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 = 0.002 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_667792548433_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 = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 2 1 152 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 6.388 | 6.388 | 6.388 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 -14.599869 2.5 375 2132.0644 2132.0644 3198.0966 3198.0966 -1.3320553e-11 100 2 -14.669865 2.525 375 1538.0355 1538.0355 2307.0532 2307.0532 -2.5935763e-10 200 2 -14.718095 2.55 375 967.13224 967.13224 1450.6984 1450.6984 -4.5973954e-10 300 2 -14.744981 2.575 375 417.43408 417.43408 626.15112 626.15112 -6.1381412e-10 380 2 -14.751375 2.5946065 375 -9.1521562e-12 -9.1521562e-12 -1.2584826e-09 1.2310261e-09 -7.5234901e-10 Loop time of 0.167244 on 1 procs for 380 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 = -14.5998687754893 -14.7513753885116 -14.7513753885116 Force two-norm initial, final = 5.7297825 2.5526586e-14 Force max component initial, final = 4.0515681 1.8050022e-14 Final line search alpha, max atom move = 1.0000000 1.8050022e-14 Iterations, force evaluations = 380 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13827 | 0.13827 | 0.13827 | 0.0 | 82.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046424 | 0.0046424 | 0.0046424 | 0.0 | 2.78 Output | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.81 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.60 Other | | 0.02197 | | | 13.14 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 = -4.71930966302209e-07 bar*angstrom Cohesive energy = 7.3756876942558 eV/atom Equilibrium lattice constant = 2.59460652550488 angstrom Total wall time: 0:00:00