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按照刘博的方法安装 CP2K 7.1，卡在下面这一步了……
系统：CentOS 7.4
- [root@master toolchain]# ./install_cp2k_toolchain.sh \
- --math-mode=mkl \
- --with-openmpi=instal \
- --with-scalapack=no \
- --with-ptscotch=intall \
- --with-parmetis=install \
- --with-metis=install \
- --with-superlu=install \
- --with-pexsi=install \
- --with-quip=install \
- --with-plumed=install
- WARNING: (./install_cp2k_toolchain.sh, line 327) No MPI installation detected on your system. Ignore this message if you are using Cray Linux Environment
- nvcc not found, disabling CUDA by default
- Compiling with 16 processes.
- ==================== Finding GCC from system paths ====================
- path to gcc is /opt/rh/devtoolset-9/root/usr/bin/gcc
- path to g++ is /opt/rh/devtoolset-9/root/usr/bin/g++
- path to gfortran is /opt/rh/devtoolset-9/root/usr/bin/gfortran
- Found include directory /usr/include
- Found lib directory /usr/lib64
- Step gcc took 0.00 seconds.
- ==================== Getting proc arch info using OpenBLAS tools ====================
- OpenBLAS detected LIBCORE = haswell
- OpenBLAS detected ARCH = x86_64
- ==================== Installing CMake ====================
- cmake-3.15.1 is already installed, skipping it.
- Step cmake took 0.00 seconds.
- Step valgrind took 1.00 seconds.
- ==================== Installing OpenMPI ====================
- openmpi-4.0.1 is already installed, skipping it.
- Step openmpi took 0.00 seconds.
- Step reflapack took 0.00 seconds.
- ==================== Finding MKL from system paths ====================
- MKLROOT is found to be /public1/apps/intel/compilers_and_libraries_2018.1.163/linux/mkl
- libm is found in ld search path
- libdl is found in ld search path
- Using MKL provided ScaLAPACK and BLACS
- Step mkl took 0.00 seconds.
- ==================== Installing FFTW ====================
- fftw-3.3.8 is already installed, skipping it.
- Step fftw took 0.00 seconds.
- ==================== Installing spfft ====================
- SpFFT-0.9.8 is already installed, skipping it.
- Step spfft took 0.00 seconds.
- ==================== Installing LIBINT ====================
- libint-2.6.0 is already installed, skipping it.
- Step libint took 0.00 seconds.
- ==================== Installing LIBXC ====================
- libxc-4.3.4 is already installed, skipping it.
- Step libxc took 0.00 seconds.
- Step libsmm took 0.00 seconds.
- ==================== Installing Libxsmm ====================
- libxsmm-1.14 is already installed, skipping it.
- Step libxsmm took 0.00 seconds.
- Step scalapack took 0.00 seconds.
- ==================== Installing ELPA ====================
- elpa-2019.05.001.tar.gz is found
- Installing from scratch into /public2/wanghuan/cp2k-7.1/tools/toolchain/install/elpa-2019.05.001
- Step elpa took 476.00 seconds.
- ==================== Linking PT-Scotch to user paths ====================
- ERROR: (./scripts/install_ptscotch.sh) Cannot find intall/lib
- ERROR: (./scripts/install_ptscotch.sh, line 342) Non-zero exit code detected.
看报错说是 “找不到 install/lib” 。
另外，我查看了 ./scripts/install_ptscotch.sh 文件，只有 106 行，并不是报错里说的 342 行啊， ERROR: (./scripts/install_ptscotch.sh, line 342) 很奇怪……
cd 到 build 路径下，也没有 PT-Scotch 文件夹，看不到相关的 log 文件……
- [root@master toolchain]#
- [root@master toolchain]# cd build/
- [root@master build]# ls
- cmake-3.15.1 fftw-3.3.8 libxc-4.3.4 OpenBLAS-0.3.6 openmpi-4.0.1.tar.gz setup_gcc setup_mkl SpFFT-0.9.8.tar.gz
- cmake-3.15.1.tar.gz fftw-3.3.8.tar.gz libxc-4.3.4.tar.gz OpenBLAS-0.3.6.tar.gz setup_cmake setup_libint setup_openmpi
- elpa-2019.05.001 libint-v2.6.0-cp2k-lmax-5 libxsmm-1.14 openblas_arch setup_elpa setup_libxc setup_spfft
- elpa-2019.05.001.tar.gz libint-v2.6.0-cp2k-lmax-5.tgz libxsmm-1.14.tar.gz openmpi-4.0.1 setup_fftw setup_libxsmm SpFFT-0.9.8
- [root@master build]#
- [root@master build]#
请问应该怎么办？ |
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发表于 Post on 2020-12-10 22:41:41
