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_374144505645_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 = 8.8 ghost atom cutoff = 8.8 binsize = 4.4, bins = 1 1 86 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.4 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) = 6.468 | 6.468 | 6.468 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 -14.689668 2.5 375 -1124.4558 -1124.4558 -1686.6837 -1686.6837 1.2970012e-11 100 2 -14.719593 2.475 375 -448.76707 -448.76707 -673.15061 -673.15061 1.3926319e-10 164 2 -14.724903 2.4593667 375 -1.2484547e-09 -1.2484547e-09 -1.3792389e-09 -2.3661251e-09 2.2791275e-10 Loop time of 0.0746248 on 1 procs for 164 steps with 2 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 = -14.6896676513383 -14.7249026144216 -14.7249026144216 Force two-norm initial, final = 3.0219008 3.3006074e-12 Force max component initial, final = 2.1368065 2.3338819e-12 Final line search alpha, max atom move = 1.0000000 2.3338819e-12 Iterations, force evaluations = 164 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071408 | 0.071408 | 0.071408 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.92 Output | 0.00013254 | 0.00013254 | 0.00013254 | 0.0 | 0.18 Modify | 4.9956e-05 | 4.9956e-05 | 4.9956e-05 | 0.0 | 0.07 Other | | 0.002347 | | | 3.14 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 322.000 ave 322 max 322 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: 72.0000 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72 Ave neighs/atom = 36.000000 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -5.17214577320066e-07 bar*angstrom Cohesive energy = 7.3624513072108 eV/atom Equilibrium lattice constant = 2.45936672129457 angstrom Total wall time: 0:00:00