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 -46.9071 0) to (23.4517 46.9071 3.66255) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14794 5.14794 3.66255 Created 330 atoms create_atoms CPU = 0.000180006 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14794 5.14794 3.66255 Created 330 atoms create_atoms CPU = 7.51019e-05 secs 330 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 = 8 32 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 6 atoms, new total = 654 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 = 8 32 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) = 4.502 | 4.502 | 4.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8943.5575 0 -8943.5575 18631.327 86 0 -8989.3829 0 -8989.3829 -11198.446 Loop time of 0.496644 on 1 procs for 86 steps with 654 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8943.55745564 -8989.37388597 -8989.38285889 Force two-norm initial, final = 42.522 0.258082 Force max component initial, final = 13.465 0.0543272 Final line search alpha, max atom move = 0.889405 0.0483189 Iterations, force evaluations = 86 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48972 | 0.48972 | 0.48972 | 0.0 | 98.61 Neigh | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.25 Comm | 0.0033848 | 0.0033848 | 0.0033848 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002296 | | | 0.46 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850 ave 3850 max 3850 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: 49612 ave 49612 max 49612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49612 Ave neighs/atom = 75.8593 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -8989.3829 0 -8989.3829 -11198.446 8057.989 110 0 -8992.1835 0 -8992.1835 -12685.324 8066.5843 Loop time of 0.0656559 on 1 procs for 24 steps with 654 atoms 106.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8989.38285889 -8992.17733637 -8992.18350623 Force two-norm initial, final = 171.456 1.92745 Force max component initial, final = 133.113 1.20112 Final line search alpha, max atom move = 0.000144336 0.000173365 Iterations, force evaluations = 24 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063555 | 0.063555 | 0.063555 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001613 | | | 2.46 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 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: 49536 ave 49536 max 49536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49536 Ave neighs/atom = 75.7431 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 = 8 32 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) = 4.641 | 4.641 | 4.641 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8992.1835 0 -8992.1835 -12685.324 Loop time of 9.53674e-07 on 1 procs for 0 steps with 654 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: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3870 ave 3870 max 3870 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: 49716 ave 49716 max 49716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49716 Ave neighs/atom = 76.0183 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) = 4.641 | 4.641 | 4.641 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 -8992.1835 -8992.1835 22.948325 93.814248 3.7468809 -12685.324 -12685.324 -155.17558 -38144.853 244.05818 2.3182745 235.90221 Loop time of 0 on 1 procs for 0 steps with 654 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 | | 0 | | | 0.00 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3870 ave 3870 max 3870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24858 ave 24858 max 24858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49716 ave 49716 max 49716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49716 Ave neighs/atom = 76.0183 Neighbor list builds = 0 Dangerous builds = 0 654 -8992.1835062271 eV 2.31827450836888 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