{"id":608,"date":"2022-04-04T23:07:21","date_gmt":"2022-04-04T15:07:21","guid":{"rendered":"https:\/\/rayray.moe\/?p=608"},"modified":"2026-02-21T19:12:20","modified_gmt":"2026-02-21T11:12:20","slug":"%e4%bd%bf%e7%94%a8-docker-%e5%ae%89%e8%a3%85-cp2k","status":"publish","type":"post","link":"https:\/\/rayray.moe\/?p=608","title":{"rendered":"\u4f7f\u7528 Docker \u5b89\u88c5 CP2K"},"content":{"rendered":"<p>@tkaray<\/p>\n<p>\u53c2\u8003\u6587\u7ae0:<\/p>\n<ol>\n<li>\n<p><a href=\"http:\/\/bbs.keinsci.com\/thread-25773-1-1.html\">docker-singularity\u65b9\u6cd5\u5b89\u88c5\u53ef\u968f\u610f\u79fb\u690d\u7684cp2k<\/a><\/p>\n<\/li>\n<li>\n<p><a href=\"https:\/\/docs.docker.com\/engine\/install\/centos\/\">Install Docker Engine on CentOS<\/a><\/p>\n<\/li>\n<\/ol>\n<p>\u6ce8: \u672c\u6587\u53ea\u9488\u5bf9 Linux \u548c macOS, \u6ce8\u610f\u628a\u6587\u4ef6\u5939\/\u5185\u6838\u6570\u6216\u5176\u5b83\u9700\u8981\u7279\u5316\u7684\u5185\u5bb9\u6839\u636e\u5b9e\u9645\u60c5\u51b5\u8fdb\u884c\u4fee\u6539. Windows \u53ef\u4ee5\u7a0d\u5fae\u53c2\u8003. \u4e0d\u8fc7\u771f\u7684\u5de5\u4f5c\u673a\u8fd8\u662f\u5f04\u4e2a\u6b63\u7ecf\u7684 Linux \u7cfb\u7edf\u5427.<\/p>\n<p>\u770b\u5230\u4e86\u4ee5\u4e0a\u7684\u7b2c\u4e00\u7bc7\u6587\u7ae0, \u6211\u52a8\u5fc3\u4e86. CP2K \u7684\u5b89\u88c5\u8650\u6211\u5343\u767e\u904d, \u603b\u8ba1\u7b97\u8d77\u6765\u81f3\u5c11\u6298\u817e\u4e86 3 \u5468\u4ee5\u4e0a (2021 \u5e74), \u867d\u7136\u8ba1\u7b97\u901f\u5ea6\u8fd8\u662f\u5bf9\u5f97\u8d77\u6298\u817e\u7684\u65f6\u95f4\u7684, \u4f46\u662f\u6ca1\u60f3\u5230\u8fd8\u53ef\u4ee5\u5feb\u7684\u591a\u5f97\u591a! \u7136\u800c\u53ef\u80fd\u662f\u56e0\u4e3a RHEL 8.4 \u7684\u95ee\u9898 (\u6709\u4e9b\u4eba\u4e5f\u9047\u5230\u4e86\u8fd9\u4e2a\u95ee\u9898), \u4f7f\u7528\u8fd9\u79cd\u65b9\u6cd5\u5b89\u88c5 Singularity \u65e0\u6cd5\u8bfb\u53d6\u6587\u4ef6. \u53ea\u6709\u89e3\u538b\u540e\u624d\u80fd\u6b63\u5e38\u8bfb\u53d6, \u56e0\u6b64\u6211\u9009\u62e9\u4e86\u7528 Docker \u4ece\u5934\u88c5\u5230\u5c3e\u7684\u529e\u6cd5, \u6210\u529f\u5728 macOS Big Sur \u548c RHEL 8.4 \u4e0a\u5b89\u88c5 Docker \u7248\u672c\u7684 CP2K. \u7136\u800c\u56e0\u4e3a\u662f Docker, \u53ea\u80fd\u5728\u81ea\u5df1\u7535\u8111\u4e0a\u4f7f\u7528\u4e86. \u4ee5\u4e0b\u662f\u65b9\u6cd5:<\/p>\n<h2><a id=\"1%E5%AE%89%E8%A3%85-docker\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>1. \u5b89\u88c5 Docker<\/h2>\n<p>macOS \u548c Windows \u4e0a\u76f4\u63a5\u4e0b\u8f7d\u5373\u53ef. \u6ce8\u610f Windows \u9700\u8981\u5f00\u542f HyperV.<\/p>\n<p>Linux \u4e0b\u7684\u5b89\u88c5\u53c2\u7167 <a href=\"https:\/\/docs.docker.com\/engine\/install\/centos\/\">Install Docker Engine on CentOS<\/a>. \u9700\u8981\u4f7f\u7528 root \u6743\u9650.