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求助使用GULP運(yùn)行meanfield輸入文件putty顯示terminated with an error是什么情況
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| 各位大佬好,新手剛開始使用gulp。現(xiàn)在使用meanfield跑MOX燃料鈾、钚的模擬。輸入文件應(yīng)該沒有錯(cuò)但是不知道為什么putty顯示terminated with an error. 不懂為啥跑不出來,有沒有人能幫忙解答一下。 需要的話可以把輸入文件發(fā)出來 |
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我是用.txt格式 ******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Nanochemistry Research Institute * * Department of Chemistry * * Curtin University, Western Australia * ******************************************************************************** * Version = 4.0.6 * Last modified = 1st October 2012 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * distance - calculate distances * * compare - compare initial and final structures * ******************************************************************************** * Uranium dioxide simulations * ******************************************************************************** Job Started at 20:10.34 8th September 2018 Number of CPUs = 1 Host name = che-thor Total number of configurations input = 1 Configuration number = 1 **** Unit cell is not charge neutral **** **** Sum of charges = 16.0400000000 **** **** Check that a special position atom **** **** coordinate has not been varied **** Current coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Number (frac) (frac) (frac) (e) -------------------------------------------------------------------------------- 1 U c 0.000000 0.000000 0.000000 0.970000 1.0000 2 Pu c 0.000000 0.000000 0.000000 0.930000 1.0000 3 O c 0.250000 0.250000 0.250000 2.400000 1.0000 4 O c 0.750000 0.750000 0.750000 2.400000 1.0000 5 U s 0.000000 0.000000 0.000000 6.540000 0.9000 6 Pu s 0.000000 0.000000 0.000000 6.540000 0.1000 7 O s 0.250000 0.250000 0.250000 1.400000 1.0000 8 O s 0.750000 0.750000 0.750000 1.400000 1.0000 -------------------------------------------------------------------------------- Program terminated by processor 0 in setup 輸出文件是這樣的... |
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