LAMMPS (23 Jun 2022) 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 = 2.5 2.1650635 375 Created triclinic box = (0 0 0) to (2.5 2.1650635 375) with tilt (-1.25 0 0) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in triclinic box = (0 0 0) to (2.5 2.1650635 375) with tilt (-1.25 0 0) create_atoms CPU = 0.002 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_068985622065_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:187) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 1 116 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.413 | 6.413 | 6.413 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 -1158.3111 -1158.3111 -1737.4667 -1737.4667 -5.6962892e-12 100 2 -14.656159 2.475 375 -595.56761 -595.56761 -893.35141 -893.35141 2.295272e-10 196 2 -14.666917 2.4513408 375 -4.2952557e-09 -4.2952557e-09 -5.6565297e-09 -7.2292374e-09 5.5591112e-10 Loop time of 0.0702738 on 1 procs for 196 steps with 2 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.6227722127053 -14.6669174256069 -14.6669174256069 Force two-norm initial, final = 3.1128847 1.1318543e-11 Force max component initial, final = 2.2011419 8.0034186e-12 Final line search alpha, max atom move = 1 8.0034186e-12 Iterations, force evaluations = 196 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058956 | 0.058956 | 0.058956 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020558 | 0.0020558 | 0.0020558 | 0.0 | 2.93 Output | 0.0003923 | 0.0003923 | 0.0003923 | 0.0 | 0.56 Modify | 0.00038229 | 0.00038229 | 0.00038229 | 0.0 | 0.54 Other | | 0.008488 | | | 12.08 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 194 ave 194 max 194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90 Ave neighs/atom = 45 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -2.12119865551865e-06 bar*angstrom Cohesive energy = 7.33345871280345 eV/atom Equilibrium lattice constant = 2.45134083214593 angstrom Total wall time: 0:00:00