{"id":25192,"date":"2025-04-19T11:57:41","date_gmt":"2025-04-19T03:57:41","guid":{"rendered":"https:\/\/www.wsisp.com\/helps\/25192.html"},"modified":"2025-04-19T11:57:41","modified_gmt":"2025-04-19T03:57:41","slug":"ubuntu%e6%9c%8d%e5%8a%a1%e5%99%a8%e5%ae%89%e8%a3%85vasp-6-4-3","status":"publish","type":"post","link":"https:\/\/www.wsisp.com\/helps\/25192.html","title":{"rendered":"ubuntu\u670d\u52a1\u5668\u5b89\u88c5VASP.6.4.3"},"content":{"rendered":"<\/p>\n<h4>ubuntu\u670d\u52a1\u5668\u5b89\u88c5VASP.6.4.3<\/h4>\n<ul>\n<li>1 \u5b89\u88c5Intel OneAPI Base Toolkit\u548cIntel OneAPI HPC Toolkit<\/li>\n<li>\n<ul>\n<li>1.1 \u66f4\u65b0\u5e76\u5b89\u88c5\u73af\u5883\u53d8\u91cf<\/li>\n<li>1.2 \u4e0b\u8f7dIntel OneAPI Base Toolkit\u548cIntel OneAPI HPC Toolkit\u5b89\u88c5\u5305<\/li>\n<li>1.3 \u5b89\u88c5 Intel OneAPI Base Toolkit<\/li>\n<li>1.4 \u5b89\u88c5 Intel OneAPI HPC Toolkit<\/li>\n<li>1.5 \u6dfb\u52a0\u5e76\u6fc0\u6d3b\u73af\u5883\u53d8\u91cf<\/li>\n<\/ul>\n<\/li>\n<li>2. \u5b89\u88c5VASP<\/li>\n<li>\n<ul>\n<li>2.1 \u4e0b\u8f7d vasp.6.4.3 \u5b89\u88c5\u5305<\/li>\n<li>2.2 \u89e3\u538b<\/li>\n<li>2.3 \u8fdb\u5165arch\u6587\u4ef6\u5939&#xff0c;\u590d\u5236&#096;makefile.include.intel&#096;\u81f3\u4e0a\u4e00\u7ea7\u76ee\u5f55&#xff0c;\u5e76\u91cd\u547d\u540d\u4e3a&#096;makefile.include&#096;<\/li>\n<li>2.4 \u4fee\u6539&#096;makefile.include&#096;\u6587\u4ef6<\/li>\n<li>2.5 \u7f16\u8bd1 &#096;make&#096; &#xff08;\u65f6\u95f4\u6bd4\u8f83\u4e45&#xff09;<\/li>\n<li>2.6 \u6dfb\u52a0\u5e76\u6fc0\u6d3b\u73af\u5883\u53d8\u91cf<\/li>\n<\/ul>\n<\/li>\n<li>3. \u6d4b\u8bd5vasp\u5b89\u88c5\u6210\u529f<\/li>\n<\/ul>\n<h2>1 \u5b89\u88c5Intel OneAPI Base Toolkit\u548cIntel OneAPI HPC Toolkit<\/h2>\n<h3>1.1 \u66f4\u65b0\u5e76\u5b89\u88c5\u73af\u5883\u53d8\u91cf<\/h3>\n<p><span class=\"token function\">sudo<\/span> <span class=\"token function\">apt<\/span> update<br \/>\n<span class=\"token function\">sudo<\/span> <span class=\"token function\">apt<\/span> upgrade<br \/>\n<span class=\"token function\">sudo<\/span> <span class=\"token function\">apt<\/span> <span class=\"token function\">install<\/span> build-essential<br \/>\n<span class=\"token function\">sudo<\/span> <span class=\"token function\">apt<\/span> <span class=\"token function\">install<\/span> gfortran<\/p>\n<h3>1.2 \u4e0b\u8f7dIntel OneAPI Base Toolkit\u548cIntel OneAPI HPC Toolkit\u5b89\u88c5\u5305<\/h3>\n<li>\u5728Intel\u5b98\u7f51\u4e0b\u8f7d Intel OneAPI Base Toolkit \u5b89\u88c5\u5305&#xff0c;\u5982\u4e0b\u56fe\u6240\u793a\u3002 <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035736-68031f3064973.png\" alt=\"\u5728\u8fd9\u91cc\u63d2\u5165\u56fe\u7247\u63cf\u8ff0\" \/><\/li>\n<li>\u6309\u7167\u4e0b\u56fe\u6b65\u9aa4\u4e0b\u8f7d Intel OneAPI HPC Toolkit \u5b89\u88c5\u5305\u3002 <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035736-68031f30cc12a.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/> <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035737-68031f3111a4a.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/li>\n<li>\u4e0b\u8f7d\u5b89\u88c5\u5305\u5982\u4e0b\u3002 <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035737-68031f3173d6d.