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 -41.436967 0.0000000) to (6.3437140 41.436967 8.9713664) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3437140 5.1796208 5.9809110 Created 192 atoms using lattice units in orthogonal box = (0.0000000 -41.436967 0.0000000) to (6.3437140 41.436967 8.9713664) create_atoms CPU = 0.001 seconds 192 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3437140 5.1796208 5.9809110 Created 198 atoms using lattice units in orthogonal box = (0.0000000 -41.436967 0.0000000) to (6.3437140 41.436967 8.9713664) create_atoms CPU = 0.000 seconds 198 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 28 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 0 atoms, new total = 390 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 28 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) = 4.426 | 4.426 | 4.426 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5074.1071 0 -5074.1071 157997.19 171 0 -5369.3302 0 -5369.3302 -5568.266 Loop time of 1.31776 on 1 procs for 171 steps with 390 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 = -5074.10712358156 -5369.32539665387 -5369.33024285433 Force two-norm initial, final = 276.99125 0.26825577 Force max component initial, final = 45.687708 0.032533776 Final line search alpha, max atom move = 1.0000000 0.032533776 Iterations, force evaluations = 171 329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 98.28 Neigh | 0.0077537 | 0.0077537 | 0.0077537 | 0.0 | 0.59 Comm | 0.0079401 | 0.0079401 | 0.0079401 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006933 | | | 0.53 Nlocal: 390.000 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535.00 ave 2535 max 2535 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: 28560.0 ave 28560 max 28560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28560 Ave neighs/atom = 73.230769 Neighbor list builds = 3 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 28 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 : 171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171 0 -5369.3302 0 -5369.3302 -5568.266 4716.5033 202 0 -5373.0325 0 -5373.0325 -14.200047 4704.7217 Loop time of 0.147593 on 1 procs for 31 steps with 390 atoms 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5369.33024285433 -5373.03037275874 -5373.03249109165 Force two-norm initial, final = 176.46421 1.1776835 Force max component initial, final = 140.26325 0.23543614 Final line search alpha, max atom move = 0.00030581099 7.1998958e-05 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13819 | 0.13819 | 0.13819 | 0.0 | 93.63 Neigh | 0.0044187 | 0.0044187 | 0.0044187 | 0.0 | 2.99 Comm | 0.00091629 | 0.00091629 | 0.00091629 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004072 | | | 2.76 Nlocal: 390.000 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2553.00 ave 2553 max 2553 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: 28656.0 ave 28656 max 28656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28656 Ave neighs/atom = 73.476923 Neighbor list builds = 2 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 27 4 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) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5373.0325 0 -5373.0325 -14.200047 Loop time of 1.65e-06 on 1 procs for 0 steps with 390 atoms 181.8% 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 | | 1.65e-06 | | |100.00 Nlocal: 390.000 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541.00 ave 2541 max 2541 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: 28440.0 ave 28440 max 28440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28440 Ave neighs/atom = 72.923077 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 27 4 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) = 4.567 | 4.567 | 4.567 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 -5373.0325 -5373.0325 6.3444406 80.406668 9.2224974 -14.200047 -14.200047 -50.522728 77.78998 -69.867392 2.364115 67.935524 Loop time of 1.704e-06 on 1 procs for 0 steps with 390 atoms 117.4% 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 | | 1.704e-06 | | |100.00 Nlocal: 390.000 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541.00 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14220.0 ave 14220 max 14220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28440.0 ave 28440 max 28440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28440 Ave neighs/atom = 72.923077 Neighbor list builds = 0 Dangerous builds = 0 390 -5373.03249109164 eV 2.36411497407999 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01 Potential info: proved magnetic potential with 5th order knot functions Potential info: proved magnetic potential with 5th order knot functions