LAMMPS (12 Dec 2018) 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 = 0.000108004 secs Reading potential file ./SM_196548226654_000-files/SiC.vashishta with DATE: 2015-10-14 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 = 9.35 ghost atom cutoff = 9.35 binsize = 4.675, bins = 1 1 214 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair vashishta, 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) = 5.641 | 5.641 | 5.641 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 183.96702 96257.764 144386.65 144386.65 2.4971108e-10 100 2 2.525 174.55009 88778.252 133167.38 133167.38 2.8044548e-10 200 2 2.55 165.77382 81969.095 122953.64 122953.64 -2.9312818e-11 300 2 2.575 157.58596 75771.763 113657.64 113657.64 -8.642506e-10 400 2 2.6 149.93938 70115.382 105173.07 105173.07 -6.869302e-10 500 2 2.625 142.79167 64946.79 97420.185 97420.185 -4.9756832e-10 600 2 2.65 136.10423 60218.553 90327.829 90327.829 -4.8312073e-10 700 2 2.675 129.84187 55888.296 83832.444 83832.444 -2.5530053e-10 800 2 2.7 123.97252 51918.122 77877.182 77877.182 -8.3087436e-10 900 2 2.725 118.4669 48274.099 72411.148 72411.148 -1.1706083e-09 1000 2 2.75 113.29823 44925.812 67388.718 67388.718 -1.1323853e-09 1100 2 2.775 108.44204 41845.969 62768.954 62768.954 -1.1512441e-09 1200 2 2.8 103.87419 39044.451 58566.676 58566.676 -9.405616e-10 1300 2 2.825 99.571515 36467.806 54701.708 54701.708 -1.0419894e-09 1400 2 2.85 95.515275 34091.403 51137.104 51137.104 -1.1011251e-09 1500 2 2.875 91.6883 31897.447 47846.17 47846.17 -1.0669806e-09 1600 2 2.9 88.074821 29869.888 44804.831 44804.831 -1.1219067e-09 1700 2 2.925 84.660305 27997.259 41995.888 41995.888 -1.1566311e-09 1800 2 2.95 81.43011 26277.106 39415.659 39415.659 -1.1411167e-09 1900 2 2.975 78.37131 24683.166 37024.749 37024.749 -1.1893274e-09 2000 2 3 75.472634 23204.753 34807.13 34807.13 -1.1809445e-09 2100 2 3.025 72.723688 21832.187 32748.28 32748.28 -1.1412605e-09 2200 2 3.05 70.114874 20556.685 30835.027 30835.027 -1.0798268e-09 2300 2 3.075 67.637329 19370.278 29055.416 29055.416 -1.0302749e-09 2400 2 3.1 65.282855 18265.722 27398.583 27398.583 -8.190508e-10 2500 2 3.125 63.043868 17236.433 25854.65 25854.65 -7.8177264e-10 2600 2 3.15 60.913343 16276.415 24414.623 24414.623 -7.7042741e-10 2700 2 3.175 58.884771 15380.208 23070.312 23070.312 -7.5616247e-10 2800 2 3.2 56.951908 14547.382 21821.072 21821.072 -6.6322139e-10 2900 2 3.225 55.108553 13770.612 20655.918 20655.918 -7.0711387e-10 3000 2 3.25 53.34948 13043.714 19565.572 19565.572 -7.0034119e-10 3100 2 3.275 51.669873 12362.906 18544.359 18544.359 -7.2008071e-10 3200 2 3.3 50.065247 11724.727 17587.091 17587.091 -6.0217856e-10 3300 2 3.325 48.531432 11126.011 16689.017 16689.017 -5.6388016e-10 