602 0.0000000) to (20.235303 57.237602 4.9815872) create_atoms CPU = 0.001 seconds 530 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 = 5 28 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 8 atoms, new total = 1052 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 = 5 28 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) = 7.773 | 7.773 | 7.773 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4471.9625 0 -4471.9625 6266.977 375 0 -4536.1354 0 -4536.1354 -10541.102 Loop time of 9.35667 on 1 procs for 375 steps with 1052 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4471.9624777947 -4536.13118557372 -4536.13543945675 Force two-norm initial, final = 32.561925 0.21169120 Force max component initial, final = 8.5881703 0.037214672 Final line search alpha, max atom move = 1.0000000 0.037214672 Iterations, force evaluations = 375 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2325 | 9.2325 | 9.2325 | 0.0 | 98.67 Neigh | 0.038376 | 0.038376 | 0.038376 | 0.0 | 0.41 Comm | 0.051251 | 0.051251 | 0.051251 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03452 | | | 0.37 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8308.00 ave 8308 max 8308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107762.0 ave 107762 max 107762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107762 Ave neighs/atom = 102.43536 Neighbor list builds = 7 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 : 375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.774 | 7.774 | 7.774 Mbytes Step Temp E_pair E_mol TotEng Press Volume 375 0 -4536.1354 0 -4536.1354 -10541.102 11539.55 383 0 -4536.7206 0 -4536.7206 4755.7375 11462.18 Loop time of 0.130023 on 1 procs for 8 steps with 1052 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 = -4536.13543945675 -4536.71959743367 -4536.72064472724 Force two-norm initial, final = 190.59407 0.91201608 Force max component initial, final = 172.22851 0.63256707 Final line search alpha, max atom move = 0.00011515824 7.2845310e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12683 | 0.12683 | 0.12683 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060294 | 0.00060294 | 0.00060294 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002591 | | | 1.99 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8296.00 ave 8296 max 8296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107758.0 ave 107758 max 107758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107758 Ave neighs/atom = 102.43156 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 = 5 28 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) = 7.406 | 7.406 | 7.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4536.7206 0 -4536.7206 4755.7375 Loop time of 1.666e-06 on 1 procs for 0 steps with 1052 atoms 180.1% 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 | | 1.666e-06 | | |100.00 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8336.00 ave 8336 max 8336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108300.0 ave 108300 max 108300 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 = 108300 Ave neighs/atom = 102.94677 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) = 7.406 | 7.406 | 7.406 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 -4536.7206 -4536.7206 20.235558 114.4752 4.9481244 4755.7375 4755.7375 88.42095 14158.258 20.53333 2.3088155 3885.7883 Loop time of 1.587e-06 on 1 procs for 0 steps with 1052 atoms 189.0% 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 | | 1.587e-06 | | |100.00 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8336.00 ave 8336 max 8336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108300.0 ave 108300 max 108300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216600.0 ave 216600 max 216600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216600 Ave neighs/atom = 205.89354 Neighbor list builds = 0 Dangerous builds = 0 1052 -4536.72064472724 eV 2.30881546059975 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09