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[×ÊÔ´] GAMESS version May 1 linux64 Gfortran+MKL±àÒëÏêϸ¹ý³Ì

GAMESS¹Ù·½ÍøÕ¾http://www.msg.ameslab.gov/gamess/×¢²áÓÊÏäÒÔºóÏÂÔØ°æ±¾ÎªGAMESS version May 1, 2012 R2 for 64 bit IA64x86_64 under Linux with Intel compilersµÄ³ÌÐò°ü¡££¨¾­¹ýÊÔÑ飬°æ±¾ÎªGAMESS version May 1, 2012 R2 for 64 bit (x86_64 compatible) under Linux with gnu compilersµÄ³ÌÐò°üÒ²¿ÉÒÔÔÚÅäÖÃÏàͬµÄ»úÆ÷ÉϽøÐа²×°£¬²âÊÔ½á¹ûÍêÈ«Ïàͬ£©ÎÒÃǵIJÙ×÷ϵͳ»·¾³ÎªRed Hat 5.4£¬Intel FortranµÄ°æ±¾Îªifort 13.0.0£¬ÆäÖдøÓÐmklÊýѧ¿â£¬ÀûÓÃÊýѧ¿â¿ÉÒÔʹÔËËãËٶȵõ½ÌáÉý£¬GAMESSµÄ°²×°Éæ¼°µ½Fortran±àÒëÆ÷ºÍÊýѧ¿âµÄÐÅÏ¢¡£
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1¡¢        ½âѹ£º
zcat  gamess-current.tar.gz  |  tar  -xvf  -
²úÉúgamessĿ¼£¬×ÓĿ¼ÖаüÀ¨
source      Ô´´úÂ룬FORTRANÓïÑÔ£¬ÉÙ²¿·ÖΪCÓïÑÔ
ddi         Distributed Data Interface (DDI) ²¢ÐмÆË㣬CÓïÑÔ
object      ³õʼΪ¿Õ£¬´æ·Å±àÒë¹ý³ÌÖвúÉúµÄ .oÎļþ
tests        ²âÊÔÎļþ
machines    /unixĿ¼Ï´æ·Å½Å±¾ÎļþµÄ±¸·Ý
tools       ¹¤¾ß³ÌÐò
graphics     »­Í¼³ÌÐò
misc        ±¸×¢ÐÅÏ¢

2¡¢        config£º
È·ÈÏϵͳÐÅÏ¢£¨64-bit Linux£©¡¢machine target£¨sockets»òmpi£¬Ò»°ã¾ùÉèÖÃΪsockets£©¡¢FORTRAN±àÒëÆ÷¡¢Êýѧ¿â
./config
°´ÕÕÌáʾ»Ø´ðÎÊÌâ
please enter your target machine name:
ÊäÈëlinux64£¨uname ¨CaÃüÁî¿ÉÒÔÓÃÀ´²é¿´ÏµÍ³ÐÅÏ¢£©
GAMESS directory?
»Ø³µÊ¹ÓÃĬÈÏĿ¼
GAMESS build directory?
»Ø³µÊ¹ÓÃĬÈÏĿ¼
Version?
»Ø³µÊ¹ÓÃĬÈϵİ汾ºÅ00£¨Ò²¿ÉÒÔÐÞ¸ÄΪÆäËûÊýÖµ£¬ÕâÒ»´ÎÎÒͳһÉèÖÃΪĬÈÏÖµ£©
Please enter your choice of FORTRAN:
ÊäÈëgfortran
Please enter only the first decimal place, such as 4.1 or 4.6:
ÊäÈë4.1£¨gfortran°æ±¾ºÅ£¬¿ÉÒÔʹÓÃgfortran ¨CvÃüÁî²é¿´£©£¨ÊäÈëºó£¬ÌáʾAlas, your version of gfortran does not support REAL*16,  so relativistic integrals cannot use quadruple precision. Other than this, everything will work properly. gfortran°æ±¾Ó°ÏìÏà¶ÔÂÛ¼ÆËã»ý·ÖµÄ¾«È·¶È£©
   Enter your choice of 'mkl' or 'atlas' or 'acml' or 'none':
ÊäÈëmkl£¨ÉèÖÃÊýѧ¿â£©
   MKL pathname?
ÊäÈë/opt/intel/mkl»òÕß/opt/intel/composerxe/mkl£¨Êýѧ¿â°²×°Â·¾¶£©
   MKL version (or 'skip')?
ÊäÈëskip
   »Ø³µ¿ÉÒÔÔÚ/toolsĿ¼ÏÂÉú³É¼¤»î³ÌÐòactvte.x
   communication library ('sockets' or 'mpi')?
ÊäÈësockets
   Do you want to try LIBCCHEM?  (yes/no):
ÊäÈëno
   
