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 -34.266605 0.0000000) to (12.114065 34.266605 4.0380216) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0380216 4.7588541 4.0380216 Created 146 atoms using lattice units in orthogonal box = (0.0000000 -34.266605 0.0000000) to (12.114065 34.266605 4.0380216) create_atoms CPU = 0.001 seconds 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0380216 4.7588541 4.0380216 Created 146 atoms using lattice units in orthogonal box = (0.0000000 -34.266605 0.0000000) to (12.114065 34.266605 4.0380216) create_atoms CPU = 0.000 seconds 146 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 = 4 19 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 = 288 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 = 4 19 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) = 5.192 | 5.192 | 5.192 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1102.3583 0 -1102.3583 60330.199 21 0 -1147.7822 0 -1147.7822 8318.392 Loop time of 0.112052 on 1 procs for 21 steps with 288 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 = -1102.35827338309 -1147.78128814423 -1147.78216912125 Force two-norm initial, final = 124.55058 0.10189242 Force max component initial, final = 33.129028 0.031328514 Final line search alpha, max atom move = 1.0000000 0.031328514 Iterations, force evaluations = 21 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11049 | 0.11049 | 0.11049 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089101 | 0.00089101 | 0.00089101 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000668 | | | 0.60 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123.00 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19634.0 ave 19634 max 19634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19634 Ave neighs/atom = 68.173611 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.192 | 5.192 | 5.192 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -1147.7822 0 -1147.7822 8318.392 3352.4291 24 0 -1147.7955 0 -1147.7955 4755.859 3359.1796 Loop time of 0.0165739 on 1 procs for 3 steps with 288 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 = -1147.78216912125 -1147.79476196342 -1147.7955251865 Force two-norm initial, final = 13.192611 0.28862784 Force max component initial, final = 12.215389 0.24758969 Final line search alpha, max atom move = 0.00035554095 8.8028272e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015871 | 0.015871 | 0.015871 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013248 | 0.00013248 | 0.00013248 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005703 | | | 3.44 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123.00 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19688.0 ave 19688 max 19688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19688 Ave neighs/atom = 68.361111 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 = 4 19 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) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1147.7955 0 -1147.7955 4755.859 Loop time of 2.152e-06 on 1 procs for 0 steps with 288 atoms 139.4% 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 | | 2.152e-06 | | |100.00 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123.00 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686.0 ave 19686 max 19686 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 = 19686 Ave neighs/atom = 68.354167 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) = 5.074 | 5.074 | 5.074 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 -1147.7955 -1147.7955 12.141113 68.53321 4.0371384 4755.859 4755.859 118.35274 14098.738 50.486163 2.2240581 247.0701 Loop time of 2.494e-06 on 1 procs for 0 steps with 288 atoms 200.5% 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 | | 2.494e-06 | | |100.00 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123.00 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686.0 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39372.0 ave 39372 max 39372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39372 Ave neighs/atom = 136.70833 Neighbor list builds = 0 Dangerous builds = 0 288 -1147.7955251865 eV 2.22405812676488 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00