’nˆę–§’…Œ^ƒGƒŠƒAL”zMƒŠƒNƒ‹[ƒg‚Ģ’nˆę–§’…Œ^LƒhƒRƒCƒNHƒAƒhƒlƒbƒgƒ[ƒN Ads by ƒhƒRƒCƒNH[–³—æ‚Ńz[ƒ€ƒy[ƒW‚šģ¬] [’Ź•ńEķœˆĖ—Š]
[–³—æ‚Ńz[ƒ€ƒy[ƒW‚šģ¬] [’Ź•ńEķœˆĖ—Š]

MacBook Air (Mac OS X 10.8)

  ‚±‚±‚Å‚ĶMac‚Å‚ĢWIEN2k‚ĢƒZƒbƒgƒAƒbƒv‚©‚ēŠī–{“I‚ČŒvŽZ‚Ü‚Å‚š‰šą‚·‚éBŠī–{“I‚É‚Ķ¶—“‚É‚ ‚éƒRƒ“ƒpƒCƒ‹ƒIƒvƒVƒ‡ƒ“‚ĢŽw’č‚šŽQl‚É‚·‚ź‚Ī‚ę‚¢BƒRƒ“ƒpƒCƒ‹‚Ķgfortran‚Ģ‚Ż‚š—p‚¢‚éB
¦‚±‚Ģƒy[ƒW‚ĶƒRƒ“ƒpƒCƒ‹‚Ģ‚Ż‚Å“®ģƒ`ƒFƒbƒN‚š‚µ‚Ä‚¢‚Č‚¢‚Ģ‚Å’ˆÓ‚µ‚Ä‚­‚¾‚³‚¢B

-------------------------------------------------------------------------------
”  WIEN2k Install ( + LAPACK + FFTW3 + OpenMP + OpenMPI + ScaLAPACK)
(MacBook Air, OSX v10.8, 1.7GHz Intel Core i5, 4GB 1600 MHz DDR3, 11-inch, Mid 2012)


  gfortran
1. http://hpc.sourceforge.net -> gcc-4.9-bin.tar.gz
2. sudo tar zxvf $HOME/Downloads/gcc-4.9-bin.tar -C /

  make
0. Apple ID ‚Ģ“o˜^‚š‚µ‚Ä‚­‚¾‚³‚¢B
1. https://developer.apple.com/downloads/index.action# -> Xcode 4.4
2. double-click xcode446938108a.dmg
3. double-click Xcode.app
4. ŠJ‚­
5. Agree
6. Install
7. ƒpƒXƒ[ƒh‚š“ü—Ķ
8. Start Using Xcode
9. Xcode.app -> Xcode -> Preferences... -> Downloads -> command Line Tools
10. Install
11. ƒfƒXƒNƒgƒbƒv‚É‚ ‚éXcode.app‚šƒAƒvƒŠƒP[ƒVƒ‡ƒ“‚É“ü‚ź‚Ü‚·
12. sudo xcode-select -switch /Applications/Xcode.app/Contents/Developer
References
[1] http://choreonoid.org/ja/install/build-macosx.html
[2] http://deepfolte.hatenablog.com/entry/20120225/1330129212

  OpenMPI
1. http://www.open-mpi.org/software/ompi/v1.4/ -> openmpi-1.4.5.tar.gz
2. tar zxvf $HOME/Downloads/openmpi-1.4.5.tar
3. cd open*
4. ./configure
5. make
6. make check
7. sudo make install

  FFTW3
1. http://www.fftw.org/download.html -> fftw-3.3.4.tar.gz
2. tar zxvf $HOME/Downloads/fftw-3.3.4.tar
3. cd fft*
4. ./configure  F77="gfortran -m64 -mtune=native -O2 -fstack-arrays -m64 -fsignaling-nans -funroll-all-loops -mtune=native -ftree-vectorize -ffast-math -fno-protect-parens -msse4.2" CC="gcc -O2 -ffast-math -m64 -ftree-vectorize -mtune=native -funroll-all-loops -msse4.2" MPICC="mpicc -O2 -ffast-math -m64 -ftree-vectorize -mtune=native -funroll-all-loops -msse4.2" --enable-silent-rules --enable-sse2 --enable-mpi --enable-threads
5. make
6. make check

7. sudo make install 

  LAPACK
1. 
http://www.netlib.org/lapack/ -> lapack-3.5.0.tgz
2. tar -zxvf $HOME/Downloads/lapack-3.5.0.tar
3. cp lapack-3.5.0
4. cp make.inc.example make.inc
5 vi make.inc
  
OPTS     = -O2 -frecursive -m64 -fstack-arrays -m64 -fsignaling-nans -funroll-all-loops -mtune=native -ftree-vectorize -ffast-math -fno-protect-parens -msse4.2
  CFLAGS = -O3 -ffast-math -m64 -ftree-vectorize -mtune=native -funroll-all-loops -msse4.2
6. make blaslib
7. make lapacklib
8. sudo ln -s ~/lapack-3.5.0/librefblas.a /usr/local/lib/libblas.a

  sudo ln -s ~/lapack-3.5.0/liblapack.a /usr/local/lib/liblapack.a
¦ ƒRƒ“ƒpƒCƒ‹‚µ’¼‚·‚Ę‚«‚ĶA‚»‚Ģ‘O‚É make clean ‚š“ü—Ķ‚·‚éB

  ScaLAPACK (+BLACS)

ScaLAPACK : http://www.netlib.org/scalapack/
1) tar zxvf $HOME/Downloads/scalapack-2.0.2.tar
2) cd scalapack-2.0.2
3) cp SLmake.inc.example SLmake.inc
4) vi SLmake.inc
  FCFLAGS       = -O3 -m64 -fstack-arrays -m64 -fsignaling-nans -funroll-all-loops -mtune=native -ftree-vectorize -ffast-math -fno-protect-parens -msse4.2
  CCFLAGS       = -O3 -ffast-math -m64 -ftree-vectorize -mtune=native -funroll-all-loops -msse4.2
  BLASLIB       = /usr/local/lib/libblas.a
  LAPACKLIB     = /usr/local/lib/liblapack.a
5) esc
6) :wq

7) make lib
8) sudo ln -s ~/scalapack-2.0.2/libscalapack.a /usr/local/lib/libscalapack.a
¦ ƒRƒ“ƒpƒCƒ‹‚µ’¼‚·‚Ę‚«‚ĶA‚»‚Ģ‘O‚É make clean ‚š“ü—Ķ‚·‚éB

-------------------------------------------------------------------------------
” WIEN2k (WIEN2k_14.2)
1) mkdir WIEN2k_14

2) cd WIEN2k_14
3) cp $HOME/Downloads/WIEN2k_14.2.tar .
4) tar -xvf WIEN2k_14.2.tar
5) gunzip *.gz
6) chmod +x ./expand_lapw
7) ./expand_lapw
8) continue (y/n) y
9) ./siteconfig_lapw
10) 
continue or stop (c/s) c
11) v
12) gfortran
13) gcc
14) 
Current settings:
 O   Compiler options:        -ffree-form -O2 -ffree-line-length-none -mpc80 -fstack-arrays -m64 -fsignaling-nans -funroll-all-loops -mtune=native -ftree-vectorize -ffast-math -fno-protect-parens -msse4.2
 F   FFTW options:            -DFFTW3 -I/usr/local/include
 L   Linker Flags:            $(FOPT) -L/usr/local/lib
 P   Preprocessor flags       '-DParallel'
 R   R_LIB (LAPACK+BLAS):     -llapack -lblas -fopenmp
 FL  FFTW_LIBS: -lfftw3_mpi -lfftw3 -L/usr/local/lib 
15) 
   1. Shared Memory Architecture? (y/n): y

   2. (like taskset -c). Enter N / your_specific_command:
   3. You need to KNOW dedtails about your installed MPI and FFTW ) y
   4. Set MPI_REMOTE to 0 / 1:
   5. Your compiler: mpif90
   6. Please specify whether you want to use FFTW3 (default) or FFTW2  (FFTW3 / FFTW2)

     FFTW3
   7. Please specify the ROOT-path of your FFTW installation (like /opt/fftw3):