3400 2 3.35 47.06454 10563.855 15845.783 15845.783 -5.3260641e-10 3500 2 3.375 45.660947 10035.599 15053.398 15053.398 -4.7542782e-10 3600 2 3.4 44.317274 9538.7995 14308.199 14308.199 -5.4409919e-10 3700 2 3.425 43.030365 9071.2148 13606.822 13606.822 -5.3001091e-10 3800 2 3.45 41.79727 8630.7834 12946.175 12946.175 -5.9151593e-10 3900 2 3.475 40.615234 8215.609 12323.414 12323.414 -6.1326382e-10 4000 2 3.5 39.481678 7823.9465 11735.92 11735.92 -7.3377693e-10 4100 2 3.525 38.394187 7454.1878 11181.282 11181.282 -7.4907539e-10 4200 2 3.55 37.350092 7112.2135 10668.32 10668.32 -6.5814015e-10 4300 2 3.575 36.34635 6791.2079 10186.812 10186.812 -6.8292521e-10 4400 2 3.6 35.380965 6487.6417 9731.4626 9731.4626 -6.5084158e-10 4500 2 3.625 34.452102 6200.3623 9300.5434 9300.5434 -6.6919414e-10 4600 2 3.65 33.558038 5928.3039 8892.4559 8892.4559 -6.4639119e-10 4700 2 3.675 32.697153 5670.4813 8505.722 8505.722 -5.9637086e-10 4800 2 3.7 31.867288 5434.4646 8151.697 8151.697 -5.7785172e-10 4900 2 3.725 31.066391 5210.6172 7815.9258 7815.9258 -5.9125943e-10 5000 2 3.75 30.293144 4998.1678 7497.2517 7497.2517 -5.7218859e-10 5100 2 3.775 29.546305 4796.4015 7194.6023 7194.6023 -5.4710155e-10 5200 2 3.8 28.824705 4604.6551 6906.9827 6906.9827 -5.4690697e-10 5300 2 3.825 28.127243 4422.3131 6633.4696 6633.4696 -5.1265493e-10 5400 2 3.85 27.452879 4248.8036 6373.2053 6373.2053 -5.0251981e-10 5500 2 3.875 26.800634 4083.5951 6125.3927 6125.3927 -4.9752877e-10 5600 2 3.9 26.169581 3926.1935 5889.2903 5889.2903 -4.7465363e-10 5700 2 3.925 25.558847 3776.1387 5664.208 5664.208 -4.646566e-10 5800 2 3.95 24.967605 3633.0022 5449.5034 5449.5034 -4.5837223e-10 5900 2 3.975 24.395073 3496.385 5244.5776 5244.5776 -4.5191784e-10 6000 2 4 23.84051 3365.9148 5048.8723 5048.8723 -4.320934e-10 6100 2 4.025 23.303218 3241.2444 4861.8665 4861.8665 -4.1263476e-10 6200 2 4.05 22.78253 3122.0494 4683.0741 4683.0741 -3.8140366e-10 6300 2 4.075 22.277819 3008.027 4512.0405 4512.0405 -3.705599e-10 6400 2 4.1 21.788486 2898.8942 4348.3413 4348.3413 -3.6594468e-10 6500 2 4.125 21.313966 2794.386 4191.5791 4191.5791 -3.5349675e-10 6600 2 4.15 20.85372 2694.2548 4041.3822 4041.3822 -3.4203686e-10 6700 2 4.175 20.407236 2598.2684 3897.4027 3897.4027 -3.3149106e-10 6800 2 4.2 19.974029 2506.2095 3759.3142 3759.3142 -3.1566388e-10 6900 2 4.225 19.553636 2417.874 3626.811 3626.811 -3.1030537e-10 7000 2 4.25 19.145583 2334.5186 3501.7779 3501.7779 -2.5531243e-10 7100 2 4.275 18.748792 2258.5454 3387.8182 3387.8182 -2.4534737e-10 7200 2 4.3 18.362614 2185.583 3278.3744 3278.3744 -2.3504208e-10 7300 2 4.325 17.986687 2115.4784 3173.2176 3173.2176 -2.1729504e-10 7400 2 4.35 17.620668 2048.0884 3072.1325 3072.1325 -2.1594701e-10 7500 2 4.375 