Compilation error of SIRIUS-7.6.1 with CP2K for GPU

[butterflycollector]

Hello,

I am trying to compile CP2K with SIRIUS for GPU and I get the errors in the attached log file. 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 --

I compile with the command ./install_cp2k_toolchain.sh --mpi-mode=mpich --with-mpich --with-gcc --enable-cuda --gpu-ver=H100 --with-cusolvermp from the tools/toolchain directory in the CP2K source tree.

I am using Clear Linux with uname -a 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 is 560, my CUDA version is 12.6.3. The CP2K version is 2025.1.

Compilation for CPU gives no errors. I only get the errors when trying to compile for GPU.

sirius_error.txt

Thank you in advance,
Best Regards,
Dobromir

[butterflycollector]

Hello,

I figured the error out - I had not included the cuda directories in LD_LIBRARY_PATH and PATH before the rest, but after them.

Best Regards,
Dobromir