{"id":8850,"date":"2018-05-22T16:09:55","date_gmt":"2018-05-22T14:09:55","guid":{"rendered":"http:\/\/www.ehu.eus\/sgi\/?p=8850"},"modified":"2018-05-22T16:12:57","modified_gmt":"2018-05-22T14:12:57","slug":"psi4-3","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/sgi\/software-de-calculo\/psi4-3","title":{"rendered":"PSI4"},"content":{"rendered":"<h2>Informazio orokorra<\/h2>\n<p>PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. It is very easy to use and has an optional Python interface.<\/p>\n<p>&nbsp;<\/p>\n<h2 id=\"comousar\">Nola erabili<\/h2>\n<p><strong>send_psi4<\/strong><\/p>\n<ul>\n<li>PSI4 ilarara bidaltzeko send_lmp tresna sortu dugu. Komando sintaxia, honakoa da:<\/li>\n<li><tt>send_psi4 OBNAME NODES PROCS_PER_NODE TIME [ MEM ] [``Other queue options'' ]<\/tt><\/li>\n<\/ul>\n<table cellpadding=\"3\">\n<tbody>\n<tr>\n<td align=\"LEFT\"><tt><strong>JOBNAME<\/strong>:<\/tt><\/td>\n<td align=\"LEFT\">Is the name of the input with extension.<\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\"><tt><strong>NODES<\/strong>:<\/tt><\/td>\n<td align=\"LEFT\">Number of nodes.<\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\"><tt><strong>PROCS<\/strong>:<\/tt><\/td>\n<td align=\"LEFT\">Number of processors.<\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\"><tt><strong>TIME<\/strong>:<\/tt><\/td>\n<td align=\"LEFT\">Time requested to the queue system, format <tt>hh:mm:ss.<\/tt><\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\"><tt><strong>MEM<\/strong>:<\/tt><\/td>\n<td align=\"LEFT\"><strong>Optional<\/strong>. Memory in Gb ( It will used 1GB\/core if not set).<\/td>\n<\/tr>\n<tr>\n<td align=\"LEFT\"><strong><tt>[``Other Torque Options'' ]<\/tt><\/strong><\/td>\n<td align=\"LEFT\"><strong>Optional<\/strong>. There is the possibility to pass more variables to the queuing system.<br \/>\nSee examples below. <a href=\"http:\/\/www.ehu.es\/sgi\/mandar-trabajos\/comandos-de-interes-del-sistema-de-colas\"> More information about this options<\/a><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h3 id=\"ejemplos\">Adibideak<\/h3>\n<ul>\n<li>Job1 lana nodo batera eta 4 prozesagailuetara bidali dugu, 4 ordutarako:<\/li>\n<\/ul>\n<pre><code>send_psi4 job1.in 1 4 04:00:00<\/code><\/pre>\n<ul>\n<li>Lana 2 nodo eta 8 prozesagailutara eskatutako denbora 192 ordutakoa izanik. Memoria ere adierazi dugu, 8 GB, eta lana ez da 1234. lana amaitu aurretik martxan jarriko.<\/li>\n<\/ul>\n<pre><code>send_psi4 job2.inp 2 8 192:00:00 8 ``-W depend=afterany:1234'<\/code><\/pre>\n<ul>\n<li>Lana 4 nodo eta 4 prozesagailuetara bidali dugu. 200 ordu eta 2 GB-etako RAM-a askatu dugu. Gainera, kalkulua hasi eta amaitzean email bat bidaliko digu adierazitako emailera .<\/li>\n<\/ul>\n<pre><code>send_psi4 job.inp 4 4 200:00:00 2 ``-m be -M mi.email@ehu.es''<\/code><\/pre>\n<p>&nbsp;<\/p>\n<div>\n<h2 id=\"masinformacin\">Informazio gehiago<\/h2>\n<p><a href=\"http:\/\/www.psicode.org\/\" target=\"_blank\" rel=\"noopener\">PSI4 web page<\/a>.<\/p>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>Informazio orokorra PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. It is very easy to use and has an optional Python interface. &nbsp; Nola erabili send_psi4 PSI4 ilarara bidaltzeko send_lmp tresna sortu dugu. Komando sintaxia, honakoa da: send_psi4 OBNAME NODES PROCS_PER_NODE &hellip; <a href=\"https:\/\/www.ehu.eus\/sgi\/software-de-calculo\/psi4-3\" class=\"more-link\">Seguir leyendo <span class=\"screen-reader-text\">PSI4<\/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":[3],"tags":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/8850"}],"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=8850"}],"version-history":[{"count":2,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/8850\/revisions"}],"predecessor-version":[{"id":8853,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/posts\/8850\/revisions\/8853"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/media?parent=8850"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/categories?post=8850"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/sgi\/wp-json\/wp\/v2\/tags?post=8850"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}