[CP2K-user] [CP2K:21059] Re: Compilation error during the SIRIUS build for GPU

[Dobromir A Kalchevski]

Hello,

I figured the errors out: I had not included the CUDA directories before 
the rest in PATH and LD_LIBRARY_PATH, but after them.

Best Regards,
Dobromir

  

On Friday, January 17, 2025 at 2:25:24 AM UTC+2 Dobromir A Kalchevski wrote:

> Hello,
>
> I noticed that the package SpFFT gives the same kind of errors during 
> compilation.
>
> It is just SpFFT and SIRIUS.
>
> Best Regards,
> Dobromir
>
>   
>
> On Friday, January 17, 2025 at 12:27:50 AM UTC+2 Dobromir A Kalchevski 
> wrote:
>
>> Hello,
>>
>> I am trying to compile cp2k 2025.1 for GPU and during the sirius build I 
>> get the errors, attached in the log file. The sirius version is the one 
>> that cp2k downloads - 7.6.1.
>>
>> I use the command
>> ./install_cp2k_toolchain.sh --mpi-mode=mpich --with-mpich --with-gcc 
>> --enable-cuda --gpu-ver=H100 --with-cusolvermp
>>
>> My uname -a is: Linux samara 6.12.8-1530.native #1 SMP PREEMPT Fri Jan  3 
>> 14:35:55 PST 2025 x86_64 GNU/Linux
>>
>> My GCC version is 14.1.0
>> My nvidia driver version is 560
>> My CUDA version is 12.6.3
>> My video card is RTX 4080 Super
>>
>> cp2k compiles fine for CPU only.
>>
>> All previous dependencies compile fine.
>>
>> For the purpose of searching the errors are of type:
>>
>> Installing from scratch into 
>> /home/lsd/Downloads/cp2k-2025.1_mpich_gcc14_cuda/tools/toolchain/install/sirius-7.6.1
>> patching file src/potential/xc_functional_base.hpp
>> | ^~~~~~~~~
>> | float3
>>
>> /usr/include/bits/mathcalls-narrow.h:39:8: error: ‘_Float32x’ does not
>> name a type; did you mean ‘float3’?
>> ...
>> /usr/include/bits/iscanonical.h:51:24: error: ‘int iscanonical’
>> redeclared as different kind of entity
>>
>>  51 | inline int iscanonical (_Float128 __val) { return __iscanonicalf128 
>> (__val); }
>>     |                        ^~~~~~~~~
>> ...
>> /usr/include/bits/iscanonical.h:49:12: note: previous declaration ‘int
>> iscanonical(long double)’
>>
>>  49 | inline int iscanonical (long double __val) { return __iscanonicall 
>> (__val); }
>>     |            ^~~~~~~~~~~
>> ...
>>
>> --error 0x1 --
>>
>> Best Regards,
>> Dobromir
>>
>>   
>>
>

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