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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -65.850566 0.0000000) to (46.563382 65.850566 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3234222 6.0972746 5.1737091 Created 1295 atoms using lattice units in orthogonal box = (0.0000000 -65.850566 0.0000000) to (46.563382 65.850566 5.1737091) create_atoms CPU = 0.004 seconds 1295 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3234222 6.0972746 5.1737091 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -65.850566 0.0000000) to (46.563382 65.850566 5.1737091) create_atoms CPU = 0.003 seconds 1299 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 = 13 37 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 0 atoms, new total = 2594 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 = 13 37 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) = 6.502 | 6.502 | 6.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9962.8001 0 -9962.8001 42522.079 1420 0 -10547.869 0 -10547.869 -64748.934 Loop time of 73.0716 on 1 procs for 1420 steps with 2594 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 = -9962.80005210403 -10547.8589479068 -10547.8688266144 Force two-norm initial, final = 811.57630 0.35474924 Force max component initial, final = 221.74266 0.10396854 Final line search alpha, max atom move = 0.80205254 0.083388228 Iterations, force evaluations = 1420 2715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.092 | 72.092 | 72.092 | 0.0 | 98.66 Neigh | 0.30616 | 0.30616 | 0.30616 | 0.0 | 0.42 Comm | 0.35244 | 0.35244 | 0.35244 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.321 | | | 0.44 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11889.0 ave 11889 max 11889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175372.0 ave 175372 max 175372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175372 Ave neighs/atom = 67.606785 Neighbor list builds = 31 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 : 1420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.512 | 6.512 | 6.512 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1420 0 -10547.869 0 -10547.869 -64748.934 31727.513 1465 0 -10606.362 0 -10606.362 1.7785561 30302.165 Loop time of 1.29873 on 1 procs for 45 steps with 2594 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 = -10547.8688266144 -10606.355805563 -10606.3618696988 Force two-norm initial, final = 2500.7601 5.4181038 Force max component initial, final = 2161.8900 2.6724169 Final line search alpha, max atom move = 5.9747337e-05 0.00015966979 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2568 | 1.2568 | 1.2568 | 0.0 | 96.77 Neigh | 0.01002 | 0.01002 | 0.01002 | 0.0 | 0.77 Comm | 0.00466 | 0.00466 | 0.00466 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02721 | | | 2.09 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12376.0 ave 12376 max 12376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180868.0 ave 180868 max 180868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180868 Ave neighs/atom = 69.725520 Neighbor list builds = 1 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 = 13 37 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) = 6.395 | 6.395 | 6.395 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10606.362 0 -10606.362 1.7785561 Loop time of 1.912e-06 on 1 procs for 0 steps with 2594 atoms 156.9% 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 | | 1.912e-06 | | |100.00 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12382.0 ave 12382 max 12382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180822.0 ave 180822 max 180822 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 = 180822 Ave neighs/atom = 69.707787 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) = 6.395 | 6.395 | 6.395 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 -10606.362 -10606.362 46.147373 132.76802 4.9457617 1.7785561 1.7785561 -102.60487 -27.133565 135.0741 2.2484171 7562.7211 Loop time of 2.243e-06 on 1 procs for 0 steps with 2594 atoms 222.9% 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 | | 2.243e-06 | | |100.00 Nlocal: 2594.00 ave 2594 max 2594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12382.0 ave 12382 max 12382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180822.0 ave 180822 max 180822 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361644.0 ave 361644 max 361644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361644 Ave neighs/atom = 139.41557 Neighbor list builds = 0 Dangerous builds = 0 2594 -10606.3618696988 eV 2.2484171399717 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:15