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/li>\n<h3>1.3 \u5b89\u88c5 Intel OneAPI Base Toolkit<\/h3>\n<li>\u5728\u547d\u4ee4\u884c\u8f93\u5165<\/li>\n<p><span class=\"token function\">sh<\/span> intel-oneapi-base-toolkit-2025.0.1.46_offline.sh<\/p>\n<p>\u5f00\u59cb\u5b89\u88c5&#xff01;&#xff01;&#xff01;<\/p>\n<li>\n<p>\u5b89\u88c5\u5230\u8fd9\u4e00\u6b65&#xff0c;\u901a\u8fc7\u5411\u4e0b\u65b9\u5411\u952e\u9009\u62e9\u81ea\u5b9a\u4e49\u5b89\u88c5&#xff0c;\u5982\u4e0b\u56fe\u6240\u793a\u3002 <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035737-68031f3190adb.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/> \u6309\u7a7a\u683c\u786e\u5b9a\u3002<\/p>\n<\/li>\n<li>\n<p>\u901a\u8fc7\u65b9\u5411\u952e\u548c\u7a7a\u683c\u9009\u62e9\u5b89\u88c5 Intel OneAPI Math Kernel Library&#xff0c;\u5982\u4e0b\u56fe\u6240\u793a\u3002 <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035737-68031f31ae4d2.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/> <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035737-68031f31d6113.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/> \u9009\u62e9Next\u3002<\/p>\n<\/li>\n<li>\n<p>\u9009\u62e9\u5b89\u88c5\u4f4d\u7f6e <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035738-68031f320854e.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<\/li>\n<li>\n<p>Next <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035738-68031f322ea6a.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<\/li>\n<li>\n<p>\u5f00\u59cb\u5b89\u88c5 <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035738-68031f3255839.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/> <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035738-68031f327cce8.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<\/li>\n<li>\n<p>Close <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035738-68031f32a44e1.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<\/li>\n<h3>1.4 \u5b89\u88c5 Intel OneAPI HPC Toolkit<\/h3>\n<li>\u5728\u547d\u4ee4\u884c\u8f93\u5165<\/li>\n<p><span class=\"token function\">sh<\/span> intel-oneapi-hpc-toolkit-2025.0.1.47_offline.sh<\/p>\n<p>\u5f00\u59cb\u5b89\u88c5&#xff01;&#xff01;&#xff01;<\/p>\n<li>\n<p>\u5b89\u88c5\u5230\u8fd9\u4e00\u6b65&#xff0c;\u901a\u8fc7\u5411\u4e0b\u65b9\u5411\u952e\u9009\u62e9\u81ea\u5b9a\u4e49\u5b89\u88c5(Accept &amp; customize)&#xff0c;\u5982\u4e0b\u56fe\u6240\u793a\u3002 <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035738-68031f32e23f1.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/> \u6309\u7a7a\u683c\u786e\u5b9a\u3002<\/p>\n<\/li>\n<li>\n<p>\u901a\u8fc7\u65b9\u5411\u952e\u548c\u7a7a\u683c\u9009\u62e9\u5b89\u88c5 Intel MPI Library&#xff1b;Intel OneAPI DCP&#043;&#043;\/C&#043;&#043; Complier&#xff1b;Intel Fortran Complier&#xff0c;\u5982\u4e0b\u56fe\u6240\u793a\u3002 <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035739-68031f331537c.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/> <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035739-68031f333bbaa.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/> <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035739-68031f33629e0.