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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -56.7568 0) to (34.7545 56.7568 7.02147) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01923 4.05385 4.68098 Created 1181 atoms create_atoms CPU = 0.00057292 secs 1181 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01923 4.05385 4.68098 Created 1181 atoms create_atoms CPU = 0.000435829 secs 1181 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 38 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 23 atoms, new total = 2339 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 38 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) = 5.243 | 5.243 | 5.243 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -32358.363 0 -32358.363 7358.3073 11 0 -32423.26 0 -32423.26 -1052.7462 Loop time of 0.127641 on 1 procs for 11 steps with 2339 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -32358.3634639 -32423.2425915 -32423.2600007 Force two-norm initial, final = 92.202 0.465469 Force max component initial, final = 18.0707 0.153941 Final line search alpha, max atom move = 0.444634 0.0684475 Iterations, force evaluations = 11 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12623 | 0.12623 | 0.12623 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007591 | | | 0.59 Nlocal: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7502 ave 7502 max 7502 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: 150204 ave 150204 max 150204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150204 Ave neighs/atom = 64.2172 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.243 | 5.243 | 5.243 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11 0 -32423.26 0 -32423.26 -1052.7462 27700.473 12 0 -32423.287 0 -32423.287 1091.6954 27665.869 Loop time of 0.022227 on 1 procs for 1 steps with 2339 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -32423.2600007 -32423.2600007 -32423.2868415 Force two-norm initial, final = 60.5437 4.06878 Force max component initial, final = 45.5451 3.01311 Final line search alpha, max atom move = 2.19563e-05 6.61567e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021781 | 0.021781 | 0.021781 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003383 | | | 1.52 Nlocal: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7502 ave 7502 max 7502 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: 149964 ave 149964 max 149964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149964 Ave neighs/atom = 64.1146 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 38 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) = 5.381 | 5.381 | 5.381 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -32423.287 0 -32423.287 1091.6954 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2339 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: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7502 ave 7502 max 7502 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: 149964 ave 149964 max 149964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149964 Ave neighs/atom = 64.1146 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) = 5.381 | 5.381 | 5.381 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 -32423.287 -32423.287 34.731369 113.51352 7.0173771 1091.6954 1091.6954 -155.91379 3256.6075 174.39248 2.2539607 968.29352 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2339 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: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7502 ave 7502 max 7502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74982 ave 74982 max 74982 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149964 ave 149964 max 149964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149964 Ave neighs/atom = 64.1146 Neighbor list builds = 0 Dangerous builds = 0 2339 -32423.286841516 eV 2.25396071672487 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