<\/p>\n<h3><a id=\"1-1%E5%8D%B8%E8%BD%BD%E5%B7%B2%E6%9C%89%E7%89%88%E6%9C%AC\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>1.1 \u5378\u8f7d\u5df2\u6709\u7248\u672c:<\/h3>\n<pre><code class=\"language-bash\">sudo yum remove docker \\\n                docker-client \\\n                docker-client-latest \\\n                docker-common \\\n                docker-latest \\\n                docker-latest-logrotate \\\n                docker-logrotate \\\n                docker-engine\n<\/code><\/pre>\n<h3><a id=\"1-2%E6%B7%BB%E5%8A%A0-docker%E4%BB%93%E5%BA%93\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>1.2 \u6dfb\u52a0 Docker \u4ed3\u5e93:<\/h3>\n<p>\u6211\u4eec\u4e00\u822c\u4f7f\u7528\u7684\u662f Stable \u7248\u672c.<\/p>\n<pre><code class=\"language-bash\">sudo yum install -y yum-utils\n\nsudo yum-config-manager \\\n    --add-repo \\\n    https:\/\/download.docker.com\/linux\/centos\/docker-ce.repo\n<\/code><\/pre>\n<h3><a id=\"1-3%E5%AE%89%E8%A3%85-docker\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>1.3 \u5b89\u88c5 Docker<\/h3>\n<pre><code class=\"language-bash\">sudo yum install docker-ce docker-ce-cli containerd.io\n<\/code><\/pre>\n<p>GPG key \u503c\u4e3a <strong>060A 61C5 1B55 8A7F 742B 77AA C52F EB6B 621E 9F35<\/strong>.<\/p>\n<h3><a id=\"1-4%E5%90%AF%E5%8A%A8-docker%E6%9C%8D%E5%8A%A1\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>1.4 \u542f\u52a8 Docker \u670d\u52a1<\/h3>\n<p>Linux \u9700\u8981\u8fd9\u4e00\u6b65, macOS \u76f4\u63a5\u542f\u52a8 Docker App \u5c31\u884c.<\/p>\n<pre><code class=\"language-bash\"># \u542f\u52a8 Docker \u670d\u52a1\nsystemctl enable docker\n# \u8bbe\u7f6e\u5f00\u673a\u81ea\u542f\u52a8\nsystemctl start docker\n<\/code><\/pre>\n<h2><a id=\"2-docker%E5%9C%A8-linux%E7%9A%84%E7%AE%80%E8%A6%81%E4%BD%BF%E7%94%A8%E6%96%B9%E6%B3%95\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>2. Docker \u5728 Linux \u7684\u7b80\u8981\u4f7f\u7528\u65b9\u6cd5<\/h2>\n<p>\u7531\u4e8e\u6211\u4eec\u53ea\u662f\u4f7f\u7528 Docker, \u56e0\u6b64\u4e00\u4e9b\u4e0d\u91cd\u8981\u7684\u6982\u5ff5\u5c31\u5ffd\u7565\u6389.<\/p>\n<p>\u955c\u50cf (Image): \u4e00\u4e2a\u6216\u591a\u4e2a\u53ea\u8bfb\u955c\u50cf\u5c42\u53e0\u52a0\u83b7\u5f97\u7684\u6587\u4ef6\u7cfb\u7edf. \u5728\u7f51\u4e0a\u62c9\u53d6\u4e0b\u6765\u7684\u90fd\u662f\u955c\u50cf.<\/p>\n<p>\u5bb9\u5668 (Container): \u4e00\u4e2a\u8bfb\u5199\u5c42 + \u955c\u50cf, \u6211\u4eec\u6240\u505a\u7684\u66f4\u6539\u90fd\u4f1a\u4fdd\u5b58\u5230\u8bfb\u5199\u5c42\u4e2d.<\/p>\n<p>\u8fd0\u884c\u6001\u5bb9\u5668 (Running Container): \u5e26\u6709\u9694\u79bb\u7684\u8fdb\u7a0b\u7a7a\u95f4\u4e0e\u5176\u4e2d\u7684\u8fdb\u7a0b + \u5bb9\u5668. \u53ef\u4ee5\u53d1\u73b0, \u60f3\u8981\u5728 Docker \u4e2d\u8fd0\u884c\u4e00\u4e2a\u8fdb\u7a0b, \u9700\u8981\u5148\u505a\/\u4e0b\u8f7d\u955c\u50cf (build \/ pull), \u521d\u59cb\u5316\u5bb9\u5668 (run), \u7136\u540e\u8fd0\u884c\u5b83 (start), \u6700\u540e\u8fde\u8fdb\u53bb (exec).<\/p>\n<p>Docker \u5728 Windows \u548c macOS \u4e0b\u5747\u6709 GUI, \u53ef\u4ee5\u76f4\u63a5\u4f7f\u7528\u56fe\u5f62\u5316\u8bbe\u7f6e\u8fdb\u884c\u64cd\u4f5c. Linux \u4e2d\u7a0d\u5fae\u9ebb\u70e6\u4e00\u70b9, \u9700\u8981\u4f7f\u7528\u547d\u4ee4, \u800c\u547d\u4ee4\u7684\u5185\u5bb9\u5c31\u662f <strong>docker<\/strong> \u52a0\u4e0a\u4e00\u6bb5\u8bb2\u7684\u51e0\u4e2a\u6307\u4ee4. \u5f53\u7b2c\u4e00\u6b21\u5b89\u88c5\u65f6, \u6211\u4eec\u9700\u8981\u8d70\u5b8c\u5168\u90e8\u6d41\u7a0b, \u4f46\u4e4b\u540e\u7684\u542f\u52a8\u90fd\u53ea\u9700\u8981\u8fd0\u884c\/\u8fde\u8fdb\u53bb\u4e86. \u4e0d\u8fc7\u5982\u679c\u60f3\u8981\u548c\u4e3b\u673a\u5171\u4eab\u6587\u4ef6\u5939, \u7b2c\u4e00\u6b21\u5982\u679c\u6ca1\u6709\u8f93\u5165\u5171\u4eab\u547d\u4ee4, \u90a3\u5c31\u9700\u8981\u518d\u521d\u59cb\u5316\u4e00\u6b21\u4e86.<\/p>\n<h2><a id=\"3%E5%AE%89%E8%A3%85-cp2k\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>3. \u5b89\u88c5 CP2K<\/h2>\n<p>\u6b64\u5904\u4e3b\u8981\u53c2\u8003 <a href=\"http:\/\/bbs.keinsci.com\/thread-25773-1-1.html\">docker-singularity\u65b9\u6cd5\u5b89\u88c5\u53ef\u968f\u610f\u79fb\u690d\u7684cp2k<\/a>. \u6240\u6709\u5728 Singularity \u4e2d\u7684\u64cd\u4f5c\u5747\u632a\u5230\u4e86 Docker \u4e2d\u8fdb\u884c.<\/p>\n<h3><a id=\"3-1%E4%B8%8B%E8%BD%BD-cp2k-release\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>3.1 \u4e0b\u8f7d CP2K Release<\/h3>\n<p>\u94fe\u63a5: <a href=\"https:\/\/github.com\/cp2k\/cp2k\/releases\">CP2K Releases<\/a><\/p>\n<p>\u8bf7\u6ce8\u610f, \u7531\u4e8e CP2K \u6587\u4ef6\u4e2d\u8fd8\u542b\u6709\u4e00\u4e9b\u652f\u6301\u5305, \u6240\u4ee5\u5728 GitHub \u4e3b\u9875\u4e2d<strong>\u4e0d\u8981<\/strong>\u70b9 Download zip \u6216\u8005 \u4e0b\u8f7d source code (zip \/ tar.gz) \u7684\u6253\u5305\u6587\u4ef6, \u800c\u8981\u4e0b\u8f7d <strong>cp2k-${VERSION}.tar.bz2<\/strong> \u6587\u4ef6, \u5426\u5219\u5728\u5b89\u88c5\u672c\u4f53\u65f6\u4f1a\u62a5\u9519. \u4e0d\u8fc7\u4e0d\u9700\u8981\u4ece\u5934\u91cd\u6765, \u518d\u4e0b\u4e00\u6b21\u5b8c\u6574\u6253\u5305\u5c31\u597d\u4e86.