LAMMPS (8 Apr 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 # For Simulator : LAMMPS Stable version (29 Oct 2020) # Running on : LAMMPS 8 Apr 2021 # Lattice spacing in x,y,z = 2.5000000 2.1650635 375.00000 Created triclinic box = (0.0000000 0.0000000 0.0000000) to (2.5000000 2.1650635 375.00000) with tilt (-1.2500000 0.0000000 0.0000000) 1 by 1 by 1 MPI processor grid Created 2 atoms create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_424780295507_000#item-citation - pair reax/c command: - fix qeq/reax command: The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 63 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real 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) = 92.13 | 92.13 | 92.13 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 -17.17478 2.5 375 2033.1529 2060.0921 3090.1382 3090.1382 2.151462e-11 6 2 -17.176046 2.5008208 375 -0.000732713 -0.00074242145 -0.0011136322 -0.0011136322 2.3263502e-11 Loop time of 0.0298263 on 1 procs for 6 steps with 2 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -396.059845774516 -396.089030328387 -396.0890303284 Force two-norm initial, final = 127.67154 4.6025714e-05 Force max component initial, final = 90.277411 3.2545094e-05 Final line search alpha, max atom move = 0.054748983 1.7818108e-06 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029361 | 0.029361 | 0.029361 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0002622 | 0.0002622 | 0.0002622 | 0.0 | 0.88 Other | | 0.0001641 | | | 0.55 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 574.000 ave 574 max 574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335.000 ave 335 max 335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335 Ave neighs/atom = 167.50000 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -0.417612057270941 bar*angstrom Cohesive energy = 8.479786932523 eV/atom Equilibrium lattice constant = 2.50082084309422 angstrom Total wall time: 0:00:00