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 = 3.66255 3.66255 3.66255 Created orthogonal box = (0 -39.6201 0) to (13.2055 39.6201 3.66255) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07904 5.07904 3.66255 Created 157 atoms create_atoms CPU = 0.000208855 secs 157 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07904 5.07904 3.66255 Created 157 atoms create_atoms CPU = 7.29561e-05 secs 157 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 ghost atom cutoff = 6 binsize = 3, bins = 5 27 2 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 313 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 ghost atom cutoff = 6 binsize = 3, bins = 5 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.421 | 4.421 | 4.421 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4259.974 0 -4259.974 47951.167 84 0 -4300.73 0 -4300.73 -920.04881 Loop time of 0.272441 on 1 procs for 84 steps with 313 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4259.97402102 -4300.72594504 -4300.72997099 Force two-norm initial, final = 57.8714 0.203067 Force max component initial, final = 17.1767 0.0834385 Final line search alpha, max atom move = 1 0.0834385 Iterations, force evaluations = 84 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26803 | 0.26803 | 0.26803 | 0.0 | 98.38 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.29 Comm | 0.0022802 | 0.0022802 | 0.0022802 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001354 | | | 0.50 Nlocal: 313 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2467 ave 2467 max 2467 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: 23950 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23950 Ave neighs/atom = 76.5176 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.422 | 4.422 | 4.422 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -4300.73 0 -4300.73 -920.04881 3832.5132 104 0 -4301.4414 0 -4301.4414 -13444.328 3870.2822 Loop time of 0.043622 on 1 procs for 20 steps with 313 atoms 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4300.72997099 -4301.43885064 -4301.44140013 Force two-norm initial, final = 67.1689 0.694311 Force max component initial, final = 66.5756 0.216787 Final line search alpha, max atom move = 0.000347943 7.54294e-05 Iterations, force evaluations = 20 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042217 | 0.042217 | 0.042217 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001086 | | | 2.49 Nlocal: 313 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 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: 23842 ave 23842 max 23842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23842 Ave neighs/atom = 76.1725 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 ghost atom cutoff = 6 binsize = 3, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.56 | 4.56 | 4.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4301.4414 0 -4301.4414 -13444.328 Loop time of 9.53674e-07 on 1 procs for 0 steps with 313 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: 313 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2467 ave 2467 max 2467 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: 23886 ave 23886 max 23886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23886 Ave neighs/atom = 76.3131 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) = 4.56 | 4.56 | 4.56 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 -4301.4414 -4301.4414 13.074149 79.240288 3.7357959 -13444.328 -13444.328 -59.574164 -40364.946 91.537873 2.2924231 164.56426 Loop time of 1.90735e-06 on 1 procs for 0 steps with 313 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 | | 1.907e-06 | | |100.00 Nlocal: 313 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2467 ave 2467 max 2467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11943 ave 11943 max 11943 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23886 ave 23886 max 23886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23886 Ave neighs/atom = 76.3131 Neighbor list builds = 0 Dangerous builds = 0 313 -4301.44140012676 eV 2.29242313823704 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions