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 = 0.000188112 secs Reading potential file ./SM_469631949122_000-files/C.lcbop with DATE: 2012-05-22 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 = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 1 1 233 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 6.537 | 6.537 | 6.537 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -14.66608 -397.4586 -596.18789 -596.18789 1.1741536e-12 100 2 2.475 -14.694719 -164.44081 -246.66122 -246.66122 5.894675e-11 164 2 2.4593193 -14.69996 -3.4633147e-09 -5.0058167e-09 -5.3841275e-09 1.0325548e-10 Loop time of 0.00729299 on 1 procs for 164 steps with 2 atoms 137.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.6660803934 -14.6999604261 -14.6999604261 Force two-norm initial, final = 2.84838 2.44159e-11 Force max component initial, final = 2.01411 1.72647e-11 Final line search alpha, max atom move = 1 1.72647e-11 Iterations, force evaluations = 164 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057361 | 0.0057361 | 0.0057361 | 0.0 | 78.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 5.91 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.48 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.96 Other | | 0.001021 | | | 14.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 322 ave 322 max 322 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: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 Final surface pressure = -5.00581670925159e-06 bar*angstrom Cohesive energy = 7.34998021303686 eV/atom Equilibrium lattice constant = 2.45931934901003 angstrom Total wall time: 0:00:00