cp2k在ubuntu下编译错误

fengling

请问一下大家，我用intelmpi编译时出现以下错误：
==================== Finding OpenMPI from system paths ====================
path to mpiexec is /home/dft/intel/oneapi/mpi/2021.10.0/bin/mpiexec
path to mpicc is /home/dft/intel/oneapi/mpi/2021.10.0/bin/mpicc
path to mpic++ is /usr/bin/mpic++
path to mpifort is /usr/bin/mpifort
g++: error: unrecognized command-line option ‘--showme:compile’
ERROR: (./scripts/stage1/install_openmpi.sh, line 98) Non-zero exit code detected.


网上也没找到解决办法，请问有人可以解答一下吗？
我的g++版本是11.4.0

整个过程是这样的：
(base) dft@dft:~/cp2k/cp2k-2023.2/tools/toolchain$ ./install_cp2k_toolchain.sh --with-sirius=no --with-openmpi=system --with-plumed=install
MPI is detected and it appears to be Intel MPI
Compiling with 104 processes for target native.
Step gcc took 0.00 seconds.
==================== Finding Intel compiler from system paths ====================
path to icx is /home/dft/intel/oneapi/compiler/2023.2.0/linux/bin/icx
path to icpx is /home/dft/intel/oneapi/compiler/2023.2.0/linux/bin/icpx
path to ifort is /home/dft/intel/oneapi/compiler/2023.2.0/linux/bin/intel64/ifort
CC  is /home/dft/intel/oneapi/compiler/2023.2.0/linux/bin/icx
CXX is /home/dft/intel/oneapi/compiler/2023.2.0/linux/bin/icpx
FC  is /home/dft/intel/oneapi/compiler/2023.2.0/linux/bin/intel64/ifort
Step intel took 0.00 seconds.
==================== Getting proc arch info using OpenBLAS tools ====================
OpenBLAS detected LIBCORE = skylakex
OpenBLAS detected ARCH    = x86_64
==================== Installing CMake ====================
cmake-3.26.3 is already installed, skipping it.
Step cmake took 0.00 seconds.
==================== Finding OpenMPI from system paths ====================
path to mpiexec is /home/dft/intel/oneapi/mpi/2021.10.0/bin/mpiexec
path to mpicc is /home/dft/intel/oneapi/mpi/2021.10.0/bin/mpicc
path to mpic++ is /usr/bin/mpic++
path to mpifort is /usr/bin/mpifort
g++: error: unrecognized command-line option ‘--showme:compile’
ERROR: (./scripts/stage1/install_openmpi.sh, line 98) Non-zero exit code detected.

kkkil2

在oneapi下编译，官网上是说“UNSUPPORTED”， 见：
https://www.cp2k.org/dev:compiler_support

fengling

kkkil2 发表于 2023-12-29 10:45
在oneapi下编译，官网上是说“UNSUPPORTED”， 见：
https://www.cp2k.org/dev:compiler_support

我最开始用openmpi编译的，但是到make那一步之后提示icx错误，然后又重新编译用intelmpi。主要是我电脑上先装的vasp，所以现在不清楚怎么回事

乐平

是因为你的环境变量里有 Intel OneAPI，CP2K 编译的时候检查到了，所以直接调用了 Intel MPI，而没有用你指定的 openmpi，于是报错了。


你需要先

1. vi ~/.bashrc

复制代码

注意 bashrc 前面有个点，表示隐藏文件，输入的时候别漏掉了

进入环境变量文件后，

（1）注释掉 Intel OneAPI 那一行，或者那几行（因为不知道你是怎么调用的，需要你自己找）

（2）检测你的环境变量里是否调用了 openmpi，如果没有，需要在环境变量里添加 openmpi 的路径

1. export PATH=openmpi的路径:$PATH

复制代码

保存修改后退出，再

1. source ~/.bashrc

复制代码

上面的命令是启用你刚刚修改的环境变量

最后重新编译 CP2K

fengling

乐平 发表于 2023-12-29 11:44
是因为你的环境变量里有 Intel OneAPI，CP2K 编译的时候检查到了，所以直接调用了 Intel MPI，而没有用你指 ...

