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 -55.244339 0.0000000) to (39.061060 55.244339 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1675358 5.3302411 5.1737638 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -55.244339 0.0000000) to (39.061060 55.244339 5.1737638) create_atoms CPU = 0.002 seconds 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1675358 5.3302411 5.1737638 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -55.244339 0.0000000) to (39.061060 55.244339 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 24 atoms, new total = 1808 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) = 6.334 | 6.334 | 6.334 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6987.7435 0 -6987.7435 343.19245 1070 0 -7157.9273 0 -7157.9273 -78176.983 Loop time of 39.8053 on 1 procs for 1070 steps with 1808 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 = -6987.74352500872 -7157.92030624629 -7157.92728278474 Force two-norm initial, final = 22.325320 0.38954276 Force max component initial, final = 4.6685216 0.10164479 Final line search alpha, max atom move = 0.80875662 0.082205893 Iterations, force evaluations = 1070 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.345 | 39.345 | 39.345 | 0.0 | 98.84 Neigh | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.38 Comm | 0.1669 | 0.1669 | 0.1669 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1437 | | | 0.36 Nlocal: 1808.00 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9027.00 ave 9027 max 9027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121700.0 ave 121700 max 121700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121700 Ave neighs/atom = 67.311947 Neighbor list builds = 25 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 : 1070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1070 0 -7157.9273 0 -7157.9273 -78176.983 22328.955 1115 0 -7203.8681 0 -7203.8681 416.27078 21114.375 Loop time of 0.962933 on 1 procs for 45 steps with 1808 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 = -7157.92728278474 -7203.86744616959 -7203.86814782649 Force two-norm initial, final = 1879.3541 4.6465905 Force max component initial, final = 1616.6122 2.6116475 Final line search alpha, max atom move = 0.00017578413 0.00045908618 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94291 | 0.94291 | 0.94291 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031232 | 0.0031232 | 0.0031232 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0169 | | | 1.76 Nlocal: 1808.00 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9021.00 ave 9021 max 9021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121684.0 ave 121684 max 121684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121684 Ave neighs/atom = 67.303097 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 = 11 31 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) = 6.214 | 6.214 | 6.214 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7203.8681 0 -7203.8681 416.27078 Loop time of 1.762e-06 on 1 procs for 0 steps with 1808 atoms 227.0% 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 | | 1.762e-06 | | |100.00 Nlocal: 1808.00 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9330.00 ave 9330 max 9330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125720.0 ave 125720 max 125720 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 = 125720 Ave neighs/atom = 69.535398 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) = 6.214 | 6.214 | 6.214 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 -7203.8681 -7203.8681 38.633586 110.48868 4.9464707 416.27078 416.27078 -90.543158 1528.8233 -189.46785 2.2160716 4865.9246 Loop time of 1.686e-06 on 1 procs for 0 steps with 1808 atoms 237.2% 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 | | 1.686e-06 | | |100.00 Nlocal: 1808.00 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9330.00 ave 9330 max 9330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125720.0 ave 125720 max 125720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251440.0 ave 251440 max 251440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251440 Ave neighs/atom = 139.07080 Neighbor list builds = 0 Dangerous builds = 0 1808 -7203.86814782649 eV 2.2160716357096 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:41