LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6625450 3.6625450 3.6625450 Created orthogonal box = (0.0000000 -48.589150 0.0000000) to (17.178859 48.589150 5.1796208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2468578 5.5214944 5.1796208 Created 352 atoms using lattice units in orthogonal box = (0.0000000 -48.589150 0.0000000) to (17.178859 48.589150 5.1796208) create_atoms CPU = 0.001 seconds 352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2468578 5.5214944 5.1796208 Created 360 atoms using lattice units in orthogonal box = (0.0000000 -48.589150 0.0000000) to (17.178859 48.589150 5.1796208) create_atoms CPU = 0.001 seconds 360 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 6 33 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 0 atoms, new total = 712 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_140444321607_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 6 33 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) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9296.6877 0 -9296.6877 95504.661 153 0 -9797.3202 0 -9797.3202 -18307.029 Loop time of 2.04277 on 1 procs for 153 steps with 712 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9296.68766312689 -9797.31149841813 -9797.32022040189 Force two-norm initial, final = 374.59383 0.30913024 Force max component initial, final = 93.549391 0.034772930 Final line search alpha, max atom move = 1.0000000 0.034772930 Iterations, force evaluations = 153 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0117 | 2.0117 | 2.0117 | 0.0 | 98.48 Neigh | 0.0082606 | 0.0082606 | 0.0082606 | 0.0 | 0.40 Comm | 0.012488 | 0.012488 | 0.012488 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01036 | | | 0.51 Nlocal: 712.000 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3925.00 ave 3925 max 3925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55024.0 ave 55024 max 55024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55024 Ave neighs/atom = 77.280899 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 6 33 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153 0 -9797.3202 0 -9797.3202 -18307.029 8646.9228 162 0 -9798.2246 0 -9798.2246 -21.066365 8533.7719 Loop time of 0.0738943 on 1 procs for 9 steps with 712 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9797.32022040188 -9798.22339265082 -9798.22464856779 Force two-norm initial, final = 183.46755 0.62829351 Force max component initial, final = 129.09262 0.24570789 Final line search alpha, max atom move = 0.00025893969 6.3623523e-05 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07199 | 0.07199 | 0.07199 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003301 | 0.0003301 | 0.0003301 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001575 | | | 2.13 Nlocal: 712.000 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3737.00 ave 3737 max 3737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52784.0 ave 52784 max 52784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52784 Ave neighs/atom = 74.134831 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 = 6 33 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.673 | 4.673 | 4.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9798.2246 0 -9798.2246 -21.066365 Loop time of 1.712e-06 on 1 procs for 0 steps with 712 atoms 175.2% 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 | | 1.712e-06 | | |100.00 Nlocal: 712.000 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790.00 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53440.0 ave 53440 max 53440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53440 Ave neighs/atom = 75.056180 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 = 6 33 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.673 | 4.673 | 4.673 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 -9798.2246 -9798.2246 17.2065 96.527817 5.1380227 -21.066365 -21.066365 -40.820458 23.381411 -45.760048 2.3480171 1639.2827 Loop time of 1.996e-06 on 1 procs for 0 steps with 712 atoms 200.4% 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 | | 1.996e-06 | | |100.00 Nlocal: 712.000 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790.00 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26720.0 ave 26720 max 26720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53440.0 ave 53440 max 53440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53440 Ave neighs/atom = 75.056180 Neighbor list builds = 0 Dangerous builds = 0 712 -9798.22464856779 eV 2.34801706963147 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions