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_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6584034 3.6584034 3.6584034 Created orthogonal box = (0.0000000 -55.240681 0.0000000) to (39.061060 55.240681 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1675358 6.2993759 5.1737638 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -55.240681 0.0000000) to (39.061060 55.240681 5.1737638) create_atoms CPU = 0.003 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1675358 6.2993759 5.1737638 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -55.240681 0.0000000) to (39.061060 55.240681 5.1737638) create_atoms CPU = 0.002 seconds 916 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 = 11 31 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 = 1828 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_731771351835_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 31 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) = 6.326 | 6.326 | 6.326 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5962.2167 0 -5962.2167 127975.42 501 0 -7174.3578 0 -7174.3578 -60477.865 Loop time of 18.5074 on 1 procs for 501 steps with 1828 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 = -5962.2167376232 -7174.35091243963 -7174.35779620083 Force two-norm initial, final = 2187.6034 0.28900101 Force max component initial, final = 542.43852 0.030566353 Final line search alpha, max atom move = 1.0000000 0.030566353 Iterations, force evaluations = 501 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.259 | 18.259 | 18.259 | 0.0 | 98.66 Neigh | 0.069693 | 0.069693 | 0.069693 | 0.0 | 0.38 Comm | 0.094165 | 0.094165 | 0.094165 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08413 | | | 0.45 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8895.00 ave 8895 max 8895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125896.0 ave 125896 max 125896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125896 Ave neighs/atom = 68.870897 Neighbor list builds = 10 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 : 501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.328 | 6.328 | 6.328 Mbytes Step Temp E_pair E_mol TotEng Press Volume 501 0 -7174.3578 0 -7174.3578 -60477.865 22327.476 607 0 -7243.6103 0 -7243.6103 -363.68369 21740.846 Loop time of 2.1943 on 1 procs for 106 steps with 1828 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 = -7174.35779620086 -7243.60322706939 -7243.61028061368 Force two-norm initial, final = 1806.8406 15.976207 Force max component initial, final = 1335.5033 10.822414 Final line search alpha, max atom move = 4.8518561e-05 0.00052508797 Iterations, force evaluations = 106 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0994 | 2.0994 | 2.0994 | 0.0 | 95.67 Neigh | 0.035474 | 0.035474 | 0.035474 | 0.0 | 1.62 Comm | 0.009734 | 0.009734 | 0.009734 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04971 | | | 2.27 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9030.00 ave 9030 max 9030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130052.0 ave 130052 max 130052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130052 Ave neighs/atom = 71.144420 Neighbor list builds = 5 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 = 11 29 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) = 6.210 | 6.210 | 6.210 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7243.6103 0 -7243.6103 -363.68369 Loop time of 2.135e-06 on 1 procs for 0 steps with 1828 atoms 187.4% 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 | | 2.135e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9076.00 ave 9076 max 9076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128160.0 ave 128160 max 128160 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 = 128160 Ave neighs/atom = 70.109409 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) = 6.210 | 6.210 | 6.210 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 -7243.6103 -7243.6103 36.93543 105.0336 5.6040893 -363.68369 -363.68369 -754.14909 -628.64362 291.74165 2.3318121 3880.2652 Loop time of 2.639e-06 on 1 procs for 0 steps with 1828 atoms 227.4% 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 | | 2.639e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9076.00 ave 9076 max 9076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128160.0 ave 128160 max 128160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 256320.0 ave 256320 max 256320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256320 Ave neighs/atom = 140.21882 Neighbor list builds = 0 Dangerous builds = 0 1828 -7243.61028061367 eV 2.33181206161464 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21