{"id":3153,"date":"2022-02-10T10:19:10","date_gmt":"2022-02-10T01:19:10","guid":{"rendered":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/?page_id=3153"},"modified":"2023-05-22T14:38:12","modified_gmt":"2023-05-22T05:38:12","slug":"openmx_guide","status":"publish","type":"page","link":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/system\/openmx_guide","title":{"rendered":"OpenMX (Open source package for Material eXplorer)"},"content":{"rendered":"<h2>OpenMX (Open source package for Material eXplorer)<\/h2>\r\n<p><span>OpenMX\uff08Open source package for Material\r\n    eXplorer\uff09\u306f\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\uff08DFT\uff09\u3001\u30ce\u30eb\u30e0\u4fdd\u5b58\u578b\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u304a\u3088\u3073\u64ec\u539f\u5b50\u57fa\u5e95\u95a2\u6570\u3092\u7528\u3044\u3066\u3001\u539f\u5b50\u30ec\u30d9\u30eb\u304b\u3089\u7269\u8cea\u306e\u7b2c\u4e00\u539f\u7406\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u5b9f\u884c\u3059\u308b\u305f\u3081\u306e\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u30fb\u30d1\u30c3\u30b1\u30fc\u30b8\u3067\u3059\u3002<\/span><\/p>\r\n<h3 class=\"mb30\"><span>\u30db\u30fc\u30e0\u30da\u30fc\u30b8<\/span><\/h3>\r\n<p>\u516c\u5f0f\u30da\u30fc\u30b8: <a href=\"http:\/\/www.openmx-square.org\/\" target=\"_blank\" rel=\"noopener\">http:\/\/www.openmx-square.org\/<\/a><br \/>\r\n  MateriApps: <a href=\"https:\/\/ma.issp.u-tokyo.ac.jp\/app\/594\">https:\/\/ma.issp.u-tokyo.ac.jp\/app\/594<\/a><\/p>\r\n<h3 class=\"mb30\"><span>\u30de\u30cb\u30e5\u30a2\u30eb<\/span><\/h3>\r\n<p><a href=\"https:\/\/www.openmx-square.org\/openmx_man3.9jp\/\" target=\"_blank\" rel=\"noopener\">\u30d0\u30fc\u30b8\u30e7\u30f33.9<\/a><\/p>\r\n<h3 class=\"mb30\"><span>\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u6e08\u307f\u30d0\u30fc\u30b8\u30e7\u30f3 (2023-05-22)<\/span><\/h3>\r\n<p>3.9.9<\/p>\r\n<!-- \r\n\r\n<p>3.9.7, 3.9.2, 3.9.0<\/p>\r\n\r\n -->\r\n<!-- \r\n\r\n<p>3.8.4, 3.8.0<\/p>\r\n\r\n -->\r\n<h3 class=\"mb30\"><span>\u7269\u6027\u7814\u30b9\u30d1\u30b3\u30f3\u3067\u306e\u5229\u7528\u65b9\u6cd5(\u30b7\u30b9\u30c6\u30e0B)<\/span><\/h3>\r\n<p>OpenMX\u306e\u30d0\u30a4\u30ca\u30ea<\/p>\r\n<div class=\"hcb_wrap\">\r\n  \r\n\r\n<pre class=\"prism undefined-numbers lang-bash\"\r\n    data-lang=\"Bash\"><code>\/home\/issp\/materiapps\/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5\/openmx\/openmx-3.9.9-1\/bin\/openmx<\/code><\/pre>\r\n<\/div>\r\n<p>VPS\u3068PAO(\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3068\u57fa\u5e95)\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u5834\u6240<\/p>\r\n<div class=\"hcb_wrap\">\r\n  \r\n\r\n<pre class=\"prism undefined-numbers lang-bash\"\r\n    data-lang=\"Bash\"><code>\/home\/issp\/materiapps\/intel\/openmx\/openmx-3.9.9-1\/DFT_DATA19\/<\/code><\/pre>\r\n<\/div>\r\n<p>\u30b7\u30b9\u30c6\u30e0B\u4e0a\u3067\u3053\u306e\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3068\u57fa\u5e95\u3092\u4f7f\u3046\u5834\u5408\u306b\u306f, OpenMX\u306e\u5165\u529b\u30d5\u30a1\u30a4\u30eb\u306b\u4ee5\u4e0b\u306e\u30ad\u30fc\u30ef\u30fc\u30c9\u3092\u52a0\u3048\u3066\u304f\u3060\u3055\u3044.<\/p>\r\n<div class=\"hcb_wrap\">\r\n  \r\n\r\n<pre class=\"prism undefined-numbers lang-bash\"\r\n    data-lang=\"Bash\"><code>data.path \/home\/issp\/materiapps\/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5\/openmx\/openmx-3.9.9-1\/DFT_DATA19\/<\/code><\/pre>\r\n<\/div>\r\n<h4><span>\u30b5\u30f3\u30d7\u30eb\u30b9\u30af\u30ea\u30d7\u30c8\u3068\u5165\u529b\u30d5\u30a1\u30a4\u30eb\u306e\u5834\u6240<\/span><\/h4>\r\n<div class=\"hcb_wrap\">\r\n  \r\n\r\n<pre class=\"prism undefined-numbers lang-bash\" data-lang=\"Bash\"><code>\/home\/issp\/materiapps\/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5\/openmx\/sample_script\/openmx.sh\r\n\r\n\/home\/issp\/materiapps\/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5\/openmx\/openmx-3.9.9-1\/work\/<\/code><\/pre>\r\n<\/div>\r\n<h3 class=\"mb30\"><span>\u5b9f\u884c\u4f8b<\/span><\/h3>\r\n<p>\u30b5\u30f3\u30d7\u30eb\u30b9\u30af\u30ea\u30d7\u30c8\u3068\u5165\u529b\u30d5\u30a1\u30a4\u30eb(\u4e0a\u8a18\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306e\u4e2d\u304b\u3089\u597d\u304d\u306a*.dat\u30d5\u30a1\u30a4\u30eb\u3092\u304a\u9078\u3073\u304f\u3060\u3055\u3044)\u306e\u6e96\u5099<\/p>\r\n<div class=\"hcb_wrap\">\r\n  \r\n\r\n<pre class=\"prism undefined-numbers lang-bash\" data-lang=\"Bash\"><code>$ cp \/home\/issp\/materiapps\/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5\/openmx\/sample_jobscript\/openmx.sh .