{"id":3268,"date":"2023-10-11T14:52:38","date_gmt":"2023-10-11T09:52:38","guid":{"rendered":"https:\/\/foreva.susu.ru\/wordpress6.2\/?page_id=3268"},"modified":"2023-10-11T14:53:17","modified_gmt":"2023-10-11T09:53:17","slug":"%d0%bf%d0%b0%d0%ba%d0%b5%d1%82-cp2k","status":"publish","type":"page","link":"https:\/\/foreva.susu.ru\/wordpress6.2\/simulation\/%d0%bf%d0%b0%d0%ba%d0%b5%d1%82-cp2k\/","title":{"rendered":"\u041f\u0430\u043a\u0435\u0442 CP2K"},"content":{"rendered":"\n<div class=\"wp-block-columns is-layout-flex wp-container-3\">\n<div class=\"wp-block-column is-layout-flow\" style=\"flex-basis:20%\">\n<figure class=\"wp-block-image size-full\"><img decoding=\"async\" loading=\"lazy\" width=\"99\" height=\"64\" src=\"https:\/\/foreva.susu.ru\/wordpress6.2\/wp-content\/uploads\/2023\/09\/logo-cp2k.png\" alt=\"\" class=\"wp-image-3072\"\/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow\" style=\"flex-basis:66.66%\">\n<p><strong>CP2K<\/strong>\u00a0\u00a0(<a href=\"https:\/\/www.cp2k.org\/\" target=\"_blank\" rel=\"noreferrer noopener\">https:\/\/www.cp2k.org\/<\/a>)\u2014\u00a0\u0441\u0432\u043e\u0431\u043e\u0434\u043d\u0430\u044f \u043f\u0440\u043e\u0433\u0440\u0430\u043c\u043c\u0430 \u0434\u043b\u044f\u00a0\u0432\u044b\u0447\u0438\u0441\u043b\u0438\u0442\u0435\u043b\u044c\u043d\u043e\u0439 \u0445\u0438\u043c\u0438\u0438, \u043e\u0440\u0438\u0435\u043d\u0442\u0438\u0440\u043e\u0432\u0430\u043d\u043d\u0430\u044f \u043f\u0440\u0435\u0438\u043c\u0443\u0449\u0435\u0441\u0442\u0432\u0435\u043d\u043d\u043e \u043d\u0430\u00a0\u043d\u0430\u043d\u043e\u0440\u0430\u0437\u043c\u0435\u0440\u043d\u044b\u0435 \u0441\u0438\u0441\u0442\u0435\u043c\u044b. \u0421\u043f\u043e\u0441\u043e\u0431\u043d\u0430 \u0440\u0430\u0431\u043e\u0442\u0430\u0442\u044c \u0441\u00a0\u043d\u0435\u043f\u0435\u0440\u0438\u043e\u0434\u0438\u0447\u0435\u0441\u043a\u0438\u043c\u0438 \u0441\u0438\u0441\u0442\u0435\u043c\u0430\u043c\u0438, \u0430\u00a0\u0442\u0430\u043a\u0436\u0435 \u0441\u0438\u0441\u0442\u0435\u043c\u0430\u043c\u0438 \u043b\u044e\u0431\u043e\u0439 \u043f\u0435\u0440\u0438\u043e\u0434\u0438\u0447\u043d\u043e\u0441\u0442\u0438\u00a0(1D, 2D, 3D) \u043d\u0430\u00a0\u0440\u0430\u0437\u043d\u044b\u0445 \u0443\u0440\u043e\u0432\u043d\u044f\u0445 \u0442\u0435\u043e\u0440\u0438\u0438: \u043c\u043e\u043b\u0435\u043a\u0443\u043b\u044f\u0440\u043d\u0430\u044f \u043c\u0435\u0445\u0430\u043d\u0438\u043a\u0430, \u043c\u0435\u0442\u043e\u0434 \u0425\u0430\u0440\u0442\u0440\u0438-\u0424\u043e\u043a\u0430, MP2, DFT\u00a0(\u0432\u00a0\u0442\u043e\u043c\u00a0\u0447\u0438\u0441\u043b\u0435 \u0441\u00a0\u0433\u0438\u0431\u0440\u0438\u0434\u043d\u044b\u043c\u0438 \u0444\u0443\u043d\u043a\u0446\u0438\u043e\u043d\u0430\u043b\u0430\u043c\u0438), \u043f\u043e\u043b\u0443\u044d\u043c\u043f\u0438\u0440\u0438\u0447\u0435\u0441\u043a\u0438\u0435 \u043c\u0435\u0442\u043e\u0434\u044b\u00a0(\u0432\u043a\u043b\u044e\u0447\u0430\u044f\u00a0\u0441\u043e\u0432\u0440\u0435\u043c\u0435\u043d\u043d\u044b\u0435 \u043f\u0430\u0440\u0430\u043c\u0435\u0442\u0440\u0438\u0437\u0430\u0446\u0438\u0438 PM6 \u0438\u00a0RM1), DFTB, QM\/MM.<\/p>\n<\/div>\n<\/div>\n\n\n\n<h2 class=\"wp-block-heading\">\u0418\u043d\u0441\u0442\u0440\u0443\u043a\u0446\u0438\u044f \u043f\u043e\u00a0\u0437\u0430\u043f\u0443\u0441\u043a\u0443\u00a0<\/h2>\n\n\n\n<p><strong>\u041f\u043e\u0434\u043a\u043b\u044e\u0447\u0435\u043d\u0438\u0435 \u043c\u043e\u0434\u0443\u043b\u044f\u00a0(1\u00a0\u0440\u0430\u0437\u00a0\u043d\u0430\u00a0\u0430\u043a\u043a\u0430\u0443\u043d\u0442\u0435):<\/strong><\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>module initadd simulation\/cp2k\/3.0  \r\nmodule load simulation\/cp2k\/3.0<\/code><\/pre>\n\n\n\n<p><strong>\u0417\u0430\u043f\u0443\u0441\u043a \u0437\u0430\u0434\u0430\u0447\u0438:<\/strong><\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>sbatch -N \u043a\u043e\u043b\u0438\u0447\u0435\u0441\u0442\u0432\u043e_\u0443\u0437\u043b\u043e\u0432 run.sh cp2k.psmp -i \u0438\u043c\u044f_\u0432\u0445\u043e\u0434\u043d\u043e\u0433\u043e_\u0444\u0430\u0439\u043b\u0430 -o \u0438\u043c\u044f_\u0432\u044b\u0445\u043e\u0434\u043d\u043e\u0433\u043e_\u0444\u0430\u0439\u043b\u0430<\/code><\/pre>\n\n\n\n<h2 class=\"wp-block-heading\">\u0414\u043e\u043f\u043e\u043b\u043d\u0438\u0442\u0435\u043b\u044c\u043d\u0430\u044f \u0438\u043d\u0444\u043e\u0440\u043c\u0430\u0446\u0438\u044f \u043e\u0431\u00a0\u0438\u043d\u0436\u0435\u043d\u0435\u0440\u043d\u043e\u043c \u043f\u0430\u043a\u0435\u0442\u0435<\/h2>\n\n\n\n<ul>\n<li><a href=\"https:\/\/sites.google.com\/site\/laschemcalc\/obucausie-materialy-po-kvantovohimiceskim-programmam\/cp2k\" target=\"_blank\" rel=\"noreferrer noopener\">https:\/\/sites.google.com\/site\/laschemcalc\/obucausie-materialy-po-kvantovohimiceskim-programmam\/cp2k<\/a><\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>CP2K\u00a0\u00a0(https:\/\/www.cp2k.org\/)\u2014\u00a0\u0441\u0432\u043e\u0431\u043e\u0434\u043d\u0430\u044f \u043f\u0440\u043e\u0433\u0440\u0430\u043c\u043c\u0430 \u0434\u043b\u044f\u00a0\u0432\u044b\u0447\u0438\u0441\u043b\u0438\u0442\u0435\u043b\u044c\u043d\u043e\u0439 \u0445\u0438\u043c\u0438\u0438, \u043e\u0440\u0438\u0435\u043d\u0442\u0438\u0440\u043e\u0432\u0430\u043d\u043d\u0430\u044f \u043f\u0440\u0435\u0438\u043c\u0443\u0449\u0435\u0441\u0442\u0432\u0435\u043d\u043d\u043e \u043d\u0430\u00a0\u043d\u0430\u043d\u043e\u0440\u0430\u0437\u043c\u0435\u0440\u043d\u044b\u0435 \u0441\u0438\u0441\u0442\u0435\u043c\u044b. \u0421\u043f\u043e\u0441\u043e\u0431\u043d\u0430 \u0440\u0430\u0431\u043e\u0442\u0430\u0442\u044c \u0441\u00a0\u043d\u0435\u043f\u0435\u0440\u0438\u043e\u0434\u0438\u0447\u0435\u0441\u043a\u0438\u043c\u0438 \u0441\u0438\u0441\u0442\u0435\u043c\u0430\u043c\u0438, \u0430\u00a0\u0442\u0430\u043a\u0436\u0435 \u0441\u0438\u0441\u0442\u0435\u043c\u0430\u043c\u0438 \u043b\u044e\u0431\u043e\u0439 \u043f\u0435\u0440\u0438\u043e\u0434\u0438\u0447\u043d\u043e\u0441\u0442\u0438\u00a0(1D, 2D, 3D) \u043d\u0430\u00a0\u0440\u0430\u0437\u043d\u044b\u0445 \u0443\u0440\u043e\u0432\u043d\u044f\u0445 \u0442\u0435\u043e\u0440\u0438\u0438: \u043c\u043e\u043b\u0435\u043a\u0443\u043b\u044f\u0440\u043d\u0430\u044f \u043c\u0435\u0445\u0430\u043d\u0438\u043a\u0430, \u043c\u0435\u0442\u043e\u0434 \u0425\u0430\u0440\u0442\u0440\u0438-\u0424\u043e\u043a\u0430, MP2, DFT\u00a0(\u0432\u00a0\u0442\u043e\u043c\u00a0\u0447\u0438\u0441\u043b\u0435 \u0441\u00a0\u0433\u0438\u0431\u0440\u0438\u0434\u043d\u044b\u043c\u0438 \u0444\u0443\u043d\u043a\u0446\u0438\u043e\u043d\u0430\u043b\u0430\u043c\u0438), \u043f\u043e\u043b\u0443\u044d\u043c\u043f\u0438\u0440\u0438\u0447\u0435\u0441\u043a\u0438\u0435 \u043c\u0435\u0442\u043e\u0434\u044b\u00a0(\u0432\u043a\u043b\u044e\u0447\u0430\u044f\u00a0\u0441\u043e\u0432\u0440\u0435\u043c\u0435\u043d\u043d\u044b\u0435 \u043f\u0430\u0440\u0430\u043c\u0435\u0442\u0440\u0438\u0437\u0430\u0446\u0438\u0438 PM6 \u0438\u00a0RM1), DFTB, QM\/MM. \u0418\u043d\u0441\u0442\u0440\u0443\u043a\u0446\u0438\u044f \u043f\u043e\u00a0\u0437\u0430\u043f\u0443\u0441\u043a\u0443\u00a0 \u041f\u043e\u0434\u043a\u043b\u044e\u0447\u0435\u043d\u0438\u0435 \u043c\u043e\u0434\u0443\u043b\u044f\u00a0(1\u00a0\u0440\u0430\u0437\u00a0\u043d\u0430\u00a0\u0430\u043a\u043a\u0430\u0443\u043d\u0442\u0435): \u0417\u0430\u043f\u0443\u0441\u043a \u0437\u0430\u0434\u0430\u0447\u0438: \u0414\u043e\u043f\u043e\u043b\u043d\u0438\u0442\u0435\u043b\u044c\u043d\u0430\u044f \u0438\u043d\u0444\u043e\u0440\u043c\u0430\u0446\u0438\u044f \u043e\u0431\u00a0\u0438\u043d\u0436\u0435\u043d\u0435\u0440\u043d\u043e\u043c \u043f\u0430\u043a\u0435\u0442\u0435<\/p>\n","protected":false},"author":3,"featured_media":0,"parent":369,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/foreva.susu.ru\/wordpress6.2\/wp-json\/wp\/v2\/pages\/3268"}],"collection":[{"href":"https:\/\/foreva.susu.ru\/wordpress6.2\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/foreva.susu.ru\/wordpress6.2\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/foreva.susu.ru\/wordpress6.2\/wp-json\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/foreva.susu.ru\/wordpress6.2\/wp-json\/wp\/v2\/comments?post=3268"}],"version-history":[{"count":1,"href":"https:\/\/foreva.susu.ru\/wordpress6.2\/wp-json\/wp\/v2\/pages\/3268\/revisions"}],"predecessor-version":[{"id":3269,"href":"https:\/\/foreva.susu.ru\/wordpress6.2\/wp-json\/wp\/v2\/pages\/3268\/revisions\/3269"}],"up":[{"embeddable":true,"href":"https:\/\/foreva.susu.ru\/wordpress6.2\/wp-json\/wp\/v2\/pages\/369"}],"wp:attachment":[{"href":"https:\/\/foreva.susu.ru\/wordpress6.2\/wp-json\/wp\/v2\/media?parent=3268"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}