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【求助】lammps中CdTe合金SW势能输入文件写法？
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请教各位：我想用lammps模拟合金CdTe的熔化，输入文件： units metal atom_style atomic lattice diamond 6.3575 region box block 0 5 0 5 0 5 create_box 2 box create_atoms 1 box set group all type/fraction 2 0.5 95392 mass 1 112.411 mass 2 127.60 velocity all create 1500.0 887284 rot yes dist gaussian pair_style sw pair_coeff * * CdTe.sw Cd Te 运行后发现了两个问题，第一个是如何分别输出两种不同原子的坐标，第二个是利用NPT系宗的计算发现，模拟体系的能量一直在减小，如下： Step Temp Press Volume TotEng 0 1500 43974.956 32119.525 -1644.4166 100 2004.5744 11811.677 33880.248 -1470.6486 200 2003.4182 11939.2 31364.884 -1619.8901 300 2001.563 11963.227 30278.116 -1733.4606 400 2001.476 11960.611 29503.37 -1815.3575 500 2000.8065 11968.906 28895.306 -1853.7512 600 2000.76 11979.323 28385.725 -1908.7443 700 2000.4159 11991.109 28136.75 -1928.1779 800 1999.9463 11987.353 27949.223 -1944.7701 900 2000.3626 11999.708 27725.415 -1962.2043 1000 1999.8888 11993.986 27647.623 -1983.1386 1100 1999.8494 12005.732 27654.898 -1978.225 1200 2000.0982 11991.524 27560.727 -1994.857 1300 2000.0813 12003.836 27482.164 -1997.3593 1400 2000.0379 11999.005 27518.673 -1993.8796 1500 1999.9546 11989.665 27356.106 -2022.079 1600 2000.0817 11998.222 27261.929 -2029.5519 1700 1999.9749 11993.527 27268.879 -2023.3706 1800 2000.5489 11993.638 27177.579 -2027.4423 1900 1999.9086 11995.703 27145.081 -2034.8876 2000 2000.4475 11997.046 27109.765 -2037.4422 2100 1999.979 12006.062 27056.87 -2026.0486 2200 2000.4794 12001.966 27173.95 -2043.809 2300 2000.4436 11991.594 27131.671 -2036.5556 2400 2000.1034 12007.859 27060.075 -2043.0912 2500 2000.1121 11997.554 27047.228 -2058.9985 2600 1999.7143 12011.498 27040.808 -2056.0759 2700 2000.4087 11989.418 26973.351 -2066.6655 2800 2000.2902 12002.916 26981.135 -2071.9919 2900 1999.8523 11990.695 26949.666 -2068.9212 3000 1999.6457 12016.19 27007.672 -2064.6251 3100 1999.3581 12006.78 27002.07 -2074.3937 3200 1999.5796 12003.037 27086.956 -2063.6776 3300 1999.8211 11990.729 26991.616 -2062.3451 3400 2000.0805 11995.978 26875.042 -2077.0369 3500 1999.9932 11996.107 26845.457 -2070.6107 3600 2000.1952 11997.104 26832.072 -2077.154 3700 2000.186 11998.633 26821.668 -2078.0692 3800 1999.5423 12002.95 26723.128 -2075.6102 3900 2000.4733 12004.108 26826.451 -2077.0396 4000 1999.3928 12010.66 26734.004 -2091.3094 4100 2000.9431 11994.993 26921.325 -2054.576 4200 1999.5378 12003.82 26875.656 -2076.1582 4300 2000.332 11996.275 26926.509 -2071.6837 4400 2000.632 11996.838 26876.928 -2067.0231 4500 1999.4307 11993.302 26879.695 -2073.6844 4600 1999.74 11999.656 26827.988 -2067.6 4700 2000.1714 12000.824 26792.85 -2078.8286 4800 2000.5609 11999.253 26676.318 -2087.2719 4900 1999.8223 11991.226 26701.447 -2090.9393 5000 2000.7933 11998.789 26697.079 -2090.1391 5100 2000.6881 11997.383 26731.261 -2095.1096 5200 2000.47 11973.267 26665.054 -2097.208 5300 1999.8625 12009.216 26602.932 -2106.0263 5400 2000.4515 12001.199 26648.545 -2100.8734 5500 2000.2539 12007.185 26722.588 -2077.8623 5600 2000.0723 12004.165 26833.204 -2078.0724 5700 2000.166 11994.763 26902.782 -2075.505 5800 2000.7917 11985.189 26782.714 -2077.5659 5900 1999.946 11998.573 26730.178 -2097.3991 6000 1999.731 12000.419 26677.179 -2116.4063 6100 2000.2392 12003.716 26794.422 -2097.0861 6200 2000.2159 11998.82 26765.781 -2091.0996 6300 2000.1361 12000.638 26845.874 -2093.8929 6400 1999.3593 11995.631 26878.427 -2098.1886 6500 2000.7828 11997.274 26867.12 -2093.3251 6600 2000.6045 11988.311 26812.005 -2102.3336 6700 1999.8916 12000.496 26736.855 -2112.2624 6800 2000.3023 11989.807 26659.388 -2112.5112 6900 2000.097 12001.181 26710.501 -2102.2962 7000 1999.5088 12007.509 26760.39 -2098 7100 2000.2715 11993.216 26732.35 -2108.8081 7200 1999.6808 12003.314 26713.773 -2105.0514 7300 1999.8859 12000.916 26656.395 -2100.6179 7400 2000.1936 12003.176 26694.51 -2109.1864 7500 1999.2777 12016.647 26761.039 -2098.8304 7600 2000.1622 11995.511 26760.761 -2111.2234 7700 2000.3087 11998.444 26694.24 -2121.2157 7800 1999.5455 11999.829 26608.156 -2117.3664 7900 2000.3407 11994.74 26664.292 -2117.059 8000 2001.0032 11989.753 26650.704 -2131.7562 8100 1999.6494 11998.312 26656.674 -2118.2321 8200 2000.2782 11998.295 26631.634 -2122.4288 8300 2000.2881 11992.734 26549.595 -2115.0253 8400 2000.6664 11993.216 26529.939 -2126.9323 8500 1999.4736 12013.432 26480.176 -2136.5141 8600 1999.4711 12005.035 26605.713 -2134.3892 8700 1999.9682 12003.781 26666.429 -2123.105 8800 1999.8073 11999.821 26695.706 -2117.0518 8900 1999.7741 11995.788 26651.258 -2115.8146 9000 2000.3412 12001.63 26592.681 -2139.7451 9100 2000.0817 11986.395 26497.547 -2138.6576 9200 2000.0257 12009.56 26560.776 -2122.2961 9300 2000.1581 12000.535 26564.891 -2133.2819 9400 1999.6434 12009.979 26679.622 -2122.3343 9500 2000.0863 11986.5 26509.074 -2137.3583 9600 1999.5999 12013.03 26567.47 -2130.0294 9700 1999.2241 12000.27 26530.048 -2133.8719 9800 2000.3687 12001.881 26578.321 -2130.4828 9900 2000.0312 11995.608 26612.191 -2132.4058 10000 2000.0338 11998.856 26619.356 -2123.2511 不知道问题出现在哪里，我感觉可能是pair_coeff写法不正确，希望知道的朋友帮忙修改一下，或者从其他方面改正，先谢谢您的建议！  |
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2楼2008-03-16 21:21:58
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