{"id":902,"date":"2014-04-17T14:14:13","date_gmt":"2014-04-17T05:14:13","guid":{"rendered":"http:\/\/www.cenav.org\/kdb\/?p=902"},"modified":"2014-04-17T14:14:13","modified_gmt":"2014-04-17T05:14:13","slug":"%e5%88%86%e5%ad%90%e7%b3%bb%e3%82%82%e3%81%ae%e3%81%a5%e3%81%8f%e3%82%8a%e3%82%b7%e3%83%9f%e3%83%a5%e3%83%ac%e3%83%bc%e3%82%b7%e3%83%a7%e3%83%b3%e3%82%bd%e3%83%95%e3%83%88%e3%82%a6%e3%82%a7%e3%82%a2","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=902","title":{"rendered":"\u5206\u5b50\u7cfb\u3082\u306e\u3065\u304f\u308a\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u306e\u6027\u80fd\u8a55\u4fa1\u2015ABINIT-MP\u2015"},"content":{"rendered":"

\u6982\u8981<\/h3>\n

ABINIT-MP (Ver. 6.0) \u306b\u5b9f\u88c5\u3055\u308c\u3066\u3044\u308b\u901a\u5e38\u306eMP2\u8a08\u7b97\u6cd5\uff08MP2\uff09\u3001\u30b3\u30ec\u30b9\u30ad\u30fc\u5206\u89e3\u3092\u5229\u7528\u3057\u305f\u9ad8\u901fMP2\u8a08\u7b97\u6cd5\uff08CDAM\uff09\u306b\u3064\u3044\u3066\u3001\uff14\u7a2e\u306e\u30c7\u30fc\u30bf\u3092\u7528\u3044\u3001FOCUS\u30b9\u30d1\u30b3\u30f3\uff25\u30b7\u30b9\u30c6\u30e0\u4e0a\u3067\u6027\u80fd\u8a55\u4fa1\u3092\u884c\u3063\u305f\u3002<\/p>\n

\u89e3\u6790\u30e2\u30c7\u30eb<\/h3>\n
    \n
  1. ER50 \uff1a \u30a8\u30b9\u30c8\u30ed\u30b2\u30f3\u53d7\u5bb9\u4f53\uff0850\u6b8b\u57fa\uff09\uff0bEST\u8907\u5408\u4f53\u69cb\u9020\u306eFMO4-MP2\/6-31G\u8a08\u7b97<\/li>\n
  2. ER241 \uff1a \u30a8\u30b9\u30c8\u30ed\u30b2\u30f3\u53d7\u5bb9\u4f53\uff08241\u6b8b\u57fa\uff09\uff0bEST\u8907\u5408\u4f53\u69cb\u9020\u306eFMO4-MP2\/6-31G\u8a08\u7b97<\/li>\n
  3. DNA-12BP_wat \uff1a DNA12\u5869\u57fa\u5bfe\u6c34\u548c\u69cb\u9020\u306eFMO2-MP2\/6-31G\u8a08\u7b97<\/li>\n
  4. HIV-P \uff1a HIV\u30d7\u30ed\u30c6\u30a2\u30fc\u30bc\uff08198\u6b8b\u57fa\uff09\uff0bEST\u8907\u5408\u4f53\u69cb\u9020\u306eFMO4-MP2\/6-31G\u8a08\u7b97<\/li>\n<\/ol>\n

    \u4f7f\u7528\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u30e2\u30b8\u30e5\u30fc\u30eb<\/h3>\n

    ABINIT-MP (Ver.6.0)\u3000\u63d0\u4f9b\u3055\u308c\u305f\u5b9f\u884c\u30d0\u30a4\u30ca\u30ea\u3092\u4f7f\u7528<\/p>\n

    \u8a08\u7b97\u6761\u4ef6<\/h3>\n

    \u30d5\u30e9\u30c3\u30c8MPI\u306b\u3088\u308b\u4e26\u5217\u8a08\u7b97<\/p>\n

    \u5b9f\u884c\u74b0\u5883<\/h3>\n

    FOCUS\u30b9\u30d1\u30b3\u30f3\uff25\u30b7\u30b9\u30c6\u30e0\u3092\u4f7f\u7528<\/p>\n

    \u30cf\u30fc\u30c9\u30a6\u30a7\u30a2\uff1aCray GreenBlade GB824X (HPC\u5c02\u7528\u30d6\u30ec\u30fc\u30c9\u578b\u30b5\u30fc\u30d0)<\/p>\n

    CPU\uff1aIntel Xeon E5-2670 v2 (2.5GHz) \u00d72CPU(\u8a0820\u30b3\u30a2)\uff0f\u30ce\u30fc\u30c9<\/p>\n

    \u30e1\u30e2\u30ea\uff1a 64 GB\uff0f\u30ce\u30fc\u30c9<\/p>\n

    \u30a4\u30f3\u30bf\u30fc\u30d5\u30a7\u30fc\u30b9\uff1aFDR-InfiniBand (56Gbps) \u00d71\uff0f\u30ce\u30fc\u30c9<\/p>\n

    \u30aa\u30da\u30ec\u30fc\u30c6\u30a3\u30f3\u30b0\u30b7\u30b9\u30c6\u30e0\uff1aCentOS 6.4 (64bit\u7248)<\/p>\n

