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 = 0.000138044 secs 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 ghost atom cutoff = 4 binsize = 2, bins = 2 2 500 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) = 5.541 | 5.541 | 5.541 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -14.716552 179.16812 268.75217 268.75217 6.3097357e-12 66 2 2.5161851 -14.722375 -1.0956133e-09 -1.6974517e-09 -1.5893881e-09 -6.2288233e-12 Loop time of 0.00069499 on 1 procs for 66 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 = -14.7165517958 -14.7223749142 -14.7223749142 Force two-norm initial, final = 1.28401 7.90253e-12 Force max component initial, final = 0.90793 5.58794e-12 Final line search alpha, max atom move = 1 5.58794e-12 Iterations, force evaluations = 66 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 52.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 11.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 3.02 Other | | 0.0002279 | | | 32.80 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 = -1.69745169138159e-06 bar*angstrom Cohesive energy = 7.36118745711476 eV/atom Equilibrium lattice constant = 2.51618510778205 angstrom Total wall time: 0:00:00