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 Lattice spacing in x,y,z = 3.6081166 3.6081166 3.6081166 Created orthogonal box = (0.0000000 -37.842247 0.0000000) to (46.347097 37.842247 8.8380447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8987215 5.5043268 5.8920298 Created 1315 atoms using lattice units in orthogonal box = (0.0000000 -37.842247 0.0000000) to (46.347097 37.842247 8.8380447) create_atoms CPU = 0.006 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8987215 5.5043268 5.8920298 Created 1321 atoms using lattice units in orthogonal box = (0.0000000 -37.842247 0.0000000) to (46.347097 37.842247 8.8380447) create_atoms CPU = 0.005 seconds 1321 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 16 25 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2636 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/MO_135034229282_002#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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 16 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.539 | 5.539 | 5.539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10360.182 0 -10360.182 82502.777 131 0 -11104.417 0 -11104.417 1143.4816 Loop time of 7.76986 on 1 procs for 131 steps with 2636 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10360.1822065975 -11104.4114487274 -11104.4170954216 Force two-norm initial, final = 584.17291 1.0083364 Force max component initial, final = 119.06822 0.19831186 Final line search alpha, max atom move = 0.17449199 0.034603831 Iterations, force evaluations = 131 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6267 | 7.6267 | 7.6267 | 0.0 | 98.16 Neigh | 0.035805 | 0.035805 | 0.035805 | 0.0 | 0.46 Comm | 0.041053 | 0.041053 | 0.041053 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06628 | | | 0.85 Nlocal: 2636.00 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6593.00 ave 6593 max 6593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205690.0 ave 205690 max 205690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205690 Ave neighs/atom = 78.031108 Neighbor list builds = 1 Dangerous builds = 0 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 16 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -11104.417 0 -11104.417 1143.4816 31001.709 134 0 -11104.559 0 -11104.559 118.59439 31026.958 Loop time of 0.151118 on 1 procs for 3 steps with 2636 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11104.4170954216 -11104.5552699075 -11104.5591521617 Force two-norm initial, final = 102.82948 4.3129113 Force max component initial, final = 90.883151 3.0639582 Final line search alpha, max atom move = 8.8041991e-05 0.00026975698 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14691 | 0.14691 | 0.14691 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077166 | 0.00077166 | 0.00077166 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003432 | | | 2.27 Nlocal: 2636.00 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6584.00 ave 6584 max 6584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205734.0 ave 205734 max 205734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205734 Ave neighs/atom = 78.047800 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 16 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.676 | 5.676 | 5.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11104.559 0 -11104.559 118.59439 Loop time of 6.335e-06 on 1 procs for 0 steps with 2636 atoms 189.4% 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 | | 6.335e-06 | | |100.00 Nlocal: 2636.00 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6573.00 ave 6573 max 6573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205648.0 ave 205648 max 205648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205648 Ave neighs/atom = 78.015175 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 16 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.676 | 5.676 | 5.676 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 -11104.559 -11104.559 46.273574 75.691338 8.8584955 118.59439 118.59439 131.10948 66.090276 158.58342 2.2457716 1902.5567 Loop time of 6.996e-06 on 1 procs for 0 steps with 2636 atoms 285.9% 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 | | 6.996e-06 | | |100.00 Nlocal: 2636.00 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6573.00 ave 6573 max 6573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102824.0 ave 102824 max 102824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205648.0 ave 205648 max 205648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205648 Ave neighs/atom = 78.015175 Neighbor list builds = 0 Dangerous builds = 0 2636 -11104.5591521617 eV 2.24577155435464 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26