[CP2K-user] [CP2K:17340] Re: errors during make step of installation of cp2k2022.1

[Mingle Hu]

Hi
You may try this
sudo apt-get install zlib1g-dev 
and then make anain   

在2022年7月21日星期四 UTC+8 14:28:25<weita... at gmail.com> 写道：

> Dear Developers and Users,
>   I am trying to install cp2k2022.1 on HPC （centos8）using toolchain script 
> , but always failed on the step of make -j 52 ARCH=local VERSION="psmp".
> *Installation:*
> 1. ./install_cp2k_toolchain.sh --with-sirius=no --with-mkl --with-intelmpi 
> --with-plumed=install --with-cmake=system --with-cosma=no
> 2.  cp /opt/software/cp2k-2022.1/tools/toolchain/install/arch/* to the 
> opt/software/cp2k-2022.1/arch/
> 3. source /opt/software/cp2k-2022.1/tools/toolchain/install/setup
> 4. cd cp2k/
>   make -j 56 ARCH=local VERSION= psmp 
> *The error is as follows:*
> fort: command line warning #10006: ignoring unknown option '-wd279'
> ld: cannot find -lxcf03
> ld: cannot find -lxc
> make[3]: *** 
> [/opt/software/cp2k-2022.1/exe/local/memory_utilities_unittest.psmp] error 1
> make[2]: *** [all] error 2
> make[1]: *** [psmp] error 2
> make: *** [error]  2
>
> The local.psmp file as follows:
> #local.psmp
> CC          = 
> /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiicc
> CXX         = 
> /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiicpc
> AR          = ar -r
> FC          = 
> /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiifort
> LD          = 
> /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiifort
> #
> DFLAGS      = -D__LIBXSMM  -D__parallel  -D__MKL -D__FFTW3  -D__SCALAPACK 
> -D__LIBINT -D__LIBXC -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI
> #
> WFLAGS      =
> #
> FCDEBFLAGS  =
> CFLAGS      = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g 
> -qopenmp-simd -traceback -xHost -wd279  $(PROFOPT)    -m64 
> -I/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/include 
> -I/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/include/fftw 
> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' 
> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' 
> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' 
> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' 
> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' 
> -I/opt/software/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include 
> -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter 
> -Wno-deprecated-declarations $(DFLAGS)
> FCFLAGS     = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g 
> -qopenmp-simd -traceback -xHost -wd279  $(PROFOPT)    -m64 
> -I/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/include 
> -I/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/include/fftw 
> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' 
> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' 
> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' 
> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' 
> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' 
> -I/opt/software/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include 
> $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
> CXXFLAGS    = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native 
> -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations
> #
> LDFLAGS     =  $(FCFLAGS) -Wl,--enable-new-dtags 
> -L'/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/lib/release' 
> -Wl,-rpath='/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/lib/release' 
>  -L'/opt/software/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' 
> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' 
> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' 
> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' 
> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' 
> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' 
> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' 
> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' 
> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' 
> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/plumed-2.8.0/lib' 
> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/plumed-2.8.0/lib' 
> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' 
> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' 
> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' 
> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib'
> LIBS        = -lsymspg -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lelpa_openmp 
> -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2  -lmpi -lmpicxx 
>  -L/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/lib/intel64 
> -Wl,-rpath=/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/lib/intel64 
> -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential 
> -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -lpthread -lm -ldl 
> -lvori -lstdc++ -lstdc++
>
>
> *Note that these pre-built arch files are for the GNU compiler, users have 
> to adapt them for other compilers.It is possible to use the provided CP2K 
> arch files as guidance.*
> I cannot clearly understand this note to modify my local.psmp file. 
> Regards,
> weitao
> Hainan Univerty
> China
>

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