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 -31.000086 0.0000000) to (6.3272885 31.000086 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7963731 4.1329675 4.6207982 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -31.000086 0.0000000) to (6.3272885 31.000086 6.9311973) create_atoms CPU = 0.001 seconds 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7963731 4.1329675 4.6207982 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -31.000086 0.0000000) to (6.3272885 31.000086 6.9311973) create_atoms CPU = 0.000 seconds 122 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 = 2 16 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 = 236 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 = 2 16 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) = 7.096 | 7.096 | 7.096 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1013.1555 0 -1013.1555 6406.6937 65 0 -1024.4627 0 -1024.4627 -17572.232 Loop time of 0.334514 on 1 procs for 65 steps with 236 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1013.15552060612 -1024.46169303596 -1024.46270043991 Force two-norm initial, final = 23.981219 0.098027247 Force max component initial, final = 7.3501709 0.020427911 Final line search alpha, max atom move = 1.0000000 0.020427911 Iterations, force evaluations = 65 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32867 | 0.32867 | 0.32867 | 0.0 | 98.25 Neigh | 0.001177 | 0.001177 | 0.001177 | 0.0 | 0.35 Comm | 0.0030777 | 0.0030777 | 0.0030777 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001585 | | | 0.47 Nlocal: 236.000 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305.00 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21392.0 ave 21392 max 21392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21392 Ave neighs/atom = 90.644068 Neighbor list builds = 1 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.096 | 7.096 | 7.096 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -1024.4627 0 -1024.4627 -17572.232 2719.06 71 0 -1024.5671 0 -1024.5671 -4937.201 2696.5439 Loop time of 0.0251646 on 1 procs for 6 steps with 236 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 = -1024.46270043991 -1024.5670666052 -1024.56709834224 Force two-norm initial, final = 35.291548 0.23277873 Force max component initial, final = 26.419407 0.11655666 Final line search alpha, max atom move = 0.0037756965 0.00044008258 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024152 | 0.024152 | 0.024152 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022056 | 0.00022056 | 0.00022056 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000792 | | | 3.15 Nlocal: 236.000 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21250.0 ave 21250 max 21250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21250 Ave neighs/atom = 90.042373 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 = 2 16 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) = 6.727 | 6.727 | 6.727 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1024.5671 0 -1024.5671 -4937.201 Loop time of 1.627e-06 on 1 procs for 0 steps with 236 atoms 122.9% 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 | | 1.627e-06 | | |100.00 Nlocal: 236.000 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21270.0 ave 21270 max 21270 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 = 21270 Ave neighs/atom = 90.127119 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) = 6.727 | 6.727 | 6.727 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 -1024.5671 -1024.5671 6.2980664 62.000172 6.9056944 -4937.201 -4937.201 26.069071 -14768.674 -68.998407 2.2135656 226.2137 Loop time of 1.332e-06 on 1 procs for 0 steps with 236 atoms 150.2% 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 | | 1.332e-06 | | |100.00 Nlocal: 236.000 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21270.0 ave 21270 max 21270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42540.0 ave 42540 max 42540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42540 Ave neighs/atom = 180.25424 Neighbor list builds = 0 Dangerous builds = 0 236 -1024.56709834224 eV 2.21356558857346 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00