[Wien] WIen2k install using Oneapi

[夏宇阳]

Thank you, all problems have been solved.

The key is to find the location of the omp_lib.mod. In the most recent ONEAPI, you should add the flag -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 to the compiler options.

Best wishes!

Xiayuyang




----- 原始邮件 -----
发件人: "Peter Blaha" <peter.blaha at tuwien.ac.at>
收件人: "wien" <wien at zeus.theochem.tuwien.ac.at>
发送时间: 星期二, 2024年 5 月 28日 上午 4:53:15
主题: Re: [Wien] WIen2k install using Oneapi

Seems to be a problem with the most recent ONEAPI. The include path for 
the compiler should be automatically set properly when you source the 
compilervars.sh files.

Try to define an additional include path:

   O   Compiler options:        -O -FR -mpl -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -I$(IFORTROOT)/linux/compiler/include/intel64


Please check, if in your oneapi the IFORTROOT variable is set and the 
filestructure is still identical to mine.

I do have a   omp_lib.mod   in the include path.



Am 27.05.2024 um 20:19 schrieb 夏宇阳:
> mstar.f90(57): error #7002: Error in opening the compiled module file.  Check INCLUDE paths.   [OMP_LIB]
> USE OMP_LIB
> ----^
>
> sumpara.F(4): error #7002: Error in opening the compiled module file.  Check INCLUDE paths.   [OMP_LIB]
>        use omp_lib
> ----------^
> sumpara.F(407): error #6363: The intrinsic data types of the arguments must be the same.   [MAX]
>        BUFSIZE=MAX(NKKVL/OMP_GET_NUM_THREADS()+1, 1000)
> -------------------------------------------------^
> Three errors still exists in compile.msg.
>
> It seems that we need omp_lib.module. What is that? And how can we get it?
>
> Best wishes!
> -- 

-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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