   configÍê³ÉºóÐÅÏ¢»á±»ÊÕ¼¯ÔÚinstall.infoÎļþÀï

3¡¢        compddi
/gamess/ddiĿ¼Ï±༭DDI²¢ÐмÆËã
cd  /gamess/ddi
./compddi  >&  compddi.log  &
mv  ddikick.x  ..
libddi.aÎļþ±ØÐë±£´æÔÚ/gamess/ddiĿ¼Ï£¬¶øddikick.x±ØÐë±£´æÔÚ/gamessĿ¼ÏÂ

4¡¢        compall
cd  ..
./compall  >&  compall.log  &

±àÒë/sourceĿ¼ÀïËùÓеÄÔ´´úÂ룬±àÒëºóµÄ .o Îļþ´æ·ÅÔÚ/objectĿ¼Àï¡£vi compall.log²é¿´³ö´íÇé¿ö¡£×¢ÒâÔÚÎÒÃǵĻúÆ÷ÉÏ£¬ÔÚconfig²½ÖèÀïÉèÖÃʹÓÃgfortran½øÐбàÒëÔò²»»á³ö´í£¬µ«ÊÇÈç¹ûÉèÖÃʹÓÃifort£¨ÎÒÃǵİ汾ÊÇifort 13.0.0£©£¬ÔÚ±àÒëtrnstn.oÎļþʱ³ö´í£º¡°: catastrophic error: **Internal compiler error: segmentation violation signal raised** Please report this error along with the circumstances in which it occurred in a Software Problem Report.  Note: File and line given may not be explicit cause of this error.
compilation aborted for trnstn.f (code 1)¡±£¬ÆäËûÎļþµÄ±àÒë¶¼ÊÇÕý³£µÄ£¬ÓÃʱԼ15·ÖÖÓ¡£Õâ¸ö´íÎóÔÚÓÚifort±àÒëÆ÷£¬±àÒëGAMESSʱ×îºÃʹÓÃ12.0.0֮ǰ°æ±¾µÄifort¡£

5¡¢lked
./lked  games  00  >&  lked.log  &
²úÉúgamess.00.x£¬ÆäÖÐÊý×Ö00Ϊ×Ô¼ºÉ趨µÄ°æ±¾ºÅ¡£½ÓÏÂÀ´£¬ÔÚconfigure  'rungms' ³É¹¦Ö®ºó¼´¿É×ö²¢ÐмÆËã¡£

6¡¢±à¼­rungms
ÔÚ/gamessĿ¼ÏÂÉèÖÃĿ¼/scr/zcy£¨ÆäÖУ¬scrΪ³ÌÐòÍÆ¼öʹÓõÄÃû³Æ£¬zcyΪÓû§×Ô¼ºÉ趨£©¡£
mkdir  scr
cd  scr
mkdir  zcy
vi  rungms
¶ÔµÚ63¡¢64¡¢65ÐнøÐб༭£¬·Ö±ðÉ趨SCRĿ¼£¬ÓÃÓÚ´æ·Å½Ï´óµÄÁÙʱÎļþ£»É趨USERSCRĿ¼£¬ÓÃÓÚ´æ·Å½ÏСµÄsupplementary outputÎļþ£»É趨GAMESSµÄ°²×°Â·¾¶¡£ÁíÍâµÚ69ÐпÉÒÔÉ趨¼ÆËãʹÓõÄCPUÊýÁ¿¡£
set SCR=/scr/$USER¸ÄΪ
set SCR=/home/zhaochuanyu/gamess/scr/zcy
set USERSCR=~$USER/scr¸ÄΪ
set USERSCR=/home/zhaochuanyu/gamess/scr
set GMSPATH=/u1/mike/games¸ÄΪ
set GMSPATH=/home/zhaochuanyu/gamess
±£´æÐÞ¸Ä

7¡¢ÔËÐÐrunall£¬²âÊÔ°²×°ÊÇ·ñÕýÈ·
   ./runall  00  >&  runall.log  &
ÕâÊÇGAMESSÄÚÖõIJâÊÔ³ÌÐò£¬Ê¹ÓÃ/tests/standardĿ¼ÏµÄ47¸öÊäÈëÎļþ½øÐмÆËã¡£ÔÚÊä³ö½á¹û*.logÎļþËùÔÚµÄĿ¼Ï£¨ÕÕÕâÀïµÄ°²×°·½·¨¼´/gamessĿ¼£©£¬ÔËÐУº
./tests/standard/checktst
¼´¿ÉÀûÓÃGAMESSÄÚÖõļìÑé³ÌÐò¶Ô¼ÆËã½á¹û½øÐмì²é£¬½á¹ûÏÔʾ¡°All jobs terminated normally, now checking detailed numerical results¡±¡°All 47 test results are correct!¡±£¬±íÃ÷°²×°¹ý³ÌÎÞÎ󣬼ÆËã½á¹ûÕýÈ·¡£

8¡¢²¢ÐмÆËãµÄÉèÖÃ
   vi  rungms
   ÔÚ306ÐÐ×óÓÒ¡°if ($NCPUS > 6) set NCPUS=6¡±Ö®ÉϵÄλÖÃÉϼÓÒ»ÐС°case  localhost.localdomain:¡±£¬ÆäÖС°localhost.localdomain:¡±ÊÇÔËÐÐÃüÁîhostnameÖ®ºóµÃµ½µÄ½á¹û¡£
   Õⲿ·ÖÉèÖÃÒªÇó¶Á¶®rungms½Å±¾µÄÒâ˼£¬ÔÚÉæ¼°²¢ÐмÆËãµÄ²¿·Ö½«±¾»úµÄÐÅÏ¢¼ÓÉÏÈ¥¡£ÔÚ×ö²¢ÐмÆËãµÄʱºò¿ÉÒÔÔÚÃüÁîÐÐÖмÓÈëËùÐè½ø³ÌµÄÊýÄ¿£¬Ò²¿ÉÒÔÔÚrungms½Å±¾Öеġ°set NCPUS=¡±´¦Ð޸Ľø³ÌÊý¡£ÔÚÎÒÃǵĻúÆ÷ÖУ¬Ä¿Ç°ËùÄÜʹÓõÄ×î´ó½ø³ÌÊýΪ6£¬Êܽű¾µÄ¿ØÖÆ£¬Ð޸Ľű¾Ó¦¸Ã¿ÉÒÔ¼ÌÐøÔö´ó²¢Ðнø³ÌÊý¡£ÁíÍ⣬¾­¹ý²âÊÔ£¬Ê¹ÓÃ./tests/standard/ Ŀ¼ÏµÄÀý×Ó½øÐв¢ÐмÆË㣬5¡¢23¡¢25¡¢27¡¢32¡¢39¡¢42¡¢45¡¢46¡¢47²»ÄÜÕý³£½øÐУ¬ÕâÒ»µãÔÚGAMESSÎĵµ3_Test ExamplesÖÐÓÐ˵Ã÷£¬²¿·Ö¼ÆËãÊDz»ÄÜ×ö²¢Ðеġ£



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http://muchong.com/bbs/viewthread.php?tid=4597596&fpage=1
http://hi.baidu.com/sobereva/item/f32f0fe84b51220f570f1dc3
http://hi.baidu.com/sobereva/item/f724e964a789ac2768105bd7
http://wiki.klniu.com/zh/GAMESS(US)
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