LAMMPS (8 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5 2.16506 1000 Created triclinic box = (0 0 0) to (2.5 2.16506 1000) with tilt (-1.25 0 0) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 0.000111818 secs Reading potential file ./SM_578912636995_000-files/SiC.tersoff.zbl with DATE: 2009-04-15 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 2 2 488 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on 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) = 5.538 | 5.538 | 5.538 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -9.9434417 1917.8678 2876.8018 2876.8018 1.0516226e-11 100 2 2.525 -10.121546 1585.0502 2377.5753 2377.5753 -2.6803439e-11 200 2 2.55 -10.268746 1282.0902 1923.1354 1923.1354 -6.5701144e-11 300 2 2.575 -10.387371 1006.5454 1509.8181 1509.8181 -1.1399434e-10 400 2 2.6 -10.479592 756.1892 1134.2838 1134.2838 -1.3125837e-10 500 2 2.625 -10.547433 528.98812 793.48218 793.48218 -1.5070873e-10 600 2 2.65 -10.592787 323.08173 484.6226 484.6226 -1.460067e-10 700 2 2.675 -10.61742 136.76517 205.14776 205.14776 -1.4880152e-10 782 2 2.6951166 -10.62332 -6.8097611e-10 -1.4027349e-09 -6.4019348e-10 -1.9409399e-10 Loop time of 0.00603604 on 1 procs for 782 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.94344172843 -10.6233195872 -10.6233195872 Force two-norm initial, final = 13.7444 5.26109e-12 Force max component initial, final = 9.71875 3.72015e-12 Final line search alpha, max atom move = 1 3.72015e-12 Iterations, force evaluations = 782 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030711 | 0.0030711 | 0.0030711 | 0.0 | 50.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 13.65 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 1.88 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 3.87 Other | | 0.001794 | | | 29.72 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 98 ave 98 max 98 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 18 Neighbor list builds = 0 Dangerous builds = 0 Final surface pressure = -1.40273485206048e-06 bar*angstrom Cohesive energy = 5.31165979361742 eV/atom Equilibrium lattice constant = 2.69511664235225 angstrom Total wall time: 0:00:00