{"id":675,"date":"2016-11-21T15:01:55","date_gmt":"2016-11-21T06:01:55","guid":{"rendered":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/?p=675"},"modified":"2017-01-11T18:09:48","modified_gmt":"2017-01-11T09:09:48","slug":"gamess-us%e3%81%a8orca%e3%81%ae%e3%82%a4%e3%83%b3%e3%82%b9%e3%83%88%e3%83%bc%e3%83%ab-on-macos-sierra","status":"publish","type":"post","link":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/2016\/11\/21\/gamess-us%e3%81%a8orca%e3%81%ae%e3%82%a4%e3%83%b3%e3%82%b9%e3%83%88%e3%83%bc%e3%83%ab-on-macos-sierra\/","title":{"rendered":"GAMESS-US\u3068ORCA\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb on macOS Sierra"},"content":{"rendered":"

\u74b0\u5883: macOS Sierra 10.12.1.<\/p>\n

GAMESS-US\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb<\/h2>\n

\u53c2\u80031: Compiling And Running GAMESS-US (1 May 2013(R1)) On 64-bit Ubuntu 12.X\/13.X In SMP Mode<\/a><\/p>\n

\u53c2\u80032: Installing GAMESS on a linux PC<\/a><\/p>\n

GAMESS\u306e\u30a6\u30a7\u30d6\u30b5\u30a4\u30c8<\/a>\u304b\u3089\u30bd\u30fc\u30b9\u30b3\u30fc\u30c9gamess-current.tar.gz\u3092\u5165\u624b\u3057\u307e\u3059 (\u8981\u767b\u9332) (\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u306e\u30d0\u30a4\u30ca\u30ea\u3082\u3042\u308a\u307e\u3059)\uff0e<\/p>\n

