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 -57.149747 0.0000000) to (28.573044 57.149747 3.6584034) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1525162 5.1525162 3.6584034 Created 490 atoms using lattice units in orthogonal box = (0.0000000 -57.149747 0.0000000) to (28.573044 57.149747 3.6584034) create_atoms CPU = 0.001 seconds 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1525162 5.1525162 3.6584034 Created 490 atoms using lattice units in orthogonal box = (0.0000000 -57.149747 0.0000000) to (28.573044 57.149747 3.6584034) create_atoms CPU = 0.001 seconds 490 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 = 8 32 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 = 980 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 = 8 32 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) = 5.382 | 5.382 | 5.382 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3744.1337 0 -3744.1337 27030.8 226 0 -3817.4355 0 -3817.4355 -7510.4027 Loop time of 4.50051 on 1 procs for 226 steps with 980 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3744.13372744054 -3817.43170433752 -3817.43546418134 Force two-norm initial, final = 60.583648 0.18532463 Force max component initial, final = 13.496173 0.050829602 Final line search alpha, max atom move = 1.0000000 0.050829602 Iterations, force evaluations = 226 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.44 | 4.44 | 4.44 | 0.0 | 98.65 Neigh | 0.010933 | 0.010933 | 0.010933 | 0.0 | 0.24 Comm | 0.028298 | 0.028298 | 0.028298 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02132 | | | 0.47 Nlocal: 980.000 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7450.00 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68460.0 ave 68460 max 68460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68460 Ave neighs/atom = 69.857143 Neighbor list builds = 3 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 : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226 0 -3817.4355 0 -3817.4355 -7510.4027 11947.923 275 0 -3835.223 0 -3835.223 -19602.457 12053.564 Loop time of 0.52896 on 1 procs for 49 steps with 980 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 = -3817.43546418134 -3835.22081435204 -3835.22303541396 Force two-norm initial, final = 545.27816 4.6510135 Force max component initial, final = 460.05386 2.8395503 Final line search alpha, max atom move = 0.00032708530 0.00092877515 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5098 | 0.5098 | 0.5098 | 0.0 | 96.38 Neigh | 0.0033534 | 0.0033534 | 0.0033534 | 0.0 | 0.63 Comm | 0.0027665 | 0.0027665 | 0.0027665 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01304 | | | 2.46 Nlocal: 980.000 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7530.00 ave 7530 max 7530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68998.0 ave 68998 max 68998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68998 Ave neighs/atom = 70.406122 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 = 8 32 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) = 5.264 | 5.264 | 5.264 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3835.223 0 -3835.223 -19602.457 Loop time of 1.96e-06 on 1 procs for 0 steps with 980 atoms 153.1% 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 | | 1.96e-06 | | |100.00 Nlocal: 980.000 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7545.00 ave 7545 max 7545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68965.0 ave 68965 max 68965 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 = 68965 Ave neighs/atom = 70.372449 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) = 5.264 | 5.264 | 5.264 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 -3835.223 -3835.223 27.490529 114.29949 3.8360837 -19602.457 -19602.457 186.61216 -58598.214 -395.76823 2.2669359 351.47855 Loop time of 2.177e-06 on 1 procs for 0 steps with 980 atoms 183.7% 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 | | 2.177e-06 | | |100.00 Nlocal: 980.000 ave 980 max 980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7545.00 ave 7545 max 7545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68965.0 ave 68965 max 68965 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137930.0 ave 137930 max 137930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137930 Ave neighs/atom = 140.74490 Neighbor list builds = 0 Dangerous builds = 0 980 -3835.22303541396 eV 2.26693593043105 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05