[CP2K-user] [CP2K:20009] Errors using toolchain for v2024.1

[jerryt...@gmail.com]

Hi,
I am trying to build v2024.1 and I'm getting errors when the toolchain 
reaches the fftw install step.

The error is:
configure: error: cannot run C compiled programs.
If you meant to cross compile, use `--host'.
See `config.log' for more details
make: *** No targets specified and no makefile found.  Stop.
make: *** No rule to make target 'install'.  Stop.
/cluster/home/tanoury/CP2K/cp2k-2024.1-RHEL8-compnode/tools/toolchain/scripts/tool_kit.sh: 
line 663: 
/cluster/home/tanoury/CP2K/cp2k-2024.1-RHEL8-compnode/tools/toolchain/install/fftw-3.3.10/install_successful: 
No such file or directory

I'v attached the complete output from toolchain.

Thank you so much for you help,
Jerry

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[tanoury at bos1phpccl03:toolchain]$ ./install_cp2k_toolchain.sh --install-all -j16 --with-intelmpi --with-mkl --with-sirius=no --with-libtorch=no --enable-cuda --gpu-ver=A100 --with-cusolvermp=no --with-pexsi=no --with-elpa=no
MPI is detected and it appears to be Intel MPI
You have chosen to use the Intel compiler, therefore the installation of the GCC compiler will be skipped.
Not using PEXSI, so PT-Scotch is disabled.
Not using PEXSI, so SuperLU-DIST is disabled.
Compiling with 16 processes for target native.
==================== Finding GCC from system paths ====================
path to gcc is /usr/bin/gcc
path to g++ is /usr/bin/g++
path to gfortran is /usr/bin/gfortran
Found include directory /usr/include
Found lib directory /usr/lib64
Step gcc took 0.00 seconds.
==================== Finding Intel compiler from system paths ====================
path to icx is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/gcc-12.2.0/intel-oneapi-compilers/2022.2.1-j7gfjmpg/compiler/2022.2.1/linux/bin/icx
path to icpx is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/gcc-12.2.0/intel-oneapi-compilers/2022.2.1-j7gfjmpg/compiler/2022.2.1/linux/bin/icpx
path to ifort is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/gcc-12.2.0/intel-oneapi-compilers/2022.2.1-j7gfjmpg/compiler/2022.2.1/linux/bin/intel64/ifort
CC  is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/gcc-12.2.0/intel-oneapi-compilers/2022.2.1-j7gfjmpg/compiler/2022.2.1/linux/bin/icx
CXX is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/gcc-12.2.0/intel-oneapi-compilers/2022.2.1-j7gfjmpg/compiler/2022.2.1/linux/bin/icpx
FC  is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/gcc-12.2.0/intel-oneapi-compilers/2022.2.1-j7gfjmpg/compiler/2022.2.1/linux/bin/intel64/ifort
Step intel took 0.00 seconds.
==================== Getting proc arch info using OpenBLAS tools ====================
wget  --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.25.tar.gz
OpenBLAS-0.3.25.tar.gz: OK
Checksum of OpenBLAS-0.3.25.tar.gz Ok
./f_check: line 96: [: # mark_description : integer expression expected
OpenBLAS detected LIBCORE = zen
OpenBLAS detected ARCH    = x86_64
==================== Installing CMake ====================
wget  --quiet https://www.cp2k.org/static/downloads/cmake-3.28.1-linux-x86_64.sh
cmake-3.28.1-linux-x86_64.sh: OK
Checksum of cmake-3.28.1-linux-x86_64.sh Ok
Installing from scratch into /cluster/home/tanoury/CP2K/cp2k-2024.1-RHEL8-compnode/tools/toolchain/install/cmake-3.28.1
Step cmake took 13.00 seconds.
==================== Finding Intel MPI from system paths ====================
path to mpiexec is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/intel-2021.7.1/intel-oneapi-mpi/2021.11.0-2ni5zhli/mpi/2021.11/bin/mpiexec
path to mpiicc is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/intel-2021.7.1/intel-oneapi-mpi/2021.11.0-2ni5zhli/mpi/2021.11/bin/mpiicc
path to mpiicpc is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/intel-2021.7.1/intel-oneapi-mpi/2021.11.0-2ni5zhli/mpi/2021.11/bin/mpiicpc
path to mpiifort is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/intel-2021.7.1/intel-oneapi-mpi/2021.11.0-2ni5zhli/mpi/2021.11/bin/mpiifort
Found lib directory /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/intel-2021.7.1/intel-oneapi-mpi/2021.11.0-2ni5zhli/mpi/2021.11/lib
libmpi is found in ld search path
libmpicxx is found in ld search path
I_MPI_CXX is icpx
I_MPI_CC  is icx
I_MPI_FC  is ifort
MPICXX    is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/intel-2021.7.1/intel-oneapi-mpi/2021.11.0-2ni5zhli/mpi/2021.11/bin/mpiicpc
MPICC     is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/intel-2021.7.1/intel-oneapi-mpi/2021.11.0-2ni5zhli/mpi/2021.11/bin/mpiicc
MPIFC     is /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/intel-2021.7.1/intel-oneapi-mpi/2021.11.0-2ni5zhli/mpi/2021.11/bin/mpiifort
Step intelmpi took 0.00 seconds.
WARNING: (/cluster/home/tanoury/CP2K/cp2k-2024.1-RHEL8-compnode/tools/toolchain/scripts/stage2/install_mkl.sh, line 23) MKL FFTW3 interface is present, but FFTW library is needed for FFTW-MPI wrappers.
==================== Finding MKL from system paths ====================
MKLROOT is found to be /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/gcc-12.2.0/intel-oneapi-mkl/2024.0.0-nxf44c52/mkl/2024.0
libm is found in ld search path
libdl is found in ld search path
Step mkl took 0.00 seconds.
==================== Installing FFTW ====================
wget  --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz
fftw-3.3.10.tar.gz: OK
Checksum of fftw-3.3.10.tar.gz Ok
Installing from scratch into /cluster/home/tanoury/CP2K/cp2k-2024.1-RHEL8-compnode/tools/toolchain/install/fftw-3.3.10
checking for a BSD-compatible install... /bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /bin/mkdir -p
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
checking whether make supports nested variables... yes
checking whether to enable maintainer-specific portions of Makefiles... no
checking build system type... x86_64-pc-linux-gnu
checking host system type... x86_64-pc-linux-gnu
checking for gcc... /programs/vrtxhpc/software/linux-rhel8-x86_64_v3/gcc-12.2.0/intel-oneapi-compilers/2022.2.1-j7gfjmpg/compiler/2022.2.1/linux/bin/icx
checking whether the C compiler works... yes
checking for C compiler default output file name... a.out
checking for suffix of executables... 
checking whether we are cross compiling... configure: error: in `/cluster/home/tanoury/CP2K/cp2k-2024.1-RHEL8-compnode/tools/toolchain/build/fftw-3.3.10':
configure: error: cannot run C compiled programs.
If you meant to cross compile, use `--host'.
See `config.log' for more details
make: *** No targets specified and no makefile found.  Stop.
make: *** No rule to make target 'install'.  Stop.
/cluster/home/tanoury/CP2K/cp2k-2024.1-RHEL8-compnode/tools/toolchain/scripts/tool_kit.sh: line 663: /cluster/home/tanoury/CP2K/cp2k-2024.1-RHEL8-compnode/tools/toolchain/install/fftw-3.3.10/install_successful: No such file or directory