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 = 0.000143051 secs Reading potential file ./SM_196548226654_000-files/b'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 81 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) = 6.305 | 6.305 | 6.305 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 2 183.96702 2.5 375 256687.37 256687.37 385031.06 385031.06 6.658962e-10 100 2 174.55009 2.525 375 236742.01 236742.01 355113.01 355113.01 7.478546e-10 200 2 165.77382 2.55 375 218584.25 218584.25 327876.38 327876.38 -7.8167515e-11 300 2 157.58596 2.575 375 202058.03 202058.03 303087.05 303087.05 -2.3046683e-09 400 2 149.93938 2.6 375 186974.35 186974.35 280461.53 280461.53 -1.8318139e-09 500 2 142.79167 2.625 375 173191.44 173191.44 259787.16 259787.16 -1.3268489e-09 600 2 136.10423 2.65 375 160582.81 160582.81 240874.21 240874.21 -1.2883219e-09 700 2 129.84187 2.675 375 149035.46 149035.46 223553.18 223553.18 -6.8080141e-10 800 2 123.97252 2.7 375 138448.32 138448.32 207672.49 207672.49 -2.215665e-09 900 2 118.4669 2.725 375 128730.93 128730.93 193096.39 193096.39 -3.121622e-09 1000 2 113.29823 2.75 375 119802.17 119802.17 179703.25 179703.25 -3.0196941e-09 1100 2 108.44204 2.775 375 111589.25 111589.25 167383.88 167383.88 -3.0699843e-09 1200 2 103.87419 2.8 375 104118.54 104118.54 156177.8 156177.8 -2.5081643e-09 1300 2 99.571515 2.825 375 97247.482 97247.482 145871.22 145871.22 -2.7786383e-09 1400 2 95.515275 2.85 375 90910.408 90910.408 136365.61 136365.61 -2.9363336e-09 1500 2 91.6883 2.875 375 85059.858 85059.858 127589.79 127589.79 -2.8452817e-09 1600 2 88.074821 2.9 375 79653.033 79653.033 119479.55 119479.55 -2.9917512e-09 1700 2 84.660305 2.925 375 74659.357 74659.357 111989.04 111989.04 -3.0843496e-09 1800 2 81.43011 2.95 375 70072.282 70072.282 105108.42 105108.42 -3.0429778e-09 1900 2 78.37131 2.975 375 65821.775 65821.775 98732.663 98732.663 -3.1715396e-09 2000 2 75.472634 3 375 61879.342 61879.342 92819.013 92819.013 -3.1491852e-09 2100 2 72.723688 3.025 375 58219.164 58219.164 87328.746 87328.746 -3.0433613e-09 2200 2 70.114874 3.05 375 54817.826 54817.826 82226.74 82226.74 -2.879538e-09 2300 2 67.637329 3.075 375 51654.073 51654.073 77481.11 77481.11 -2.7473998e-09 2400 2 65.282855 3.1 375 48708.593 48708.593 73062.889 73062.889 -2.1841355e-09 2500 2 63.043868 3.125 375 45963.822 45963.822 68945.732 68945.732 -2.084727e-09 2600 2 60.913343 3.15 375 43403.774 43403.774 65105.661 65105.661 -2.0544731e-09 2700 2 58.884771 3.175 375 41013.888 41013.888 61520.832 61520.832 -2.0164333e-09 2800 2 56.951908 3.2 375 38793.018 38793.018 58189.527 58189.527 -1.7685904e-09 2900 2 55.108553 3.225 375 36721.633 36721.633 55082.449 55082.449 -1.885637e-09 3000 2 53.34948 3.25 375 34783.238 34783.238 52174.858 52174.858 -1.8675765e-09 3100 2 51.669873 3.275 375 32967.749 32967.749 49451.624 49451.624 -1.9202152e-09 3200 2 50.065247 3.3 375 31265.94 31265.94 46898.91 46898.91 -1.6058095e-09 3300 2 48.531432 3.325 375 29669.363 29669.363 44504.045 44504.045 -1.5036804e-09 3400 2 47.06454 3.35 375 28170.281 28170.281 42255.421 42255.421 -1.4202838e-09 3500 2 45.660947 3.375 375 26761.597 26761.597 40142.395 40142.395 -1.2962379e-09 3600 2 44.317274 3.4 375 25436.799 25436.799 38155.198 38155.198 -1.3152982e-09 3700 2 43.030365 3.425 375 24189.906 24189.906 36284.859 36284.859 -1.1718887e-09 3800 2 41.79727 3.45 375 23015.422 23015.422 34523.134 34523.134 -1.365222e-09 3900 2 40.615234 3.475 375 21908.291 21908.291 32862.436 32862.436 -1.3761932e-09 4000 2 39.481678 3.5 375 20863.857 20863.857 31295.786 31295.786 -1.5343394e-09 4100 2 38.394187 3.525 375 19877.834 19877.834 29816.751 29816.751 -1.5434396e-09 4200 2 37.350092 3.55 375 18965.903 18965.903 28448.854 28448.854 -1.4265604e-09 4300 2 36.34635 3.575 375 18109.888 18109.888 27164.832 27164.832 -1.4834432e-09 4400 2 35.380965 3.6 375 17300.378 17300.378 25950.567 25950.567 -1.4480667e-09 4500 2 34.452102 3.625 375 16534.299 16534.299 24801.449 24801.449 -1.4758354e-09 4600 2 33.558038 3.65 375 15808.81 15808.81 23713.216 23713.216 -1.3439956e-09 4700 2 32.697153 3.675 375 15121.284 15121.284 22681.925 22681.925 -1.2845582e-09 4800 2 31.867288 3.7 375 14491.906 14491.906 21737.859 21737.859 -1.2661877e-09 4900 2 31.066391 3.725 375 13894.979 13894.979 20842.469 20842.469 -1.261535e-09 5000 2 30.293144 3.75 375 13328.447 13328.447 19992.671 19992.671 -1.2189085e-09 5100 2 29.546305 3.775 375 12790.404 12790.404 19185.606 19185.606 -1.2225922e-09 5200 2 28.824705 3.8 375 12279.08 12279.08 18418.62 18418.62 -1.2579308e-09 5300 2 28.127243 3.825 375 11792.835 11792.835 17689.252 17689.252 -1.2013014e-09 5400 2 27.452879 3.85 375 11330.143 11330.143 16995.214 16995.214 -1.1796445e-09 5500 2 26.800634 3.875 375 10889.587 10889.587 16334.381 16334.381 -1.1292951e-09 5600 2 26.169581 3.9 375 10469.849 10469.849 15704.774 15704.774 -1.0748062e-09 5700 2 25.558847 3.925 375 10069.703 10069.703 15104.555 15104.555 -1.010348e-09 5800 2 24.967605 3.95 375 9688.006 9688.006 14532.009 14532.009 -9.556755e-10 5900 2 24.395073 3.975 375 9323.6934 9323.6934 13985.54 13985.54 -8.5333931e-10 6000 2 23.84051 4 375 8975.7729 8975.7729 13463.659 13463.659 -8.0909386e-10 6100 2 23.303218 4.025 375 8643.3183 8643.3183 12964.977 12964.977 -8.1045081e-10 6200 2 22.78253 4.05 375 8325.465 8325.465 12488.198 12488.198 -8.5917592e-10 6300 2 22.277819 4.075 375 8021.4054 8021.4054 12032.108 12032.108 -8.2291808e-10 6400 2 21.788486 4.1 375 7730.3845 7730.3845 11595.577 11595.577 -8.0759799e-10 6500 2 21.313966 4.125 375 7451.6961 7451.6961 11177.544 11177.544 -7.8198941e-10 6600 2 20.85372 4.15 375 7184.6795 7184.6795 10777.019 10777.019 -7.4511084e-10 6700 2 20.407236 4.175 375 6928.7158 6928.7158 10393.074 10393.074 -7.190297e-10 6800 2 19.974029 4.2 375 6683.2252 6683.2252 10024.838 10024.838 -6.9638312e-10 6900 2 19.553636 4.225 375 6447.664 6447.664 9671.4961 9671.4961 -6.8134303e-10 7000 2 19.145583 4.25 375 6225.383 6225.383 9338.0744 9338.0744 -5.6824161e-10 7100 2 18.748792 4.275 375 6022.7879 