     /usr/local
   8. is this correct? enter Y (default) or n: y
   9. Current settings:
      FPOPT(par.comp.options) 
-ffree-form -O2 -ffree-line-length-none -mpc80 -fstack-arrays -m64 -fsignaling-nans -funroll-all-loops -mtune=native -ftree-vectorize -ffast-math -fno-protect-parens -msse4.2
      RP_LIB(SCALAPACK+PBLAS): -lscalapack $(R_LIBS)
16) q
17) a
18) vi userconfig
19) :set nu
  line 87
  < 
set usershell = `getent passwd ${user} | awk -F: '{print $NF}'`
  ---
  > #set usershell = `getent passwd ${user} | awk -F: '{print $NF}'`
  set usershell = bash
20) esc
21) :wq
22) ./userconfig
    emacs -> vi
23) 
Do you want to continue (Y/n)? y
24) Edit .rhosts file now? (y/N) N
25) vi ~/.bashrc
26) :set nu
  line 55
  < 
ulimit -s unlimited
  ---
  > #ulimit -s unlimited
27) esc
28) :wq
29) source ~/.bashrc
30) cd $HOME
/WIEN2k_14/SRC_w2web/htdocs/session
31) change.cgi ‚Ŗ‰ó‚ź‚Ä‚¢‚鏼‡‚ĶALinux‚ʼnš“€‚µ‚½‚ą‚Ģ‚É’u‚«Š·‚¦‚éB
32) cd $HOME/WIEN2k_14/SRC_w2web/htdocs/exec
34) executor.pl ‚Ŗ‰ó‚ź‚Ä‚¢‚鏼‡‚ĶALinux‚ʼnš“€‚µ‚½‚ą‚Ģ‚É’u‚«Š·‚¦‚éB
35) ./w2web

  gnuplot[1] 
1. gnuplot-4.6.6.tar.gz : 
http://www.gnuplot.info -> Download -> http://www.gnuplot.info/download.html
2. tar zxvf $HOME/Downloads/gnuplot-4.6.6.tar
3. cd gnu*
4. ./configure -with-readline-builtin --enable-history-file
5. make
6. sudo make install

[1] http://macwiki.sourceforge.jp/wiki/index.php/gnuplot

  ghostscript
1. download [Ghostscript 9.15 Source]: http://www.ghostscript.com/download/gsdnld.html
2. tar zxvf $HOME/Downloads/ghostscript-9.15.tar
3. cd ghost*
4. configure
5. make
6. sudo make install
gs dosplot_1.ps

ž w2web‚Ģ‘‚«Š·‚¦
x ‚ĢCƒVƒFƒ‹ƒvƒƒOƒ‰ƒ€‚Ŗ“®‚©‚Č‚¢B‚»‚Ģ‚½‚߁A‘‚«Š·‚¦‚š‹­s‚µ‚½B
SRC_w2web/htdocs/exec ‚Å‚Ģ.plƒtƒ@ƒCƒ‹‚ŁAu"xv ‚š u"x_lapwv‚É’uŠ·‚·‚éB

¦ ‚±‚ź‚Ķx ‚Ę x_lapw ‚Ŗ‘S‚­“Æ‚¶“ą—e‚Ģƒtƒ@ƒCƒ‹‚¾‚©‚ē‚Å‚ ‚éB
E ’uŠ·‚·‚éƒtƒ@ƒCƒ‹F initlapw.pl, dos.pl, band.pl(•ĻŠ·ŒćA"x_lapwcrysden"‚š"xcrysden"‚É’uŠ·‚·‚é), fphonons.pl, optic.pl, optimize.pl, rho_save.pl, rho.pl, single.pl, telnes2.pl, telnes3.pl, xspec.pl(•ĻŠ·ŒćA"x_lapwspec"‚š"xspec"‚É’uŠ·‚·‚é)

ž reload in reverse order ‚ŖćŽč‚­“®ģ‚µ‚Č‚¢ź‡
vi ~/.bashrc ‚ɂāAalias tac=tail -r ‚š’Ē‰Į‚·‚é‚©ASRC_w2web/htdocs/util/dayfile.pl ‚ā stdout.pl‚ɂāA$umps = qx( tac $DIR/$CASE.dayfile ); ‚š $umps = qx( tail -r $DIR/$CASE.dayfile ); ‚É‚·‚éB
¦ STDOUT‚ĶSTDOUTƒtƒ@ƒCƒ‹‚Ŗo—Ķ‚³‚ź‚Ä‚¢‚Č‚¢‚Ģ‚ÅŒ©‚ź‚Č‚¢B


