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yangjun102银虫 (小有名气)
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[求助]
Quantum ESPRESSO编译和运行
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最近在学习Quantum ESPRESSO 6.1版本，用Intel的ifort icc mkl和openmpi编译，编译成功，但在并行运行例子的时候出差，如下，由于是刚学很多还不清楚，请各位虫友帮忙查看，附上输入文件。谢谢！ Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine iosys (1): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine iosys (1): calculation cp not implemented %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... |
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2017-08-29 10:28:42, 455.47 K
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