<\/p>\n<h3><a id=\"3-2%E9%85%8D%E7%BD%AE%E9%95%9C%E5%83%8F%E8%A3%85%E6%94%AF%E6%8C%81%E8%BD%AF%E4%BB%B6\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>3.2 \u914d\u7f6e\u955c\u50cf, \u88c5\u652f\u6301\u8f6f\u4ef6<\/h3>\n<p>\u60f3\u529e\u6cd5\u89e3\u538b\u4e86\u5305, \u7136\u540e\u5f00\u88c5 (\u53ef\u4ee5\u7528\u6c38\u8fdc\u90fd\u8bb0\u4e0d\u4f4f\u53c2\u6570\u7684 tar \u547d\u4ee4 orzzz). \u6ce8\u610f! \u4e00\u5b9a\u8981\u5199\u6700\u540e\u7684<strong>\u70b9.<\/strong>. \u8fd9\u6b65\u5728 macOS \u4e2d\u4e5f\u8981\u8fdb\u884c, \u5148\u542f\u52a8 Docker App, \u7136\u540e\u6267\u884c\u540e\u7eed\u547d\u4ee4. Linux \u4e0b\u5219\u662f\u7d27\u63a5\u4ee5\u4e0a\u6b65\u9aa4\u76f4\u63a5\u5f00\u59cb.<\/p>\n<pre><code class=\"language-bash\">tar jxf cp2k-9.1.tar.bz2\ndocker build -t cp2k\/toolchain .\n<\/code><\/pre>\n<p>\u7f51\u7edc\u4e0d\u597d\u53ef\u4ee5\u60f3\u60f3\u529e\u6cd5\u8ba9\u5b83\u597d\u70b9. \u6216\u8005\u6362\u4e2a\u6e05\u6668\u64cd\u4f5c. \u4e2d\u9014\u4e2d\u65ad\u4e86\u53ef\u4ee5\u91cd\u65b0\u8fd0\u884c build \u547d\u4ee4, \u955c\u50cf\u4f1a\u63a5\u7740\u4e4b\u524d\u7684\u8fdb\u5ea6\u7ee7\u7eed. \u53ef\u4ee5\u53d1\u73b0\u76ee\u524d\u955c\u50cf\u4e2d\u4f7f\u7528\u7684\u7cfb\u7edf\u662f Ubuntu 20.04 LTS.<\/p>\n<p>\u88c5\u5b8c\u540e\u4f1a\u7ed9\u4e00\u6bb5\u632f\u594b\u4eba\u5fc3\u7684\u8f93\u51fa, \u4ee5\u524d\u6bcf\u6b21\u624b\u52a8\u88c5\u5230\u8fd9\u91cc\u90fd\u5f88\u5f00\u5fc3 (\u867d\u7136\u53ea\u5b8c\u6210\u4e86\u4e00\u534a):<\/p>\n<pre><code class=\"language-bash\"># \u56e0\u4e3a\u6ca1\u6709\u8bb0\u5f55\u5f53\u65f6\u7684\u8f93\u51fa, \u56fe\u7701\u4e8b\u76f4\u63a5\u590d\u5236\u4e86\u4e0a\u9762\u5e16\u5b50\u7684\u8f93\u51fa\n========================== usage =========================\nDone!\nNow copy:\n  cp \/opt\/cp2k-toolchain\/install\/arch\/* to the cp2k\/arch\/ directory\nTo use the installed tools and libraries and cp2k version\ncompiled with it you will first need to execute at the prompt:\n  source \/opt\/cp2k-toolchain\/install\/setup\nTo build CP2K you should change directory:\n  cd cp2k\/\n  make -j 48 ARCH=local VERSION=&quot;ssmp sdbg psmp pdbg&quot;\n\narch files for GPU enabled CUDA versions are named &quot;local_cuda.*&quot;\narch files for coverage versions are named &quot;local_coverage.*&quot;\n\nNote that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers.\nIt is possible to use the provided CP2K arch files as guidance.\nRemoving intermediate container 68b68474d16a\n ---&gt; 68e78acf2465\nSuccessfully built 68e78acf2465\nSuccessfully tagged cp2k\/toolchain:latest\n<\/code><\/pre>\n<h3><a id=\"3-3%E8%BF%90%E8%A1%8C%E9%95%9C%E5%83%8F%E8%A3%85-cp2k%E6%9C%AC%E4%BD%93\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>3.3 \u8fd0\u884c\u955c\u50cf, \u88c5 CP2K \u672c\u4f53<\/h3>\n<p>\u73b0\u5728\u5df2\u7ecf\u505a\u597d\u4e86\u955c\u50cf, \u6211\u4eec\u9700\u8981\u8fd0\u884c\u5b83. \u5728 