[CP2K-user] [CP2K:21458] Re: Compilation error during the SIRIUS build for GPU

[Victor Nazarychev]

Dear Dobromir and Cp2k users,

I am writing to ask you about the following question: I have two RTX 4080 
GPUs in my computer, and one processor with 96 CPU cores. Can I run two 
separate calculations using 48 cores on each GPU? Will the calculations be 
as fast as if I were to run a single task on the processor using 48 CPU 
cores?

Thank you for your attention.

Best regards, 
Victor

пятница, 17 января 2025 г. в 14:39:47 UTC+3, 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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