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 = 2.8665046 2.8665046 2.8665046 Created orthogonal box = (0.0000000 -38.028481 0.0000000) to (23.287593 38.028481 7.0214736) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2341079 4.3214183 4.6809824 Created 525 atoms using lattice units in orthogonal box = (0.0000000 -38.028481 0.0000000) to (23.287593 38.028481 7.0214736) create_atoms CPU = 0.003 seconds 525 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2341079 4.3214183 4.6809824 Created 531 atoms using lattice units in orthogonal box = (0.0000000 -38.028481 0.0000000) to (23.287593 38.028481 7.0214736) create_atoms CPU = 0.002 seconds 531 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 = 8 26 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 1 atoms, new total = 1055 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 = 8 26 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) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14029.147 0 -14029.147 71747.236 78 0 -14616.856 0 -14616.856 9224.2083 Loop time of 3.68784 on 1 procs for 78 steps with 1055 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14029.1469200576 -14616.8416481656 -14616.8557475592 Force two-norm initial, final = 539.08894 0.45619182 Force max component initial, final = 97.744383 0.057936429 Final line search alpha, max atom move = 0.65098143 0.037715539 Iterations, force evaluations = 78 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6024 | 3.6024 | 3.6024 | 0.0 | 97.68 Neigh | 0.055455 | 0.055455 | 0.055455 | 0.0 | 1.50 Comm | 0.012657 | 0.012657 | 0.012657 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01729 | | | 0.47 Nlocal: 1055.00 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154.00 ave 4154 max 4154 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: 67812.0 ave 67812 max 67812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67812 Ave neighs/atom = 64.276777 Neighbor list builds = 4 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 = 8 26 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -14616.856 0 -14616.856 9224.2083 12436.319 86 0 -14617.39 0 -14617.39 -47.873213 12503.908 Loop time of 0.279249 on 1 procs for 8 steps with 1055 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14616.8557475593 -14617.3846486337 -14617.3901000452 Force two-norm initial, final = 155.79951 1.0449547 Force max component initial, final = 148.59537 0.63409077 Final line search alpha, max atom move = 0.00010335757 6.5538083e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27437 | 0.27437 | 0.27437 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008845 | 0.0008845 | 0.0008845 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003999 | | | 1.43 Nlocal: 1055.00 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4157.00 ave 4157 max 4157 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: 67770.0 ave 67770 max 67770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67770 Ave neighs/atom = 64.236967 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 26 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) = 4.701 | 4.701 | 4.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14617.39 0 -14617.39 -47.873213 Loop time of 6.575e-06 on 1 procs for 0 steps with 1055 atoms 167.3% 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 | | 6.575e-06 | | |100.00 Nlocal: 1055.00 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4163.00 ave 4163 max 4163 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: 67672.0 ave 67672 max 67672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67672 Ave neighs/atom = 64.144076 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 26 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) = 4.701 | 4.701 | 4.701 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 -14617.39 -14617.39 23.252179 76.647615 7.0159011 -47.873213 -47.873213 -81.125067 -58.344128 -4.1504424 2.2705533 844.79919 Loop time of 7.217e-06 on 1 procs for 0 steps with 1055 atoms 249.4% 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 | | 7.217e-06 | | |100.00 Nlocal: 1055.00 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4163.00 ave 4163 max 4163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33836.0 ave 33836 max 33836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67672.0 ave 67672 max 67672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67672 Ave neighs/atom = 64.144076 Neighbor list builds = 0 Dangerous builds = 0 1055 -14617.3901000452 eV 2.27055328325322 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions