[Wien] WIen2k install using Oneapi

[Michael Fechtelkord]

Just a short note concerning the recent openmp problem ...


There is a new one-api version published now which does not contain that 
bug anymore (online repositories). Compilation runs fine without setting 
that extra flag now.

Version 	2024.2.0
Date 	June 18, 2024


Best regards,

Michael


Am 28.05.2024 um 07:13 schrieb 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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-- 
Dr. Michael Fechtelkord

Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum

Phone: +49 (234) 32-24380
Fax:  +49 (234) 32-04380
Email:Michael.Fechtelkord at ruhr-uni-bochum.de
Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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