好的，谢谢老师，我试一下

fengling

乐平 发表于 2023-12-29 11:44
是因为你的环境变量里有 Intel OneAPI，CP2K 编译的时候检查到了，所以直接调用了 Intel MPI，而没有用你指 ...

你好老师，能再指导一下吗，现在openmpi虽然能找到了，但是在安装fftw时出错了：
checking for mpicc... /home/dft/cp2k/cp2k-2023.2/tools/toolchain/install/openmpi-4.1.5/bin/mpicc
checking for MPI_Init... no
checking for MPI_Init in -lmpi... no
checking for MPI_Init in -lmpich... no
configure: error: could not find mpi library for --enable-mpi
make: *** No targets specified and no makefile found.  Stop.
make: *** No rule to make target 'install'.  Stop.
/home/dft/cp2k/cp2k-2023.2/tools/toolchain/scripts/tool_kit.sh: line 663: /home/dft/cp2k/cp2k-2023.2/tools/toolchain/install/fftw-3.3.10/install_successful: No such file or directory


我检查了一下上面openmpi安装部分，发现mpicxx那里出问题了：
==================== Installing OpenMPI ====================
openmpi-4.1.5 is already installed, skipping it.
Found directory /home/dft/cp2k/cp2k-2023.2/tools/toolchain/install/openmpi-4.1.5/bin
Found directory /home/dft/cp2k/cp2k-2023.2/tools/toolchain/install/openmpi-4.1.5/lib
Found directory /home/dft/cp2k/cp2k-2023.2/tools/toolchain/install/openmpi-4.1.5/include
mpiexec is installed as /home/dft/cp2k/cp2k-2023.2/tools/toolchain/install/openmpi-4.1.5/bin/mpiexec
mpicc is installed as /home/dft/cp2k/cp2k-2023.2/tools/toolchain/install/openmpi-4.1.5/bin/mpicc
mpicxx is installed as /home/dft/cp2k/cp2k-2023.2/tools/toolchain/install/openmpi-4.1.5/bin/mpicxx
mpifort is installed as /home/dft/cp2k/cp2k-2023.2/tools/toolchain/install/openmpi-4.1.5/bin/mpifort
/home/dft/cp2k/cp2k-2023.2/tools/toolchain/install/openmpi-4.1.5/bin/mpicxx: error while loading shared libraries: libiomp5.so: cannot open shared object file: No such file or directory
Step openmpi took 0.00 seconds.


请问这应该如何解决呢？

logzzz

fengling 发表于 2023-12-29 15:40
你好老师，能再指导一下吗，现在openmpi虽然能找到了，但是在安装fftw时出错了：
checking for mpicc... ...

提示你找不到动态库。你手动编译的openmpi，用的跟编译cp2k一样的gcc版本么？如果是不一样的，会报错。如果是一样的。这里提示你找不到动态库，你可以手动去补一下。或者我个人建议，你在安装的时候用--with-openmpi=install .不会和你系统里的冲突的。

乐平

fengling 发表于 2023-12-29 15:40
你好老师，能再指导一下吗，现在openmpi虽然能找到了，但是在安装fftw时出错了：
checking for mpicc... ...

建议你编译的时候顺便编译 openmpi，不要用系统自带的了

--with-openmpi=install

fengling

logzzz 发表于 2023-12-29 17:30
提示你找不到动态库。你手动编译的openmpi，用的跟编译cp2k一样的gcc版本么？如果是不一样的，会报错。如 ...

好的，谢谢，已经解决了

fengling

乐平 发表于 2023-12-29 17:31
建议你编译的时候顺便编译 openmpi，不要用系统自带的了

--with-openmpi=install

好的，谢谢，已经解决了