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求助使用GULP运行meanfield输入文件putty显示terminated with an error是什么情况
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| 各位大佬好，新手刚开始使用gulp。现在使用meanfield跑MOX燃料铀、钚的模拟。输入文件应该没有错但是不知道为什么putty显示terminated with an error. 不懂为啥跑不出来，有没有人能帮忙解答一下。 需要的话可以把输入文件发出来 |
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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 输出文件是这样的... |
2楼2018-09-09 02:47:59