ž –ˆ‰ń source ~/.bashrc ‚š“ü—Ķ‚·‚é‚Ģ‚Ŗ–Ź“|‚ȏź‡[1]
1. vi ~/.bash_profile
  if [ -f ~/.bashrc ]; then
    . ~/.bashrc
  fi
2. :wq
[1] https://gist.github.com/disktnk/4104284

  DOS‰ę‘œ‚Ģ•\Ž¦•ū–@
  • dos.pl
line 420
#       $umps = qx(gs -sDEVICE=jpeg -sOutputFile=$plotfile.jpg -dBATCH -dNOPAUSE $DIR/dos.ps);
        $umps = qx(gs -sDEVICE=jpeg -sOutputFile=$plotfile.jpg -dBATCH -dNOPAUSE -r60 -g500x350 -c -20 450 translate 0.8 0.8 scale -90 rotate -f $tempdir/$SID-$$.ps);
        $OUT .= "<br><IMG SRC=/tmp/$SID-$$.jpg><br clear=all>";
        $OUT .= "<A HREF= /tmp/$SID-$$.ps>Download hardcopy in PostScript format<A
>";
-------------------------------------------------------------------------------
” cif2cell
1. download: 
http://cif2cell.sourceforge.net -> 
Download CIF2Cell files
2. tar zxvf $HOME/Downloads/cif2cell-1.2.2.tar
3. cd cif*
4. python setup.py install

environmental setting
1. vi ~/.bashrc
2. 
export PATH=$PATH:$HOME/cif2cell-1.2.2

-------------------------------------------------------------------------------
” fink [1] & XcrySDen
1. download: 
http://www.finkproject.org/download/srcdist.php 
2. tar zxvf $HOME/Downloads/fink-0.38.3.tar
3. cd fin*
4. ./bootstrap
5. all [enter]
6.
. /sw/bin/init.sh
7. fink selfupdate
8. 3
9. fink install xcrysden
10. [enter]
11. vi ~/.bashrc

XCRYSDEN_SCRATCH=/Users/mizutani-lab-Inukai/xcrys_tmp
export XCRYSDEN_SCRATCH
export PATH=$PATH:/sw/bin
12. esc
13. :wq

[1] http://www.stat.phys.titech.ac.jp/SATL_qe_tutorial/preparation.html

xcrysden --with_struct case.struct

” WIEN2k ‚Å [view struct] ‚š“®ģ‚³‚¹‚½‚¢ź‡
1. vi ~/WIEN2k_14/SRC_w2web/htdocs/util/viewxcrys.pl
< $umps = qx(echo $DISPLAY && cd $DIR && ${XCRYSDENDIR}xcrysden --wien_struct $DIR  &);
----
> #$umps = qx(echo $DISPLAY && cd $DIR && ${XCRYSDENDIR}xcrysden --wien_struct $DIR  &);
> $umps = qx(echo $DISPLAY && cd $DIR && /sw/bin/xcrysden --wien_struct $DIR  &);
2. esc
3. :wq


  xcrysden
1. download: 
2. tar zxvf $HOME/Downloads/
XCrySDen-1.5.23-bin-semishared.tar
3. ./xcConfigure

  vi ~/.bashrc
#------------------------------------------------------------------------
# this is for XCRYSDEN 1.5.23; added by XCRYSDEN installation on
# 2015”N 1ŒŽ15“ś –Ų—j“ś 11Žž19•Ŗ13•b JST
#------------------------------------------------------------------------
XCRYSDEN_TOPDIR=$HOME/XCrySDen-1.5.23-bin-semishared
XCRYSDEN_SCRATCH=$HOME/xcrys_tmp
export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH
PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:$XCRYSDEN_TOPDIR/util"

XCRYSDEN_SCRATCH=$HOME/xcrys_tmp
export XCRYSDEN_SCRATCH
export PATH=$PATH:/sw/bin
-------------------------------------------------------------------------------
” Abinit (1 CPU calculation)
1. download: 
http://www.abinit.org -> ABINIT package -> List all releases.... -> ABINIT 7.8.1 -> Sources and complete tests
2. tar zxvf $HOME/Downloads/abinit-7.8.1.tar
3. cd abinit*
4. vi build.ac
-----

