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Linux系统编译CP2K

  • 2026-06-28 09:36:35
Linux系统编译CP2K
编译系统为Ubuntu22.04, CP2K为最新版2026.1
通过gcc和gfortran进行编译，机子已经安装了VASP，编译前先将
~/.bashrc中编译VASP的编译器注释掉
通过toolchain文件夹中的脚本进行安装
./install_cp2k_toolchain.sh --with-openmpi=install --with-plumed=install --with-tblite=install --with-dftd4=install -j32
编译过程中出现报错
sudo apt update

sudo apt install zlib1g-dev libaec-dev

./install_cp2k_toolchain.sh --with-openmpi=install --with-plumed=install --with-tblite=install --with-dftd4=install -j32

安装完成！
以上过程持续20min
接下来编译CP2K,编译过程可参考http://sobereva.com/586
整个过程持续3min
另外，可以在官网下载Vim编辑器检查CP2K输入文件的格式问题
具体操作步骤如下（https://www.cp2k.org/tools:vim）：
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  1. 请求信息 : 2026-07-03 06:25:16 HTTP/2.0 GET : https://f.mffb.com.cn/a/499507.html
  2. 运行时间 : 0.145508s [ 吞吐率：6.87req/s ] 内存消耗：4,496.09kb 文件加载：140
  3. 缓存信息 : 0 reads,0 writes
  4. 会话信息 : SESSION_ID=b1886e4b02068fc574eb0de14e106cc0
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  1. CONNECT:[ UseTime:0.000395s ] mysql:host=127.0.0.1;port=3306;dbname=f_mffb;charset=utf8mb4
  2. SHOW FULL COLUMNS FROM `fenlei` [ RunTime:0.000546s ]
  3. SELECT * FROM `fenlei` WHERE `fid` = 0 [ RunTime:0.000244s ]
  4. SELECT * FROM `fenlei` WHERE `fid` = 63 [ RunTime:0.000266s ]
  5. SHOW FULL COLUMNS FROM `set` [ RunTime:0.000455s ]
  6. SELECT * FROM `set` [ RunTime:0.000231s ]
  7. SHOW FULL COLUMNS FROM `article` [ RunTime:0.000686s ]
  8. SELECT * FROM `article` WHERE `id` = 499507 LIMIT 1 [ RunTime:0.007923s ]
  9. UPDATE `article` SET `lasttime` = 1783031116 WHERE `id` = 499507 [ RunTime:0.003410s ]
  10. SELECT * FROM `fenlei` WHERE `id` = 67 LIMIT 1 [ RunTime:0.000255s ]
  11. SELECT * FROM `article` WHERE `id` < 499507 ORDER BY `id` DESC LIMIT 1 [ RunTime:0.007864s ]
  12. SELECT * FROM `article` WHERE `id` > 499507 ORDER BY `id` ASC LIMIT 1 [ RunTime:0.000532s ]
  13. SELECT * FROM `article` WHERE `id` < 499507 ORDER BY `id` DESC LIMIT 10 [ RunTime:0.001045s ]
  14. SELECT * FROM `article` WHERE `id` < 499507 ORDER BY `id` DESC LIMIT 10,10 [ RunTime:0.043875s ]
  15. SELECT * FROM `article` WHERE `id` < 499507 ORDER BY `id` DESC LIMIT 20,10 [ RunTime:0.008836s ]
0.146979s