[CP2K-user] [CP2K:18589] Re: Install issues with IBM Power9 processors with Nvidia V100 GPU

[Alfio Lazzaro]

There is no relation with the DBCSR compilation itself, you see a problem 
in DBCSR simply because it is the first to compile in CP2K.
The error message is:

/bin/sh: c: command not found

and indeed you are using the command

c -fno-omit-frame-pointer -fopenmp -g -mtune=native  -O3 -funroll-loops    
...

for compiling, therefore there is something wrong in the compiler call.
I think the problem is that the local_cuda.psmp file has something wrong in 
the definition of the compilers, namely the lines

CC             := mpicc
FC             := mpif90
LD             := mpif90
AR             := ar -r

could you check if they are linking to the rights commands?




Il giorno giovedì 30 marzo 2023 alle 03:12:26 UTC+2 Nathan Keilbart ha 
scritto:

> Hello everyone,
>
> I've been working on installing CP2K on a system with IBM Power9 
> processors and Nvidia V100 GPUs. I'm using the toolchain with these options:
>
> ./install_cp2k_toolchain.sh -j --with-cmake=system --mpi-mode=openmpi 
> --enable-cuda --gpu-ver=V100
>
> It installs all the dependencies without any errors so that I copy over 
> the files to the arch folder and then source the setup file followed by
>
> make -j ARCH=local_cuda VERSION=psmp
>
> The following is some of the last lines of output
>
> /usr/bin/env python3 
> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp 
> -n --line-marker-format=gfortran5 
> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/src/tensors/dbcsr_tensor_test.F 
> dbcsr_tensor_test.F90
> c -fno-omit-frame-pointer -fopenmp -g -mtune=native  -O3 -funroll-loops   
>  -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/openblas-0.3.21/include' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/fftw-3.3.10/include' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/libxc-6.0.0/include' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/COSMA-2.6.2/include' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/modules' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/elpa' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/gsl-2.7/include' 
> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/hdf5-1.12.0/include 
> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/libvdwxc-0.4.0/include 
> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/spglib-1.16.2/include 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/SpFFT-1.0.6/include' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/SpLA-1.5.4/include/spla' 
> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda 
> -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable 
> -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion 
> -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized 
> -Wuse-without-only  -D__OFFLOAD_CUDA -D__DBCSR_ACC   -D__FFTW3  -D__LIBINT 
> -D__LIBXC -D__SCALAPACK -D__COSMA -D__ELPA -D__ELPA_NVIDIA_GPU -D__GSL 
> -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT  -D__OFFLOAD_GEMM 
>  -D__SPLA -D__SIRIUS    -D__CUDA -D__SHORT_FILE__="\"dbcsr_tensor_test.F\"" 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/src/tensors/' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/src' 
> dbcsr_tensor_test.F90 
> /bin/sh: c: command not found
> make[4]: 
> [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/build_dbcsr//Makefile:258: 
> dbcsr_tensor_test.o] Error 127 (ignored)
> /usr/bin/env python3 
> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp 
> -n --line-marker-format=gfortran5 
> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/src/tensors/dbcsr_tensor_api.F 
> dbcsr_tensor_api.F90
> c -fno-omit-frame-pointer -fopenmp -g -mtune=native  -O3 -funroll-loops   
>  -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/openblas-0.3.21/include' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/fftw-3.3.10/include' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/libxc-6.0.0/include' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/COSMA-2.6.2/include' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/modules' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/elpa' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/gsl-2.7/include' 
> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/hdf5-1.12.0/include 
> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/libvdwxc-0.4.0/include 
> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/spglib-1.16.2/include 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/SpFFT-1.0.6/include' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/SpLA-1.5.4/include/spla' 
> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda 
> -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable 
> -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion 
> -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized 
> -Wuse-without-only  -D__OFFLOAD_CUDA -D__DBCSR_ACC   -D__FFTW3  -D__LIBINT 
> -D__LIBXC -D__SCALAPACK -D__COSMA -D__ELPA -D__ELPA_NVIDIA_GPU -D__GSL 
> -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT  -D__OFFLOAD_GEMM 
>  -D__SPLA -D__SIRIUS    -D__CUDA -D__SHORT_FILE__="\"dbcsr_tensor_api.F\"" 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/src/tensors/' 
> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/src' 
> dbcsr_tensor_api.F90 
> /bin/sh: c: command not found
> make[4]: 
> [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/build_dbcsr//Makefile:258: 
> dbcsr_tensor_api.o] Error 127 (ignored)
> Updating archive 
> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/lib/local_cuda/psmp/exts/dbcsr/libdbcsr.a
> ar: creating 
> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/lib/local_cuda/psmp/exts/dbcsr/libdbcsr.a
> ar: dbcsr_cuda_profiling.o: No such file or directory
> make[4]: *** 
> [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/build_dbcsr//Makefile:330: 
> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/lib/local_cuda/psmp/exts/dbcsr/libdbcsr.a] 
> Error 1
> make[3]: *** 
> [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/build_dbcsr/Makefile:179: 
> libdbcsr] Error 2
> make[2]: *** 
> [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/Makefile.inc:38: dbcsr] 
> Error 2
> make[1]: *** [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/Makefile:128: psmp] 
> Error 2
> make: *** [Makefile:123: all] Error 2
>
> It seems that it is having issues with the DBCSR module. I initially had 
> an issue with this because I seemed to have left off the --recursive option 
> and after making sure my git clone had that it at least let me build most 
> of the serial version. It at least gave me the cp2k.sopt binary and it 
> seems to at least take inputs. I didn't have a chance to test it too much 
> yet. When I got this binary I had done 
>
> make -j ARCH=local_cuda VERSION="ssmp sdbg psmp pdbg"
>
> as suggested.
>
> Also, I've attempted to install with spack by using
>
> spack install 
> cp2k at 2023.1+cosma+cuda+elpa+libint+libxc+mpi+openmp+pexsi+plumed+sirius+spglib 
> smm=blas cuda_arch=70
>
> These are some of the last lines of output
>
>  >> 4028    collect2: error: ld returned 1 exit status
>   >> 4029    collect2: error: ld returned 1 exit status
>   >> 4030    make[3]: *** 
> [/tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/obj/linux-rhel7-power9le-gcc/psmp/
>              all.dep:178: 
> /tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/exe/linux-rhel7-power9le-gcc/cp2k.p
>              smp] Error 1
>      4031    make[3]: *** Waiting for unfinished jobs....
>   >> 4032    make[3]: *** 
> [/tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/obj/linux-rhel7-power9le-gcc/psmp/
>              all.dep:194: 
> /tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/exe/linux-rhel7-power9le-gcc/libcp2
>              k_unittest.psmp] Error 1
>   >> 4033    make[2]: *** 
> [/tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/Makefile:146: 
> all] Error 2
>   >> 4034    make[1]: *** 
> [/tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/Makefile:128: 
> psmp] Error 2
>   >> 4035    make: *** [Makefile:123: all] Error 2
>
> Finally, I also have some intel machines that I'm attempting to build on 
> and having issues as well but we can start with the IBM machine as we're 
> hoping to accelerate the simulations with the GPU.
>
> Please let me know what other information I can provide. Thank you.
>
> Nathan
>

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