[CP2K-user] [CP2K:18593] Re: Install issues with IBM Power9 processors with Nvidia V100 GPU

[Nathan Keilbart]

Thank Alfio. I wasn't sure what file was controlling that. I updated the 
file to have those compilers and then did a make realclean. Afterwards, I 
am now getting this error:

/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:192:19:

             gcd_max = -1
                   1
Error: Symbol 'gcd_max' at (1) has no IMPLICIT type
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:193:18:

             DO ipe = 1, CEILING(SQRT(REAL(npe, dp)))
                  1
Error: Symbol 'ipe' at (1) has no IMPLICIT type
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:194:18:

                jpe = npe/ipe
                  1
Error: Symbol 'jpe' at (1) has no IMPLICIT type
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:185:29:

          my_blacs_grid_layout = BLACS_GRID_SQUARE
                             1
Error: Symbol 'my_blacs_grid_layout' at (1) has no IMPLICIT type; did you 
mean 'blacs_grid_layout'?
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:221:25:

       my_blacs_repeatable = .FALSE.
                         1
Error: Symbol 'my_blacs_repeatable' at (1) has no IMPLICIT type; did you 
mean 'blacs_repeatable'?
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:213:18:

       my_row_major = .TRUE.
                  1
Error: Symbol 'my_row_major' at (1) has no IMPLICIT type; did you mean 
'row_major'?
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:174:11:

       npcol = 1
           1
Error: Symbol 'npcol' at (1) has no IMPLICIT type; did you mean 'ipcol'?
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:175:9:

       npe = blacs_env%n_pid
         1
Error: Symbol 'npe' at (1) has no IMPLICIT type
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:173:11:

       nprow = 1
           1
Error: Symbol 'nprow' at (1) has no IMPLICIT type; did you mean 'iprow'?
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:188:22:

          SELECT CASE (my_blacs_grid_layout)
                      1
Error: Argument of SELECT statement at (1) cannot be UNKNOWN
make[3]: *** [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/Makefile:519: 
cp_blacs_env.o] Error 1
make[2]: *** [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/Makefile:146: all] 
Error 2
make[1]: *** [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/Makefile:128: psmp] 
Error 2
make: *** [Makefile:123: all] Error 2

On Thursday, March 30, 2023 at 12:22:43 AM UTC-7 Alfio Lazzaro wrote:

> 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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