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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 -38.322216 0.0000000) to (13.548949 38.322216 4.0851619) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9268906 4.3547972 4.0851619 Created 175 atoms using lattice units in orthogonal box = (0.0000000 -38.322216 0.0000000) to (13.548949 38.322216 4.0851619) create_atoms CPU = 0.001 seconds 175 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9268906 4.3547972 4.0851619 Created 177 atoms using lattice units in orthogonal box = (0.0000000 -38.322216 0.0000000) to (13.548949 38.322216 4.0851619) create_atoms CPU = 0.000 seconds 177 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 6 29 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 352 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_473463498269_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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 6 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.300 | 4.300 | 4.300 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1402.165 0 -1402.165 49789.862 115 0 -1461.8497 0 -1461.8497 7539.0564 Loop time of 4.08473 on 1 procs for 115 steps with 352 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 = -1402.16495874066 -1461.84836655 -1461.84969238491 Force two-norm initial, final = 117.48891 0.15972927 Force max component initial, final = 49.226160 0.052936333 Final line search alpha, max atom move = 1.0000000 0.052936333 Iterations, force evaluations = 115 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0752 | 4.0752 | 4.0752 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046217 | 0.0046217 | 0.0046217 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004898 | | | 0.12 Nlocal: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2130.00 ave 2130 max 2130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20264.0 ave 20264 max 20264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20264 Ave neighs/atom = 57.568182 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 : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.303 | 4.303 | 4.303 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115 0 -1461.8497 0 -1461.8497 7539.0564 4242.2426 123 0 -1461.9984 0 -1461.9984 292.50874 4258.5838 Loop time of 0.204094 on 1 procs for 8 steps with 352 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 = -1461.84969238491 -1461.99822422738 -1461.9984029544 Force two-norm initial, final = 47.364014 1.7907549 Force max component initial, final = 46.392271 1.4824261 Final line search alpha, max atom move = 0.0084478723 0.012523347 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20264 | 0.20264 | 0.20264 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024316 | 0.00024316 | 0.00024316 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001209 | | | 0.59 Nlocal: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2528.00 ave 2528 max 2528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20212.0 ave 20212 max 20212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20212 Ave neighs/atom = 57.420455 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 6 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 3.934 | 3.934 | 3.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1461.9984 0 -1461.9984 292.50874 Loop time of 2.066e-06 on 1 procs for 0 steps with 352 atoms 145.2% 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 | | 2.066e-06 | | |100.00 Nlocal: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2512.00 ave 2512 max 2512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20196.0 ave 20196 max 20196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20196 Ave neighs/atom = 57.375000 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) = 3.934 | 3.934 | 3.934 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 -1461.9984 -1461.9984 13.535219 77.16475 4.0773778 292.50874 292.50874 -16.9715 337.83786 556.65985 2.2678768 282.15291 Loop time of 1.887e-06 on 1 procs for 0 steps with 352 atoms 106.0% 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 | | 1.887e-06 | | |100.00 Nlocal: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2512.00 ave 2512 max 2512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10098.0 ave 10098 max 10098 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20196.0 ave 20196 max 20196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20196 Ave neighs/atom = 57.375000 Neighbor list builds = 0 Dangerous builds = 0 352 -1461.9984029544 eV 2.26787676462305 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04