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 -41.390110 0.0000000) to (5.1737638 41.390110 3.6584034) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1737638 5.1737638 3.6584034 Created 64 atoms using lattice units in orthogonal box = (0.0000000 -41.390110 0.0000000) to (5.1737638 41.390110 3.6584034) create_atoms CPU = 0.001 seconds 64 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1737638 5.1737638 3.6584034 Created 66 atoms using lattice units in orthogonal box = (0.0000000 -41.390110 0.0000000) to (5.1737638 41.390110 3.6584034) create_atoms CPU = 0.000 seconds 66 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 23 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 = 130 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 = 2 23 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) = 5.168 | 5.168 | 5.168 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -410.88681 0 -410.88681 239831.93 129 0 -507.53057 0 -507.53057 -3468.2595 Loop time of 0.349577 on 1 procs for 129 steps with 130 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 = -410.886810775411 -507.530190462728 -507.530569384916 Force two-norm initial, final = 269.65723 0.066439484 Force max component initial, final = 89.771889 0.010173936 Final line search alpha, max atom move = 1.0000000 0.010173936 Iterations, force evaluations = 129 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34128 | 0.34128 | 0.34128 | 0.0 | 97.63 Neigh | 0.0010075 | 0.0010075 | 0.0010075 | 0.0 | 0.29 Comm | 0.0049448 | 0.0049448 | 0.0049448 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002348 | | | 0.67 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2726.00 ave 2726 max 2726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9116.00 ave 9116 max 9116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9116 Ave neighs/atom = 70.123077 Neighbor list builds = 2 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 : 129 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 129 0 -507.53057 0 -507.53057 -3468.2595 1566.8404 886 0 -515.97952 0 -515.97952 649.90502 1520.5935 Loop time of 2.69718 on 1 procs for 757 steps with 130 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.530569384916 -515.979140966721 -515.979522424284 Force two-norm initial, final = 95.874894 1.4320906 Force max component initial, final = 74.691646 0.74641903 Final line search alpha, max atom move = 0.0018218987 0.0013598999 Iterations, force evaluations = 757 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.513 | 2.513 | 2.513 | 0.0 | 93.17 Neigh | 0.0041759 | 0.0041759 | 0.0041759 | 0.0 | 0.15 Comm | 0.036349 | 0.036349 | 0.036349 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1437 | | | 5.33 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2794.00 ave 2794 max 2794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9270.00 ave 9270 max 9270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9270 Ave neighs/atom = 71.307692 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 = 2 22 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 -515.97952 0 -515.97952 649.90502 Loop time of 3.266e-06 on 1 procs for 0 steps with 130 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 | | 3.266e-06 | | |100.00 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2778.00 ave 2778 max 2778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9190.00 ave 9190 max 9190 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 = 9190 Ave neighs/atom = 70.692308 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 -515.97952 -515.97952 4.9340284 77.003794 4.0022054 649.90502 649.90502 750.02367 684.73626 514.95511 2.3599553 277.17777 Loop time of 3.442e-06 on 1 procs for 0 steps with 130 atoms 174.3% 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 | | 3.442e-06 | | |100.00 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2778.00 ave 2778 max 2778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9190.00 ave 9190 max 9190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18380.0 ave 18380 max 18380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18380 Ave neighs/atom = 141.38462 Neighbor list builds = 0 Dangerous builds = 0 130 -515.979522424284 eV 2.35995527060413 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03