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 WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.5000000 2.1650635 375.00000 Created triclinic box = (0.0000000 0.0000000 0.0000000) to (2.5000000 2.1650635 375.00000) with tilt (-1.2500000 0.0000000 0.0000000) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in triclinic box = (0.0000000 0.0000000 0.0000000) to (2.5000000 2.1650635 375.00000) with tilt (-1.2500000 0.0000000 0.0000000) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. 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_105008013807_000#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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 2 2 183 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.358 | 6.358 | 6.358 Mbytes Step Atoms v_pe_metal v_lx_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pxy_metal 0 2 -15.954118 2.5 375 -211.81037 -211.81037 -317.71555 -317.71555 1.3221963e-11 33 2 -15.955404 2.4920489 375 -1.4795183e-09 -1.4795183e-09 -2.0912718e-09 -2.3472832e-09 6.1545286e-11 Loop time of 0.00220859 on 1 procs for 33 steps with 2 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15.9541179898888 -15.955403722679 -15.955403722679 Force two-norm initial, final = 0.56922639 3.9634622e-12 Force max component initial, final = 0.40250384 2.8025910e-12 Final line search alpha, max atom move = 1.0000000 2.8025910e-12 Iterations, force evaluations = 33 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018599 | 0.0018599 | 0.0018599 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.5436e-05 | 5.5436e-05 | 5.5436e-05 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.349e-06 | 7.349e-06 | 7.349e-06 | 0.0 | 0.33 Other | | 0.0002859 | | | 12.95 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 98.0000 ave 98 max 98 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: 36.0000 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 18.000000 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -7.84226911328858e-07 bar*angstrom Cohesive energy = 7.9777018613395 eV/atom Equilibrium lattice constant = 2.49204893979747 angstrom Total wall time: 0:00:00