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 -47.4757 0) to (27.408 47.4757 6.34371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87314 5.65143 6.34371 Created 676 atoms create_atoms CPU = 0.000503063 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87314 5.65143 6.34371 Created 676 atoms create_atoms CPU = 0.000373125 secs 676 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 = 10 32 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 19 atoms, new total = 1333 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 = 10 32 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) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18245.044 0 -18245.044 8969.0458 370 0 -18367.725 0 -18367.725 -56610.824 Loop time of 4.77998 on 1 procs for 370 steps with 1333 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18245.0441289 -18367.7097962 -18367.7252034 Force two-norm initial, final = 76.3832 0.430244 Force max component initial, final = 17.3378 0.143068 Final line search alpha, max atom move = 0.477028 0.0682474 Iterations, force evaluations = 370 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7113 | 4.7113 | 4.7113 | 0.0 | 98.56 Neigh | 0.024851 | 0.024851 | 0.024851 | 0.0 | 0.52 Comm | 0.022769 | 0.022769 | 0.022769 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02102 | | | 0.44 Nlocal: 1333 ave 1333 max 1333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4918 ave 4918 max 4918 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: 86862 ave 86862 max 86862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86862 Ave neighs/atom = 65.1628 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 : 370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 370 0 -18367.725 0 -18367.725 -56610.824 16509.035 398 0 -18378.126 0 -18378.126 -14876.075 16065.369 Loop time of 0.233627 on 1 procs for 28 steps with 1333 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18367.7252034 -18378.1226332 -18378.1263595 Force two-norm initial, final = 797.595 3.2875 Force max component initial, final = 747.572 1.33182 Final line search alpha, max atom move = 0.000119119 0.000158645 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22849 | 0.22849 | 0.22849 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004246 | | | 1.82 Nlocal: 1333 ave 1333 max 1333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4909 ave 4909 max 4909 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: 86826 ave 86826 max 86826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86826 Ave neighs/atom = 65.1358 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 32 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) = 4.806 | 4.806 | 4.806 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18378.126 0 -18378.126 -14876.075 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1333 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: 1333 ave 1333 max 1333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4970 ave 4970 max 4970 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: 88728 ave 88728 max 88728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88728 Ave neighs/atom = 66.5626 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) = 4.806 | 4.806 | 4.806 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 -18378.126 -18378.126 26.656964 94.951343 6.3471523 -14876.075 -14876.075 -35.327525 -44460.005 -132.89255 2.2384711 2829.5577 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1333 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: 1333 ave 1333 max 1333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4970 ave 4970 max 4970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44364 ave 44364 max 44364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88728 ave 88728 max 88728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88728 Ave neighs/atom = 66.5626 Neighbor list builds = 0 Dangerous builds = 0 1333 -18378.1263594525 eV 2.23847110672463 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions