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 -73.4375 0) to (42.397 73.4375 6.34371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69512 5.84548 6.34371 Created 1610 atoms create_atoms CPU = 0.00111794 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69512 5.84548 6.34371 Created 1610 atoms create_atoms CPU = 0.00108194 secs 1610 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 = 15 49 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 30 atoms, new total = 3190 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 = 15 49 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) = 5.833 | 5.833 | 5.833 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -43770.052 0 -43770.052 1135.1243 433 0 -43962.292 0 -43962.292 -59194.791 Loop time of 13.4878 on 1 procs for 433 steps with 3190 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -43770.0523876 -43962.2632337 -43962.2918864 Force two-norm initial, final = 53.2372 0.64351 Force max component initial, final = 12.1773 0.0852556 Final line search alpha, max atom move = 0.672496 0.057334 Iterations, force evaluations = 433 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.337 | 13.337 | 13.337 | 0.0 | 98.88 Neigh | 0.046037 | 0.046037 | 0.046037 | 0.0 | 0.34 Comm | 0.051988 | 0.051988 | 0.051988 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05269 | | | 0.39 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9633 ave 9633 max 9633 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: 209064 ave 209064 max 209064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209064 Ave neighs/atom = 65.5373 Neighbor list builds = 6 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 : 433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.834 | 5.834 | 5.834 Mbytes Step Temp E_pair E_mol TotEng Press Volume 433 0 -43962.292 0 -43962.292 -59194.791 39502.685 466 0 -43996.581 0 -43996.581 -10066.34 38256.279 Loop time of 0.575819 on 1 procs for 33 steps with 3190 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -43962.2918864 -43996.5792543 -43996.5808448 Force two-norm initial, final = 2234.71 6.97011 Force max component initial, final = 2092.01 3.19126 Final line search alpha, max atom move = 0.000184208 0.000587855 Iterations, force evaluations = 33 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55529 | 0.55529 | 0.55529 | 0.0 | 96.43 Neigh | 0.0086789 | 0.0086789 | 0.0086789 | 0.0 | 1.51 Comm | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009748 | | | 1.69 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9707 ave 9707 max 9707 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: 212920 ave 212920 max 212920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212920 Ave neighs/atom = 66.7461 Neighbor list builds = 1 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 = 14 49 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) = 5.967 | 5.967 | 5.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -43996.581 0 -43996.581 -10066.34 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3190 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: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9691 ave 9691 max 9691 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: 213708 ave 213708 max 213708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213708 Ave neighs/atom = 66.9931 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) = 5.967 | 5.967 | 5.967 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 -43996.581 -43996.581 41.037194 146.87492 6.3471304 -10066.34 -10066.34 129.36345 -30216.355 -112.02773 2.2112761 6362.9283 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3190 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: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9691 ave 9691 max 9691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106854 ave 106854 max 106854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213708 ave 213708 max 213708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213708 Ave neighs/atom = 66.9931 Neighbor list builds = 0 Dangerous builds = 0 3190 -43996.5808447759 eV 2.21127606708849 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions