{"id":1591,"date":"2010-09-16T16:11:55","date_gmt":"2010-09-16T14:11:55","guid":{"rendered":"http:\/\/www.ehu.es\/sgi\/Arina\/?p=1591"},"modified":"2016-04-04T15:31:59","modified_gmt":"2016-04-04T13:31:59","slug":"adf","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/sgi\/software-de-calculo\/adf","title":{"rendered":"ADF"},"content":{"rendered":"<h2>Informaci\u00f3n general<\/h2>\n<p><strong>A<\/strong>msterdam\u00a0<strong>D<\/strong>ensity\u00a0<strong>F<\/strong>unctional (2016.01)<\/p>\n<p>The ADF package is software for first-principles electronic structure calculations. ADF is used by academic and industrial researchers in such diverse fields as pharmacochemistry and materials science. It is particularly popular in the research areas of homogeneous and heterogeneous catalysis, inorganic chemistry, heavy element chemistry, various types of spectroscopy, and biochemistry. Key Benefits of ADF<\/p>\n<ul>\n<li>Spectroscopic properties and environments for any type of molecule<\/li>\n<li>Excels in transition and heavy metal compounds<\/li>\n<li>Accurate, robust, and fast<\/li>\n<li>Expert staff and active community<\/li>\n<li>Uses Slater functions, beats Gaussians!<\/li>\n<\/ul>\n<p>ADF puede calcular tanto sistemas finitos (mol\u00e9culas) y sistemas peri\u00f3dicos (con ADFBAND). Incluye potentes interfaces gr\u00e1ficas y herramientas para el an\u00e1lisis de los resultados accesibles desde <strong>Katramila<\/strong>.<\/p>\n<p>Se dispone de licencia para <strong>4\u00a0cores<\/strong>.<\/p>\n<h2>C\u00f3mo usar<\/h2>\n<p>Para ejecutar las interfaces gr\u00e1ficas (generador de input, visualizaci\u00f3n de resultados,&#8230;) usar desde <strong>Katramila<\/strong>:<\/p>\n<pre><code>adfview<\/code><\/pre>\n<p>Para lanzar un\u00a0<tt>ADF<\/tt> en arina usar un input creado con\u00a0<tt>adfinput<\/tt> recomendamos usar el comando\u00a0<tt>send_adf<\/tt> donde su sintaxis es:<\/p>\n<pre><code>&lt;code&gt;send_adf JOBNAME NODES PROCS[property] TIME MEM [``Otherqueue options'' ]<\/code><\/code><\/pre>\n<ul>\n<li><strong>JOBNAME:<\/strong> Nombre del input de nwchem sin extensi\u00f3n.<\/li>\n<li><strong>NODES:<\/strong> Number of nodes.<\/li>\n<li><strong>PROCS:<\/strong> N\u00famero de procesadores.<\/li>\n<li><strong>TIME:<\/strong> Tiempo solicitado a la cola, formato hh:mm:ss.<\/li>\n<li><strong>MEM:<\/strong> memoria en GB y sin especificar la unidad.<\/li>\n<li><strong>[\u00abOtras opciones de Torque\u00bb] <\/strong>Existe la posibilidad de pasar m\u00e1s variables al sistema de colas. Ver ejemplos m\u00e1s abajo. M\u00e1s informaci\u00f3n sobre estas opciones<\/li>\n<\/ul>\n<h3>Ejemplo<\/h3>\n<p>Para mandar el input au_min2.run a 4 procesadores, con un walltime de 20 horas y 4 GB de RAM usar<\/p>\n<pre><code>send_adf au_min2.run 1 4 20:00:00 4<\/code><\/pre>\n<h2>M\u00e1s informaci\u00f3n<\/h2>\n<p><a href=\"http:\/\/www.scm.com\/Welcome.html\">P\u00e1gina principal de ADF<\/a>.<\/p>\n<p><a href=\"https:\/\/www.scm.com\/product\/adf\/\" target=\"_blank\">Documentaci\u00f3n de ADF<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Informaci\u00f3n general Amsterdam\u00a0Density\u00a0Functional (2016.01) The ADF package is software for first-principles electronic structure calculations. ADF is used by academic and industrial researchers in such diverse fields as pharmacochemistry and materials science. It is particularly popular in the research areas of homogeneous and heterogeneous catalysis, inorganic chemistry, heavy element chemistry, various types of spectroscopy, and biochemistry. &hellip; <a href=\"https:\/\/www.ehu.eus\/sgi\/software-de-calculo\/adf\" class=\"more-link\">Seguir leyendo <span class=\"screen-reader-text\">ADF<\/span> <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_links_to":"","_links_to_target":""},"categories":[148,3],"tags":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/1591"}],"collection":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/comments?post=1591"}],"version-history":[{"count":18,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/1591\/revisions"}],"predecessor-version":[{"id":8488,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/1591\/revisions\/8488"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/media?parent=1591"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/categories?post=1591"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/tags?post=1591"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}