FC="gfortran"
F77="gfortran"
FCFLAGS="-O2 -fstack-arrays -m64 -fsignaling-nans -funroll-all-loops -mtune=native -ftree-vectorize -ffast-math -fno-protect-parens -msse4.2 -g -ffree-line-length-none"
CC="gcc"
CFLAGS="-O2 -ffast-math -m64 -ftree-vectorize -mtune=native -funroll-all-loops -msse4.2 -g -ffree-line-length-none"
CXX="g++"
CXXFLAGS="-O2 -ffast-math -m64 -ftree-vectorize -mtune=native -funroll-all-loops -msse4.2 -g -ffree-line-length-none"
enable_optim="aggressive"
enable_gw_dpc="yes"
enable_64bit_flags="yes"
with_linalg_flavor="netlib"
with_linalg_libs="-L/usr/local/lib -llapack -lblas"
-----
5. ./configure --with-config-file=./build.ac
6. make
7. sudo make install

¦ see doc/config/build-config.ac

  test
1. cd tests
2. ./runtests.py fast

Test suite completed in 30.33 s (average time for test = 2.53 s, stdev = 2.66 s)
failed: 0, succeeded: 11, passed: 0, skipped: 0, disabled: 0
[fast][t27-t28-t29] has run_etime 8.47 s
Suite   failed  passed  succeeded  skipped  disabled  run_etime  tot_etime
fast         0       0         11        0         0      27.81      29.83
Test suite results in HTML format are available in Test_suite/suite_report.html
-------------------------------------------------------------------------------
” Abinit (OpenMPI)


  OpenMPI
1. http://www.open-mpi.org/software/ompi/v1.4/ -> openmpi-1.4.5.tar.gz
2. tar zxvf $HOME/Downloads/openmpi-1.4.5.tar
3. cd open*
4. ./configure --prefix=/usr/local/lib/openmpi
5. make
6. make check
7. sudo make install
8. vi ~/.bashrc

export PATH=/usr/local/lib/openmpi:$PATH
export LD_LIBRARY_PATH=/usr/local/lib/openmpi:$LD_LIBRARY_PATH

1. download: http://www.abinit.org -> ABINIT package -> List all releases.... -> ABINIT 7.8.1 -> Sources and complete tests
2. tar zxvf $HOME/Downloads/abinit-7.8.1.tar
3. cd abinit*
4. vi build.ac
-----

#FC="gfortran"
#F77="gfortran"
FC="mpif90"
F77="mpif90"
FCFLAGS="-O2 -fstack-arrays -m64 -fsignaling-nans -funroll-all-loops -mtune=native -ftree-vectorize -ffast-math -fno-protect-parens -msse4.2 -g -ffree-line-length-none"
#CC="gcc"
CC="mpicc"
CFLAGS="-O2 -ffast-math -m64 -ftree-vectorize -mtune=native -funroll-all-loops -msse4.2 -g -ffree-line-length-none"
#CXX="g++"
CXX="mpicxx"
CXXFLAGS="-O2 -ffast-math -m64 -ftree-vectorize -mtune=native -funroll-all-loops -msse4.2 -g -ffree-line-length-none"
#enable_optim="standard"
enable_optim="aggressive"
enable_gw_dpc="yes"
enable_64bit_flags="yes"
#with_trio_flavor="netcdf+etsf_io+fox"
#with_dft_flavor="atompaw+bigdft+libxc+wannier90"
with_dft_flavor="wannier90"
#with_linalg_flavor="netlib"
#with_linalg_libs="-L/usr/local/lib -llapack -lblas"
#with_fft_flavor="fftw3"
#with_fft_libs="-L/usr/local/lib -lfftw3_threads -lfftw3"
#with_fft_incs="-I/usr/local/include"
enable_mpi="yes"
enable_mpi_io="yes"
with_mpi_prefix="/usr/local/lib/openmpi"
with_linalg_flavor="netlib"
with_linalg_libs="-L/usr/local/lib -lscalapack -llapack -lblas"
#with_fft_flavor="fftw3-mpi"
#with_fft_libs="-L/usr/local/lib -lfftw3_mpi -lfftw3_threads -lfftw3"
#with_fft_incs="-I/usr/local/include"
-----
5. ./configure --with-config-file=./build.ac
6. make
7. sudo make install

