新安装的CP2K2026.1，运行时出现了libcp2k.so.2026.1未找到的错误

牧生

近几日在一台机子上装了CP2K2026.1，也做过source /home/jing/software/cp2k-2026.1/tools/toolchain/install/setup，安装过程一切正常，在bashrc中加入了以下的内容

export PATH=$PATH:/home/jing/software/cp2k-2026.1/exe/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/jing/software/cp2k-2026.1/exe/lib64
alias cp2k='mpirun -np 6 -x OMP_NUM_THREADS=1 cp2k.psmp'

但是在运行时出现了以下的问题

(base) [jing@Jing ~]$ cp2k
cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
--------------------------------------------------------------------------
prterun detected that one or more processes exited with non-zero status,
thus causing the job to be terminated. The first process to do so was:

   Process name: [prterun-jing-13905@1,0]
   Exit code:    127




自己找了一遍，有libcp2k.so.2026.1
(base) [jing@jing ~]$ sudo find / -name "libcp2k.so.2026.1" 2>/dev/null
[sudo] password for jing:
/home/jing/software/cp2k-2026.1/build/src/libcp2k.so.2026.1
/home/jing/software/cp2k-2026.1/exe/lib64/libcp2k.so.2026.1
/usr/local/lib/libcp2k.so.2026.1
/usr/local/lib64/libcp2k.so.2026.1


但是在ldd中发现有很多 not found

[jing@jing ~]$ ldd /home/jing/software/cp2k-2026.1/exe/bin/cp2k.psmp
        linux-vdso.so.1 (0x00007ffe62759000)
        libcp2k.so.2026.1 => not found
        libmkl_intel_lp64.so.2 => /home/jing/intel/oneapi/mkl/2025.2/lib/libmkl_intel_lp64.so.2 (0x00001463e8e00000)
        libmkl_gf_lp64.so.2 => /home/jing/intel/oneapi/mkl/2025.2/lib/libmkl_gf_lp64.so.2 (0x00001463e8000000)
        libmkl_sequential.so.2 => /home/jing/intel/oneapi/mkl/2025.2/lib/libmkl_sequential.so.2 (0x00001463e6a00000)
        libmkl_core.so.2 => /home/jing/intel/oneapi/mkl/2025.2/lib/libmkl_core.so.2 (0x00001463e2800000)
        libelpa_openmp.so.19 => not found
        libplumed.so => not found
        libmkl_gnu_thread.so.2 => /home/jing/intel/oneapi/mkl/2025.2/lib/libmkl_gnu_thread.so.2 (0x00001463e0e00000)
        libhdf5_fortran.so.310 => not found
        libhdf5_f90cstub.so.310 => not found
        libhdf5.so.310 => not found
        libxsmm.so.1 => not found
        libm.so.6 => /lib64/libm.so.6 (0x00001463e9e37000)
        libmkl_scalapack_lp64.so.2 => /home/jing/intel/oneapi/mkl/2025.2/lib/libmkl_scalapack_lp64.so.2 (0x00001463e0600000)
        libmkl_blacs_openmpi_lp64.so.2 => /home/jing/intel/oneapi/mkl/2025.2/lib/libmkl_blacs_openmpi_lp64.so.2 (0x00001463e9df6000)
        libmpi_usempif08.so.40 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_usempif08.so.40 (0x00001463e9dbe000)
        libmpi_usempi_ignore_tkr.so.40 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_usempi_ignore_tkr.so.40 (0x00001463e9db1000)
        libmpi_mpifh.so.40 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so.40 (0x00001463e9d4a000)
        libmpi.so.40 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi.so.40 (0x00001463e0200000)
        libgomp.so.1 => /lib64/libgomp.so.1 (0x00001463e8dba000)
        libxsmmf.so.1 => not found
        libxsmmext.so.1 => not found
        libgfortran.so.5 => /lib64/libgfortran.so.5 (0x00001463dfe00000)
        libquadmath.so.0 => /lib64/libquadmath.so.0 (0x00001463e8d70000)
        libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00001463dfa00000)
        libc.so.6 => /lib64/libc.so.6 (0x00001463df600000)
        libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00001463e8d53000)
        libdl.so.2 => /lib64/libdl.so.2 (0x00001463e9d41000)
        libpthread.so.0 => /lib64/libpthread.so.0 (0x00001463e8d4e000)
        /lib64/ld-linux-x86-64.so.2 (0x00001463e9f2c000)
        libopen-pal.so.80 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libopen-pal.so.80 (0x00001463e693f000)
        libpmix.so.2 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libpmix.so.2 (0x00001463df200000)
        libz.so.1 => /lib64/libz.so.1 (0x00001463e8d34000)
        libevent_core-2.1.so.7 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libevent_core-2.1.so.7 (0x00001463e8cfd000)
        libevent_pthreads-2.1.so.7 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libevent_pthreads-2.1.so.7 (0x00001463e8cf8000)
        libhwloc.so.15 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libhwloc.so.15 (0x00001463e68e5000)




目前我仍未能解决这个问题，请问该怎么办

abin

find /home -name      libxsmmf.so.1

You will get the path for libxsmmf.so.1, for example, /home/haha/software/aa/bb/cc/lib/libxsmmf.so.1

Then add the following line to your /home/jing/software/cp2k-2026.1/tools/toolchain/install/setup file,

export LD_LIBRARY_PATH=/home/haha/software/aa/bb/cc/lib:${LD_LIBRARY_PATH}


Repeat for each `not found` reported by ldd cmd.


You may copy and paste the above info to your AI agent,
then ask the agent to complete the mission.

Done.

UW_0728.

改成
export PATH=/home/jing/software/cp2k-2026.1/exe/bin:$PARH
export LD_LIBRARY_PATH=/home/jing/software/cp2k-2026.1/exe/lib64:$LD_LIBRARY_PATH

你的机子上有好三个地方装了CP2K，其中两个都在系统目录/usr/local里，造成的环境冲突。你原来的命令是“$PATH:...”，会优先调用/usr/local/bin/cp2k.psmp，所以之前加载的环境没用；改成上面的命令会优先加载你当前安装的。但根本解决方案是把/usr/local里面关于CP2K的东西全部清除

牧生

再次请教一下两位老师，我格式化了硬盘，重装了rockylinux9.8，以全新的系统安装了CP2K，也安装了gmx，昨天都还好好的，正常跑CP2K和gmx任务。今天一来，就发现有相同的问题。

1. [jing@jing ~]$ cp2k
   
2. cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
   
3. cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
   
4. cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
   
5. cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
   
6. cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
   
7. cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
   
8. cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
   
9. cp2k.psmp: error while loading shared libraries: libcp2k.so.2026.1: cannot open shared object file: No such file or directory
   
10. [jing@jing ~]$  ldd /home/jing/software/cp2k-2026.1/exe/bin/cp2k.psmp
    
11.         linux-vdso.so.1 (0x00007ffebbf88000)
    
12.         libcp2k.so.2026.1 => not found
    
13.         libelpa_openmp.so.19 => not found
    
14.         libplumed.so => not found
    
15.         libhdf5_fortran.so.310 => not found
    
16.         libhdf5_f90cstub.so.310 => not found
    
17.         libhdf5.so.310 => not found
    
18.         libxsmm.so.1 => not found
    
19.         libm.so.6 => /lib64/libm.so.6 (0x0000151c5dcd5000)
    
20.         libmpi_usempif08.so.40 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_usempif08.so.40 (0x0000151c5dc9d000)
    
21.         libmpi_usempi_ignore_tkr.so.40 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_usempi_ignore_tkr.so.40 (0x0000151c5dc8e000)
    
22.         libmpi_mpifh.so.40 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so.40 (0x0000151c5dc27000)
    
23.         libmpi.so.40 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi.so.40 (0x0000151c5d800000)
    
24.         libgomp.so.1 => /lib64/libgomp.so.1 (0x0000151c5dbe1000)
    
25.         libxsmmf.so.1 => not found
    
26.         libxsmmext.so.1 => not found
    
27.         libopenblas.so.0 => not found
    
28.         libgfortran.so.5 => /lib64/libgfortran.so.5 (0x0000151c5d400000)
    
29.         libquadmath.so.0 => /lib64/libquadmath.so.0 (0x0000151c5db95000)
    
30.         libstdc++.so.6 => /lib64/libstdc++.so.6 (0x0000151c5d000000)
    
31.         libc.so.6 => /lib64/libc.so.6 (0x0000151c5cc00000)
    
32.         libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x0000151c5db78000)
    
33.         /lib64/ld-linux-x86-64.so.2 (0x0000151c5ddc6000)
    
34.         libopen-pal.so.80 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libopen-pal.so.80 (0x0000151c5d73f000)
    
35.         libpmix.so.2 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libpmix.so.2 (0x0000151c5c800000)
    
36.         libz.so.1 => /lib64/libz.so.1 (0x0000151c5db5c000)
    
37.         libevent_core-2.1.so.7 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libevent_core-2.1.so.7 (0x0000151c5db25000)
    
38.         libevent_pthreads-2.1.so.7 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libevent_pthreads-2.1.so.7 (0x0000151c5db20000)
    
39.         libhwloc.so.15 => /home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libhwloc.so.15 (0x0000151c5d6e5000)
    
40. [jing@jing ~]$ sudo find / -name "libcp2k.so.2026.1" 2>/dev/null
    
41. [sudo] password for jing:
    
42. /home/jing/software/cp2k-2026.1/exe/lib64/libcp2k.so.2026.1
    
43. [jing@jing ~]$ su
    
44. Password:
    
45. [root@jing jing]#  sudo find / -name "libcp2k.so.2026.1" 2>/dev/null
    
46. /home/jing/software/cp2k-2026.1/exe/lib64/libcp2k.so.2026.1
    

复制代码

我现在就只安装了如下软件


我现在的bash里面内容是

export PATH=$PATH:/home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/jing/software/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib
source /home/jing/software/cp2k-2026.1/tools/toolchain/install/setup
export PATH=$PATH:/home/jing/software/cp2k-2026.1/exe/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/jing/software/cp2k-2026.1/exe/lib64
alias cp2k='mpirun -np 8 -x OMP_NUM_THREADS=1 cp2k.psmp'
alias oo='/home/jing/software/orca611/orca'
export PATH=/home/jing/software/cmake3/bin:$PATH

source /home/jing/software/gmx2026.3/bin/GMXRC
export PATH=/home/jing/software/vmd1.9.3/local/bin:$PATH
export PATH=$PATH:/home/jing/software/packmol-18.169
export PATH=$PATH:/home/jing/software/qtgrace_v026_src/bin
export LD_LIBRARY_PATH=/home/jing/software/ffmpeg-master-latest-linux64-gpl-shared/bin/
export PATH=/home/jing/software/ffmpeg-master-latest-linux64-gpl-shared/bin/:$PATH

export OMP_NUM_THREADS=8
export MKL_NUM_THREADS=8
export OMP_STACKSIZE=1000M
ulimit -s unlimited
alias wfn='/home/jing/software/Multiwfn/Multiwfn'
alias WFN='/home/jing/software/Multiwfn/Multiwfn'
export PATH=$PATH:/home/jing/software/notepadnext

我安装CP2K的~/install/setup的内容在附件中，我也没看出什么问题 setup (34.22 KB, 下载次数 Times of downloads: 2)

2026-7-8 11:04 上传 Uploaded

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UW_0728.

牧生 发表于 2026-7-8 11:04
再次请教一下两位老师，我格式化了硬盘，重装了rockylinux9.8，以全新的系统安装了CP2K，也安装了gmx，昨天 ...

你bash里这一行：

1. export LD_LIBRARY_PATH=/home/jing/software/ffmpeg-master-latest-linux64-gpl-shared/bin/

复制代码

没有加$LD_LIBRARY_PATH，所以整个LD_LIBRARY_PATH都被重置了。也就是说，前面设好的“export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/jing/software/cp2k-2026.1/exe/lib64”环境变量被后面这句给清掉了

fupengfei

建议不要在bashrc设置，可以写一个提交任务的脚本，在每次交任务前export所有依赖库，包括openmpi