CPMD with netlib lapack, blas and your own fftw on debian testing

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This is a minor update to my previous post on CPMD. Back in the days I had issue linking to my Openblas libs (got a binary which would not run properly) but I've since had success with the netlib lapack and blas libs.

1. Compile the netlib lapack and blas libraries according to this post: http://verahill.blogspot.com.au/2012/09/compiling-netlibs-lapack-and-blas-on.html

2. Compile the fftw libraries according to this post (ignore the sections on Openblas and Gromacs):
http://verahill.blogspot.com.au/2012/05/gromacs-with-external-fftw3-and-blas-on.html

3. Compile CPMD. We'll be following this post in large parts.
Register with cpmd.org. Once you're approved download the cpmd source to ~/tmp.

sudo apt-get install libopenmpi-dev openmpi-bin

cd ~/tmptar -xvf cpmd-v3_15_3.tar.gzcd CPMD/CONFIGURE

Create the file LINUX-x86_64-DEBIAN:

        IRAT=2     CFLAGS='-c -O2 -Wall'     CPP='/lib/cpp -P -C -traditional'     CPPFLAGS='-D__Linux -D__PGI -D__GNU -DFFT_FFTW3 -DPARALLEL -DPOINTER8'     FFLAGS='-c -O2 -fcray-pointer -fno-whole-file -fsecond-underscore'     LFLAGS='-l:/opt/fftw/fftw-3.3.2/double/lib/libfftw3.a -l:/opt/fftw/fftw-3.3.2/double/lib/libfftw3_mpi.a -l:/opt/fftw/fftw-3.3.2/double/lib/libfftw3_threads.a -I/usr/include -l:/opt/netlib/blas/lib/libnetblas.so -l:/opt/netlib/lapack/lib/liblapack.so -lpthread -lmpi'     FFLAGS_GROMOS='  $(FFLAGS)'       FC='mpif77 -fbounds-check'      CC='mpicc'      LD='mpif77 -fbounds-check'

Next edit ~/tmp/CPMD/wfnio.F and change the following lines:

 15       CHARACTER(len=*) TAG 63         IF(TAG(1:2).EQ.'NI') THEN201       IF(TAG(1:2).NE.'NI') THEN271         IF(TAG(1:2).EQ.'NI') THEN

Now, in ~/tmp/CPMD, run

./mkconfig.sh LINUX-x86_64-DEBIAN > Makefilemakesudo mkdir /opt/cpmdsudo chown $USER /opt/cpmdcp cpmd.x /opt/cpmd

And follow everything below 'Done! Almost.' in this post: http://verahill.blogspot.com.au/2012/07/not-solved-compiling-cpmd-on-debian.html