¦ see doc/config/build-config.ac

  test
1. cd tests
2. ./runtests.py -j 4 fast

Test suite completed in 14.54 s (average time for test = 3.46 s, stdev = 3.11 s)
failed: 0, succeeded: 11, passed: 0, skipped: 0, disabled: 0
Suite   failed  passed  succeeded  skipped  disabled  run_etime  tot_etime
fast         0       0         11        0         0      38.01      41.15
Test suite results in HTML format are available in Test_suite/suite_report.html
-------------------------------------------------------------------------------
” PWscf (
OpenMPI + FFTW3)
1. download: 
http://www.quantum-espresso.org -> DOWNLOAD -> http://www.quantum-espresso.org/download/ -> download page -> http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18
1) tar zxvf $HOME/Downloads/espresso-5.1.tar
2) cd esp*
3) tar zxvf $HOME/Downloads/tddfpt*
  tar zxvf $HOME/Downloads/pwcond*
  tar zxvf $HOME/Downloads/atomic*
  tar zxvf $HOME/Downloads/GWW*
  tar zxvf $HOME/Downloads/PWgui*
  tar zxvf $HOME/Downloads/PHonon*
  tar zxvf $HOME/Downloads/neb*
  tar zxvf $HOME/Downloads/xspectra*
4) ./configure FC="mpif90" FCFLAGS="-O3 -fstack-arrays -m64 -fsignaling-nans -funroll-all-loops -mtune=native -ftree-vectorize -ffast-math -fno-protect-parens -msse4.2 -g -ffree-line-length-none" FFLAGS="-O3 -fstack-arrays -m64 -fsignaling-nans -funroll-all-loops -mtune=native -ftree-vectorize -ffast-math -fno-protect-parens -msse4.2 -g -ffree-line-length-none" --with-internal-lapack --with-internal-blas --with-scalapack=no
5) make all

  ŽĄs•ū–@
1. mpirun -np 4 ~/espresso-5.1/bin/pw.x case.out

  PWgui
1. 
~/espresso-5.1/PWgui-5.1/pwgui &

  test
1. tar zxvf $HOME/Downloads/espresso-4.3.2-examples.tar
2. ’†g‚š‘S‚ăRƒs[‚·‚éBƒXƒLƒbƒv‚ąs‚¤B
3. cd tests
4. 
check-pw.x.j
Total wall time (s) spent in this run:  681.37
Reference                            :  851.06
5. mpirun -np 4 check-pw.x.j
Total wall time (s) spent in this run:  217.87
Reference                            :  232.38
Total wall time (s) spent in this run:  146.63
Reference                            :  367.18
Total wall time (s) spent in this run:  141.29
Reference                            :  276.13
Total wall time (s) spent in this run:  204.18
Reference                            :  296.64

  compiling case 2
  • ./configure FC="mpif90" FCFLAGS="-O3 -fstack-arrays -m64 -fsignaling-nans -funroll-all-loops -mtune=native -ftree-vectorize -ffast-math -fno-protect-parens -msse4.2 -g -ffree-line-length-none" FFLAGS="-O3 -fstack-arrays -m64 -fsignaling-nans -funroll-all-loops -mtune=native -ftree-vectorize -ffast-math -fno-protect-parens -msse4.2 -g -ffree-line-length-none" --with-internal-lapack --with-internal-blas --with-scalapack=no EXTLIB_FLAGS="-O2 -fstack-arrays -m64 -fsignaling-nans -funroll-all-loops -mtune=native -ftree-vectorize -ffast-math -fno-protect-parens -msse4.2 -g -ffree-line-length-none"
  • check-pw.x.j
Total wall time (s) spent in this run:  647.13
Reference                            :  851.06
-------------------------------------------------------------------------------
”
SPR-KKR (unsuccess)

” xband
1) mkdir sprkkr
2) cd sprkkr
3) cp $HOME/Downloads/xband_6.3.tar ./sprkkr
4) tar -zxvf xband_6.3.tar
5) cd xband
6) gedit ~/.bashrc
   export XBANDPATH=$HOME/sprkkr/xband
   export PATH=$PATH:$XBANDPATH:
   export XLIB_SKIP_ARGB_VISUALS=1
7) gfortran case
   geometry/MakefileFFC=ifort -> FC=gfortran
   graphics/makefileFFC=ifort -> FC=gfortran
   spheres/makefileFFC=ifort -> FC=gfortran
   symmetry/makefileFFC=ifort -> FC=gfortran
8) bash
9) xband

