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 -34.970442 0.0000000) to (4.9455673 34.970442 4.0380388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9455673 4.6627255 4.0380388 Created 60 atoms using lattice units in orthogonal box = (0.0000000 -34.970442 0.0000000) to (4.9455673 34.970442 4.0380388) create_atoms CPU = 0.002 seconds 60 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9455673 4.6627255 4.0380388 Created 62 atoms using lattice units in orthogonal box = (0.0000000 -34.970442 0.0000000) to (4.9455673 34.970442 4.0380388) create_atoms CPU = 0.001 seconds 62 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 = 2 20 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 = 120 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 = 2 20 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) = 5.169 | 5.169 | 5.169 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -493.64537 0 -493.64537 -101.22596 9 0 -494.03697 0 -494.03697 -450.68204 Loop time of 0.0506249 on 1 procs for 9 steps with 120 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 = -493.645366121523 -494.036612665399 -494.036971606631 Force two-norm initial, final = 1.8783233 0.047365604 Force max component initial, final = 0.94314469 0.011890713 Final line search alpha, max atom move = 1.0000000 0.011890713 Iterations, force evaluations = 9 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048967 | 0.048967 | 0.048967 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000656 | | | 1.30 Nlocal: 120.000 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2504.00 ave 2504 max 2504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8240.00 ave 8240 max 8240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8240 Ave neighs/atom = 68.666667 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 : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.169 | 5.169 | 5.169 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9 0 -494.03697 0 -494.03697 -450.68204 1396.7469 11 0 -494.03804 0 -494.03804 -10.973253 1396.4069 Loop time of 0.0148181 on 1 procs for 2 steps with 120 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -494.036971606631 -494.03796316598 -494.038040311319 Force two-norm initial, final = 2.1128846 0.099918261 Force max component initial, final = 1.9100486 0.079848484 Final line search alpha, max atom move = 0.0013182104 0.00010525710 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013725 | 0.013725 | 0.013725 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029028 | 0.00029028 | 0.00029028 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008033 | | | 5.42 Nlocal: 120.000 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2499.00 ave 2499 max 2499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8232.00 ave 8232 max 8232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8232 Ave neighs/atom = 68.600000 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 = 2 20 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) = 5.050 | 5.050 | 5.050 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -494.03804 0 -494.03804 -10.973253 Loop time of 7.327e-06 on 1 procs for 0 steps with 120 atoms 122.8% 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 | | 7.327e-06 | | |100.00 Nlocal: 120.000 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2499.00 ave 2499 max 2499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8228.00 ave 8228 max 8228 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 = 8228 Ave neighs/atom = 68.566667 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) = 5.050 | 5.050 | 5.050 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 -494.03804 -494.03804 4.9413873 69.982067 4.0380932 -10.973253 -10.973253 24.359817 34.336332 -91.615908 2.4061946 49.798423 Loop time of 6.876e-06 on 1 procs for 0 steps with 120 atoms 261.8% 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 | | 6.876e-06 | | |100.00 Nlocal: 120.000 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2499.00 ave 2499 max 2499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8228.00 ave 8228 max 8228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16456.0 ave 16456 max 16456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16456 Ave neighs/atom = 137.13333 Neighbor list builds = 0 Dangerous builds = 0 120 -494.038040311319 eV 2.40619455397759 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01