<div>Hello everyone,</div><div><br /></div><div>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:</div><div><br /></div><div>./install_cp2k_toolchain.sh -j --with-cmake=system --mpi-mode=openmpi --enable-cuda --gpu-ver=V100</div><div><br /></div><div>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</div><div><br /></div><div>make -j ARCH=local_cuda VERSION=psmp</div><div><br /></div><div>The following is some of the last lines of output<br /></div><div><br /></div><div>/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<br />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 <br />/bin/sh: c: command not found<br />make[4]: [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/build_dbcsr//Makefile:258: dbcsr_tensor_test.o] Error 127 (ignored)<br />/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<br />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 <br />/bin/sh: c: command not found<br />make[4]: [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/build_dbcsr//Makefile:258: dbcsr_tensor_api.o] Error 127 (ignored)<br />Updating archive /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/lib/local_cuda/psmp/exts/dbcsr/libdbcsr.a<br />ar: creating /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/lib/local_cuda/psmp/exts/dbcsr/libdbcsr.a<br />ar: dbcsr_cuda_profiling.o: No such file or directory<br />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<br />make[3]: *** [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/build_dbcsr/Makefile:179: libdbcsr] Error 2<br />make[2]: *** [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/Makefile.inc:38: dbcsr] Error 2<br />make[1]: *** [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/Makefile:128: psmp] Error 2<br />make: *** [Makefile:123: all] Error 2</div><div><br /></div><div>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 <br /></div><div><br /></div><div>make -j ARCH=local_cuda VERSION="ssmp sdbg psmp pdbg"</div><div><br /></div><div>as suggested.</div><div><br /></div><div>Also, I've attempted to install with spack by using</div><div><br /></div><div>spack install cp2k@2023.1+cosma+cuda+elpa+libint+libxc+mpi+openmp+pexsi+plumed+sirius+spglib smm=blas cuda_arch=70</div><div><br /></div><div>These are some of the last lines of output</div><div><br /></div><div> >> 4028 collect2: error: ld returned 1 exit status<br /> >> 4029 collect2: error: ld returned 1 exit status<br /> >> 4030 make[3]: *** [/tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/obj/linux-rhel7-power9le-gcc/psmp/<br /> all.dep:178: /tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/exe/linux-rhel7-power9le-gcc/cp2k.p<br /> smp] Error 1<br /> 4031 make[3]: *** Waiting for unfinished jobs....<br /> >> 4032 make[3]: *** [/tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/obj/linux-rhel7-power9le-gcc/psmp/<br /> all.dep:194: /tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/exe/linux-rhel7-power9le-gcc/libcp2<br /> k_unittest.psmp] Error 1<br /> >> 4033 make[2]: *** [/tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/Makefile:146: all] Error 2<br /> >> 4034 make[1]: *** [/tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/Makefile:128: psmp] Error 2<br /> >> 4035 make: *** [Makefile:123: all] Error 2</div><div><br /></div><div>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.</div><div><br /></div><div>Please let me know what other information I can provide. Thank you.</div><div><br />Nathan<br /></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0ba3ac06-1cf6-44ef-a626-bc12491acc86n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/0ba3ac06-1cf6-44ef-a626-bc12491acc86n%40googlegroups.com</a>.<br />