[CP2K-user] [CP2K:21053] Compilation error during the SIRIUS build for GPU

Dobromir A Kalchevski dobromirak at gmail.com
Thu Jan 16 22:27:50 UTC 2025
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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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==================== Installing SIRIUS ====================
wget  --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.6.1.tar.gz -O SIRIUS-7.6.1.tar.gz
SIRIUS-7.6.1.tar.gz: OK
Checksum of SIRIUS-7.6.1.tar.gz Ok
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’?

     39 | __MATHCALL_NARROW (__MATHCALL_NAME (sub), __MATHCALL_REDIR_NAME (sub), 2);
        |        ^~~~~~~~~
        |        float3

  /usr/include/bits/mathcalls-narrow.h:24:8: error: ‘_Float64’ does not
  name a type; did you mean ‘float4’?

     24 | __MATHCALL_NARROW (__MATHCALL_NAME (add), __MATHCALL_REDIR_NAME (add), 2);
        |        ^~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:27:8: error: ‘_Float64’ does not
  name a type; did you mean ‘float4’?

     27 | __MATHCALL_NARROW (__MATHCALL_NAME (div), __MATHCALL_REDIR_NAME (div), 2);
        |        ^~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:30:8: error: ‘_Float64’ does not
  name a type; did you mean ‘float4’?

     30 | __MATHCALL_NARROW (__MATHCALL_NAME (fma), __MATHCALL_REDIR_NAME2 (fma), 3);
        |        ^~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:33:8: error: ‘_Float64’ does not
  name a type; did you mean ‘float4’?

     33 | __MATHCALL_NARROW (__MATHCALL_NAME (mul), __MATHCALL_REDIR_NAME (mul), 2);
        |        ^~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:36:8: error: ‘_Float64’ does not
  name a type; did you mean ‘float4’?

     36 | __MATHCALL_NARROW (__MATHCALL_NAME (sqrt), __MATHCALL_REDIR_NAME2 (sqrt), 1);
        |        ^~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:39:8: error: ‘_Float64’ does not
  name a type; did you mean ‘float4’?

     39 | __MATHCALL_NARROW (__MATHCALL_NAME (sub), __MATHCALL_REDIR_NAME (sub), 2);
        |        ^~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:24:8: error: ‘_Float64’ does not
  name a type; did you mean ‘float4’?

     24 | __MATHCALL_NARROW (__MATHCALL_NAME (add), __MATHCALL_REDIR_NAME (add), 2);
        |        ^~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:27:8: error: ‘_Float64’ does not
  name a type; did you mean ‘float4’?

     27 | __MATHCALL_NARROW (__MATHCALL_NAME (div), __MATHCALL_REDIR_NAME (div), 2);
        |        ^~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:30:8: error: ‘_Float64’ does not
  name a type; did you mean ‘float4’?

     30 | __MATHCALL_NARROW (__MATHCALL_NAME (fma), __MATHCALL_REDIR_NAME2 (fma), 3);
        |        ^~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:33:8: error: ‘_Float64’ does not
  name a type; did you mean ‘float4’?

     33 | __MATHCALL_NARROW (__MATHCALL_NAME (mul), __MATHCALL_REDIR_NAME (mul), 2);
        |        ^~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:36:8: error: ‘_Float64’ does not
  name a type; did you mean ‘float4’?

     36 | __MATHCALL_NARROW (__MATHCALL_NAME (sqrt), __MATHCALL_REDIR_NAME2 (sqrt), 1);
        |        ^~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:39:8: error: ‘_Float64’ does not
  name a type; did you mean ‘float4’?

     39 | __MATHCALL_NARROW (__MATHCALL_NAME (sub), __MATHCALL_REDIR_NAME (sub), 2);
        |        ^~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:24:8: error: ‘_Float64x’ does not
  name a type; did you mean ‘float4’?