” SPRKKR 6.3
1) cp $HOME/Downloads/sprkkr6.3.2pub20121219.tgz ./sprkkr
2) cd sprkkr
3) tar -zxvf sprkkr6.3.2pub20121219.tgz
4) cp make.inc_example make.inc
5) vi make.inc
  LIB=-L/usr/local/lib -llapack -lblas
  INCLUDE = -I/usr/local/include
  FFLAGS =  -O2 -msse4.2 -ffast-math
  FC = mpif90 -c $(FFLAGS) $(INCLUDE)
  LINK = mpif90 $(FFLAGS) $(INCLUDE)
6) make scfmpiisingle type: make scf )
   ć‹L‚Ģģ‹Ę‚Å binary ‚Ŗģ¬‚³‚ź‚éBPC‚Ŗ 4 core ‚Ģź‡‚Ķ‰ŗ‹L‚Ę‚Č‚é
    mpirun -np 4 kkrscf6.3MPI *.inp > OUTPUT
7) ‚±‚Ģ‘¼‚É‚ąƒvƒƒOƒ‰ƒ€‚šģ¬‚·‚邱‚Ę‚Ŗ‚Å‚«‚é
   a) make all
     gen, scf, embgen, embscf ‚Ŗģ¬‚³‚ź‚é
   b) make allmpi
     scfmpi, embscfmpi, specmpi ‚Ŗģ¬‚³‚ź‚é
   c) Makefile ‚šŒ©‚é‚Ęˆź‰ž‰ŗ‹L‚ĢƒRƒ}ƒ“ƒh‚Ŗ‚ ‚é
     make genmpi, make embscfmpi, make chi,
    make opm, make opmmpi, make spec
-------------------------------------------------------------------------------
” Akai-KKR
1. download: http://kkr.phys.sci.osaka-u.ac.jp/jp/
2. tar zxvf $HOME/Downloads/cpa2002v009c.tar
3. cd cpa*
4. touch source/*.f
5. vi makefile
  omp = 
  nomp = 
  fort = gfortran
  flag = -m64 -O2 -funroll-loops -msse4.2
6. make
7. gfortran source/gpd.f -o gpd

  using
specx < in/fe2val
specx < in/fe2val > out/fe2val_dos
./gpd out/fe2val_dos

source/specx.f
      parameter
     & (natmmx=10, ncmpmx=10, msizmx=99, mxlmx=3, nk1x=500, nk3x=50,
     & msex=201, ngmx=15, nrpmx=650, ngpmx=650, npmx=350, msr=400)
-------------------------------------------------------------------------------
”
OpenMX
1) tar zxvf openmx3.7.tar
2) cp ./patch3.7.8.tar.gz openmx3.7/source
3) cd openmx3.7/source
4) tar zxvf patch3.7.8.tar
5) gedit makefile
  CC=mpicc -O3 -ffast-math -m64 -msse4.2 -funroll-loops -fopenmp -mtune=native -I/usr/local/include
  FC=mpif90 -O3 -ffast-math -m64 -msse4.2 -funroll-loops -fopenmp -mtune=native -I/usr/local/include
  LIB=-L/usr/local/lib -lfftw3 -llapack -lblas -lmpi_f77 -lmpi_f90 -lgfortran
6) make install
7) test
  cd ../work
  mpirun -np 1 openmx Methane.dat -nt 1 > met.std &
8) test
  mpirun -np 4 openmx -runtest -nt 1
uruntest.resultvā‘Ī·•Ŗ(diff Utot)‚Ŗ¬”“_ˆČ‰ŗ‚VŒ…ˆČ“ą‚Å‚ ‚ź‚ĪƒCƒ“ƒXƒg[ƒ‹‚Ķ³ķ‚ɍs‚ķ‚ź‚½‚Ę”»’f‚Å‚«‚Ü‚·B
9) cd ../source
  make DosMain
  make OpticalConductivityMain
  make TranMain
  make polB
  make jx
  gcc bandgnu13.c -lm -o bandgnu13
  cp bandgnu13 ../work/bandgnu13
„ before retry
make clean
-------------------------------------------------------------------------------
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