LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -30.067 0) to (36.8209 30.067 7.02146) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68629 4.37296 4.68097 Created 662 atoms create_atoms CPU = 0.000400066 secs 662 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68629 4.37296 4.68097 Created 662 atoms create_atoms CPU = 0.000252008 secs 662 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 13 20 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 8 atoms, new total = 1316 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 = 13 20 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) = 4.643 | 4.643 | 4.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5295.1755 0 -5295.1755 82395.881 102 0 -5631.5249 0 -5631.5249 -7136.4474 Loop time of 0.589311 on 1 procs for 102 steps with 1316 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5295.17545808 -5631.52064899 -5631.52494496 Force two-norm initial, final = 275.851 0.561667 Force max component initial, final = 36.2976 0.110067 Final line search alpha, max atom move = 0.38145 0.0419852 Iterations, force evaluations = 102 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57451 | 0.57451 | 0.57451 | 0.0 | 97.49 Neigh | 0.0036309 | 0.0036309 | 0.0036309 | 0.0 | 0.62 Comm | 0.0055857 | 0.0055857 | 0.0055857 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005586 | | | 0.95 Nlocal: 1316 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4651 ave 4651 max 4651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86740 ave 86740 max 86740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86740 Ave neighs/atom = 65.9119 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.643 | 4.643 | 4.643 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102 0 -5631.5249 0 -5631.5249 -7136.4474 15546.804 105 0 -5631.6716 0 -5631.6716 -398.42515 15487.958 Loop time of 0.015763 on 1 procs for 3 steps with 1316 atoms 126.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5631.52494496 -5631.6680806 -5631.67156749 Force two-norm initial, final = 107.104 4.36435 Force max component initial, final = 88.0509 4.27139 Final line search alpha, max atom move = 6.66916e-05 0.000284866 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015038 | 0.015038 | 0.015038 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005729 | | | 3.63 Nlocal: 1316 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4642 ave 4642 max 4642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86620 ave 86620 max 86620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86620 Ave neighs/atom = 65.8207 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 = 13 20 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.781 | 4.781 | 4.781 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5631.6716 0 -5631.6716 -398.42515 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1316 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1316 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4647 ave 4647 max 4647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86720 ave 86720 max 86720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86720 Ave neighs/atom = 65.8967 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) = 4.781 | 4.781 | 4.781 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 -5631.6716 -5631.6716 36.771812 60.133942 7.0042148 -398.42515 -398.42515 441.27193 -1583.1891 -53.358237 2.2190796 1333.3313 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1316 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1316 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4647 ave 4647 max 4647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86720 ave 86720 max 86720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86720 Ave neighs/atom = 65.8967 Neighbor list builds = 0 Dangerous builds = 0 1316 -5631.67156749416 eV 2.21907957331116 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26