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 -36.6291 0) to (18.3127 36.6291 3.66255) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12756 5.12756 3.66255 Created 202 atoms create_atoms CPU = 0.000157833 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12756 5.12756 3.66255 Created 202 atoms create_atoms CPU = 7.29561e-05 secs 202 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 = 7 25 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 3 atoms, new total = 401 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 = 7 25 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) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5458.6574 0 -5458.6574 43560.202 92 0 -5509.9287 0 -5509.9287 -3054.9228 Loop time of 0.253429 on 1 procs for 92 steps with 401 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5458.65741582 -5509.9240605 -5509.92872165 Force two-norm initial, final = 62.1122 0.263471 Force max component initial, final = 17.3844 0.0908281 Final line search alpha, max atom move = 1 0.0908281 Iterations, force evaluations = 92 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24895 | 0.24895 | 0.24895 | 0.0 | 98.23 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.30 Comm | 0.002296 | 0.002296 | 0.002296 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001436 | | | 0.57 Nlocal: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 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: 30580 ave 30580 max 30580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30580 Ave neighs/atom = 76.2594 Neighbor list builds = 1 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.44 | 4.44 | 4.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -5509.9287 0 -5509.9287 -3054.9228 4913.5156 117 0 -5511.5384 0 -5511.5384 -14211.841 4954.458 Loop time of 0.0392981 on 1 procs for 25 steps with 401 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 = -5509.92872165 -5511.53365987 -5511.53843818 Force two-norm initial, final = 106.974 1.87172 Force max component initial, final = 98.3625 1.20314 Final line search alpha, max atom move = 0.000209814 0.000252435 Iterations, force evaluations = 25 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037925 | 0.037925 | 0.037925 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001045 | | | 2.66 Nlocal: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2715 ave 2715 max 2715 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: 30368 ave 30368 max 30368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30368 Ave neighs/atom = 75.7307 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 = 7 25 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) = 4.578 | 4.578 | 4.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5511.5384 0 -5511.5384 -14211.841 Loop time of 9.53674e-07 on 1 procs for 0 steps with 401 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: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 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: 30422 ave 30422 max 30422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30422 Ave neighs/atom = 75.8653 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) = 4.578 | 4.578 | 4.578 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 -5511.5384 -5511.5384 18.014944 73.258225 3.7541086 -14211.841 -14211.841 -265.12652 -42769.195 398.79889 2.3045432 218.586 Loop time of 9.53674e-07 on 1 procs for 0 steps with 401 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: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15211 ave 15211 max 15211 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30422 ave 30422 max 30422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30422 Ave neighs/atom = 75.8653 Neighbor list builds = 0 Dangerous builds = 0 401 -5511.53843817678 eV 2.30454316291832 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