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<\/li>\n<p>\u9009\u62e9Next\u3002<\/p>\n<li>\n<p>\u9009\u62e9\u5b89\u88c5\u4f4d\u7f6e\u3002 <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035739-68031f3389e41.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<\/li>\n<li>\n<p>Next <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035739-68031f33c8b13.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<\/li>\n<li>\n<p>\u5f00\u59cb\u5b89\u88c5 <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035739-68031f33f0418.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<\/li>\n<li>\n<p>Close<\/p>\n<\/li>\n<h3>1.5 \u6dfb\u52a0\u5e76\u6fc0\u6d3b\u73af\u5883\u53d8\u91cf<\/h3>\n<p>\u6253\u5f00 .bashrc\u6587\u4ef6&#xff0c;\u5728\u6700\u4e0b\u9762\u8f93\u5165<\/p>\n<p><span class=\"token comment\"># oneapi<\/span><br \/>\n<span class=\"token builtin class-name\">source<\/span> \/home\/user\/intel\/oneapi\/setvars.sh<\/p>\n<p>\u4fdd\u5b58\u5173\u95ed&#xff08;user\u66ff\u6362\u4e3a\u81ea\u5df1\u7684\u7528\u6237\u540d&#xff09;\u3002\u7136\u540e\u5728\u7ec8\u7aef\u8f93\u5165<\/p>\n<p><span class=\"token builtin class-name\">source<\/span> .bashrc<\/p>\n<p>\u5982\u4e0b\u56fe\u3002 <img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2025\/04\/20250419035740-68031f3423238.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<h2>2. \u5b89\u88c5VASP<\/h2>\n<h3>2.1 \u4e0b\u8f7d vasp.6.4.3 \u5b89\u88c5\u5305<\/h3>\n<p>\u53c2\u8003 \u535a\u5ba2 \u63d0\u53d6\u3002<\/p>\n<h3>2.2 \u89e3\u538b<\/h3>\n<p>\u5c06vasp\u5b89\u88c5\u5305\u4e0a\u4f20\u5230\u670d\u52a1\u5668&#xff0c;\u7136\u540e\u89e3\u538b&#xff01;&#xff01;&#xff01;<\/p>\n<p><span class=\"token function\">tar<\/span> <span class=\"token parameter variable\">-zxvf<\/span> vasp.6.4.3.tgz<\/p>\n<p><img decoding=\"async\" src=\"2025-04-19o5r0nbqqorm.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<h3>2.3 \u8fdb\u5165arch\u6587\u4ef6\u5939&#xff0c;\u590d\u5236makefile.include.intel\u81f3\u4e0a\u4e00\u7ea7\u76ee\u5f55&#xff0c;\u5e76\u91cd\u547d\u540d\u4e3amakefile.include<\/h3>\n<li>\u8fdb\u5165arch\u6587\u4ef6\u5939<\/li>\n<p><span class=\"token builtin class-name\">cd<\/span> vasp.6.4.3\/arch<\/p>\n<li>\u590d\u5236makefile.include.intel\u81f3\u4e0a\u4e00\u7ea7\u76ee\u5f55&#xff0c;\u5e76\u91cd\u547d\u540d\u4e3amakefile.include<\/li>\n<p> <span class=\"token function\">cp<\/span> makefile.include.intel <span class=\"token punctuation\">..<\/span>\/makefile.include<\/p>\n<li>\u8fd4\u56de\u4e0a\u4e00\u7ea7\u76ee\u5f55&#xff0c;\u67e5\u770b\u662f\u5426\u590d\u5236\u6210\u529f\u3002<\/li>\n<p><span class=\"token builtin class-name\">cd<\/span> <span class=\"token punctuation\">..<\/span><br \/>\n<span class=\"token function\">ls<\/span><\/p>\n<p><img decoding=\"async\" src=\"2025-04-19rip4h33x045.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<h3>2.4 \u4fee\u6539makefile.include\u6587\u4ef6<\/h3>\n<p>\u5c06\u539f\u6587\u4ef6\u4e2d\u7684\u4ee5\u4e0b\u56db\u884c\u5185\u5bb9<\/p>\n<p>FC &#061; mpiifort<br \/>\nFCL &#061; mpiifort<br \/>\nCC_LIB &#061; icc<br \/>\nCXX_PARS &#061; icpc<\/p>\n<p>\u4fee\u6539\u4e3a<\/p>\n<p>FC &#061; mpiifx<br \/>\nFCL &#061; mpiifx<br \/>\nCC_LIB &#061; mpiicx<br \/>\nCXX_PARS &#061; icpx<\/p>\n<p><img decoding=\"async\" src=\"2025-04-19zizix4ictod.