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 -42.349082 0.0000000) to (29.945323 42.349082 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8102865 6.3207584 5.1737638 Created 536 atoms using lattice units in orthogonal box = (0.0000000 -42.349082 0.0000000) to (29.945323 42.349082 5.1737638) create_atoms CPU = 0.002 seconds 536 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8102865 6.3207584 5.1737638 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -42.349082 0.0000000) to (29.945323 42.349082 5.1737638) create_atoms CPU = 0.001 seconds 538 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 = 9 24 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 = 1074 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 = 9 24 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) = 5.384 | 5.384 | 5.384 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3635.6612 0 -3635.6612 123204 964 0 -4249.643 0 -4249.643 -64689.769 Loop time of 22.0394 on 1 procs for 964 steps with 1074 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 = -3635.6611867785 -4249.63954074681 -4249.64301560618 Force two-norm initial, final = 1177.1080 0.19805639 Force max component initial, final = 328.43122 0.033333650 Final line search alpha, max atom move = 1.0000000 0.033333650 Iterations, force evaluations = 964 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.752 | 21.752 | 21.752 | 0.0 | 98.69 Neigh | 0.072469 | 0.072469 | 0.072469 | 0.0 | 0.33 Comm | 0.12027 | 0.12027 | 0.12027 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09509 | | | 0.43 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6165.00 ave 6165 max 6165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72832.0 ave 72832 max 72832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72832 Ave neighs/atom = 67.813780 Neighbor list builds = 18 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 : 964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step Temp E_pair E_mol TotEng Press Volume 964 0 -4249.643 0 -4249.643 -64689.769 13122.289 1010 0 -4273.4439 0 -4273.4439 24.789687 12531.818 Loop time of 0.576444 on 1 procs for 46 steps with 1074 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 = -4249.64301560618 -4273.44321386871 -4273.44389516257 Force two-norm initial, final = 1033.9316 3.0968658 Force max component initial, final = 915.99896 1.8756953 Final line search alpha, max atom move = 0.00063640023 0.0011936929 Iterations, force evaluations = 46 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56141 | 0.56141 | 0.56141 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024537 | 0.0024537 | 0.0024537 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01258 | | | 2.18 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163.00 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72838.0 ave 72838 max 72838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72838 Ave neighs/atom = 67.819367 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 = 9 24 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) = 5.270 | 5.270 | 5.270 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4273.4439 0 -4273.4439 24.789687 Loop time of 2.213e-06 on 1 procs for 0 steps with 1074 atoms 180.8% 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 | | 2.213e-06 | | |100.00 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6444.00 ave 6444 max 6444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75996.0 ave 75996 max 75996 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 = 75996 Ave neighs/atom = 70.759777 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) = 5.270 | 5.270 | 5.270 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 -4273.4439 -4273.4439 30.028157 84.460093 4.9412162 24.789687 24.789687 -160.46308 239.13114 -4.2989995 2.2460021 2859.2104 Loop time of 2.599e-06 on 1 procs for 0 steps with 1074 atoms 307.8% 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 | | 2.599e-06 | | |100.00 Nlocal: 1074.00 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6444.00 ave 6444 max 6444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75996.0 ave 75996 max 75996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151992.0 ave 151992 max 151992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151992 Ave neighs/atom = 141.51955 Neighbor list builds = 0 Dangerous builds = 0 1074 -4273.44389516257 eV 2.24600214780068 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23