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 = 0.000115156 secs Reading potential file ./SM_435704953434_000-files/b'SiC.edip' with DATE: 2017-05-16 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 = 4.21226 ghost atom cutoff = 4.21226 binsize = 2.10613, bins = 2 2 179 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair edip/multi, 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) = 6.231 | 6.231 | 6.231 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 -14.599869 2.5 375 2132.0644 2132.0644 3198.0966 3198.0966 -1.3320553e-11 100 2 -14.669865 2.525 375 1538.0355 1538.0355 2307.0532 2307.0532 -2.5935763e-10 200 2 -14.718095 2.55 375 967.13224 967.13224 1450.6984 1450.6984 -4.5973954e-10 300 2 -14.744981 2.575 375 417.43408 417.43408 626.15112 626.15112 -6.1335979e-10 380 2 -14.751375 2.5946065 375 -9.1522973e-12 -9.1522973e-12 -1.2584829e-09 1.231026e-09 -7.5234891e-10 Loop time of 0.00233889 on 1 procs for 380 steps with 2 atoms 427.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.5998687755 -14.7513753885 -14.7513753885 Force two-norm initial, final = 5.72978 2.5527e-14 Force max component initial, final = 4.05157 1.80503e-14 Final line search alpha, max atom move = 1 1.80503e-14 Iterations, force evaluations = 380 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 35.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 16.92 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 4.31 Modify | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 5.42 Other | | 0.0008845 | | | 37.82 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 tension = -4.71931101589354e-07 bar*angstrom Cohesive energy = 7.3756876942558 eV/atom Equilibrium lattice constant = 2.59460652550488 angstrom Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:00