6022.7879 9034.1818 9034.1818 -5.2390522e-10 7200 2 18.362614 4.3 375 5828.2212 5828.2212 8742.3318 8742.3318 -4.7433036e-10 7300 2 17.986687 4.325 375 5641.2758 5641.2758 8461.9137 8461.9137 -4.4179962e-10 7400 2 17.620668 4.35 375 5461.569 5461.569 8192.3534 8192.3534 -4.5806523e-10 7500 2 17.264227 4.375 375 5288.7412 5288.7412 7933.1117 7933.1117 -4.6551291e-10 7600 2 16.917051 4.4 375 5122.4542 5122.4542 7683.6813 7683.6813 -4.4754759e-10 7700 2 16.578841 4.425 375 4962.3899 4962.3899 7443.5849 7443.5849 -4.5663448e-10 7800 2 16.249311 4.45 375 4808.2487 4808.2487 7212.373 7212.373 -4.3005295e-10 7900 2 15.928189 4.475 375 4659.7483 4659.7483 6989.6225 6989.6225 -4.0902851e-10 8000 2 15.615213 4.5 375 4516.6229 4516.6229 6774.9343 6774.9343 -4.0275855e-10 8100 2 15.310135 4.525 375 4378.6216 4378.6216 6567.9324 6567.9324 -3.9194397e-10 8200 2 15.012716 4.55 375 4245.5078 4245.5078 6368.2617 6368.2617 -3.8382904e-10 8300 2 14.722729 4.575 375 4117.0582 4117.0582 6175.5873 6175.5873 -3.6985214e-10 8400 2 14.439953 4.6 375 3993.0618 3993.0618 5989.5928 5989.5928 -3.4660009e-10 8500 2 14.164181 4.625 375 3873.3194 3873.3194 5809.979 5809.979 -3.5494104e-10 8600 2 13.895212 4.65 375 3757.6423 3757.6423 5636.4635 5636.4635 -3.5043021e-10 8700 2 13.632854 4.675 375 3645.8525 3645.8525 5468.7788 5468.7788 -3.6173586e-10 8800 2 13.376921 4.7 375 3537.7812 3537.7812 5306.6718 5306.6718 -3.4988598e-10 8900 2 13.127237 4.725 375 3433.2687 3433.2687 5149.903 5149.903 -3.2390635e-10 9000 2 12.883632 4.75 375 3332.1636 3332.1636 4998.2454 4998.2454 -3.0381018e-10 9100 2 12.645943 4.775 375 3234.3226 3234.3226 4851.4839 4851.4839 -2.879284e-10 9200 2 12.414012 4.8 375 3139.6097 3139.6097 4709.4145 4709.4145 -2.7926618e-10 9300 2 12.187583 4.825 375 3053.3145 3053.3145 4579.9718 4579.9718 -1.7385177e-10 9400 2 11.965955 4.85 375 2974.4472 2974.4472 4461.6708 4461.6708 -1.6236592e-10 9500 2 11.748919 4.875 375 2898.0611 2898.0611 4347.0916 4347.0916 -1.4715342e-10 9600 2 11.536354 4.9 375 2824.0538 2824.0538 4236.0807 4236.0807 -1.4136699e-10 9700 2 11.328143 4.925 375 2752.3282 2752.3282 4128.4923 4128.4923 -1.3800475e-10 9800 2 11.124173 4.95 375 2682.792 2682.792 4024.188 4024.188 -1.4317508e-10 9900 2 10.924336 4.975 375 2615.3576 2615.3576 3923.0364 3923.0364 -1.5385567e-10 10000 2 10.728529 5 375 2549.9416 2549.9416 3824.9124 3824.9124 -1.4350267e-10 Loop time of 0.138381 on 1 procs for 10000 steps with 2 atoms 93.9% 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 | 0.058552 | 0.058552 | 0.058552 | 0.0 | 42.31 Neigh | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Comm | 0.021655 | 0.021655 | 0.021655 | 0.0 | 15.65 Output | 0.0044544 | 0.0044544 | 0.0044544 | 0.0 | 3.22 Modify | 0.003706 | 0.003706 | 0.003706 | 0.0 | 2.68 Other | | 0.04997 | | | 36.11 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 tension = 1434342.15115313 bar*angstrom Cohesive energy = -5.3642645322654 eV/atom Equilibrium lattice constant = 5.00000000000103 angstrom Total wall time: 0:00:00