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 -32.048496 0.0000000) to (6.4096991 32.048496 2.8665046) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8458195 3.8458195 2.8665046 Created 50 atoms using lattice units in orthogonal box = (0.0000000 -32.048496 0.0000000) to (6.4096991 32.048496 2.8665046) create_atoms CPU = 0.000 seconds 50 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8458195 3.8458195 2.8665046 Created 51 atoms using lattice units in orthogonal box = (0.0000000 -32.048496 0.0000000) to (6.4096991 32.048496 2.8665046) create_atoms CPU = 0.000 seconds 51 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 = 3 22 1 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 = 100 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 = 3 22 1 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) = 4.376 | 4.376 | 4.376 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1377.453 0 -1377.453 32148.856 15 0 -1385.0154 0 -1385.0154 13116.338 Loop time of 0.0295464 on 1 procs for 15 steps with 100 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 = -1377.4529584578 -1385.0140675504 -1385.01538866384 Force two-norm initial, final = 25.760705 0.11020971 Force max component initial, final = 9.8737240 0.023085410 Final line search alpha, max atom move = 1.0000000 0.023085410 Iterations, force evaluations = 15 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02886 | 0.02886 | 0.02886 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037332 | 0.00037332 | 0.00037332 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000313 | | | 1.06 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1625.00 ave 1625 max 1625 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: 6510.00 ave 6510 max 6510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6510 Ave neighs/atom = 65.100000 Neighbor list builds = 0 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 = 3 22 1 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -1385.0154 0 -1385.0154 13116.338 1177.6817 28 0 -1385.1467 0 -1385.1467 -22.398974 1186.6683 Loop time of 0.0149932 on 1 procs for 13 steps with 100 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 = -1385.01538866384 -1385.14566567806 -1385.14667384458 Force two-norm initial, final = 22.723278 0.35810434 Force max component initial, final = 22.136852 0.22214493 Final line search alpha, max atom move = 0.0010140638 0.00022526914 Iterations, force evaluations = 13 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014074 | 0.014074 | 0.014074 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018371 | 0.00018371 | 0.00018371 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000735 | | | 4.90 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1610.00 ave 1610 max 1610 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: 6406.00 ave 6406 max 6406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6406 Ave neighs/atom = 64.060000 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 = 3 22 1 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) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1385.1467 0 -1385.1467 -22.398974 Loop time of 1.979e-06 on 1 procs for 0 steps with 100 atoms 101.1% 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 | | 1.979e-06 | | |100.00 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1610.00 ave 1610 max 1610 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: 6404.00 ave 6404 max 6404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6404 Ave neighs/atom = 64.040000 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 = 3 22 1 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) = 4.514 | 4.514 | 4.514 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 -1385.1467 -1385.1467 6.4001142 64.920442 2.8560129 -22.398974 -22.398974 291.43538 -59.801794 -298.83051 2.4085218 68.881149 Loop time of 1.951e-06 on 1 procs for 0 steps with 100 atoms 102.5% 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 | | 1.951e-06 | | |100.00 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3202.00 ave 3202 max 3202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6404.00 ave 6404 max 6404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6404 Ave neighs/atom = 64.040000 Neighbor list builds = 0 Dangerous builds = 0 100 -1385.14667384458 eV 2.40852180312048 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