17.264227 1983.2779 2974.9169 2974.9169 -2.0632125e-10 7600 2 4.4 16.917051 1920.9203 2881.3805 2881.3805 -1.9544556e-10 7700 2 4.425 16.578841 1860.8962 2791.3443 2791.3443 -2.0766475e-10 7800 2 4.45 16.249311 1803.0933 2704.6399 2704.6399 -1.9804052e-10 7900 2 4.475 15.928189 1747.4056 2621.1084 2621.1084 -1.9709552e-10 8000 2 4.5 15.615213 1693.7336 2540.6004 2540.6004 -2.0234011e-10 8100 2 4.525 15.310135 1641.9831 2462.9747 2462.9747 -2.0752793e-10 8200 2 4.55 15.012716 1592.0654 2388.0982 2388.0982 -1.9974426e-10 8300 2 4.575 14.722729 1543.8968 2315.8452 2315.8452 -2.021518e-10 8400 2 4.6 14.439953 1497.3982 2246.0973 2246.0973 -1.9624066e-10 8500 2 4.625 14.164181 1452.4948 2178.7421 2178.7421 -1.9035424e-10 8600 2 4.65 13.895212 1409.1159 2113.6738 2113.6738 -1.8500456e-10 8700 2 4.675 13.632854 1367.1947 2050.792 2050.792 -1.8231284e-10 8800 2 4.7 13.376921 1326.6679 1990.0019 1990.0019 -1.7719855e-10 8900 2 4.725 13.127237 1287.4757 1931.2136 1931.2136 -1.7054441e-10 9000 2 4.75 12.883632 1249.5613 1874.342 1874.342 -1.6042676e-10 9100 2 4.775 12.645943 1212.871 1819.3065 1819.3065 -1.5464273e-10 9200 2 4.8 12.414012 1177.3536 1766.0304 1766.0304 -1.4631966e-10 9300 2 4.825 12.187583 1144.993 1717.4894 1717.4894 -9.8486396e-11 9400 2 4.85 11.965955 1115.4177 1673.1265 1673.1265 -1.0005395e-10 9500 2 4.875 11.748919 1086.7729 1630.1593 1630.1593 -9.499865e-11 9600 2 4.9 11.536354 1059.0202 1588.5303 1588.5303 -9.3595467e-11 9700 2 4.925 11.328143 1032.1231 1548.1846 1548.1846 -9.3062599e-11 9800 2 4.95 11.124173 1006.047 1509.0705 1509.0705 -9.2984165e-11 9900 2 4.975 10.924336 980.7591 1471.1386 1471.1386 -9.23383e-11 10000 2 5 10.728529 956.2281 1434.3422 1434.3422 -8.6068738e-11 Loop time of 0.0949671 on 1 procs for 10000 steps with 2 atoms 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 183.967017175 10.7304675255 10.7285290645 Force two-norm initial, final = 689.83 13.7056 Force max component initial, final = 487.784 9.69132 Final line search alpha, max atom move = 1.03164e-05 9.99797e-05 Iterations, force evaluations = 10000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038152 | 0.038152 | 0.038152 | 0.0 | 40.17 Neigh | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.05 Comm | 0.016536 | 0.016536 | 0.016536 | 0.0 | 17.41 Output | 0.001657 | 0.001657 | 0.001657 | 0.0 | 1.74 Modify | 0.0050118 | 0.0050118 | 0.0050118 | 0.0 | 5.28 Other | | 0.03357 | | | 35.34 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: 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 = 4 Dangerous builds = 0 Final surface pressure = 1434342.15115313 bar*angstrom Cohesive energy = -5.36426453226542 eV/atom Equilibrium lattice constant = 5.00000000000103 angstrom Total wall time: 0:00:00