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 = 0.000146151 secs Reading potential file ./SM_264944083668_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_264944083668_000-files/b'SiC.meam' with DATE: 2007-06-11 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 2 1 125 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none 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) = 11.83 | 11.83 | 11.83 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 15.261772 2.5 375 78729.238 78729.238 118093.86 118093.86 7.4213065e-10 100 2 12.413055 2.525 375 70581.377 70581.377 105872.07 105872.07 2.0970255e-10 200 2 9.835225 2.55 375 63201.476 63201.476 94802.214 94802.214 -1.268369e-09 300 2 7.5056795 2.575 375 56518.04 56518.04 84777.06 84777.06 -3.5067304e-09 400 2 5.4036589 2.6 375 50466.364 50466.364 75699.546 75699.546 -3.3822527e-09 500 2 3.5100927 2.625 375 44987.865 44987.865 67481.797 67481.797 -3.2116221e-09 600 2 1.80746 2.65 375 40029.482 40029.482 60044.223 60044.223 -3.3257082e-09 700 2 0.27966238 2.675 375 35543.141 35543.141 53314.711 53314.711 -2.8648886e-09 800 2 -1.0880934 2.7 375 31485.267 31485.267 47227.9 47227.9 -4.247423e-09 900 2 -2.3094021 2.725 375 27816.354 27816.354 41724.531 41724.531 -5.0732685e-09 1000 2 -3.396758 2.75 375 24500.571 24500.571 36750.857 36750.857 -4.9307485e-09 1100 2 -4.3616441 2.775 375 21505.412 21505.412 32258.118 32258.118 -4.8952246e-09 1200 2 -5.2146147 2.8 375 18801.377 18801.377 28202.065 28202.065 -4.4312234e-09 1300 2 -5.9653707 2.825 375 16361.686 16361.686 24542.53 24542.53 -4.522249e-09 1400 2 -6.6228281 2.85 375 14162.026 14162.026 21243.039 21243.039 -4.5052971e-09 1500 2 -7.1951816 2.875 375 12180.314 12180.314 18270.47 18270.47 -4.2587071e-09 1600 2 -7.6899626 2.9 375 10396.488 10396.488 15594.731 15594.731 -4.196018e-09 1700 2 -8.1140925 2.925 375 8792.3202 8792.3202 13188.48 13188.48 -4.1128183e-09 1800 2 -8.4739315 2.95 375 7351.2454 7351.2454 11026.868 11026.868 -3.8657931e-09 1900 2 -8.7753234 2.975 375 6058.2051 6058.2051 9087.3077 9087.3077 -3.719283e-09 2000 2 -9.0236372 3 375 4899.5092 4899.5092 7349.2638 7349.2638 -3.4679203e-09 2100 2 -9.2238045 3.025 375 3862.709 3862.709 5794.0635 5794.0635 -3.1698558e-09 2200 2 -9.3803545 3.05 375 2936.4836 2936.4836 4404.7254 4404.7254 -2.8492044e-09 2300 2 -9.4974462 3.075 375 2110.5364 2110.5364 3165.8046 3165.8046 -2.5502781e-09 2400 2 -9.5788975 3.1 375 1375.5009 1375.5009 2063.2514 2063.2514 -2.0804245e-09 2500 2 -9.6282123 3.125 375 722.85628 722.85628 1084.2844 1084.2844 -1.8223078e-09 2600 2 -9.6486056 3.15 375 144.85054 144.85054 217.2758 217.2758 -1.6084086e-09 2629 2 -9.6495417 3.1567812 375 -1.2689255e-09 -1.2689255e-09 -5.0819873e-09 1.2752108e-09 -1.5674522e-09 Loop time of 0.0747938 on 1 procs for 2629 steps with 2 atoms 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 15.2617722609 -9.64954173872 -9.64954173872 Force two-norm initial, final = 211.58 4.30604e-12 Force max component initial, final = 149.609 3.04483e-12 Final line search alpha, max atom move = 1 3.04483e-12 Iterations, force evaluations = 2629 2631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060164 | 0.060164 | 0.060164 | 0.0 | 80.44 Neigh | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.01 Comm | 0.0041513 | 0.0041513 | 0.0041513 | 0.0 | 5.55 Output | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 1.31 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 1.23 Other | | 0.00857 | | | 11.46 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 24 Neighbor list builds = 1 Dangerous builds = 0 Final surface tension = -1.90574524890171e-06 bar*angstrom Cohesive energy = 4.8247708693599 eV/atom Equilibrium lattice constant = 3.15678119980352 angstrom Total wall time: 0:00:00