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 -37.350777 0.0000000) to (32.346722 37.350777 6.3437140) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8058218 5.7462734 6.3437140 Created 619 atoms using lattice units in orthogonal box = (0.0000000 -37.350777 0.0000000) to (32.346722 37.350777 6.3437140) create_atoms CPU = 0.002 seconds 619 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8058218 5.7462734 6.3437140 Created 628 atoms using lattice units in orthogonal box = (0.0000000 -37.350777 0.0000000) to (32.346722 37.350777 6.3437140) create_atoms CPU = 0.001 seconds 628 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 = 11 25 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 3 atoms, new total = 1244 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 = 11 25 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) = 4.607 | 4.607 | 4.607 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16819.474 0 -16819.474 36701.572 331 0 -17140.988 0 -17140.988 -50055.155 Loop time of 7.23289 on 1 procs for 331 steps with 1244 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16819.4735006737 -17140.9730435338 -17140.9882126065 Force two-norm initial, final = 268.16935 0.49655546 Force max component initial, final = 92.459099 0.22327824 Final line search alpha, max atom move = 0.67030770 0.14966512 Iterations, force evaluations = 331 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1156 | 7.1156 | 7.1156 | 0.0 | 98.38 Neigh | 0.056511 | 0.056511 | 0.056511 | 0.0 | 0.78 Comm | 0.026021 | 0.026021 | 0.026021 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03474 | | | 0.48 Nlocal: 1244.00 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445.00 ave 4445 max 4445 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: 81276.0 ave 81276 max 81276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81276 Ave neighs/atom = 65.334405 Neighbor list builds = 7 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 = 11 25 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 : 331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step Temp E_pair E_mol TotEng Press Volume 331 0 -17140.988 0 -17140.988 -50055.155 15328.636 352 0 -17151.228 0 -17151.228 15.144534 14846.49 Loop time of 0.265281 on 1 procs for 21 steps with 1244 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17140.9882126065 -17151.2262430531 -17151.228065234 Force two-norm initial, final = 875.77805 3.1398623 Force max component initial, final = 606.56580 0.87314811 Final line search alpha, max atom move = 0.00018972815 0.00016566078 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25097 | 0.25097 | 0.25097 | 0.0 | 94.60 Neigh | 0.0078605 | 0.0078605 | 0.0078605 | 0.0 | 2.96 Comm | 0.00099602 | 0.00099602 | 0.00099602 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005458 | | | 2.06 Nlocal: 1244.00 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476.00 ave 4476 max 4476 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: 82994.0 ave 82994 max 82994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82994 Ave neighs/atom = 66.715434 Neighbor list builds = 1 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 = 11 25 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.751 | 4.751 | 4.751 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17151.228 0 -17151.228 15.144534 Loop time of 1.832e-06 on 1 procs for 0 steps with 1244 atoms 163.8% 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 | | 1.832e-06 | | |100.00 Nlocal: 1244.00 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453.00 ave 4453 max 4453 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: 83212.0 ave 83212 max 83212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83212 Ave neighs/atom = 66.890675 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 = 11 25 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.751 | 4.751 | 4.751 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 -17151.228 -17151.228 31.735742 73.454459 6.3687906 15.144534 15.144534 79.089297 60.943589 -94.599284 2.1940783 3049.884 Loop time of 2.131e-06 on 1 procs for 0 steps with 1244 atoms 187.7% 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 | | 2.131e-06 | | |100.00 Nlocal: 1244.00 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453.00 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41606.0 ave 41606 max 41606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83212.0 ave 83212 max 83212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83212 Ave neighs/atom = 66.890675 Neighbor list builds = 0 Dangerous builds = 0 1244 -17151.228065234 eV 2.19407830233838 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions