{"id":573,"date":"2010-08-13T12:19:50","date_gmt":"2010-08-13T10:19:50","guid":{"rendered":"http:\/\/158.227.110.128\/Arina\/?p=573"},"modified":"2013-04-29T10:52:35","modified_gmt":"2013-04-29T08:52:35","slug":"abinit","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/sgi\/software-de-calculo\/abinit","title":{"rendered":"Abinit"},"content":{"rendered":"<h2>Informaci\u00f3n General<\/h2>\n<p>Versi\u00f3n 7.0.4 del programa de c\u00e1lculo ab-initio de DFT con base de ondas planas y pseudo-potenciales (ultrasoft y PAW-augmented wave method), desarrollado en la Universidad Cat\u00f3lica de Lovaina. Permite realizar relajaciones at\u00f3micas (din\u00e1mica molecular).<!--more--> Incluye diversos pluggins como <a href=\"http:\/\/www.unidata.ucar.edu\/software\/netcdf\/\" target=\"_blank\">netcdf<\/a>,\u00a0<a href=\"http:\/\/www.ehu.es\/sgi\/Arina\/software-de-calculo\/bigdft\" target=\"_blank\">bigdft<\/a>,\u00a0<a href=\"http:\/\/www.wannier.org\/\" target=\"_top\">wannier90<\/a>,\u00a0<a href=\"http:\/\/www.etsf.eu\/resources\/software\/libraries_and_tools\" target=\"_blank\">etsf_io<\/a>, <a href=\"http:\/\/www.etsf.eu\/resources\/software\/libraries_and_tools\" target=\"_blank\">libxc<\/a>, etc.<\/p>\n<h2>Como mandar Abinit<\/h2>\n<p>Los binarios est\u00e1n en\u00a0<tt>\/software\/bin\/abinit<\/tt>. \u00a0Entonces para ejecutar el binario <code>abinit<\/code> usar en los scripts del sistema de colas<\/p>\n<pre><strong>\/software\/bin\/abinit\/abinit &lt; input.files &gt; out.log<\/strong><\/pre>\n<p>Seg\u00fan el n\u00famero de procesadores solicitados se ejecutar\u00e1 directamente en paralelo. Tambi\u00e9n\u00a0se\u00a0pueden\u00a0enviar los c\u00e1lculos con el [intlink id=\u00bb233&#8243; type=\u00bbpost\u00bb]qsub\u00a0interactivo.[\/intlink]<\/p>\n<p>Existen otras utilidades como <tt>aim, anaddb, band2eps, conducti, cut3d, lwf, macroave, mrgddb, mrggkk, newsp, optic, etc.<\/tt><\/p>\n<h2>Benchmark<\/h2>\n<p>Presentamos los datos de un benchmark realizados con la versi\u00f3n 6.12. A pesar de estar instalado en P\u00e9ndulo no se ha ejecutado all\u00ed el benchmark.<\/p>\n<table class=\"aligncenter\" style=\"width: 400px;\" border=\"0\" align=\"center\">\n<tbody>\n<tr>\n<td style=\"width: 100px;\"><strong>System<\/strong><\/td>\n<td style=\"width: 100px;\"><strong>1 cores<\/strong><\/td>\n<td style=\"width: 100px;\"><strong>4 cores<\/strong><\/td>\n<td style=\"width: 100px;\"><strong>8 cores<\/strong><\/td>\n<\/tr>\n<tr>\n<td>Xeon12<\/td>\n<td>7218<\/td>\n<td>2129<\/td>\n<td>1045<\/td>\n<\/tr>\n<tr>\n<td>Xeon8<\/td>\n<td>7275<\/td>\n<td>1918<\/td>\n<td>1165<\/td>\n<\/tr>\n<tr>\n<td>Itanium<\/td>\n<td>8018<\/td>\n<td>2082<\/td>\n<td>1491<\/td>\n<\/tr>\n<tr>\n<td>Opteron<\/td>\n<td>17162<\/td>\n<td>4877<\/td>\n<td>2802<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>Se observa que los itanium y los xeon son la mejor opci\u00f3n. Los opteron se quedan algo atr\u00e1s.<\/p>\n<h2>M\u00e1s informaci\u00f3n<\/h2>\n<p><a href=\"http:\/\/www.abinit.org\" target=\"_blank\"><big>P\u00e1gina web de Abinit<\/big><\/a>.<\/p>\n<p><a href=\"http:\/\/www.abinit.org\/documentation\" target=\"_blank\"><big>Manuales en l\u00ednea.<\/big><\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Informaci\u00f3n General Versi\u00f3n 7.0.4 del programa de c\u00e1lculo ab-initio de DFT con base de ondas planas y pseudo-potenciales (ultrasoft y PAW-augmented wave method), desarrollado en la Universidad Cat\u00f3lica de Lovaina. Permite realizar relajaciones at\u00f3micas (din\u00e1mica molecular).<\/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\/573"}],"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=573"}],"version-history":[{"count":26,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/573\/revisions"}],"predecessor-version":[{"id":584,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/573\/revisions\/584"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/media?parent=573"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/categories?post=573"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/tags?post=573"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}