LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. 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 using lattice units in triclinic box = (0.0000000 0.0000000 0.0000000) to (2.5000000 2.1650635 375.00000) with tilt (-1.2500000 0.0000000 0.0000000) create_atoms CPU = 0.001 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/MO_430846853065_001#item-citation 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:189) 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 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 6.381 | 6.381 | 6.381 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 6.3938655e-10 100 2 12.413055 2.525 375 70581.377 70581.377 105872.07 105872.07 1.2645725e-10 200 2 9.835225 2.55 375 63201.476 63201.476 94802.214 94802.214 -1.3099797e-09 300 2 7.5056795 2.575 375 56518.04 56518.04 84777.06 84777.06 -3.4601414e-09 400 2 5.4036589 2.6 375 50466.364 50466.364 75699.546 75699.546 -3.4250332e-09 500 2 3.5100927 2.625 375 44987.865 44987.865 67481.797 67481.797 -3.1286369e-09 600 2 1.80746 2.65 375 40029.482 40029.482 60044.223 60044.223 -3.3718812e-09 700 2 0.27966238 2.675 375 35543.141 35543.141 53314.711 53314.711 -2.8854024e-09 800 2 -1.0880934 2.7 375 31485.267 31485.267 47227.9 47227.9 -4.2290905e-09 900 2 -2.3094021 2.725 375 27816.354 27816.354 41724.531 41724.531 -5.0983472e-09 1000 2 -3.396758 2.75 375 24500.571 24500.571 36750.857 36750.857 -4.9365425e-09 1100 2 -4.3616441 2.775 375 21505.412 21505.412 32258.118 32258.118 -4.8787232e-09 1200 2 -5.2146147 2.8 375 18801.377 18801.377 28202.065 28202.065 -4.4734202e-09 1300 2 -5.9653707 2.825 375 16361.686 16361.686 24542.53 24542.53 -4.5263669e-09 1400 2 -6.6228281 2.85 375 14162.026 14162.026 21243.039 21243.039 -4.5163561e-09 1500 2 -7.1951816 2.875 375 12180.314 12180.314 18270.47 18270.47 -4.2907793e-09 1600 2 -7.6899626 2.9 375 10396.488 10396.488 15594.731 15594.731 -4.2087829e-09 1700 2 -8.1140925 2.925 375 8792.3202 8792.3202 13188.48 13188.48 -4.1018071e-09 1800 2 -8.4739315 2.95 375 7351.2454 7351.2454 11026.868 11026.868 -3.8744786e-09 1900 2 -8.7753234 2.975 375 6058.2051 6058.2051 9087.3077 9087.3077 -3.722996e-09 2000 2 -9.0236372 3 375 4899.5092 4899.5092 7349.2638 7349.2638 -3.5324296e-09 2100 2 -9.2238045 3.025 375 3862.709 3862.709 5794.0635 5794.0635 -3.1879323e-09 2200 2 -9.3803545 3.05 375 2936.4836 2936.4836 4404.7254 4404.7254 -2.7008887e-09 2300 2 -9.4974462 3.075 375 2110.5364 2110.5364 3165.8046 3165.8046 -2.3917365e-09 2400 2 -9.5788975 3.1 375 1375.5009 1375.5009 2063.2514 2063.2514 -1.9963572e-09 2500 2 -9.6282123 3.125 375 722.85628 722.85628 1084.2844 1084.2844 -1.6280801e-09 2600 2 -9.6486056 3.15 375 144.85054 144.85054 217.2758 217.2758 -1.4444272e-09 2629 2 -9.6495417 3.1567812 375 -1.2718928e-09 -1.2718928e-09 -5.1002054e-09 1.284527e-09 -1.4187576e-09 Loop time of 0.207583 on 1 procs for 2629 steps with 2 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 15.2617722608914 -9.64954173871979 -9.64954173871979 Force two-norm initial, final = 211.57964 4.3161130e-12 Force max component initial, final = 149.60940 3.0519528e-12 Final line search alpha, max atom move = 1.0000000 3.0519528e-12 Iterations, force evaluations = 2629 2631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17657 | 0.17657 | 0.17657 | 0.0 | 85.06 Neigh | 2.1726e-05 | 2.1726e-05 | 2.1726e-05 | 0.0 | 0.01 Comm | 0.0064096 | 0.0064096 | 0.0064096 | 0.0 | 3.09 Output | 0.0022245 | 0.0022245 | 0.0022245 | 0.0 | 1.07 Modify | 0.00052564 | 0.00052564 | 0.00052564 | 0.0 | 0.25 Other | | 0.02183 | | | 10.52 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 98.0000 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48.0000 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 24.000000 Neighbor list builds = 1 Dangerous builds = 0 Final surface tension = -1.91257704306815e-06 bar*angstrom Cohesive energy = 4.8247708693599 eV/atom Equilibrium lattice constant = 3.15678119980352 angstrom Total wall time: 0:00:00