    \u8a73\u7d30\u8aac\u660e<\/h3>\n

    ER50<\/h4>\n

    \"ER50\"<\/a><\/p>\n

    MP2\u3001CDAM\u3068\u3082\u4e26\u5217\u5b9f\u884c\u52b9\u7387\u304c\u975e\u5e38\u306b\u9ad8\u304f\u3001\uff11\u30ce\u30fc\u30c9\uff0820\u30b3\u30a2\uff09\u3092\u57fa\u6e96\u3068\u3057\u3066\uff12\uff10\u30ce\u30fc\u30c9\uff08400\u30b3\u30a2\uff09\u3067\uff11\uff17\u500d\u306e\u6027\u80fd\u304c\u51fa\u3066\u3044\u308b\uff08\u7406\u60f3\u5024\uff12\uff10\u500d\u306e86%\u306b\u76f8\u5f53\uff09\u3002\u307e\u305f\u3001\u9ad8\u901fMP2\u8a08\u7b97\u6cd5\u306f\u3001\u7d04\uff12\u500d\u306e\u901f\u5ea6\u304c\u5f97\u3089\u308c\u3066\u3044\u308b\uff08CDAM\u5bfeMP2\u5e73\u5747\u30671.88\u500d\uff09\u3002<\/p>\n

    ER241<\/h4>\n

    \"ER241\"<\/a><\/p>\n

    \u30d0\u30c3\u30c1\u30b8\u30e7\u30d6\u306e\u8a08\u7b97\u6642\u9593\u306e\u5236\u9650\u304b\u3089\u5c11\u306a\u3044\u30b3\u30a2\u6570\u306e\u30c7\u30fc\u30bf\u306f\u53d6\u5f97\u3057\u3066\u306a\u3044\u304c\u3001Er50\u3088\u308a\u5927\u304d\u306a\u7cfb\u3067\u3082\u975e\u5e38\u306b\u9ad8\u3044\u4e26\u5217\u5b9f\u884c\u52b9\u7387\u3067\u3042\u308b\u3053\u3068\u304c\u5206\u304b\u308b\u3002\u9ad8\u901fMP2\u8a08\u7b97\u6cd5\u306f\u3001\u3053\u306e\u7cfb\u3067\u306f\u5e73\u57471.34\u500d\u306b\u306a\u3063\u305f\u3002<\/p>\n

    DNA-12BP_wat<\/h4>\n

    \"DNA\"<\/a><\/p>\n

    \u3053\u306e\u7cfb\u3067\u306f\u4e26\u5217\u52b9\u7387\u304c\u60aa\u304f\u3001\uff15\u30ce\u30fc\u30c9\uff08100\u30b3\u30a2\uff09\u4ee5\u4e0a\u3067\u6b86\u3069\u901f\u304f\u306a\u3063\u3066\u3044\u306a\u3044\u3002\u3053\u308c\u306f\u3001\u5c0f\u3055\u306a\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\uff081631\u500b\u306e\u6c34\u5206\u5b50\uff09\u304c\u591a\u6570\u5b58\u5728\u3057\u3066\u3044\u308b\u305f\u3081\u306e\u52b9\u679c\u3068\u306e\u3053\u3068\u3002<\/p>\n

    HIV-P<\/h4>\n

    \"HIV\"<\/a><\/p>\n

    \uff14\u30b1\u30fc\u30b9\u306e\u3046\u3061\u6700\u3082\u4e26\u5217\u5b9f\u884c\u52b9\u7387\u304c\u9ad8\u3044\u3002\u9ad8\u901fMP2\u8a08\u7b97\u6cd5\u306e\u52b9\u679c\u306f\u3001\u5e73\u57471.46\u500d\u306b\u306a\u3063\u305f\u3002ER241\u3068\u540c\u69d8\u306b\u3053\u306e\u3088\u3046\u306a\u5927\u898f\u6a21\u306a\u30b1\u30fc\u30b9\u3067\u3082\u9ad8\u901fMP2\u8a08\u7b97\u6cd5\u304c\u6709\u52b9\u3067\u3042\u308b\u3053\u3068\u304c\u5206\u304b\u308b\u3002<\/p>\n

    \u4e0d\u5177\u5408\u60c5\u5831<\/h3>\n

    \u7279\u306b\u306a\u3057\u3002<\/p>\n

     <\/p>\n","protected":false},"excerpt":{"rendered":"

    \u6982\u8981 ABINIT-MP (Ver. 6.0) \u306b\u5b9f\u88c5\u3055\u308c\u3066\u3044\u308b\u901a\u5e38\u306eMP2\u8a08\u7b97\u6cd5\uff08MP2\uff09\u3001\u30b3\u30ec\u30b9\u30ad\u30fc\u5206\u89e3\u3092\u5229\u7528\u3057\u305f\u9ad8\u901fMP2\u8a08\u7b97\u6cd5\uff08CDAM\uff09\u306b\u3064\u3044\u3066\u3001\uff14\u7a2e\u306e\u30c7\u30fc\u30bf\u3092\u7528\u3044\u3001FOCUS\u30b9\u30d1\u30b3\u30f3\uff25\u30b7\u30b9\u30c6\u30e0\u4e0a\u3067\u6027\u80fd\u8a55\u4fa1\u3092\u884c [\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":130,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[102,53],"tags":[253,254],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/902"}],"collection":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/users\/130"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=902"}],"version-history":[{"count":19,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/902\/revisions"}],"predecessor-version":[{"id":932,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/902\/revisions\/932"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=902"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=902"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=902"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}