macOS \u7b2c\u4e00\u6b21\u8bbe\u7f6e\u65f6\u5efa\u8bae\u4f7f\u7528\u548c Linux \u540c\u6837\u7684\u529e\u6cd5\u4ee5\u5171\u4eab\u6587\u4ef6\u5939, \u4e4b\u540e\u5747\u53ef\u4ee5\u901a\u8fc7 Docker App \u5feb\u901f\u8fd0\u884c. \u4f7f\u7528\u4ee5\u4e0b\u547d\u4ee4\u770b\u770b\u73b0\u5728\u7684\u955c\u50cf\u540d\u5b57:<\/p>\n<pre><code class=\"language-bash\">docker image ls\n<\/code><\/pre>\n<p>\u7a0b\u5e8f\u4f1a\u8f93\u51fa\u76ee\u524d\u5df2\u7ecf\u5b89\u88c5\u7684\u955c\u50cf ID:<\/p>\n<pre><code class=\"language-bash\">REPOSITORY             TAG       IMAGE ID       CREATED        SIZE\ncp2k\/toolchain         latest    26c3581ed7f6   3 weeks ago    6.5GB\n<\/code><\/pre>\n<p>\u73b0\u5728\u8fd0\u884c\u8fd9\u4e2a\u53eb 26c3581ed7f6 \u7684\u955c\u50cf, \u7b49\u7b49! \u8fd8\u9700\u8981\u5171\u4eab\u4e00\u4e2a\u6587\u4ef6\u5939. \u6211\u4eec\u5728\u5bbf\u4e3b\u7cfb\u7edf\u4e2d\u521b\u5efa\u4e00\u4e2a\u5171\u4eab\u6587\u4ef6\u5939, \u7136\u540e\u5728\u8fd0\u884c\u65f6\u628a\u5b83\u63d0\u4ea4\u8fdb\u6765 (\u8fd9\u91cc\u4e0d\u6307\u5b9a\u5bb9\u5668\u7684\u540d\u5b57\u597d\u50cf\u4e5f\u4e0d\u4f1a\u51fa\u95ee\u9898):<\/p>\n<pre><code class=\"language-bash\">docker run -t -i -v \u4e3b\u673a\u6587\u4ef6\u5939\u8def\u5f84:\u5bb9\u5668\u6587\u4ef6\u5939\u8def\u5f84 --name anyname bash\n<\/code><\/pre>\n<p>\u7b2c\u4e00\u6b21\u521b\u5efa\u5e76\u8fd0\u884c\u540e, \u6211\u4eec\u4e4b\u540e\u6bcf\u6b21\u9700\u8981\u8fd0\u884c\u65f6, \u5c31\u53ef\u4ee5\u4f7f\u7528\u4ee5\u4e0b\u547d\u4ee4\u67e5\u770b\u5bb9\u5668\u540d\u79f0, \u548c\u8fd0\u884c\u5bb9\u5668\u4e86 (macOS \u53ef\u4ee5\u76f4\u63a5\u4f7f\u7528 Docker App \u7684 Dashboard &#8211; Containers \/ Apps \u8fd0\u884c, \u7136\u540e\u6253\u5f00 CLI, \u5f53\u7136\u4ee5\u4e0b\u547d\u4ee4\u4e5f\u751f\u6548):<\/p>\n<pre><code class=\"language-bash\">docker ps -a\ndocker start anyname\ndocker exec -it anyname \/bin\/bash\n<\/code><\/pre>\n<p>\u5f53\u770b\u5230 Linux \u7684\u547d\u4ee4\u63d0\u793a\u7b26\u53d1\u751f\u53d8\u5316\u65f6, \u6211\u4eec\u5c31\u8fdb\u5165\u4e86\u5bb9\u5668~<\/p>\n<p>\u73b0\u5728\u628a CP2K \u7684\u538b\u7f29\u5305\u901a\u8fc7\u5171\u4eab\u6587\u4ef6\u5939\u585e\u8fdb\u5bb9\u5668\u4e2d, \u7136\u540e\u5728\u5185\u90e8\u89e3\u538b\u590d\u5236\u5230 <strong>\/opt<\/strong> \u6587\u4ef6\u5939,\u548c toolchain \u6587\u4ef6\u5939\u505a\u4e2a\u4f34. \u73b0\u5728\u7ec8\u4e8e\u53ef\u4ee5\u6267\u884c\u4e0a\u9762\u90a3\u4e00\u6bb5\u8bdd\u4e2d\u5199\u7684\u6307\u4ee4\u4e86:<\/p>\n<pre><code class=\"language-bash\">cp \/opt\/cp2k-toolchain\/install\/arch\/* to the \/opt\/cp2k-9.1\/arch\/\nsource \/opt\/cp2k-toolchain\/install\/setup\ncd cp2k-9.1\/\nmake -j 8 ARCH=local VERSION=&quot;psmp&quot;\n<\/code><\/pre>\n<p>\u9759\u5019\u4f73\u97f3~\u7136\u540e\u5927\u529f\u544a\u6210! \u53ef\u80fd\u8fd9\u65f6\u5019\u624d\u4f1a\u53d1\u73b0\u5c45\u7136\u6ca1\u6709 vim \u7528&#8230;.