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 -38.4168 0) to (47.0462 38.4168 8.97137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9877 5.58736 5.98091 Created 1322 atoms create_atoms CPU = 0.000665903 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9877 5.58736 5.98091 Created 1322 atoms create_atoms CPU = 0.000532866 secs 1322 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 = 16 26 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 56 atoms, new total = 2588 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 = 16 26 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) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -35447.966 0 -35447.966 -2741.66 520 0 -35621.668 0 -35621.668 -64601.379 Loop time of 12.1134 on 1 procs for 520 steps with 2588 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 = -35447.9660248 -35621.6325437 -35621.6678777 Force two-norm initial, final = 41.2681 0.630113 Force max component initial, final = 8.81453 0.0994082 Final line search alpha, max atom move = 0.327005 0.0325069 Iterations, force evaluations = 520 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.972 | 11.972 | 11.972 | 0.0 | 98.83 Neigh | 0.044974 | 0.044974 | 0.044974 | 0.0 | 0.37 Comm | 0.04263 | 0.04263 | 0.04263 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05389 | | | 0.44 Nlocal: 2588 ave 2588 max 2588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6207 ave 6207 max 6207 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: 170076 ave 170076 max 170076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170076 Ave neighs/atom = 65.7172 Neighbor list builds = 7 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 : 520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press Volume 520 0 -35621.668 0 -35621.668 -64601.379 32429.052 565 0 -35670.64 0 -35670.64 -14516.826 31393.935 Loop time of 0.553673 on 1 procs for 45 steps with 2588 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -35621.6678777 -35670.6364769 -35670.6402311 Force two-norm initial, final = 2287.64 9.99009 Force max component initial, final = 2272.7 5.22374 Final line search alpha, max atom move = 0.000130431 0.000681339 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5325 | 0.5325 | 0.5325 | 0.0 | 96.18 Neigh | 0.010065 | 0.010065 | 0.010065 | 0.0 | 1.82 Comm | 0.0019114 | 0.0019114 | 0.0019114 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009196 | | | 1.66 Nlocal: 2588 ave 2588 max 2588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6258 ave 6258 max 6258 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: 172470 ave 172470 max 172470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172470 Ave neighs/atom = 66.6422 Neighbor list builds = 2 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 = 16 26 4 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) = 5.303 | 5.303 | 5.303 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -35670.64 0 -35670.64 -14516.826 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2588 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: 2588 ave 2588 max 2588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6259 ave 6259 max 6259 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: 172498 ave 172498 max 172498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172498 Ave neighs/atom = 66.653 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) = 5.303 | 5.303 | 5.303 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 -35670.64 -35670.64 45.005737 76.833517 9.078773 -14516.826 -14516.826 178.7693 -43459.464 -269.78333 2.3098997 6605.6327 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2588 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: 2588 ave 2588 max 2588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6259 ave 6259 max 6259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86249 ave 86249 max 86249 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172498 ave 172498 max 172498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172498 Ave neighs/atom = 66.653 Neighbor list builds = 0 Dangerous builds = 0 2588 -35670.6402311378 eV 2.30989971644367 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions