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[×ÊÔ´] VASP5.3.5 ²¢Ðа汾+VTST´ÓÍ·±àÒë½Ì³Ì(ÍêÕû°æ)

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ϵͳ£ºUbuntu14.04
1.ÒÔÏÂÈí¼þÐèÒª×ÔÐе¥¶À°²×°
sudo apt-get install build-essential
sudo apt-get install gcc-multilib
sudo apt-get install libstdc++5
sudo apt-get install openjdk-6-jre-headless
ÒÔÏÂΪ12.04ϵͳĬÈÏ×Ô´ø£¬½¨Òé¼ì²é£¬Ê¹ÓÃg++ -vÖ®ÀàµÄ´úÂ룻עÒâgccºÍg++µÄ°æ±¾Ó¦Ò»Ö¡£
sudo apt-get install g++
ÒÔÏÂÊÓÇé¿ö°²×°¡£
#°²×°amd64°æ±¾µÄ±àÒëÆ÷Ò²ÐèҪһЩ32λ¿âÖ§³Ö£¬Ê¹ÓÃÃüÁî°²×°£º
   sudo apt-get install ia32-libs
    sudo apt-get install lib32stdc++6
    sudo apt-get install libc6-dev-i386
    sudo apt-get install g++-multilib

¶þ.°²×°inter fortran compiler 2013
1. ÏÂÔØ£¬http://pan.baidu.com/s/1o6sPd8m
2. cd Ŀ¼ ./install.sh
3.ENTER
4.view license,һ·¿Õ¸ñ£¬×îºóaccept
5.Alternative activation, use a license file, provide the full path, ÊäÈ룺Ŀ¼/licÎļþÃû £¨¾ßÌåÄÚÈÝ¿ÉÄÜÓгöÈ룩
6.Ŀ¼ÒÑ´æÔÚ£¬overwrite yes¡£
7.¼ÓÈë»·¾³Â·¾¶£¬ÔÚÖ÷Ŀ¼Ï£¨Í¨³£Îª/home/ÄãµÄÓû§Ãû£¬Ò²¾ÍÊÇ´ò¿ªÖÕ¶ËʱÏÔʾµÄ·¾¶)°´ctrl+h,ÏÔʾÒþ²ØÎļþ£¬´ò¿ª.bashrc, ÔÚ×îºó²åÈë
  source /opt/intel/bin/compilervars.sh intel64
   source /opt/intel/mkl/bin/mklvars.sh intel64 lp64
£¨¸ù¾ÝÇé¿ö¸Ä´úÂëĿ¼£¬32λÓÃia32, 64λÓÃintel64£¬ÕâÀïÎÒ°²×°µÄÊÇ64λϵͳ¡££©
8.source ~/.bashrc £¨ÒÔºóÈô³öÏÖ make£ºÕÒ²»µ½ifort£¬gfortran ÃüÁî¡¢ÎļþÖ®ÀàµÄ£¬ÔÙsource .bashrcһϾͺÃÁË£©
9.ÑéÖ¤£ºwhich ifortÏÔʾ·¾¶;
  ²âÊÔ£ºÐ½¨Îı¾Îĵµ£¬ÎļþÃûhello.f90£¬Îı¾ÈçÏ£º
     program main
        write(*,*) "hello"
        stop
        end
ÖÕ¶ËÊäÈ룺cd Ŀ¼£¬ifort -o hello hello.f90£¬ÔËÐÐ./hello, ³öÏÖhello.

Èý.°²×°fftw (ÕâÀïÎÒÊÇÑ¡Ôñµ¥¶À°²×°µÄ£¬´ó¼Ò¿ÉÒÔ°´ÕÕÆäËû½Ì³ÌËùʾ£¬ÓÃ×Ô´øµÄfftw£¬ÏàÓ¦µÄ¸ü¸ÄmakefileµÄÄÚÈÝ)
1.ÏÂÔØ£ºhttp://www.fftw.org/
2.½âѹ
3.cd Ŀ¼
4. ./configure --prefix /usr/local/fftw
5.make
6.make install
7.°Ñ³õʼÏÂÔØÎļþ¼Ðfftw/api/fftw3.f¿½±´µ½VASP.5.3Îļþ¼ÐÏÂ.

ËÄ£®°²×°Openmpi
1. ÔÚÍøÉÏhttp://www.open-mpi.org/software/ompi/v1.6/ ,ÏÂÔØopenmpi-1.6.5.tar.gz
2. ½âѹ
3.cd Ŀ¼
4. sudo ./configure --prefix=/usr/local/openmpi CC=gcc CXX=c++ F77=(/ÍêÕû·¾¶/)ifort FC=(/ÍêÕû·¾¶/)ifort (Èç¹ûÏÔʾifortÎÞ·¨¹¤×÷£¬ÕâÀïÌí¼ÓÍêÕû·¾¶)
5.make all install
6.ÔÚopenmpiĿ¼ÏÂн¨Ò»¸öopenmpi.sh £¬ÄÚÈÝÈçÏ£¬Ä¿Â¼×Ô¸Ä
export PATH=/usr/local/openmpi/ bin:$PATH
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/openmpi/lib:$LD_LIBRARY_PATH
export MANPATH=/usr/local/openmpi/share/man:$MANPATH
È»ºóÔÚhomeĿ¼.bashrc²åÈë
source /usr/local/openmpi/openmpi.sh
×îºó source ~/.bashrc
7.²âÊÔOpenmpiÊÇ·ñ°²×°³É¹¦¡£
  1).ÑéÖ¤: which mpirun, mpic++, mpif77,mpif90µÈ£¬Ó¦ÏÔʾ/home/txc/install/openmpi-1.6.5/bin/mpirun Ö®Àà
  2)²âÊÔ: cd Ŀ¼/examples
              make
              mpirun -np 2 hello_c £¨2Ϊ˫ºË£©
         Ó¦³öÏÖ£º
        Hello, world, I am 0 of 2
             Hello, world, I am 1 of 2

Îå.°²×°vasp 5.3.5
£¨ÖØÒª£ºÃ¿´ÎÐÞ¸ÄÁËmakefile.linux_ifc_P4ºó£¬½¨ÒéɾµôÕû¸ö5.3»òÕß5.libµÄÎļþ¼ÐÖØвåÈëmakefile.linux_ifc_P4£¬È»ºó½øÐÐÖØа²×°£»5.3µÄÎļþ¼Ð»¹Ðè²åÈëfftw3.f£©
1.ÏÂÔØ£¬½âѹ
2.ÐÞ¸Ä vasp.5.lib ϵÄmakefile.linux_ifc_P4Îļþ
   CPP     = gfortran -E -P -C $*.F >$*.f (ÕâÀïʹÓÃgfortran,²»ÒªÎÊÎÒΪʲô£¬ÐèÒªÌáÇ°sudo apt-get install gfortran)
     FC=ifc¸ÄΪ FC=ifort
     FFLAGS = -O2 -FI
3.cd Ö÷Ŀ¼, source ~/.bashrc
4. cd vasp.5.libĿ¼
5.cp makefile.linux_ifc_P4 makefile
6.make£¨³É¹¦Ó¦Éú³Élibdmy.a£¬Îļþ´óСΪ120KB)
7.ÐÞ¸Ä vasp.5.3ϵÄmakefile.linux_ifc_P4Îļþ (-L£ºÖ¸¶¨lib¿â·¾¶£¬-l£ºÖ¸¶¨¿âÎļþÃû,¾ßÌåĿ¼×ÔÐÐÐÞ¸Ä)
  ÏêϸÐ޸ļû¸½¼þÀïµÄmakefile.linux_ifc_P4£¨ÕâÀïΪÁË°²×°VTST, ÔÚsourceÀïÒѾ­Ìí¼ÓÁ˲¿·Öº¯Êý¿â£¬ÔÚºóÃæºó˵µ½£©
8.°Ñfftw/api/fftw3.f¿½±´µ½VASP.5.3Îļþ¼ÐÏÂ
9. Ìí¼ÓVTST.
     1)ÔÚVTST¹ÙÍøÉÏÏÂÔØvtstcodeÒÔ¼°vtstscriptsÎļþ¼Ð£¬http://theory.cm.utexas.edu/vtsttools/installation.html.
     2)½«vtstcodeÒÔ¼°vtstscriptsÎļþϵÄËùÓÐÎļþ£¬È«²¿¸´ÖƵ½vasp5.3Îļþ¼ÐÏ£¬¸²¸Ç¡£
   3)¸ü¸Ämain.FÎļþ
     CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
        LATT_CUR%A,LATT_CUR%B,IO%IU6)
       ¸ÄΪ
     CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
        TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
     4) ÔÚmakefile.linux_ifc_P4ÎļþÖУ¬×îºóµÄsouce, ÔÚchain.o֮ǰÌí¼Ó(¸½¼þÀïÎÒÒÑÌí¼Ó)
     bfgs.o dynmat.o  instanton.o  lbfgs.o sd.o   cg.o dimer.o bbm.o \
        fire.o lanczos.o neb.o  qm.o opt.o
10.cd Ö÷Ŀ¼, source ~/.bashrc
11.cd vasp.5Ŀ¼
12.cp makefile.linux_ifc_P4 makefile
13.make£¨µÈ´ý10·ÖÖÓ×óÓÒ£¬³É¹¦Ó¦Éú³ÉÃûΪ vasp µÄ¿ÉÖ´ÐгÌÐò)
Done!

Ìرð¸Ðл£º
1. luzihenµÄÌû×Ó http://muchong.com/bbs/viewthread.php?tid=7989994
2. txcokokokµÄÌû×Óhttp://muchong.com/bbs/viewthread.php?tid=7943283&authorid=2243418
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  • 2016-03-10 16:02:45, 16.24 K

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shirun0706

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ÒýÓûØÌû:
25Â¥: Originally posted by bird007 at 2016-03-25 11:21:31
ÇëÎÊÕâ¸öÔõô½â¾ö£¿...

same problem occurred on my PC
35Â¥2016-04-26 19:45:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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