\u7ed9\u7cfb\u7edf\u5347\u7ea7\u5e76\u5b89\u88c5\u4e00\u4e0b\u5427<\/p>\n<pre><code class=\"language-bash\">apt-get update\napt-get upgrade\napt-get install -y vim\n<\/code><\/pre>\n<p>\u73b0\u5728\u8981\u5728 ~\/.bashrc \u4e2d\u6dfb\u52a0 CP2K \u6240\u9700\u7684\u4ee5\u4e0b\u73af\u5883\u53d8\u91cf:<\/p>\n<pre><code class=\"language-bash\">source \/opt\/cp2k-toolchain\/install\/setup\nexport PATH=$PATH:\/opt\/cp2k-9.1\/exe\/local\n<\/code><\/pre>\n<h2><a id=\"4%E5%85%B3%E4%BA%8E%E8%BF%90%E8%A1%8C\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>4. \u5173\u4e8e\u8fd0\u884c<\/h2>\n<p>\u9000\u51fa\u540e\u91cd\u65b0\u8fd0\u884c\u5bb9\u5668\u53c2\u7167\u4ee5\u4e0a\u65b9\u6cd5:<\/p>\n<pre><code class=\"language-bash\">docker ps -a\ndocker start anyname\ndocker exec -it anyname \/bin\/bash\n<\/code><\/pre>\n<p>\u5982\u679c\u5728\u8fd0\u884c\u65f6\u4e0d\u9700\u8981 OpenMP \u5e76\u884c, \u8bf7\u4f7f\u7528<\/p>\n<pre><code class=\"language-bash\">mpirun -np 8 cp2k.popt -i xxx.inp -o xxx.out\n<\/code><\/pre>\n<p>\u5982\u679c\u9700\u8981\u4f7f\u7528 OpenMP \u5e76\u884c, \u8bf7\u5728\u4f7f\u7528\u524d\u6307\u5b9a OMP_NUM_THREADS<\/p>\n<pre><code class=\"language-bash\">export $OMP_NUM_THREADS=n\nmpirun -np 8 cp2k.psmp -i xxx.inp -o xxx.out\n<\/code><\/pre>\n","protected":false},"excerpt":{"rendered":"<p>@tkaray \u53c2\u8003\u6587\u7ae0: docker-singularity\u65b9\u6cd5\u5b89 &hellip;<\/p>\n","protected":false},"author":1,"featured_media":611,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[30],"tags":[35],"class_list":["post-608","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-notes","tag-35"],"_links":{"self":[{"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/posts\/608","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=608"}],"version-history":[{"count":6,"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/posts\/608\/revisions"}],"predecessor-version":[{"id":626,"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/posts\/608\/revisions\/626"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/media\/611"}],"wp:attachment":[{"href":"https:\/\/rayray.moe\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=608"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=608"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=608"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}