[CP2K-user] [CP2K:16884] Re: CP2K-9.1 compiling and testing questions

[abin]

Swtich from openMPI to MPICH, then you can perform the test with root user. 

Anyway, if can use the official docker image. 


On Monday, March 7, 2022 at 12:27:15 PM UTC+8 hanks.... at gmail.com wrote:

> Dear CP2K developers and users,
>
> I am new to the CP2K program. 
> Recently, I tried to compile CP2K-9.1 on Ubuntu 20.04 LTS with gcc-11.2.0 
> by using the toolchain. 
>
> At first, I did everything as root. I decompressed the CP2K-9.1 in 
> /opt/cp2k-9.1 directory. The compiling process was fine, however, I could 
> not be able to run test with "make -j 16 ARCH=local VERSION=psmp test". I 
> tried to add 
>
> export  OMPI_ALLOW_RUN_AS_ROOT=1
> export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
>
> However, I was still unable to run the test as root. In addition, I was 
> not allowed to run the test as a normal user due to "Permission denied" at 
> /opt directory.
>
> Then, I repeated the whole compiling process at ~/Public directory as a 
> normal user. The compiling process was fine as well. But the when I 
> preformed the test with "make -j 16 ARCH=local VERSION=psmp test", there 
> were 51 "Time out" errors appearing at the end. I also checked the CPU 
> consumption during the test. It is strange that I requested 16 cores, 
> however, there were only 2 cores working.
>
> Please see the attached Markdown file of the full records of the compiling 
> and test with the file name of "cp2k-9.1_GNU_installation_info_and_test.md", 
> and the screenshot of "htop".
>
> My questions are:
> 1) How can I run the test as root or by using sudo?
>
> 2) Is there any "lock" when running "make -j 16 ARCH=local VERSION=psmp 
> test"? 
> Since I tried to copy H2O-32.inp from benchmarks/QS/ directory to ~/test/ 
> directory, it run well with 16 cores and even full cores on my workstation.
>
> 3) As far as I know, CP2K is extremely fastidious about the Intel 
> compilers, as shown in the https://www.cp2k.org/dev:compiler_support link.
> I am not sure if the "Intel classic 19.1.1" is the same as the 
> "Intel parallel studio xe 2019 update1 cluster edition"?
> Whether all versions of Intel oneAPI fail to compile CP2K?  
>
> It would be greatly appreciated if any of you could provide suggestions.  
>
> Best regards,
>
> Huan
>

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