I think you can install openmpi via toolchanin. it is convenience to compile all the required packages.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年3月12日星期五 UTC+9 上午1:21:39&...@outlook.com> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear cp2k users and developers,<div><br></div><div>I'm trying to compile cp2k 7.1 using gcc/9.3.0, intel-mpi/2019. I have installed all the pre-requisites. But one error occured when compiling the cp2k local version 'popt psmp'.</div><div><br></div><div><div>Discovering programs ...</div><div>make -C /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr \</div><div>   INCLUDEMAKE=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/arch/local.psmp \</div><div>   LIBDIR=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/lib/local/psmp/exts/dbcsr \</div><div>   OBJDIR=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/obj/local/psmp/exts/dbcsr \</div><div>   FYPPEXE=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/build_utils/fypp</div><div>make -C /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr \</div><div>   INCLUDEMAKE=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/arch/local.popt \</div><div>   LIBDIR=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/lib/local/popt/exts/dbcsr \</div><div>   OBJDIR=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/obj/local/popt/exts/dbcsr \</div><div>   FYPPEXE=/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/build_utils/fypp</div><div>Removing stale archives for popt ...</div><div>Removing stale archives for psmp ...</div><div>Resolving dependencies for popt ...</div><div>Resolving dependencies for psmp ...</div><div>Removing stale archives ...</div><div>Removing stale archives ...</div><div>Resolving dependencies ...</div><div>Resolving dependencies ...</div><div>/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src/core/dbcsr_dict.F dbcsr_dict.F90</div><div>/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src/utils/dbcsr_array_sort.F dbcsr_array_sort.F90</div><div>mpif90 -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops  -fopenmp  -m64 -I/apps/intel/2020.2/compilers_and_libraries_2020.2.254/linux/mkl/include -I/apps/intel/2020.2/compilers_and_libraries_2020.2.254/linux/mkl/include/fftw -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/fftw-3.3.8/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/SpFFT-0.9.8/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libxc-4.3.4/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libxsmm-1.14/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/gsl-2.5/include' -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/spglib-1.12.2/include -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/hdf5-1.10.4/include -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libvdwxc-0.4.0/include -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/sirius-6.4.1/include -ffree-form -std=f2008 -fimplicit-none  -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 -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  -D__LIBXSMM  -D__SCALAPACK -D__FFTW3  -D__SPFFT -D__LIBINT -D__LIBXC -D__ELPA -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS   -D__SHORT_FILE__="\"dbcsr_array_sort.F\"" -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src/utils/' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src' dbcsr_array_sort.F90</div><div>mpif90 -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops    -m64 -I/apps/intel/2020.2/compilers_and_libraries_2020.2.254/linux/mkl/include -I/apps/intel/2020.2/compilers_and_libraries_2020.2.254/linux/mkl/include/fftw -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/fftw-3.3.8/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/SpFFT-0.9.8/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libxc-4.3.4/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/libxsmm-1.14/include' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/modules' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/elpa' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/gsl-2.5/include' -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/spglib-1.12.2/include -I/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/tools/toolchain/install/hdf5-1.10.4/include   -ffree-form -std=f2008 -fimplicit-none  -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 -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  -D__LIBXSMM  -D__SCALAPACK -D__FFTW3   -D__LIBINT -D__LIBXC -D__ELPA  -D__SPGLIB      -D__SHORT_FILE__="\"dbcsr_dict.F\"" -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src/core/' -I'/rds/general/user/ml1019/home/cp2k_7.1/cp2k-7.1/exts/dbcsr/src' dbcsr_dict.F90</div><div>f951: Fatal Error: Reading module ‘dbcsr_kinds’ at line 1 column 2: Unexpected EOF</div><div>compilation terminated.</div><div>make[4]: *** [dbcsr_array_sort.o] Error 1</div><div>make[3]: *** [libdbcsr] Error 2</div><div>make[2]: *** [dbcsr] Error 2</div><div>make[2]: *** Waiting for unfinished jobs....</div><div>f951: Fatal Error: Reading module ‘dbcsr_kinds’ at line 1 column 2: Unexpected EOF</div><div>compilation terminated.</div><div>make[4]: *** [dbcsr_dict.o] Error 1</div><div>make[3]: *** [libdbcsr] Error 2</div><div>make[2]: *** [dbcsr] Error 2</div><div>make[2]: *** Waiting for unfinished jobs....</div><div>make[1]: *** [popt] Error 2</div><div>make[1]: *** Waiting for unfinished jobs....</div><div>make[1]: *** [psmp] Error 2</div><div>make: *** [all] Error 2</div></div><div><br></div><div>Thanks for your help.</div><div><br></div><div>Best regards,</div><div>Mengxuan.</div><div><br></div></blockquote></div>