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 = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0.0000000 -51.398480 0.0000000) to (36.342195 51.398480 4.0380216) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9353598 4.7588541 4.0380216 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -51.398480 0.0000000) to (36.342195 51.398480 4.0380216) create_atoms CPU = 0.002 seconds 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9353598 4.7588541 4.0380216 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -51.398480 0.0000000) to (36.342195 51.398480 4.0380216) create_atoms CPU = 0.002 seconds 650 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 = 10 29 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 4 atoms, new total = 1296 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 = 10 29 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) = 5.454 | 5.454 | 5.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5075.5577 0 -5075.5577 32622.996 31 0 -5185.5716 0 -5185.5716 1785.6941 Loop time of 0.714416 on 1 procs for 31 steps with 1296 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5075.55769910691 -5185.5676890737 -5185.57157188453 Force two-norm initial, final = 207.46612 0.20216431 Force max component initial, final = 62.422328 0.031343515 Final line search alpha, max atom move = 1.0000000 0.031343515 Iterations, force evaluations = 31 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69969 | 0.69969 | 0.69969 | 0.0 | 97.94 Neigh | 0.0052197 | 0.0052197 | 0.0052197 | 0.0 | 0.73 Comm | 0.0051042 | 0.0051042 | 0.0051042 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004402 | | | 0.62 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9059.00 ave 9059 max 9059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88978.0 ave 88978 max 88978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88978 Ave neighs/atom = 68.655864 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -5185.5716 0 -5185.5716 1785.6941 15085.512 33 0 -5185.58 0 -5185.58 703.93001 15094.81 Loop time of 0.0728119 on 1 procs for 2 steps with 1296 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 = -5185.57157188453 -5185.57920787686 -5185.58000444385 Force two-norm initial, final = 22.555610 0.20034913 Force max component initial, final = 22.366816 0.029087483 Final line search alpha, max atom move = 0.00016950519 4.9304795e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070753 | 0.070753 | 0.070753 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035854 | 0.00035854 | 0.00035854 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001701 | | | 2.34 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9059.00 ave 9059 max 9059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89056.0 ave 89056 max 89056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89056 Ave neighs/atom = 68.716049 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 = 10 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) = 5.335 | 5.335 | 5.335 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5185.58 0 -5185.58 703.93001 Loop time of 1.895e-06 on 1 procs for 0 steps with 1296 atoms 158.3% 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 | | 1.895e-06 | | |100.00 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9059.00 ave 9059 max 9059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89034.0 ave 89034 max 89034 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 = 89034 Ave neighs/atom = 68.699074 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) = 5.335 | 5.335 | 5.335 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 -5185.58 -5185.58 36.370387 102.79696 4.0373784 703.93001 703.93001 -2.0731504 2114.8825 -1.0193575 2.2443766 555.26066 Loop time of 2.109e-06 on 1 procs for 0 steps with 1296 atoms 284.5% 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 | | 2.109e-06 | | |100.00 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9059.00 ave 9059 max 9059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89034.0 ave 89034 max 89034 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178068.0 ave 178068 max 178068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178068 Ave neighs/atom = 137.39815 Neighbor list builds = 0 Dangerous builds = 0 1296 -5185.58000444385 eV 2.24437659894252 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01