$ brew install gcc openblas\n$ tar xvzf gamess-current.tar.gz\n$ sudo mv gamess \/opt\/\n$ cd \/opt\/gamess\n$ .\/config\n- <return>\n- mac64 <return>\n- (GAMESS directory?) \/opt\/gamess <return>\n- (GAMESS build directory?) \/opt\/gamess <return>\n- (Version?) 00 <return>\n- (gfotran version) 4.9 <return>\n- <return><\/code><\/pre>\n
gfortran\u306e\u30d0\u30fc\u30b8\u30e7\u30f3\u306f\u672c\u5f53\u306f4.9\u3067\u306f\u306a\u304f6.2\u3067\u3059\u304c\uff0c\u30b3\u30f3\u30d1\u30a4\u30eb\u306f\u901a\u308a\u307e\u3057\u305f\uff0e\u3082\u30575.4\u4ee5\u964d\u306e\u30d0\u30fc\u30b8\u30e7\u30f3\u3092\u5165\u529b\u3057\u305f\u3044\u5834\u5408\u306f\uff0c\/opt\/gamess\/config\u306egfortran\u306b\u95a2\u3059\u308bcase\u306b\u81ea\u8eab\u306e\u30d0\u30fc\u30b8\u30e7\u30f3\u3092\u52a0\u3048\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\uff0e<\/p>\n
$ cd ddi\n$ .\/compddi >& compddi.log & (\u3059\u3050\u7d42\u4e86\u3057\u307e\u3059)\n$ mv ddikick.x ..\n$ cd ..\n$ .\/compall >& compall.log & (\u6642\u9593\u304c\u304b\u304b\u308a\u307e\u3059)\n$ .\/lked gamess 00 >& lked.log &\n<\/code><\/pre>\n
\u6700\u5f8c\u306b \/opt\/gamess\/rungms\u3092\u7de8\u96c6\u3057\u307e\u3059\uff0e<\/p>\n
set TARGET=sockets\r\nset SCR=/tmp\r\nset USERSCR=/tmp\r\nset GMSPATH=/opt/gamess<\/pre>\n
\/opt\/gamess\u3078PATH\u3092\u901a\u3057\u3066\u304a\u304d\u307e\u3059\uff0e
\n\u3069\u3053\u304b\u306e\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u3067\u30c6\u30b9\u30c8\u30b8\u30e7\u30d6\u3092\u8d70\u3089\u305b\u3066\u307f\u307e\u3059\uff0e\u30b3\u30de\u30f3\u30c9\u306frungms <\u30a4\u30f3\u30d7\u30c3\u30c8\u30d5\u30a1\u30a4\u30eb> <\u30d0\u30fc\u30b8\u30e7\u30f3> <CPU\u306e\u4f7f\u7528\u30b3\u30a2\u6570> >& hoge.log & \u3067\u3059\uff0e\u30d0\u30fc\u30b8\u30e7\u30f3\u540d\u3068CPU\u6570\u306f\u7701\u7565\u53ef\u80fd\u3067\u3059\u304c\uff0c\u305d\u306e\u5834\u5408CPU\u30b3\u30a2\u6570\u306f1\u306b\u306a\u308a\u307e\u3059 (rungms\u306b\u66f8\u3044\u3066\u3042\u308b)\uff0e<\/p>\n
$ cp \/opt\/gamess\/tests\/standard\/exam01.inp .\n$ rungms exam01.inp 00 4 &> exam01.log &\n<\/code><\/pre>\n
exam01.log\u3092\u898b\u3066\u307f\u308b\u3068<\/p>\n
 DDI Process 3: shmget returned an error.\r\n Error EINVAL: Attempting to create 160525768 bytes of shared memory.\r\n Check system limits on the size of SysV shared memory segments.<\/pre>\n
\u3068\u3044\u3046\u30a8\u30e9\u30fc\u304c\u51fa\u3066\u3044\u307e\u3059\u306e\u3067\uff0c\u5171\u6709\u30e1\u30e2\u30ea\u306e\u30b5\u30a4\u30ba\u3092\u5897\u3084\u3059\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\uff0e\u4e00\u6642\u7684\u306b\u306f sudo sysctl -w kern.sysv.shmmax=303104000\uff084096\u306e\u500d\u6570\uff09, sudo sysctl -w kern.sysv.shmall=716800\uff081024\u306e\u500d\u6570\uff09\u3068\u3044\u3046\u30b3\u30de\u30f3\u30c9\u3067\u5897\u3084\u305b\u307e\u3059\u304c\uff0c\u518d\u8d77\u52d5\u5f8c\u306b\u30ea\u30bb\u30c3\u30c8\u3055\u308c\u3066\u3057\u307e\u3046\u306e\u3067\uff0c\/etc\/sysctl.conf\u30d5\u30a1\u30a4\u30eb\u3092\u4f5c\u308a\u307e\u3059\uff08\u53c2\u8003: shmmax\u3068shmall\u306e\u8a2d\u5b9a\u65b9\u6cd5<\/a>\uff09\uff0e<\/p>\n
kern.sysv.shmmax=303104000\r\nkern.sysv.shmall=716800<\/pre>\n
\u3053\u308c\u3067\u518d\u8d77\u52d5\u5f8c\u3082\u8a2d\u5b9a\u304c\u4fdd\u6301\u3055\u308c\u307e\u3059\uff0e<\/p>\n
$ rungms exam01.inp 00 4 &> exam01.log &\n<\/code><\/pre>\n
exam01.log\u3092\u78ba\u8a8d\u3059\u308b\u3068\uff0c\u30d5\u30a1\u30a4\u30eb\u306e\u6700\u5f8c\u306e\u65b9\u306b “ddikick.x: exited gracefully.” \u3068\u3042\u308a\uff0c\u6b63\u5e38\u306b\u8a08\u7b97\u304c\u7d42\u4e86\u3057\u3066\u3044\u307e\u3057\u305f\uff0e<\/p>\n
ORCA\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb<\/h2>\n
