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 -55.7899 0) to (27.8931 55.7899 3.66255) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80916 4.80916 3.66255 Created 466 atoms create_atoms CPU = 0.000203848 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80916 4.80916 3.66255 Created 466 atoms create_atoms CPU = 8.98838e-05 secs 466 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 38 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 8 atoms, new total = 924 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 38 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) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12654.231 0 -12654.231 13738.936 51 0 -12693.666 0 -12693.666 -3596.2911 Loop time of 0.455653 on 1 procs for 51 steps with 924 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12654.2311572 -12693.6577725 -12693.666235 Force two-norm initial, final = 44.7284 0.318915 Force max component initial, final = 12.0428 0.112813 Final line search alpha, max atom move = 0.997429 0.112523 Iterations, force evaluations = 51 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45086 | 0.45086 | 0.45086 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027204 | 0.0027204 | 0.0027204 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002071 | | | 0.45 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4924 ave 4924 max 4924 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: 71512 ave 71512 max 71512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71512 Ave neighs/atom = 77.3939 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -12693.666 0 -12693.666 -3596.2911 11398.965 59 0 -12694.018 0 -12694.018 -5591.1752 11416.134 Loop time of 0.0312181 on 1 procs for 8 steps with 924 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12693.666235 -12694.0094336 -12694.0182127 Force two-norm initial, final = 66.68 2.35791 Force max component initial, final = 57.4661 1.69032 Final line search alpha, max atom move = 0.00012666 0.000214096 Iterations, force evaluations = 8 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030321 | 0.030321 | 0.030321 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006876 | | | 2.20 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 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: 71300 ave 71300 max 71300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71300 Ave neighs/atom = 77.1645 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 = 10 38 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) = 4.705 | 4.705 | 4.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12694.018 0 -12694.018 -5591.1752 Loop time of 9.53674e-07 on 1 procs for 0 steps with 924 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: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 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: 71352 ave 71352 max 71352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71352 Ave neighs/atom = 77.2208 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) = 4.705 | 4.705 | 4.705 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 -12694.018 -12694.018 27.713418 111.57977 3.6918454 -5591.1752 -5591.1752 -209.82556 -16802.823 239.12289 2.3049466 401.40592 Loop time of 9.53674e-07 on 1 procs for 0 steps with 924 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: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35676 ave 35676 max 35676 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71352 ave 71352 max 71352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71352 Ave neighs/atom = 77.2208 Neighbor list builds = 0 Dangerous builds = 0 924 -12694.0182127482 eV 2.30494662952854 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