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 -35.4595 0) to (11.8189 35.4595 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.47614 3.47614 2.8665 Created 103 atoms create_atoms CPU = 0.000150919 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.47614 3.47614 2.8665 Created 103 atoms create_atoms CPU = 2.59876e-05 secs 103 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 = 4 24 1 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 4 atoms, new total = 202 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 = 4 24 1 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) = 4.402 | 4.402 | 4.402 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -849.53165 0 -849.53165 11588.055 24 0 -865.95006 0 -865.95006 -9749.5887 Loop time of 0.019891 on 1 procs for 24 steps with 202 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -849.531654721 -865.949516341 -865.950059654 Force two-norm initial, final = 44.6731 0.423593 Force max component initial, final = 22.6567 0.28516 Final line search alpha, max atom move = 1 0.28516 Iterations, force evaluations = 24 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019152 | 0.019152 | 0.019152 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002503 | | | 1.26 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 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: 13060 ave 13060 max 13060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13060 Ave neighs/atom = 64.6535 Neighbor list builds = 0 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.402 | 4.402 | 4.402 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -865.95006 0 -865.95006 -9749.5887 2402.653 28 0 -865.99609 0 -865.99609 -41.921074 2389.1029 Loop time of 0.00263095 on 1 procs for 4 steps with 202 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -865.950059654 -865.995557932 -865.99608827 Force two-norm initial, final = 22.9826 0.996283 Force max component initial, final = 18.3603 0.87911 Final line search alpha, max atom move = 0.000479438 0.000421479 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002419 | 0.002419 | 0.002419 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001543 | | | 5.86 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 13104 ave 13104 max 13104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13104 Ave neighs/atom = 64.8713 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 = 4 24 1 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) = 4.54 | 4.54 | 4.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -865.99609 0 -865.99609 -41.921074 Loop time of 0 on 1 procs for 0 steps with 202 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 | | 0 | | | 0.00 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 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: 13120 ave 13120 max 13120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13120 Ave neighs/atom = 64.9505 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) = 4.54 | 4.54 | 4.54 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 -865.99609 -865.99609 11.777853 70.919023 2.860263 -41.921074 -41.921074 -32.156325 -681.87179 588.2649 2.2433365 100.14966 Loop time of 1.19209e-06 on 1 procs for 0 steps with 202 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 | | 1.192e-06 | | |100.00 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2208 ave 2208 max 2208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6560 ave 6560 max 6560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13120 ave 13120 max 13120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13120 Ave neighs/atom = 64.9505 Neighbor list builds = 0 Dangerous builds = 0 202 -865.996088270364 eV 2.24333651635918 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