{"id":1627,"date":"2010-09-17T14:31:35","date_gmt":"2010-09-17T12:31:35","guid":{"rendered":"http:\/\/www.ehu.es\/sgi\/Arina\/?p=1627"},"modified":"2017-04-05T15:10:22","modified_gmt":"2017-04-05T13:10:22","slug":"espresso-2","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/sgi\/kalkulu-softwarea\/espresso-2","title":{"rendered":"Espresso"},"content":{"rendered":"<h2>Informazio orokorra<\/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>DFTren ab-initio kalkulu-programa paketearen 6.1. bertsioa, uhin lau eta pseudopotentzialeko (ultrasoft eta PAW-augmented wave method) oinarriduna.<\/p>\n<p>Programa <a href=\"http:\/\/www.democritos.it\/\" target=\"_top\">DEMOCRITOS National Simulation Center of the Italian INFM<\/a>n garatu dute. Paketeak osagai hauek dauzka: uhin lauko (PW) oinarridun egitura elektronikoko programa bat, lehen printzipioetan (FPMD) oinarritutako dinamika molekularreko programa bat eta Car-Parrileno (CP). Halaber, pseudopotentzialak sortzeko programa bat eta Pwrako interfaze grafikoa ditu. Serieko eta paraleloko bertsioak daude.<\/p>\n<h2>Nola erabili<\/h2>\n<p>Espresso lanak kola sistemara bidaltzeko send_espresso agindua prestatu dugu. Ikus<\/p>\n<p>[intlink id=\u00bb4791&#8243; type=\u00bbpost\u00bb] Espresso nola bidali [\/intlink]<\/p>\n<h2>Kalkuluen monitorizazioa<\/h2>\n<ul>\n<li><strong>remote_vi JOBID<\/strong> :\u00a0<span style=\"font-family: monospace;\"> Kalkuluarein *.out fitxeroa erakutsiko digu.<\/span><\/li>\n<li><strong>myjobs<\/strong>: Kalkulua martxan dagoenean CPU eta memoria (SIZE) erabilera erakutsiko digu.<\/li>\n<\/ul>\n<h2>Benchmark<\/h2>\n<p>pw.x eta ph.x programen benchmark txiki batzuen datuak aurkezten dizkizuegu zerbitzuko makinetan. Benchmarkean ikusi daite Xeonak hoberenak direla eta bikain eskalatzen dutela 32 kore arte, badirudi nabaritzen dela nodo hauen sare berriagoa.<\/p>\n<table>\n<caption><strong>Tabla 1:<\/strong> pw.x exekuzio denborak (4.2.1 bertsioarekin egindakoak).<\/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> ph.x exekuzio denborak(4.2.1 bertsioarekin egindakoak).<\/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>Informazio gehiago<\/h2>\n<p><a href=\"http:\/\/www.quantum-espresso.org\/\" target=\"_blank\">Espresso home page<\/a>.<br \/>\n<a href=\"http:\/\/www.quantum-espresso.org\/learn.php\" target=\"_blank\">Web dokumentazioa<\/a>.<br \/>\n<a href=\"http:\/\/www.quantum-espresso.org\/wiki\/index.php\/Main_Page\" target=\"_blank\">Espresso wiki<\/a>.<\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Informazio orokorra opEn-SourceP ackage for\u00a0Research in\u00a0Electronic\u00a0Structure,\u00a0Simulation, and\u00a0Optimization DFTren ab-initio kalkulu-programa paketearen 6.1. bertsioa, uhin lau eta pseudopotentzialeko (ultrasoft eta PAW-augmented wave method) oinarriduna. Programa DEMOCRITOS National Simulation Center of the Italian INFMn garatu dute. Paketeak osagai hauek dauzka: uhin lauko (PW) oinarridun egitura elektronikoko programa bat, lehen printzipioetan (FPMD) oinarritutako dinamika molekularreko programa bat eta &hellip; <a href=\"https:\/\/www.ehu.eus\/sgi\/kalkulu-softwarea\/espresso-2\" 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":[66],"tags":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/1627"}],"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=1627"}],"version-history":[{"count":14,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/1627\/revisions"}],"predecessor-version":[{"id":8694,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/1627\/revisions\/8694"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/media?parent=1627"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/categories?post=1627"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/tags?post=1627"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}