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 = 0.000150204 secs Reading potential file ./SM_460187474631_000-files/b'CH.airebo-m' with DATE: 2016-03-15 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: 4000, page size: 100000 master list distance cutoff = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 62 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo/morse, 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) = 7.172 | 7.172 | 7.172 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 -14.700702 2.5 375 -2084.8795 -2084.8795 -3127.3192 -3127.3192 1.025028e-11 100 2 -14.769374 2.475 375 -1533.0095 -1533.0095 -2299.5142 -2299.5142 1.7979272e-10 200 2 -14.81517 2.45 375 -897.85826 -897.85826 -1346.7874 -1346.7874 2.3405332e-10 300 2 -14.835273 2.425 375 -169.47633 -169.47633 -254.21449 -254.21449 4.8101615e-10 323 2 -14.835946 2.4196359 375 -1.2826108e-08 -1.2826108e-08 -1.8078904e-08 -2.039942e-08 4.9444649e-10 Loop time of 0.0893979 on 1 procs for 323 steps with 2 atoms 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.7007018428 -14.8359459299 -14.8359459299 Force two-norm initial, final = 5.60298 3.33613e-11 Force max component initial, final = 3.9619 2.359e-11 Final line search alpha, max atom move = 1 2.359e-11 Iterations, force evaluations = 323 325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08453 | 0.08453 | 0.08453 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 1.60 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.22 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.16 Other | | 0.003099 | | | 3.47 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 574 ave 574 max 574 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: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -6.77958908947444e-06 bar*angstrom Cohesive energy = 7.4179729649431 eV/atom Equilibrium lattice constant = 2.41963594982428 angstrom Total wall time: 0:00:00