\u30c9\u30a4\u30c4\u30fb\u30dc\u30f3\u5927\u5b66\u306e\u7814\u7a76\u30b0\u30eb\u30fc\u30d7\u304c\u958b\u767a\u3057\u3066\u3044\u308bab initio MO\u8a08\u7b97\u30d7\u30ed\u30b0\u30e9\u30e0\u3067\u3059\uff0eHF\u8a08\u7b97\u306f\u975e\u5e38\u306b\u9045\u3044\u3067\u3059\uff0e4\u30b3\u30a2\u3067\u4e26\u5217\u3057\u3066\u3082\uff0cGamess-US\u306e1\u30b3\u30a2\u306b\u8ca0\u3051\u308b\u3050\u3089\u3044\uff0e\u3057\u304b\u3057\uff0cDFT\u3067\u306fGamess\u3088\u308a\u3082\u82e5\u5e72\u901f\u3044\u305d\u3046\u3067\u3059\uff0e\u516c\u5f0f\u30d5\u30a9\u30fc\u30e9\u30e0<\/a>\u306b\u767b\u9332\u3059\u308b\u3068\u30d0\u30a4\u30ca\u30ea (Mac\u7528\u306f\u7d041.6 GB\u3042\u308a\u307e\u3059) \u3092\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3067\u304d\u307e\u3059\uff0e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u305f\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u3092 \/opt\/Orca \u306b\u79fb\u52d5\u3057\u307e\u3059\uff0e<\/p>\n
\u4e26\u5217\u8a08\u7b97\u306e\u305f\u3081\u306b\uff0cOpen MPI\u306e\u30a6\u30a7\u30d6\u30b5\u30a4\u30c8\u304b\u3089\u65e7\u30d0\u30fc\u30b8\u30e7\u30f3\u306e1.6.5\u306e\u30bd\u30fc\u30b9\u3092\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3057\u3066\u30b3\u30f3\u30d1\u30a4\u30eb\u3057\u307e\u3059\uff0e<\/p>\n
$ curl -O https:\/\/www.open-mpi.org\/software\/ompi\/v1.6\/downloads\/openmpi-1.6.5.tar.bz2\n$ tar xvjf openmpi-1.6.5.tar.bz2\n$ cd openmpi-1.6.5\n$ .\/configure --prefix=\/opt\/openmpi-1.6.5\n$ make -j 8 all\n$ sudo make install<\/code><\/pre>\n
WebMO\u304b\u3089ORCA\u3092\u4f7f\u7528\u3059\u308b\u5834\u5408\uff0cInterface Manager\u3067\u306e\u8a2d\u5b9a\u306e\u969b\u306bmpivars.sh\u3068\u3044\u3046\u30d5\u30a1\u30a4\u30eb\u306e\u5834\u6240\u3092\u66f8\u304b\u306a\u3044\u3068\u3044\u3051\u306a\u3044\u306e\u3067\uff0c\u4ee5\u4e0b\u306e\u5185\u5bb9\u306e\u30d5\u30a1\u30a4\u30eb\u3092 \/opt\/Orca\/mpivars.sh \u3068\u3057\u3066\u4f5c\u6210\u3057\u307e\u3059\uff0e<\/p>\n
#!/bin/bash\r\nPREFIX=/opt/openmpi-1.6.5\r\n \r\nif [ -z "`echo $PATH | grep $PREFIX/bin`" ]; then\r\n        export PATH=$PREFIX/bin:$PATH\r\nfi\r\n \r\nif [ -z "`echo $LD_LIBRARY_PATH | grep $PREFIX/lib`" ]; then\r\n        if [ -n "$LD_LIBRARY_PATH" ]; then\r\n                export LD_LIBRARY_PATH=$PREFIX/lib:$LD_LIBRARY_PATH\r\n        else\r\n                export LD_LIBRARY_PATH=$PREFIX/lib\r\n        fi\r\nfi<\/pre>\n
\u4e26\u5217\u8a08\u7b97\u306e\u30b3\u30a2\u6570\u6307\u5b9a\u306f\uff0c\u30a4\u30f3\u30d7\u30c3\u30c8\u30d5\u30a1\u30a4\u30eb\u306b PAL4 \uff084\u30b3\u30a2\u306e\u5834\u5408\uff09\u306e\u3088\u3046\u306b\u66f8\u304d\u307e\u3059\uff0e<\/p>\n
#\r\n# C6H6\r\n#\r\n\r\n! B3LYP cc-pVDZ PAL4<\/pre>\n
(\u4e86)<\/p>\n","protected":false},"excerpt":{"rendered":"
\u74b0\u5883: macOS Sierra 10.12.1. GAME …<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"om_disable_all_campaigns":false,"_uag_custom_page_level_css":"","_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"_uf_show_specific_survey":0,"_uf_disable_surveys":false,"_locale":"","_original_post":"","footnotes":""},"categories":[5],"tags":[],"class_list":["post-675","post","type-post","status-publish","format-standard","hentry","category-5","ja"],"aioseo_notices":[],"uagb_featured_image_src":{"full":false,"thumbnail":false,"medium":false,"medium_large":false,"large":false,"1536x1536":false,"2048x2048":false,"onepress-blog-small":false,"onepress-small":false,"onepress-medium":false},"uagb_author_info":{"display_name":"RCY","author_link":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/author\/charlesy\/"},"uagb_comment_info":0,"uagb_excerpt":"\u74b0\u5883: macOS Sierra 10.12.1. GAME ...","_links":{"self":[{"href":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/wp-json\/wp\/v2\/posts\/675","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/wp-json\/wp\/v2\/comments?post=675"}],"version-history":[{"count":11,"href":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/wp-json\/wp\/v2\/posts\/675\/revisions"}],"predecessor-version":[{"id":967,"href":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/wp-json\/wp\/v2\/posts\/675\/revisions\/967"}],"wp:attachment":[{"href":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/wp-json\/wp\/v2\/media?parent=675"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/wp-json\/wp\/v2\/categories?post=675"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ag.kagawa-u.ac.jp\/charlesy\/wp-json\/wp\/v2\/tags?post=675"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}