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 -35.613616 0.0000000) to (12.591315 35.613616 4.0851619) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6389054 3.7488017 4.0851619 Created 151 atoms using lattice units in orthogonal box = (0.0000000 -35.613616 0.0000000) to (12.591315 35.613616 4.0851619) create_atoms CPU = 0.001 seconds 151 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6389054 3.7488017 4.0851619 Created 153 atoms using lattice units in orthogonal box = (0.0000000 -35.613616 0.0000000) to (12.591315 35.613616 4.0851619) create_atoms CPU = 0.000 seconds 153 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 = 5 27 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 = 304 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 = 5 27 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) = 4.289 | 4.289 | 4.289 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1168.2093 0 -1168.2093 71753.51 51 0 -1262.0007 0 -1262.0007 5355.3846 Loop time of 1.54602 on 1 procs for 51 steps with 304 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1168.20926954328 -1261.99943814593 -1262.00067906532 Force two-norm initial, final = 236.68656 0.15620968 Force max component initial, final = 60.487380 0.035503331 Final line search alpha, max atom move = 1.0000000 0.035503331 Iterations, force evaluations = 51 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5405 | 1.5405 | 1.5405 | 0.0 | 99.65 Neigh | 0.0015551 | 0.0015551 | 0.0015551 | 0.0 | 0.10 Comm | 0.0019278 | 0.0019278 | 0.0019278 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002 | | | 0.13 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1962.00 ave 1962 max 1962 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: 17482.0 ave 17482 max 17482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17482 Ave neighs/atom = 57.506579 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.289 | 4.289 | 4.289 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -1262.0007 0 -1262.0007 5355.3846 3663.755 62 0 -1262.1453 0 -1262.1453 80.574614 3674.7114 Loop time of 0.240454 on 1 procs for 11 steps with 304 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 = -1262.00067906532 -1262.14455505305 -1262.14532751165 Force two-norm initial, final = 34.234430 0.43570812 Force max component initial, final = 33.488745 0.22257881 Final line search alpha, max atom move = 0.00044510883 9.9071795e-05 Iterations, force evaluations = 11 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23881 | 0.23881 | 0.23881 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001375 | | | 0.57 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1965.00 ave 1965 max 1965 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: 17480.0 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17480 Ave neighs/atom = 57.500000 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 = 5 27 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) = 3.921 | 3.921 | 3.921 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1262.1453 0 -1262.1453 80.574614 Loop time of 1.746e-06 on 1 procs for 0 steps with 304 atoms 171.8% 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 | | 1.746e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1980.00 ave 1980 max 1980 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: 17464.0 ave 17464 max 17464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17464 Ave neighs/atom = 57.447368 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) = 3.921 | 3.921 | 3.921 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 -1262.1453 -1262.1453 12.56746 71.847419 4.0697203 80.574614 80.574614 85.674761 97.889484 58.159596 2.2933426 216.91583 Loop time of 1.293e-06 on 1 procs for 0 steps with 304 atoms 77.3% 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 | | 1.293e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1980.00 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8732.00 ave 8732 max 8732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17464.0 ave 17464 max 17464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17464 Ave neighs/atom = 57.447368 Neighbor list builds = 0 Dangerous builds = 0 304 -1262.14532751165 eV 2.29334262544876 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01