\r\n\r\n$ cp \/home\/issp\/materiapps\/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5\/openmx\/openmx-3.9.9-1\/work\/Methane.dat .<\/code><\/pre>\r\n<\/div>\r\n<p>Methane.dat\u306b\u4ee5\u4e0b\u3092\u30d5\u30a1\u30a4\u30eb\u306e\u884c\u672b\u306b\u4ed8\u3051\u52a0\u3048\u307e\u3059\u3002<\/p>\r\n<div class=\"hcb_wrap\">\r\n  \r\n\r\n<pre class=\"prism undefined-numbers lang-bash\"\r\n    data-lang=\"Bash\"><code>data.path \/home\/issp\/materiapps\/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5\/openmx\/openmx-3.9.9-1\/DFT_DATA19\/<\/code><\/pre>\r\n<\/div>\r\n<h3 class=\"mb30\"><span>\u30b8\u30e7\u30d6\u306e\u30b5\u30d6\u30df\u30c3\u30c8<\/span><\/h3>\r\n<p>openmx.sh\u306e\u6700\u5f8c\u306e\u884c\u306b\u3042\u308binput.dat\u3092Methane.dat\u306b\u5909\u3048\u305f\u5f8c\u3001\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3057\u307e\u3059\u3002<\/p>\r\n<div class=\"hcb_wrap\">\r\n  \r\n\r\n<pre class=\"prism undefined-numbers lang-bash\" data-lang=\"Bash\"><code>$ sbatch openmx.sh<\/code><\/pre>\r\n<\/div>\r\n<p>\u8a08\u7b97\u304c\u7d42\u4e86\u3059\u308b\u3068\u3001\u5404\u7a2e\u30d5\u30a1\u30a4\u30eb\u304c\u51fa\u529b\u3055\u308c\u307e\u3059(Methane.dat.out\u306a\u3069)\u3002<\/p>\r\n<p>\u30b3\u30f3\u30d1\u30a4\u30eb\u6642\u306b\u7528\u3044\u3089\u308c\u305f\u30aa\u30d7\u30b7\u30e7\u30f3\u7b49\u306f\u4e0b\u8a18\u306e\u30d5\u30a1\u30a4\u30eb\u3092\u53c2\u7167\u3057\u3066\u304f\u3060\u3055\u3044.<\/p>\r\n<div class=\"hcb_wrap\">\r\n  \r\n\r\n<pre class=\"prism undefined-numbers lang-bash\"\r\n    data-lang=\"Bash\"><code>\/home\/issp\/materiapps\/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5\/openmx\/openmx-3.9.9-1.log<\/code><\/pre>\r\n<\/div>\r\n<h3 class=\"mb30\"><span>\u7269\u6027\u7814\u30b9\u30d1\u30b3\u30f3\u3067\u306e\u5229\u7528\u65b9\u6cd5(\u30b7\u30b9\u30c6\u30e0B)<\/span><\/h3>\r\n<p>\u57fa\u672c\u7684\u306b\u306f\u30b7\u30b9\u30c6\u30e0B \u3068\u540c\u3058\u3067\u3059\u304c\u3001\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u540d\u306e<code>oneapi_compiler_classic-2023.0.0--openmpi-4.1.5<\/code>\u306f<code>PrgEnv-intel_8.3.3<\/code>\u306b\u7f6e\u304d\u63db\u3048\u3066\u304f\u3060\u3055\u3044\u3002\u307e\u305f\u3001\u30b8\u30e7\u30d6\u306e\u30b5\u30d6\u30df\u30c3\u30c8\u306b\u306f<code>sbatch<\/code>\u30b3\u30de\u30f3\u30c9\u3067\u306f\u306a\u304f<code>qsub<\/code>\u30b3\u30de\u30f3\u30c9\u3092\u4f7f\u3063\u3066\u304f\u3060\u3055\u3044\u3002<\/p>","protected":false},"excerpt":{"rendered":"OpenMX (Open source package for Material eXplorer) OpenMX\uff08Open source package for Material eXplorer\uff09\u306f\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\uff08D [&hellip;]","protected":false},"author":1,"featured_media":0,"parent":12,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_acf_changed":false,"_locale":"ja","_original_post":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/?page_id=3153","footnotes":""},"class_list":["post-3153","page","type-page","status-publish","hentry","ja"],"acf":[],"_links":{"self":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/3153","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/comments?post=3153"}],"version-history":[{"count":21,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/3153\/revisions"}],"predecessor-version":[{"id":5306,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/3153\/revisions\/5306"}],"up":[{"embeddable":true,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/12"}],"wp:attachment":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/media?parent=3153"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}