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 -53.3311 0) to (26.6637 53.3311 3.66255) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5278 4.5278 3.66255 Created 426 atoms create_atoms CPU = 0.000267029 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5278 4.5278 3.66255 Created 426 atoms create_atoms CPU = 0.000119925 secs 426 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 = 9 36 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 10 atoms, new total = 842 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 = 9 36 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) = 4.555 | 4.555 | 4.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11536.224 0 -11536.224 8113.7974 59 0 -11566.519 0 -11566.519 -9062.8235 Loop time of 0.446591 on 1 procs for 59 steps with 842 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11536.2239572 -11566.5086377 -11566.5191435 Force two-norm initial, final = 39.5134 0.319753 Force max component initial, final = 10.603 0.0785827 Final line search alpha, max atom move = 0.786847 0.0618326 Iterations, force evaluations = 59 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44114 | 0.44114 | 0.44114 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033391 | 0.0033391 | 0.0033391 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002111 | | | 0.47 Nlocal: 842 ave 842 max 842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5273 ave 5273 max 5273 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: 65012 ave 65012 max 65012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65012 Ave neighs/atom = 77.2114 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.558 | 4.558 | 4.558 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -11566.519 0 -11566.519 -9062.8235 10416.327 72 0 -11567.31 0 -11567.31 -6862.279 10394.218 Loop time of 0.075808 on 1 procs for 13 steps with 842 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11566.5191435 -11567.3016866 -11567.3101027 Force two-norm initial, final = 92.5629 2.57036 Force max component initial, final = 81.2883 1.68858 Final line search alpha, max atom move = 0.000147505 0.000249074 Iterations, force evaluations = 13 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073754 | 0.073754 | 0.073754 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001606 | | | 2.12 Nlocal: 842 ave 842 max 842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5284 ave 5284 max 5284 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: 64752 ave 64752 max 64752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64752 Ave neighs/atom = 76.9026 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 = 9 36 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) = 4.696 | 4.696 | 4.696 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11567.31 0 -11567.31 -6862.279 Loop time of 0 on 1 procs for 0 steps with 842 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: 842 ave 842 max 842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5298 ave 5298 max 5298 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: 64884 ave 64884 max 64884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64884 Ave neighs/atom = 77.0594 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) = 4.696 | 4.696 | 4.696 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 -11567.31 -11567.31 26.318566 106.66225 3.7027029 -6862.279 -6862.279 -251.02594 -20598.945 263.13414 2.2892595 430.57806 Loop time of 9.53674e-07 on 1 procs for 0 steps with 842 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: 842 ave 842 max 842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5298 ave 5298 max 5298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32442 ave 32442 max 32442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64884 ave 64884 max 64884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64884 Ave neighs/atom = 77.0594 Neighbor list builds = 0 Dangerous builds = 0 842 -11567.3101026531 eV 2.28925947111877 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