     24 | __MATHCALL_NARROW (__MATHCALL_NAME (add), __MATHCALL_REDIR_NAME (add), 2);
        |        ^~~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:27:8: error: ‘_Float64x’ does not
  name a type; did you mean ‘float4’?

     27 | __MATHCALL_NARROW (__MATHCALL_NAME (div), __MATHCALL_REDIR_NAME (div), 2);
        |        ^~~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:30:8: error: ‘_Float64x’ does not
  name a type; did you mean ‘float4’?

     30 | __MATHCALL_NARROW (__MATHCALL_NAME (fma), __MATHCALL_REDIR_NAME2 (fma), 3);
        |        ^~~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:33:8: error: ‘_Float64x’ does not
  name a type; did you mean ‘float4’?

     33 | __MATHCALL_NARROW (__MATHCALL_NAME (mul), __MATHCALL_REDIR_NAME (mul), 2);
        |        ^~~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:36:8: error: ‘_Float64x’ does not
  name a type; did you mean ‘float4’?

     36 | __MATHCALL_NARROW (__MATHCALL_NAME (sqrt), __MATHCALL_REDIR_NAME2 (sqrt), 1);
        |        ^~~~~~~~~
        |        float4

  /usr/include/bits/mathcalls-narrow.h:39:8: error: ‘_Float64x’ does not
  name a type; did you mean ‘float4’?

     39 | __MATHCALL_NARROW (__MATHCALL_NAME (sub), __MATHCALL_REDIR_NAME (sub), 2);
        |        ^~~~~~~~~
        |        float4

  /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); }
        |            ^~~~~~~~~~~

  /usr/include/bits/iscanonical.h:51:24: error: ‘_Float128’ was not
  declared in this scope; did you mean ‘__float128’?

     51 | inline int iscanonical (_Float128 __val) { return __iscanonicalf128 (__val); }
        |                        ^~~~~~~~~
        |                        __float128

  /usr/include/math.h:1082:24: error: ‘int issignaling’ redeclared as
  different kind of entity

   1082 | inline int issignaling (_Float128 __val) { return __issignalingf128 (__val); }
        |                        ^~~~~~~~~

  /usr/include/math.h:1071:12: note: previous declaration ‘int
  issignaling(long double)’

   1071 | issignaling (long double __val)
        |            ^~~~~~~~~~~

  /usr/include/math.h:1082:24: error: ‘_Float128’ was not declared in
  this scope; did you mean ‘__float128’?

   1082 | inline int issignaling (_Float128 __val) { return __issignalingf128 (__val); }
        |                        ^~~~~~~~~
        |                        __float128

  /usr/include/math.h:1418:35: error: ‘_Float128’ was not declared in
  this scope; did you mean ‘__float128’?

   1418 | template<> struct __iseqsig_type<_Float128>
        |                                   ^~~~~~~~~
        |                                   __float128

  /usr/include/math.h:1418:44: error: template argument 1 is invalid

   1418 | template<> struct __iseqsig_type<_Float128>
        |                                            ^

  # --error 0x1 --





Call Stack (most recent call first):
  /home/lsd/Downloads/cp2k-2025.1_mpich_gcc14_cuda/tools/toolchain/install/cmake-3.31.2/share/cmake-3.31/Modules/CMakeDetermineCompilerId.cmake:8 (CMAKE_DETERMINE_COMPILER_ID_BUILD)
  /home/lsd/Downloads/cp2k-2025.1_mpich_gcc14_cuda/tools/toolchain/install/cmake-3.31.2/share/cmake-3.31/Modules/CMakeDetermineCompilerId.cmake:53 (__determine_compiler_id_test)
  /home/lsd/Downloads/cp2k-2025.1_mpich_gcc14_cuda/tools/toolchain/install/cmake-3.31.2/share/cmake-3.31/Modules/CMakeDetermineCUDACompiler.cmake:131 (CMAKE_DETERMINE_COMPILER_ID)
  CMakeLists.txt:196 (enable_language)
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