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 -37.613681 0.0000000) to (26.594398 37.613681 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0653891 5.9384461 4.9815872 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.613681 0.0000000) to (26.594398 37.613681 4.9815872) create_atoms CPU = 0.001 seconds 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0653891 5.9384461 4.9815872 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.613681 0.0000000) to (26.594398 37.613681 4.9815872) create_atoms CPU = 0.001 seconds 458 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 = 7 19 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 6 atoms, new total = 910 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 = 7 19 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) = 7.289 | 7.289 | 7.289 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3842.6725 0 -3842.6725 15615.775 190 0 -3926.9373 0 -3926.9373 -4849.5233 Loop time of 3.79978 on 1 procs for 190 steps with 910 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 = -3842.67254831097 -3926.93347438191 -3926.93734900924 Force two-norm initial, final = 36.288115 0.20700107 Force max component initial, final = 8.5573879 0.024129618 Final line search alpha, max atom move = 1.0000000 0.024129618 Iterations, force evaluations = 190 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7431 | 3.7431 | 3.7431 | 0.0 | 98.51 Neigh | 0.022207 | 0.022207 | 0.022207 | 0.0 | 0.58 Comm | 0.0198 | 0.0198 | 0.0198 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01468 | | | 0.39 Nlocal: 910.000 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963.00 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93908.0 ave 93908 max 93908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93908 Ave neighs/atom = 103.19560 Neighbor list builds = 5 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 : 190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.293 | 7.293 | 7.293 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190 0 -3926.9373 0 -3926.9373 -4849.5233 9966.2952 202 0 -3927.7641 0 -3927.7641 -16803.514 10029.697 Loop time of 0.157029 on 1 procs for 12 steps with 910 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 = -3926.93734900924 -3927.76261049796 -3927.76414189712 Force two-norm initial, final = 155.96854 0.46901414 Force max component initial, final = 154.13477 0.081493396 Final line search alpha, max atom move = 0.00024967578 2.0346927e-05 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15292 | 0.15292 | 0.15292 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071998 | 0.00071998 | 0.00071998 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00339 | | | 2.16 Nlocal: 910.000 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953.00 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93932.0 ave 93932 max 93932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93932 Ave neighs/atom = 103.22198 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 = 7 19 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) = 6.923 | 6.923 | 6.923 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3927.7641 0 -3927.7641 -16803.514 Loop time of 1.74e-06 on 1 procs for 0 steps with 910 atoms 172.4% 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 | | 1.74e-06 | | |100.00 Nlocal: 910.000 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6830.00 ave 6830 max 6830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92604.0 ave 92604 max 92604 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 = 92604 Ave neighs/atom = 101.76264 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) = 6.923 | 6.923 | 6.923 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 -3927.7641 -3927.7641 26.898694 75.227363 4.956565 -16803.514 -16803.514 10.719752 -50434.214 12.952631 2.3663046 3480.993 Loop time of 1.545e-06 on 1 procs for 0 steps with 910 atoms 194.2% 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 | | 1.545e-06 | | |100.00 Nlocal: 910.000 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6830.00 ave 6830 max 6830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92604.0 ave 92604 max 92604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185208.0 ave 185208 max 185208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185208 Ave neighs/atom = 203.52527 Neighbor list builds = 0 Dangerous builds = 0 910 -3927.76414189712 eV 2.366304590817 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04