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 -56.798834 0.0000000) to (28.399417 56.798834 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9322269 3.9322269 3.5225141 Created 520 atoms using lattice units in orthogonal box = (0.0000000 -56.798834 0.0000000) to (28.399417 56.798834 3.5225141) create_atoms CPU = 0.001 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9322269 3.9322269 3.5225141 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -56.798834 0.0000000) to (28.399417 56.798834 3.5225141) create_atoms CPU = 0.001 seconds 522 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 28 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 10 atoms, new total = 1032 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 28 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) = 7.731 | 7.731 | 7.731 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4303.1403 0 -4303.1403 23200.818 39 0 -4399.8334 0 -4399.8334 -6972.525 Loop time of 0.930129 on 1 procs for 39 steps with 1032 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4303.14029705441 -4399.82917428549 -4399.83338733755 Force two-norm initial, final = 250.33312 0.29208650 Force max component initial, final = 87.790250 0.084611783 Final line search alpha, max atom move = 1.0000000 0.084611783 Iterations, force evaluations = 39 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91815 | 0.91815 | 0.91815 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070148 | 0.0070148 | 0.0070148 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004969 | | | 0.53 Nlocal: 1032.00 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9204.00 ave 9204 max 9204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102884.0 ave 102884 max 102884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102884 Ave neighs/atom = 99.693798 Neighbor list builds = 0 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.731 | 7.731 | 7.731 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -4399.8334 0 -4399.8334 -6972.525 11364.009 323 0 -4453.0413 0 -4453.0413 1119.714 11774.077 Loop time of 4.42161 on 1 procs for 284 steps with 1032 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4399.83338733755 -4453.03747297916 -4453.04128097083 Force two-norm initial, final = 105.66758 16.506988 Force max component initial, final = 93.580926 12.267600 Final line search alpha, max atom move = 0.00057212405 0.0070185889 Iterations, force evaluations = 284 317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1993 | 4.1993 | 4.1993 | 0.0 | 94.97 Neigh | 0.077615 | 0.077615 | 0.077615 | 0.0 | 1.76 Comm | 0.027972 | 0.027972 | 0.027972 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1167 | | | 2.64 Nlocal: 1032.00 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9844.00 ave 9844 max 9844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97168.0 ave 97168 max 97168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97168 Ave neighs/atom = 94.155039 Neighbor list builds = 14 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 = 6 32 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) = 6.986 | 6.986 | 6.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4453.0413 0 -4453.0413 1119.714 Loop time of 1.856e-06 on 1 procs for 0 steps with 1032 atoms 161.6% 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 | | 1.856e-06 | | |100.00 Nlocal: 1032.00 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9874.00 ave 9874 max 9874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95104.0 ave 95104 max 95104 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 = 95104 Ave neighs/atom = 92.155039 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) = 6.986 | 6.986 | 6.986 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 -4453.0413 -4453.0413 23.273259 127.8226 3.9578747 1119.714 1119.714 1368.015 1105.783 885.34415 2.2043774 1004.3707 Loop time of 2.591e-06 on 1 procs for 0 steps with 1032 atoms 231.6% 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 | | 2.591e-06 | | |100.00 Nlocal: 1032.00 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9874.00 ave 9874 max 9874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95104.0 ave 95104 max 95104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190208.0 ave 190208 max 190208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190208 Ave neighs/atom = 184.31008 Neighbor list builds = 0 Dangerous builds = 0 1032 -4453.04128097083 eV 2.20437744439729 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05