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<h3>2.5 \u7f16\u8bd1 make &#xff08;\u65f6\u95f4\u6bd4\u8f83\u4e45&#xff09;<\/h3>\n<p>\u7ec8\u7aef\u5728 \/home\/user\/vasp.6.4.3 \u76ee\u5f55\u4e0bmake <img decoding=\"async\" src=\"2025-04-19b4uwlsfo3cb.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<p>\/home\/user\/vasp.6.4.3\/bin\u76ee\u5f55\u51fa\u73b0vasp_gam vasp_ncl vasp_std,\u4ee3\u8868\u5b89\u88c5\u6210\u529f&#xff01;&#xff01;&#xff01;&#xff01;&#xff01;&#xff01;<\/p>\n<p><img decoding=\"async\" src=\"2025-04-19k1v3pzksa1c.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/p>\n<h3>2.6 \u6dfb\u52a0\u5e76\u6fc0\u6d3b\u73af\u5883\u53d8\u91cf<\/h3>\n<p>\u6253\u5f00.bashrc\u6587\u4ef6&#xff0c;\u5728\u6700\u4e0b\u9762\u6dfb\u52a0<\/p>\n<p># vasp.6.4.3<br \/>\nexport PATH&#061;\/home\/user\/vasp.6.4.3\/bin:${PATH}<\/p>\n<p>\u4fdd\u5b58&#xff08;user\u66ff\u6362\u4e3a\u81ea\u5df1\u7684\u7528\u6237\u540d&#xff09;\u9000\u51fa&#xff01;\u7136\u540e\u5728\u547d\u4ee4\u884c\u8f93\u5165<\/p>\n<p><span class=\"token builtin class-name\">source<\/span> .bashrc<\/p>\n<h2>3. \u6d4b\u8bd5vasp\u5b89\u88c5\u6210\u529f<\/h2>\n<li>\u8fdb\u5165vasp\u5b98\u7f51\u4e0b\u8f7d\u6c27\u539f\u5b50\u8ba1\u7b97\u4f8b\u5b50&#xff0c;<img decoding=\"async\" src=\"2025-04-19g1fygbe41ot.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/><\/li>\n<li>\u4e0b\u8f7d\u5185\u5bb9\u89e3\u538b\u4e0a\u4f20\u5230\u670d\u52a1\u5668&#xff0c;\u5728\u7ec8\u7aef\u8fdb\u5165\/molecules-part1\/molecules\/e01_O-DFT&#xff0c;\u8f93\u5165\u547d\u4ee4<\/li>\n<p>mpirun <span class=\"token parameter variable\">-n<\/span> <span class=\"token number\">2<\/span> vasp_std<\/p>\n<li>\u5bf9\u6bd4\u5b98\u7f51\u8ba1\u7b97\u7ed3\u679c<\/li>\n<p>\u5b98\u7f51\u8ba1\u7b97\u7ed3\u679c&#xff1a; <img decoding=\"async\" src=\"2025-04-19irizgf4kap3.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/>\u81ea\u5df1\u7684\u8ba1\u7b97\u7ed3\u679c&#xff1a; <img decoding=\"async\" src=\"2025-04-19vxiihceet14.png\" alt=\"\u8bf7\u6dfb\u52a0\u56fe\u7247\u63cf\u8ff0\" \/> \u4e00\u6837\u8868\u793a\u5b89\u88c5\u6210\u529f&#xff01;&#xff01;&#xff01;&#xff01;&#xff01;&#xff01;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6587\u7ae0\u6d4f\u89c8\u9605\u8bfb1.1k\u6b21\uff0c\u70b9\u8d5e21\u6b21\uff0c\u6536\u85cf21\u6b21\u3002\u672c\u6587\u4ecb\u7ecd\u4e86\u5728ubuntu\u670d\u52a1\u5668\u7cfb\u7edf\u4e0b\u5b89\u88c5vasp\u3002_vasp\u5728\u670d\u52a1\u5668\u5b89\u88c5\u6559\u7a0b<\/p>\n","protected":false},"author":2,"featured_media":25172,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[103,1971,1970,43,1969],"topic":[],"class_list":{"0":"post-25192","1":"post","2":"type-post","3":"status-publish","4":"format-standard","5":"has-post-thumbnail","6":"hentry","7":"category-server","8":"tag-ubuntu","9":"tag-vasp","11":"tag-43","12":"tag-1969"},"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v20.3 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ 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