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 -36.015557 0.0000000) to (8.4889483 36.015557 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7160824 4.0017286 4.0017286 Created 108 atoms using lattice units in orthogonal box = (0.0000000 -36.015557 0.0000000) to (8.4889483 36.015557 4.0017286) create_atoms CPU = 0.002 seconds 108 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7160824 4.0017286 4.0017286 Created 110 atoms using lattice units in orthogonal box = (0.0000000 -36.015557 0.0000000) to (8.4889483 36.015557 4.0017286) create_atoms CPU = 0.001 seconds 110 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 = 3 18 1 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 = 218 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 = 3 18 1 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) = 7.027 | 7.027 | 7.027 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -836.21418 0 -836.21418 157467.33 33 0 -947.77614 0 -947.77614 18778.626 Loop time of 0.337077 on 1 procs for 33 steps with 218 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 = -836.214182883981 -947.775351343761 -947.77613718167 Force two-norm initial, final = 267.80560 0.088308234 Force max component initial, final = 77.940960 0.012032707 Final line search alpha, max atom move = 1.0000000 0.012032707 Iterations, force evaluations = 33 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32549 | 0.32549 | 0.32549 | 0.0 | 96.56 Neigh | 0.0025969 | 0.0025969 | 0.0025969 | 0.0 | 0.77 Comm | 0.0055968 | 0.0055968 | 0.0055968 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003391 | | | 1.01 Nlocal: 218.000 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20044.0 ave 20044 max 20044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20044 Ave neighs/atom = 91.944954 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.027 | 7.027 | 7.027 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -947.77614 0 -947.77614 18778.626 2446.9306 43 0 -947.99339 0 -947.99339 -209.02616 2472.8497 Loop time of 0.0850045 on 1 procs for 10 steps with 218 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -947.77613718167 -947.993271847679 -947.993387542916 Force two-norm initial, final = 53.445570 0.67418335 Force max component initial, final = 44.778584 0.42802528 Final line search alpha, max atom move = 0.0012039975 0.00051534137 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080128 | 0.080128 | 0.080128 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001344 | 0.001344 | 0.001344 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003532 | | | 4.16 Nlocal: 218.000 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105.00 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19936.0 ave 19936 max 19936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19936 Ave neighs/atom = 91.449541 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 = 3 18 1 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) = 6.659 | 6.659 | 6.659 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -947.99339 0 -947.99339 -209.02616 Loop time of 6.154e-06 on 1 procs for 0 steps with 218 atoms 178.7% 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 | | 6.154e-06 | | |100.00 Nlocal: 218.000 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105.00 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19840.0 ave 19840 max 19840 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 = 19840 Ave neighs/atom = 91.009174 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) = 6.659 | 6.659 | 6.659 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 -947.99339 -947.99339 8.4965596 72.69608 4.003535 -209.02616 -209.02616 -243.88813 -105.74461 -277.44573 2.256754 105.1659 Loop time of 9.552e-06 on 1 procs for 0 steps with 218 atoms 429.2% 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 | | 9.552e-06 | | |100.00 Nlocal: 218.000 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105.00 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19840.0 ave 19840 max 19840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39680.0 ave 39680 max 39680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39680 Ave neighs/atom = 182.01835 Neighbor list builds = 0 Dangerous builds = 0 218 -947.993387542916 eV 2.25675399946357 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00