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 = 0.00012517 secs Reading potential file ./SM_435704953434_000-files/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 2 475 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) = 5.536 | 5.536 | 5.536 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -14.599869 799.52416 1199.2862 1199.2862 -4.9952074e-12 100 2 2.525 -14.669865 576.7633 865.14495 865.14495 -9.7259113e-11 200 2 2.55 -14.718095 362.67459 544.01188 544.01188 -1.7240233e-10 300 2 2.575 -14.744981 156.53778 234.80667 234.80667 -2.3000992e-10 380 2 2.5946065 -14.751375 -3.4321115e-12 -4.719311e-10 4.6163477e-10 -2.8213084e-10 Loop time of 0.00229406 on 1 procs for 380 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 = -14.5998687755 -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 | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 35.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 18.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 2.05 Modify | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 5.28 Other | | 0.0009005 | | | 39.25 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 = -4.71931101589355e-07 bar*angstrom Cohesive energy = 7.37568769425582 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