LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5 2.16506 375 Created triclinic box = (0 0 0) to (2.5 2.16506 375) with tilt (-1.25 0 0) 1 by 1 by 1 MPI processor grid Created 2 atoms create_atoms CPU = 0.000108004 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 4.48448 ghost atom cutoff = 4.48448 binsize = 2.24224, bins = 2 1 168 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.48448 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) = 6.391 | 6.391 | 6.391 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 -18.730201 2.5 375 -4308.7419 -4308.7419 -6463.1128 -6463.1128 -6.2045734e-11 71 2 -18.827286 2.4844767 375 -3939.273 -3939.273 -5908.9095 -5908.9095 2.2112451e-10 Loop time of 0.00380111 on 1 procs for 71 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -18.7302012448 -18.8272856898 -18.8272856898 Force two-norm initial, final = 11.5795 10.5208 Force max component initial, final = 8.18791 7.43933 Final line search alpha, max atom move = 1.02555e-10 7.62939e-10 Iterations, force evaluations = 71 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031545 | 0.0031545 | 0.0031545 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 4.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 1.50 Other | | 0.0004184 | | | 11.01 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 24 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -2215841.06408049 bar*angstrom Cohesive energy = 9.41364284492375 eV/atom Equilibrium lattice constant = 2.48447668075561 angstrom Total wall time: 0:00:00