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 = 0.001 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_996970420049_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 = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 2 1 158 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.75 pair build: full/bin/atomonly stencil: full/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) = 6.390 | 6.390 | 6.390 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 -14.622772 2.5 375 -1158.3103 -1158.3103 -1737.4654 -1737.4654 -6.1344652e-12 100 2 -14.656159 2.475 375 -595.56633 -595.56633 -893.3495 -893.3495 2.3091312e-10 196 2 -14.666917 2.4513409 375 -4.232062e-09 -4.232062e-09 -5.5644737e-09 -7.1317123e-09 5.6037986e-10 Loop time of 0.042248 on 1 procs for 196 steps with 2 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.6227722076798 -14.6669174251153 -14.6669174251153 Force two-norm initial, final = 3.1128825 1.1152020e-11 Force max component initial, final = 2.2011404 7.8856688e-12 Final line search alpha, max atom move = 1.0000000 7.8856688e-12 Iterations, force evaluations = 196 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03666 | 0.03666 | 0.03666 | 0.0 | 86.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096349 | 0.00096349 | 0.00096349 | 0.0 | 2.28 Output | 0.00035412 | 0.00035412 | 0.00035412 | 0.0 | 0.84 Modify | 0.00016267 | 0.00016267 | 0.00016267 | 0.0 | 0.39 Other | | 0.004108 | | | 9.72 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: 48.0000 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 24.000000 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -2.08667762285321e-06 bar*angstrom Cohesive energy = 7.33345871255765 eV/atom Equilibrium lattice constant = 2.4513408607717 angstrom Total wall time: 0:00:00