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_028979335952_001#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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 2 1 108 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.409 | 6.409 | 6.409 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 -15.258522 2.5 375 -539.63717 -539.63717 -809.45576 -809.45576 -1.286311e-11 100 2 -15.27024 2.475 375 -77.049182 -77.049182 -115.57377 -115.57377 1.8496364e-10 118 2 -15.270477 2.4709032 375 -2.0575995e-11 -2.0575995e-11 3.6497196e-10 -4.2669994e-10 2.3263256e-10 Loop time of 0.0143743 on 1 procs for 118 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 = -15.2585216061003 -15.2704772224513 -15.2704772224513 Force two-norm initial, final = 1.4502393 5.4653050e-14 Force max component initial, final = 1.0254741 3.8645542e-14 Final line search alpha, max atom move = 1.0000000 3.8645542e-14 Iterations, force evaluations = 118 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012778 | 0.012778 | 0.012778 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033936 | 0.00033936 | 0.00033936 | 0.0 | 2.36 Output | 7.2274e-05 | 7.2274e-05 | 7.2274e-05 | 0.0 | 0.50 Modify | 2.6971e-05 | 2.6971e-05 | 2.6971e-05 | 0.0 | 0.19 Other | | 0.001157 | | | 8.05 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 194.000 ave 194 max 194 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: 114.000 ave 114 max 114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114 Ave neighs/atom = 57.000000 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = 1.36864483207825e-07 bar*angstrom Cohesive energy = 7.63523861122565 eV/atom Equilibrium lattice constant = 2.47090324373093 angstrom Total wall time: 0:00:00