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 -44.4097 0) to (36.2573 44.4097 8.97137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17962 5.13539 5.98091 Created 1184 atoms create_atoms CPU = 0.000540018 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17962 5.13539 5.98091 Created 1184 atoms create_atoms CPU = 0.000427008 secs 1184 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 = 13 30 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2328 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 = 13 30 3 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) = 5.134 | 5.134 | 5.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -31861.145 0 -31861.145 9059.4712 90 0 -31981.3 0 -31981.3 -16722.84 Loop time of 1.90072 on 1 procs for 90 steps with 2328 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 = -31861.1453457 -31981.2760627 -31981.2999758 Force two-norm initial, final = 92.4825 0.739472 Force max component initial, final = 11.9753 0.163795 Final line search alpha, max atom move = 0.816099 0.133673 Iterations, force evaluations = 90 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8815 | 1.8815 | 1.8815 | 0.0 | 98.99 Neigh | 0.0041862 | 0.0041862 | 0.0041862 | 0.0 | 0.22 Comm | 0.006808 | 0.006808 | 0.006808 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008219 | | | 0.43 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970 ave 5970 max 5970 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: 177824 ave 177824 max 177824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177824 Ave neighs/atom = 76.3849 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.134 | 5.134 | 5.134 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -31981.3 0 -31981.3 -16722.84 28890.966 100 0 -31983.543 0 -31983.543 -1544.8805 28540.221 Loop time of 0.111475 on 1 procs for 10 steps with 2328 atoms 107.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -31981.2999758 -31983.5160039 -31983.5427615 Force two-norm initial, final = 451.211 11.2053 Force max component initial, final = 395.331 10.4538 Final line search alpha, max atom move = 3.08773e-05 0.000322786 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1092 | 0.1092 | 0.1092 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001894 | | | 1.70 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6001 ave 6001 max 6001 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: 175856 ave 175856 max 175856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175856 Ave neighs/atom = 75.5395 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 = 12 30 3 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) = 5.27 | 5.27 | 5.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -31983.543 0 -31983.543 -1544.8805 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 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: 176320 ave 176320 max 176320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176320 Ave neighs/atom = 75.7388 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) = 5.27 | 5.27 | 5.27 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 -31983.543 -31983.543 35.894772 88.819322 8.9519713 -1544.8805 -1544.8805 -208.48633 -5011.7379 585.58266 2.2322409 2485.1877 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88160 ave 88160 max 88160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176320 ave 176320 max 176320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176320 Ave neighs/atom = 75.7388 Neighbor list builds = 0 Dangerous builds = 0 2328 -31983.542761498 eV 2.23224091998218 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions