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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -49.455673 0.0000000) to (20.190194 49.455673 6.9940883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8456465 4.2861583 4.6627255 Created 600 atoms using lattice units in orthogonal box = (0.0000000 -49.455673 0.0000000) to (20.190194 49.455673 6.9940883) create_atoms CPU = 0.005 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8456465 4.2861583 4.6627255 Created 602 atoms using lattice units in orthogonal box = (0.0000000 -49.455673 0.0000000) to (20.190194 49.455673 6.9940883) create_atoms CPU = 0.004 seconds 602 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 28 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 2 atoms, new total = 1200 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_699257350704_001#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 28 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.471 | 5.471 | 5.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3720.0724 0 -3720.0724 198289.86 150 0 -4925.2993 0 -4925.2993 2782.8161 Loop time of 8.17618 on 1 procs for 150 steps with 1200 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3720.07242873312 -4925.29464385939 -4925.29930814724 Force two-norm initial, final = 2905.5135 0.32661917 Force max component initial, final = 768.86809 0.089794899 Final line search alpha, max atom move = 1.0000000 0.089794899 Iterations, force evaluations = 150 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0792 | 8.0792 | 8.0792 | 0.0 | 98.81 Neigh | 0.010094 | 0.010094 | 0.010094 | 0.0 | 0.12 Comm | 0.045372 | 0.045372 | 0.045372 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04147 | | | 0.51 Nlocal: 1200.00 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948.00 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82234.0 ave 82234 max 82234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82234 Ave neighs/atom = 68.528333 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 : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.471 | 5.471 | 5.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150 0 -4925.2993 0 -4925.2993 2782.8161 13967.469 153 0 -4925.3693 0 -4925.3693 420.8677 13986.217 Loop time of 0.136465 on 1 procs for 3 steps with 1200 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 = -4925.29930814724 -4925.36468415211 -4925.36932439027 Force two-norm initial, final = 58.837296 6.8886578 Force max component initial, final = 57.760648 5.7431725 Final line search alpha, max atom move = 0.00011738444 0.00067415909 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13358 | 0.13358 | 0.13358 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006162 | 0.0006162 | 0.0006162 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002265 | | | 1.66 Nlocal: 1200.00 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5944.00 ave 5944 max 5944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82236.0 ave 82236 max 82236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82236 Ave neighs/atom = 68.530000 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 28 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (4) 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) = 5.349 | 5.349 | 5.349 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4925.3693 0 -4925.3693 420.8677 Loop time of 6.585e-06 on 1 procs for 0 steps with 1200 atoms 197.4% 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 | | 6.585e-06 | | |100.00 Nlocal: 1200.00 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946.00 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82208.0 ave 82208 max 82208 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 = 82208 Ave neighs/atom = 68.506667 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) = 5.349 | 5.349 | 5.349 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 -4925.3693 -4925.3693 20.178596 99.145305 6.9909655 420.8677 420.8677 357.88584 659.4593 245.25795 2.2180797 678.22023 Loop time of 9.632e-06 on 1 procs for 0 steps with 1200 atoms 197.3% 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 | | 9.632e-06 | | |100.00 Nlocal: 1200.00 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946.00 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82208.0 ave 82208 max 82208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164416.0 ave 164416 max 164416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164416 Ave neighs/atom = 137.01333 Neighbor list builds = 0 Dangerous builds = 0 1200 -4925.36932439027 eV 2.21807974582827 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10