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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++
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   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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µ°µ°Ð¡Í¯Ð¬: ½ð±Ò+5, лл·ÖÏí 2016-09-04 22:00:42
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31Â¥2016-04-13 01:49:46
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»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄÇ° 50 Ãû )

hearuing

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ÒýÓûØÌû:
20Â¥: Originally posted by tenvatuoi at 2016-03-20 16:56:52
mpirun -np 2 vasp

WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
enter ...

Sorry. mpirun -np 8 ./vasp
It shows the parallel version works.
VASP5.3.5 ²¢Ðа汾+VTST´ÓÍ·±àÒë½Ì³Ì(ÍêÕû°æ)
Screenshot from 2016-03-21 15^%18^%01.png

22Â¥2016-03-21 15:24:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

luzihen

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¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍƼö

nice one!
2Â¥2016-03-10 16:17:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍƼö

¹þ¹þ
3Â¥2016-03-10 19:11:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

obaica

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±¾ÌûÄÚÈݱ»ÆÁ±Î

7Â¥2016-03-11 18:49:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hearuing

гæ (³õÈëÎÄ̳)


ÒýÓûØÌû:
7Â¥: Originally posted by obaica at 2016-03-11 18:49:43
°ï¶¥£¡

лл~~Óлú»á¶à½»Á÷~~
8Â¥2016-03-11 19:26:04
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ÁèÔÆÖ¾123

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¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍƼö

Å£ÈË  Ñ§Ï°ÁË
9Â¥2016-03-11 22:09:38
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¼ÓÓͱ¿µ°

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10Â¥2016-03-11 23:45:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hujiang915

½ð³æ (СÓÐÃûÆø)


¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍƼö

6.ÔÚopenmpiĿ¼ÏÂн¨Ò»¸öopenmpi.sh £¬ÄÚÈÝÈçÏ£¬Ä¿Â¼×Ô¸Ä
export PATH=/usr/local/openmpi/ bin:$PATH
¸Ä
export PATH=/usr/local/openmpi/bin:$PATH
12Â¥2016-03-13 21:56:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hearuing

гæ (³õÈëÎÄ̳)


ÒýÓûØÌû:
12Â¥: Originally posted by hujiang915 at 2016-03-13 21:56:09
6.ÔÚopenmpiĿ¼ÏÂн¨Ò»¸öopenmpi.sh £¬ÄÚÈÝÈçÏ£¬Ä¿Â¼×Ô¸Ä
export PATH=/usr/local/openmpi/ bin:$PATH
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export PATH=/usr/local/openmpi/bin:$PATH

лл¸ü¸Ä~~~
13Â¥2016-03-14 20:45:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sin81

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¡ï¡ï¡ï ÈýÐǼ¶,Ö§³Ö¹ÄÀø

ºÃ£¬/Mark

[ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ]
16Â¥2016-03-18 14:15:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tenvatuoi

гæ (³õÈëÎÄ̳)


¡ï¡ï¡ï ÈýÐǼ¶,Ö§³Ö¹ÄÀø

FC=ifort
then why do we need openmpi?
18Â¥2016-03-20 11:31:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hearuing

гæ (³õÈëÎÄ̳)


ÒýÓûØÌû:
18Â¥: Originally posted by tenvatuoi at 2016-03-20 11:31:45
FC=ifort
then why do we need openmpi?

mpirun -np X vasp
19Â¥2016-03-20 14:58:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tenvatuoi

гæ (³õÈëÎÄ̳)


mpirun -np 2 vasp

WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.148764866847E+03    0.14876E+03   -0.13348E+04   362   0.364E+03
DAV:   1     0.148764866847E+03    0.14876E+03   -0.13348E+04   362   0.364E+03
DAV:   2     0.858040235845E+01   -0.14018E+03   -0.13837E+03   360   0.468E+02
DAV:   2     0.858040235845E+01   -0.14018E+03   -0.13837E+03   360   0.468E+02
DAV:   3    -0.998210317962E+01   -0.18563E+02   -0.18460E+02   398   0.138E+02
DAV:   3    -0.998210317962E+01   -0.18563E+02   -0.18460E+02   398   0.138E+02
DAV:   4    -0.105411779578E+02   -0.55907E+00   -0.55801E+00   404   0.277E+01
DAV:   4    -0.105411779578E+02   -0.55907E+00   -0.55801E+00   404   0.277E+01
DAV:   5    -0.105504774927E+02   -0.92995E-02   -0.92981E-02   392   0.357E+00    0.326E+00

no parallel without mpif90.
20Â¥2016-03-20 16:56:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

379631818

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


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21Â¥2016-03-20 20:35:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bird007

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¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍƼö

°´ÕÕ¸óϵĽ̳̣¬ÎÒ±àÒë´®ÐеÄÒѾ­³É¹¦£¬¶àл
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24Â¥2016-03-25 11:09:53
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bird007

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)


ÒýÓûØÌû:
20Â¥: Originally posted by tenvatuoi at 2016-03-20 16:56:52
mpirun -np 2 vasp

WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
enter ...

ÇëÎÊÕâ¸öÔõô½â¾ö£¿
25Â¥2016-03-25 11:21:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

loyow

½ð³æ (СÓÐÃûÆø)


Çó·ÖÏíÏÂVASP°ü£¬°Ù¶ÈÔÆlloyov£¬ÏÈлл¥Ö÷´óÉñ

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26Â¥2016-04-04 00:30:20
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25Â¥: Originally posted by bird007 at 2016-03-25 11:21:31
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35Â¥2016-04-26 19:45:59
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