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 -48.0375 0) to (33.965 48.0375 5.17962) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.31908 6.14386 5.17962 Created 692 atoms create_atoms CPU = 0.000596046 secs 692 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.31908 6.14386 5.17962 Created 692 atoms create_atoms CPU = 0.000471115 secs 692 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 = 12 33 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 26 atoms, new total = 1358 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 = 12 33 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) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18623.215 0 -18623.215 -2546.9751 683 0 -18745.56 0 -18745.56 -72950.885 Loop time of 8.66028 on 1 procs for 683 steps with 1358 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18623.2147887 -18745.5469474 -18745.5599971 Force two-norm initial, final = 19.5679 0.34509 Force max component initial, final = 3.72229 0.0668704 Final line search alpha, max atom move = 0.629635 0.0421039 Iterations, force evaluations = 683 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5373 | 8.5373 | 8.5373 | 0.0 | 98.58 Neigh | 0.034273 | 0.034273 | 0.034273 | 0.0 | 0.40 Comm | 0.051008 | 0.051008 | 0.051008 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03767 | | | 0.43 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5562 ave 5562 max 5562 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: 88328 ave 88328 max 88328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88328 Ave neighs/atom = 65.0427 Neighbor list builds = 11 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 : 683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.05 | 5.05 | 5.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 683 0 -18745.56 0 -18745.56 -72950.885 16902.092 722 0 -18771.461 0 -18771.461 -4615.9052 16148.105 Loop time of 0.338297 on 1 procs for 39 steps with 1358 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 = -18745.5599971 -18771.4575278 -18771.4613352 Force two-norm initial, final = 1308.34 3.29662 Force max component initial, final = 1180.51 1.3936 Final line search alpha, max atom move = 8.80019e-05 0.000122639 Iterations, force evaluations = 39 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33054 | 0.33054 | 0.33054 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015163 | 0.0015163 | 0.0015163 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006237 | | | 1.84 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5557 ave 5557 max 5557 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: 88272 ave 88272 max 88272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88272 Ave neighs/atom = 65.0015 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 33 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) = 4.808 | 4.808 | 4.808 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18771.461 0 -18771.461 -4615.9052 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739 ave 5739 max 5739 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: 90260 ave 90260 max 90260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90260 Ave neighs/atom = 66.4654 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) = 4.808 | 4.808 | 4.808 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 -18771.461 -18771.461 33.741394 96.07498 4.9813636 -4615.9052 -4615.9052 -137.3589 -13584.133 -126.22409 2.3230438 4175.3634 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739 ave 5739 max 5739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45130 ave 45130 max 45130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90260 ave 90260 max 90260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90260 Ave neighs/atom = 66.4654 Neighbor list builds = 0 Dangerous builds = 0 1358 -18771.4613352447 eV 2.32304383124285 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions