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标题: chemsh-py-2025.3无法安装 cp2k2026.1 提示需要libcp2k.a [打印本页]
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Author: naxiangzi    时间: 2026-3-24 17:30
标题: chemsh-py-2025.3无法安装 cp2k2026.1 提示需要libcp2k.a
本帖最后由 naxiangzi 于 2026-3-24 17:37 编辑

Py-ChemShell 25.03 无法编译 cp2k-2026.1，无法登录 gitlab.com 提示 我们的账户已被封禁。如果您认为这是错误，请联系您的 GitLab 管理员。无法提交兼容问题。
所以来这里请教大佬。
cp2k-2026.1 已经编译好。不知是什么原因。编译 chemsh编译是无法使用 源目录或安装目录 cp2k-2026.1 都会出错，想要使用新版本，不知要怎么解决
环境： ubuntu server 24.04.04 + openmpi-5.0.10 + cpu 8488C,
源代码目录： /data/software,
安装目录： /data/usr

/data/usr/hdf5-2.1.0 和  /data/usr/cp2k-2026.1 都是单独编译的安装目录
  1. ../setup \
  2.     --platform ubuntu \
  3.     --mpi openmpi \
  4.     --mpi_lib_path /data/usr/openmpi-5.0.10/lib \
  5.     --mpi_include_path /data/usr/openmpi-5.0.10/include \
  6.     --fc /data/usr/openmpi-5.0.10/bin/mpifort \
  7.     --cc /data/usr/openmpi-5.0.10/bin/mpicc \
  8.     --cpc /data/usr/openmpi-5.0.10/bin/mpic++ \
  9.     --fflags "-march=sapphirerapids -O3 -ffast-math -cpp" \
  10.     --cflags "-march=sapphirerapids -O3 -ffast-math" \
  11.     --ldflags "-L/data/usr/openblas-0.3.31/lib -lopenblas -lpthread -L/data/usr/spglib-2.7.0/lib -lsymspg -L/data/usr/hdf5-2.1.0/lib -lhdf5 -L/data/usr/ga-5.9.2/lib -lga" \
  12.     --fftw /data/usr/fftw-3.3.10 \
  13.     --fftw_include_dir /data/usr/fftw-3.3.10/include \
  14.     --fftw_link_flags "-L/data/usr/fftw-3.3.10/lib -lfftw3_mpi -lfftw3" \
  15.     --cp2k /data/<font color="#ff0000">software</font>/cp2k-2026.1 \  # 或使用 /data/<font color="#ff00ff">usr</font>/cp2k-2026.1
  16.     --nwchem /data/software/nwchem-7.3.1 \
  17.     --gulp /data/software/gulp-6.4 \
  18.     --ga-armci-network MPI-TS \
  19.     --scalapack /data/usr/scalapack-2.2.2/lib \
  20.     --scalapack_flags "-L/data/usr/scalapack-2.2.2/lib -lscalapack -L/data/usr/openblas-0.3.31/lib -lopenblas" \
  21.     -j $(nproc)
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  2. f951: Warning: Nonexistent include directory ‘/data/usr/hdf5/lib/../include’ [-Wmissing-include-dirs]
  3. [ 63%] Building C object app/CMakeFiles/chemsh.x.dir/data/software/chemsh-py-25.03/build/gnu/modules/chemsh_consts.c.o
  4. [ 64%] Linking Fortran executable /data/software/chemsh-py-25.03/bin/gnu/chemsh.x
  5. /usr/bin/ld: warning: libhdf5.so.310, needed by /data/software/cp2k-2026.1/lib/chemsh-gnu-mpi/psmp/libcp2k.a, not found (try using -rpath or -rpath-link)
  6. /usr/bin/ld: warning: libimf.so, needed by /data/usr/hdf5-2.1.0/lib/libhdf5.so, not found (try using -rpath or -rpath-link)
  7. /usr/bin/ld: warning: libsvml.so, needed by /data/usr/hdf5-2.1.0/lib/libhdf5.so, not found (try using -rpath or -rpath-link)
  8. /usr/bin/ld: warning: libirng.so, needed by /data/usr/hdf5-2.1.0/lib/libhdf5.so, not found (try using -rpath or -rpath-link)
  9. /usr/bin/ld: warning: libintlc.so.5, needed by /data/usr/hdf5-2.1.0/lib/libhdf5.so, not found (try using -rpath or -rpath-link)
  10. /usr/bin/ld: /data/usr/hdf5-2.1.0/lib/libhdf5.so: undefined reference to `_intel_fast_memset'
  11. /usr/bin/ld: /data/usr/hdf5-2.1.0/lib/libhdf5.so: undefined reference to `_intel_fast_memcpy'
  12. collect2: error: ld returned 1 exit status
  13. make[2]: *** [app/CMakeFiles/chemsh.x.dir/build.make:193: /data/software/chemsh-py-25.03/bin/gnu/chemsh.x] Error 1
  14. make[1]: *** [CMakeFiles/Makefile2:614: app/CMakeFiles/chemsh.x.dir/all] Error 2
  15. make: *** [Makefile:91: all] Error 2
  16. Traceback (most recent call last):
  17.   File "/data/software/chemsh-py-25.03/build/../setup", line 1344, in <module>
  18.     main()
  19.   File "/data/software/chemsh-py-25.03/build/../setup", line 1332, in main
  20.     subprocess.run('make',
  21.   File "/usr/lib/python3.12/subprocess.py", line 571, in run
  22.     raise CalledProcessError(retcode, process.args,
  23. subprocess.CalledProcessError: Command 'make' returned non-zero exit status 2.
  24. lsfadmin@cn05:/data/software/chemsh-py-25.03/build$
  25. lsfadmin@cn05:/data/software/chemsh-py-25.03/build$
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使用自动安装，却无法下载低版本，当然最好能用高版本的
  1.     [ 19%] Performing download step (git clone) for 'cp2k-2024.2'
  2. Cloning into 'cp2k-2024.2'...
  3. error: RPC failed; curl 56 Recv failure: Connection reset by peer
  4. error: 2725 bytes of body are still expected
  5. fetch-pack: unexpected disconnect while reading sideband packet
  6. fatal: early EOF
  7. fatal: fetch-pack: invalid index-pack output
  8. Cloning into 'cp2k-2024.2'...
  9. error: RPC failed; curl 56 Recv failure: Connection reset by peer
  10. error: 7678 bytes of body are still expected
  11. fetch-pack: unexpected disconnect while reading sideband packet
  12. fatal: early EOF
  13. fatal: fetch-pack: invalid index-pack output
  14. Cloning into 'cp2k-2024.2'...
  15. fatal: unable to access 'https://github.com/cp2k/cp2k.git/': GnuTLS recv error (-110): The TLS connection was non-properly terminated.
  16. -- Had to git clone more than once: 3 times.
  17. CMake Error at /data/software/chemsh-py-25.03/chemsh/interfaces/cp2k/gnu/tmp/cp2k-2024.2-gitclone.cmake:39 (message):
  18.   Failed to clone repository: 'https://github.com/cp2k/cp2k.git'


  21. make[2]: *** [interfaces/cp2k/CMakeFiles/cp2k-2024.2.dir/build.make:98: interfaces/cp2k/gnu/stamp/cp2k-2024.2-download] Error 1
  22. make[1]: *** [CMakeFiles/Makefile2:775: interfaces/cp2k/CMakeFiles/cp2k-2024.2.dir/all] Error 2
  23. make: *** [Makefile:91: all] Error 2
  24. Traceback (most recent call last):
  25.   File "/data/software/chemsh-py-25.03/build/../setup", line 1344, in <module>
  26.     main()
  27.   File "/data/software/chemsh-py-25.03/build/../setup", line 1332, in main
  28.     subprocess.run('make',
  29.   File "/usr/lib/python3.12/subprocess.py", line 571, in run
  30.     raise CalledProcessError(retcode, process.args,
  31. subprocess.CalledProcessError: Command 'make' returned non-zero exit status 2.
  32. lsfadmin@cn05:/data/software/chemsh-py-25.03/build$
  33. lsfadmin@cn05:/data/software/chemsh-py-25.03/build$ ping github.com
  34. PING github.com (20.205.243.166) 56(84) bytes of data.
  35. 64 bytes from 20.205.243.166: icmp_seq=1 ttl=102 time=104 ms
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