{"id":591,"date":"2010-08-13T12:47:53","date_gmt":"2010-08-13T10:47:53","guid":{"rendered":"http:\/\/158.227.110.128\/Arina\/?p=591"},"modified":"2017-04-05T15:09:25","modified_gmt":"2017-04-05T13:09:25","slug":"espresso","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/sgi\/software-de-calculo\/espresso","title":{"rendered":"Espresso"},"content":{"rendered":"<h2>Informaci\u00f3n general<\/h2>\n<p>op<strong>E<\/strong>n-<strong>S<\/strong>ource<strong>P<\/strong> ackage for\u00a0<strong>R<\/strong>esearch in\u00a0<strong>E<\/strong>lectronic\u00a0<strong>S<\/strong>tructure,\u00a0<strong>S<\/strong>imulation, and\u00a0<strong>O<\/strong>ptimization<\/p>\n<p>Versi\u00f3n 6.1 \u00a0del paquete de programas de c\u00e1lculo ab-initio de DFT con pseudo-potenciales (ultrasoft y PAW-augmented wave method), desarrollado en\u00a0<a href=\"http:\/\/www.democritos.it\/\" target=\"_blank\">DEMOCRITOS National Simulation Center of the Italian INFM<\/a>.<\/p>\n<p>Consta de un programa de estructura electr\u00f3nica con base de ondas planas (PW), un programa de din\u00e1mica molecular basada en primeros principios (FPMD) y en Car-Parrileno (CP). Incluye tambi\u00e9n un programa para generar pseudopotenciales y una interfaz gr\u00e1fica para PW. Existe la versi\u00f3n en serie y la paralela.<\/p>\n<h2>C\u00f3mo usar<\/h2>\n<p>[intlink id=\u00bb4493&#8243; type=\u00bbpost\u00bb]Ver apartado como enviar espresso.[\/intlink]<\/p>\n<h2>Monitorizaci\u00f3n de los c\u00e1lculos<\/h2>\n<p>Para facilitar el seguimiento y\/o control de los c\u00e1lculos, existen las suiguientes herramientas (s\u00f3lo si ha sido enviado usando <code>send_espresso<\/code>):<\/p>\n<ul>\n<li><strong>remote_vi:<\/strong> Nos ense\u00f1a con el editor gvim el *.out del c\u00e1lculo de espresso.<\/li>\n<li><strong>myjobs<\/strong>: Durante la ejecuci\u00f3n nos muestra el uso de cpu y memoria (SIZE) de nuestro trabajo, \u00fatil para conocer la memoria RAM a solicitar en trabajos posteriores similares.<\/li>\n<\/ul>\n<h2>Benchmark<\/h2>\n<p>Presentamos los datos de unos peque\u00f1os benchmark de pw.x y ph.x en las m\u00e1quinas del servicio. Los mejores nodos son los Xeon y escala perfectamente a 32 cores. Parece que se nota que la red de comunicaci\u00f3n de los xeon es mejor.<\/p>\n<table align=\"center\">\n<caption><strong>Tabla 1:<\/strong> Tiempos de ejecuci\u00f3n de pw.x (versi\u00f3n 4.2.1).<\/caption>\n<tbody>\n<tr>\n<td>\n<table border=\"1\" cellpadding=\"3\">\n<tbody>\n<tr>\n<td align=\"LEFT\"><strong>System<\/strong><\/td>\n<td align=\"RIGHT\"><strong>8 cores<\/strong><\/td>\n<td align=\"RIGHT\"><strong>16 cores<\/strong><\/td>\n<td align=\"RIGHT\"><strong>32 <\/strong>cores<\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\">Xeon<\/td>\n<td align=\"RIGHT\">1405<\/td>\n<td align=\"RIGHT\">709<\/td>\n<td align=\"RIGHT\">378<\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\">Itanium2<\/td>\n<td align=\"RIGHT\">2614<\/td>\n<td align=\"RIGHT\">1368<\/td>\n<td align=\"RIGHT\">858<\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\">Opteron 2.4<\/td>\n<td align=\"RIGHT\">4320<\/td>\n<td align=\"RIGHT\">2020<\/td>\n<td align=\"RIGHT\">1174<\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\">Core2duo 2.1<\/td>\n<td align=\"RIGHT\">&#8211;<\/td>\n<td align=\"RIGHT\">&#8211;<\/td>\n<td align=\"RIGHT\">&#8211;<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<table>\n<caption><strong>Tabla 2:<\/strong> Tiempos de ejecuci\u00f3n de ph.x (versi\u00f3n 4.2.1)<\/caption>\n<tbody>\n<tr>\n<td>\n<table border=\"1\" cellpadding=\"3\">\n<tbody>\n<tr>\n<td align=\"LEFT\"><strong>System<\/strong><\/td>\n<td align=\"RIGHT\"><strong>8 cores<\/strong><\/td>\n<td align=\"RIGHT\"><strong>16 cores<\/strong><\/td>\n<td align=\"RIGHT\"><strong>32 <\/strong>cores<\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\">Xeon<\/td>\n<td align=\"RIGHT\">2504<\/td>\n<td align=\"RIGHT\">1348<\/td>\n<td align=\"RIGHT\">809<\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\">Itanium2<\/td>\n<td align=\"RIGHT\">2968<\/td>\n<td align=\"RIGHT\">1934<\/td>\n<td align=\"RIGHT\">1391<\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\">Opteron 2.4<\/td>\n<td align=\"RIGHT\">6240<\/td>\n<td align=\"RIGHT\">3501<\/td>\n<td align=\"RIGHT\">2033<\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\">Core2duo 2.1<\/td>\n<td align=\"RIGHT\">&#8211;<\/td>\n<td align=\"RIGHT\">&#8211;<\/td>\n<td align=\"RIGHT\">&#8211;<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h2>M\u00e1s informaci\u00f3n<\/h2>\n<p><a href=\"http:\/\/www.quantum-espresso.org\/\" target=\"_blank\">P\u00e1gina de ESPRESSO<\/a>.<\/p>\n<p><a href=\"http:\/\/www.quantum-espresso.org\/learn.php\" target=\"_blank\">Documentaci\u00f3n en l\u00ednea<\/a>.<\/p>\n<p><a href=\"http:\/\/www.quantum-espresso.org\/wiki\/index.php\/Main_Page\" target=\"_blank\">Wiki de ESPRESSO<\/a>.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Informaci\u00f3n general opEn-SourceP ackage for\u00a0Research in\u00a0Electronic\u00a0Structure,\u00a0Simulation, and\u00a0Optimization Versi\u00f3n 6.1 \u00a0del paquete de programas de c\u00e1lculo ab-initio de DFT con pseudo-potenciales (ultrasoft y PAW-augmented wave method), desarrollado en\u00a0DEMOCRITOS National Simulation Center of the Italian INFM. Consta de un programa de estructura electr\u00f3nica con base de ondas planas (PW), un programa de din\u00e1mica molecular basada en primeros &hellip; <a href=\"https:\/\/www.ehu.eus\/sgi\/software-de-calculo\/espresso\" class=\"more-link\">Seguir leyendo <span class=\"screen-reader-text\">Espresso<\/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\/591"}],"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=591"}],"version-history":[{"count":23,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/591\/revisions"}],"predecessor-version":[{"id":8692,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/591\/revisions\/8692"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/media?parent=591"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/categories?post=591"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/tags?post=591"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}