__TOC__
== Download from ==
Download from:<br>
== Install Minfx and Bmrblib and mpi4py ==
Remember to check, if there are newer versions of # [[http://download.gna.org/minfx minfxMinfx#Install | Minfx]] and # [http://download.gna.org/bmrblib bmrblib[Bmrblib#Install | Bmrblib]]. <br>The # [https://gna.org/projects/minfx/ minfx[Mpi4py#Install | Mpi4py]] and == Scripts to run relax ==See [[https://gnaInstallation_linux#mpi4py | linux mpi4py installtion]] if you want to run multi processor mode.org/projects/bmrblib/ bmrblib] libraries can be installed Here we have one computer, with 24 cores, called '''haddock'''.We want to have the users logon on all Linux systems by typing:to haddock, when they want to do multi-core calculations. Make these scripts available somewhere in PATH. For private single computer
<source lang="bash">
# Switch to !/bin/tcsh # Set the lax version used for this script.set RELAX=/sbinlab2/software user/NMR-relax/relax_trunk/relax su software# Run relax in multi processor mode.set RELAXRUN="$RELAX $argv"
# Activate python
ap
$RELAX $argv</source> For multi core computations.<source lang="bash"># Downloadcd $HOME!/bin/Downloadstcsh
wget http:# Set the lax version used for this script.set RELAX=/sbinlab2/software/download.gna.orgNMR-relax/minfxrelax_trunk/minfx-1.0.6.tar.gztar -xzf minfx-1.0.6.tar.gzcd minfx-1.0.6#Then eitherpip install .cd ..relax
wget http# Set number of available CPUs.#set NPROC=`nproc`set NPROC=5set NP=`echo $NPROC + 1 | bc ` # Run relax in multi processor mode.set RELAXRUN="/usr/lib64/openmpi/bin/mpirun -np $NP $RELAX --multi='mpi4py' $argv" # Check machine, since only machine haddock have openmpi-devel installedif ( $HOST != "haddock") then echo "You have to run on haddock. I do it for you" ssh haddock -Y -t "cd $PWD; ap; $RELAXRUN; /bin/tcsh"else # Activate python ap /usr/lib64/openmpi/bin/mpirun -np $NP $RELAX --multi='mpi4py' $argvendif</source> == Compile program issues with scons ==<source lang="bash"># Go into install directorytcshset IND=/sbinlab2/software/python-enthought-dis/canopy-1.4.0-full-rh5-64cd $IND # setenv PYTHON_LIBRARY XXXXX/libpython2.7.so# libpython2.7.sofind . -name libpython2.7.so -type f./appdata/canopy-1.4.0.1938.rh5-x86_64/lib/libpython2.7.so./appdata/canopy-1.4.0.1938.rh5-x86_64/lib/python2.7/config/libpython2.7.so./Canopy_64bit/User/lib/libpython2.7.so./Canopy_64bit/System/lib/libpython2.7.so # setenv PYTHON_EXECUTABLE XXXXX/python2.7# find . -name python\*# find . -name python -type f# find . -name python2.7 -type f./appdata/canopy-1.4.0.1938.rh5-x86_64/bin/python2.7./Canopy_64bit/User/bin/python./Canopy_64bit/User/bin/python2.7./Canopy_64bit/System/bin/python./Canopy_64bit/System/bin/python2.7 # setenv PYTHON_INCLUDE_DIR XXXX/# find . -name Python.h -type f./appdata/canopy-1.4.0.1938.rh5-x86_64/include/python2.7/Python.h</source> === Python.h ===<source lang="bash">[tlinnet@tomat disp_spin_speed]$ sconsscons:Reading SConscript files ...scons: done reading SConscript files.scons: Building targets ...gcc -o target_functions/relax_fit.os -c -I/downloadsbinlab2/software/python-enthought-dis/canopy-1.gna4.org0-full-rh5-64/bmrblibCanopy_64bit/bmrblibUser/include/python2.7 -fPIC target_functions/relax_fit.ctarget_functions/relax_fit.c:21:20: error: Python.h: No such file or directorytarget_functions/relax_fit.c:30: error: expected '=', ',', ';', 'asm' or '__attribute__' before '*' tokentarget_functions/relax_fit.c:79: error: expected '=', ',', ';', 'asm' or '__attribute__' before '*' tokentarget_functions/relax_fit.c:117: error: expected '=', ',', ';', 'asm' or '__attribute__' before '*' tokentarget_functions/relax_fit.c:142: error: expected '=', ',', ';', 'asm' or '__attribute__' before '*' tokentarget_functions/relax_fit.c:153: error: expected '=', ',', ';', 'asm' or '__attribute__' before '*' tokentarget_functions/relax_fit.c:171: error: expected '=', ',', ';', 'asm' or '__attribute__' before 'relax_fit_methods'target_functions/relax_fit.c: In function 'initrelax_fit':target_functions/relax_fit.c:227: error: 'relax_fit_methods' undeclared (first use in this function)target_functions/relax_fit.c:227: error: (Each undeclared identifier is reported only oncetarget_functions/relax_fit.c:227: error: for each function it appears in.)scons: *** [target_functions/relax_fit.os] Error 1scons: building terminated because of errors.</source>Then try<source lang="bash">#setenv PYTHON_LIBRARY $IND/appdata/canopy-1.4.0.31938.rh5-x86_64/lib/libpython2.tar7.gzsotar #setenv PYTHON_EXECUTABLE $IND/appdata/canopy-xzf bmrblib1.4.0.1938.rh5-x86_64/bin/python2.7setenv PYTHON_INCLUDE_DIR $IND/appdata/canopy-1.4.0.31938.tarrh5-x86_64/include/python2.gz7cd bmrblib</source> Setting system environment variable '''PYTHON_INCLUDE_DIR''' to point to the dir with '''Python.h''' solved the problem. === For MAC ======= Python.h ====<source lang="bash">echo "PYTHON_INCLUDE_DIR=/Applications/Canopy.app/appdata/canopy-1.4.0.31938.macosx-x86_64/Canopy.app/Contents/include/python2.7" >> $HOME/.bash_profile echo "export PYTHON_INCLUDE_DIR" >> $HOME/.bash_profile</source> ==== Wx program running on Canopy 1.4 on OS X "Please run with a Framework build of python" ====pip install See https://support.enthought.com/entries/22601196-wxPython-2-8-and-2-9 to fix it. === For Linux ======= Python.h ====<source lang="bash">setenv PYTHON_INCLUDE_DIR /sbinlab2/software/python-enthought-dis/canopy-1.4.0-full-rh5-64/appdata/canopy-1.4.1.1975.rh5-x86_64/include/python2.7 # Orcd /sbinlab2/software/python-enthought-dis/canopy-1.4.0-full-rh5-64/appdata/canopy-1.4.1.1975.rh5-x86_64/includeln -s /sbinlab2/software/python-enthought-dis/canopy-1.4.0-full-rh5-64/appdata/canopy-1.4.1.1975.rh5-x86_64/include/python2.7 python2.7</source>
wget https== See also ==[[Category://bitbucket.org/mpi4py/mpi4py/downloads/mpi4py-1.3.1.tar.gzInstallation | Installation category]]tar -xzf mpi4py-1.3.1.tar.gzcd mpi4py-1.3.1pip install .[[Category:Installation]]