Preparations:
First compile openblas according to http://verahill.blogspot.com.au/2012/05/building-nwchem-61-on-debian.html
Next, create e.g. /share/apps/nwchem, like this
sudo mkdir /share/apps/nwchem sudo chmod 755 /share/apps/nwchem
It will allows you to read, write and execute. It will allow group members and 'world' to read and execute, but not write.
If you've already built earlier versions of nwchem you want to skip the steps above.
NWChem:
You will need to go to http://www.nwchem-sw.org/index.php/Download and download version 6.1.1. Using the direct link (http://www.nwchem-sw.org/images/Nwchem-6.1.1-src.2012-06-27.tar.gz) with wget isn't working for me anymore.
Put your Nwchem-6.1.1-src.2012-06-27.tar.gz in /share/apps/nwchem and expand it.
tar xvf Nwchem-6.1.1-src.2012-06-27.tar.gz cd nwchem-6.1.1-src/
Create buildconf.sh
export LARGE_FILES=TRUE export TCGRSH=/usr/bin/ssh export NWCHEM_TOP=`pwd` export NWCHEM_TARGET=LINUX64 export NWCHEM_MODULES="all python" export PYTHONHOME=/opt/rocks export PYTHONVERSION=2.4 export USE_MPI=y export USE_MPIF=y export USE_MPIF4=y export MPI_LOC=/opt/openmpi export MPI_INCLUDE=/opt/openmpi/include export LIBRARY_PATH=$LIBRARY_PATH:/opt/openmpi/lib:/share/apps/openblas export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread" export BLASOPT="-L/share/apps/openblas/lib -lopenblas -lopenblas_nehalem-r0.1.1 -lopenblas_nehalemp-r0.1.1" cd $NWCHEM_TOP/src export FC=gfortran make clean make nwchem_config make FC=gfortran |tee make.log cd ../contrib ./getmem.nwchem
Before running it, edit src/config/makefile.h and change line 1957:
1957 EXTRA_LIBS += -lnwcutil -lpthread -lutil -ldl -lz -lssl
You are now ready to build.time sh buildconf.sh
It took about 15 minutes to build -- a clear improvement over 6.1 for me (30 min+)
Create a default.nwchemrc in your /share/apps/nwchem/nwchem-6.1.1-src/ folder
Then each user can donwchem_basis_library /share/apps/nwchem/nwchem-6.1.1-src/src/basis/libraries/ ffield amber amber_1 /share/apps/nwchem/nwchem-6.1.1-src/src/data/amber_s/ amber_2 /share/apps/nwchem/nwchem-6.1.1-src/src/data/amber_x/ amber_3 /share/apps/nwchem/nwchem-6.1.1-src/src/data/amber_q/ amber_4 /share/apps/nwchem/nwchem-6.1.1-src/src/data/amber_u/ amber_5 /share/apps/nwchem/nwchem-6.1.1-src/src/data/custom/ spce /share/apps/nwchem/nwchem-6.1.1-src/src/data/solvents/spce.rst charmm_s /share/apps/nwchem/nwchem-6.1.1-src/src/data/charmm_s/ charmm_x /share/apps/nwchem/nwchem-6.1.1-src/src/data/charmm_x/
ln -s /share/apps/nwchem/nwchem-6.1.1-src/default.nwchemrc ~/.nwchemrc
You might also want to add nwchem to path -- add
to your ~/.bashrcexport PATH=$PATH:/share/apps/nwchem/nwchem-6.1.1-src export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/openmpi/lib:/share/apps/openblas
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