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 -46.279208 0.0000000) to (11.568887 46.279208 3.6584034) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6275550 4.6275550 3.6584034 Created 162 atoms using lattice units in orthogonal box = (0.0000000 -46.279208 0.0000000) to (11.568887 46.279208 3.6584034) create_atoms CPU = 0.001 seconds 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6275550 4.6275550 3.6584034 Created 162 atoms using lattice units in orthogonal box = (0.0000000 -46.279208 0.0000000) to (11.568887 46.279208 3.6584034) create_atoms CPU = 0.000 seconds 162 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 26 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 1 atoms, new total = 323 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 26 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) = 5.211 | 5.211 | 5.211 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1216.9152 0 -1216.9152 51256.34 186 0 -1254.0148 0 -1254.0148 4510.0922 Loop time of 1.19344 on 1 procs for 186 steps with 323 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 = -1216.91521521187 -1254.01367835966 -1254.01481551776 Force two-norm initial, final = 54.646344 0.16735782 Force max component initial, final = 11.809684 0.048626962 Final line search alpha, max atom move = 1.0000000 0.048626962 Iterations, force evaluations = 186 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.174 | 1.174 | 1.174 | 0.0 | 98.37 Neigh | 0.0021275 | 0.0021275 | 0.0021275 | 0.0 | 0.18 Comm | 0.010213 | 0.010213 | 0.010213 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007063 | | | 0.59 Nlocal: 323.000 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3897.00 ave 3897 max 3897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22084.0 ave 22084 max 22084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22084 Ave neighs/atom = 68.371517 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 : 186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.211 | 5.211 | 5.211 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186 0 -1254.0148 0 -1254.0148 4510.0922 3917.4107 240 0 -1256.2882 0 -1256.2882 -6620.9366 3947.7547 Loop time of 0.196477 on 1 procs for 54 steps with 323 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 = -1254.01481551776 -1256.28731645461 -1256.28822155961 Force two-norm initial, final = 98.809047 2.2887512 Force max component initial, final = 95.944786 1.8906477 Final line search alpha, max atom move = 0.00093569287 0.0017690655 Iterations, force evaluations = 54 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18813 | 0.18813 | 0.18813 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001521 | 0.001521 | 0.001521 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006827 | | | 3.47 Nlocal: 323.000 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3907.00 ave 3907 max 3907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22134.0 ave 22134 max 22134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22134 Ave neighs/atom = 68.526316 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 26 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) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1256.2882 0 -1256.2882 -6620.9366 Loop time of 1.784e-06 on 1 procs for 0 steps with 323 atoms 168.2% 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 | | 1.784e-06 | | |100.00 Nlocal: 323.000 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3987.00 ave 3987 max 3987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416.0 ave 22416 max 22416 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 = 22416 Ave neighs/atom = 69.399381 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) = 5.093 | 5.093 | 5.093 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 -1256.2882 -1256.2882 11.241578 92.558417 3.7940842 -6620.9366 -6620.9366 745.60099 -20810.479 202.06821 2.2466996 256.09124 Loop time of 1.999e-06 on 1 procs for 0 steps with 323 atoms 200.1% 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 | | 1.999e-06 | | |100.00 Nlocal: 323.000 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3987.00 ave 3987 max 3987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22416.0 ave 22416 max 22416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44832.0 ave 44832 max 44832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44832 Ave neighs/atom = 138.79876 Neighbor list builds = 0 Dangerous builds = 0 323 -1256.28822155961 eV 2.24669956478946 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01