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Siesta Installation

To build the Siesta computational chemistry software on Ubuntu 12.04, the following steps are required: 1. Install prerequisites like a Fortran compiler, BLAS, LAPACK libraries using apt-get. 2. Unpack the software, change to the Obj directory, and run obj_setup.sh to populate directories. 3. Run the configure script to create an arch.make file for building. 4. Build the software by running make, optionally passing "COMP_LIBS += libsiestaLAPACK.a" if configure fails. 5. Run tests by changing to Tests/ and running make.

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Baharul Laskar
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600 views1 page

Siesta Installation

To build the Siesta computational chemistry software on Ubuntu 12.04, the following steps are required: 1. Install prerequisites like a Fortran compiler, BLAS, LAPACK libraries using apt-get. 2. Unpack the software, change to the Obj directory, and run obj_setup.sh to populate directories. 3. Run the configure script to create an arch.make file for building. 4. Build the software by running make, optionally passing "COMP_LIBS += libsiestaLAPACK.a" if configure fails. 5. Run tests by changing to Tests/ and running make.

Uploaded by

Baharul Laskar
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Your underlying question seems to be "How do I build the siesta computational chemistry software

on Ubuntu 12.04?". Here's what worked for me (YMMV - depending what pre-existing software is
installed on your system):
1. Install the pre-requisites - for me these were a Fortran compiler, plus regular and MPI
versions of the BLAS and LAPACK libraries, which I did as
sudo apt-get install gfortran libatlas-dev liblapack-dev libscalapack-mpi-
dev

2. Unpack the software and change to the Obj directory


tar xf siesta-4.1-b1.tar.gz
cd siesta-4.1-b1/Obj

3. As indicated in the Obj/README file, run the provided script to populate the directory,
../Src/obj_setup.sh

4. As suggested by the script, run the provided configure script to create a suitable
arch.make file
../Src/configure

If you're still interested in the answers to your questions (2) and (3) at this point, you
can look into the created arch.make file to see the automatically configured values

5. Build the software


At this point, you should be ready to make, however it appears that the configure step
doesn't quite take care of everything since it fails with the message
SIESTA: dc_lapack.a has been deprecated in favor of:
COMP_LIBS += libsiestaLAPACK.a
Please update your arch.make file accordingly...

Although you could edit the arch.make file, IMHO it's simpler for such a small change to
pass the variable definition on the make command line
make "COMP_LIBS += libsiestaLAPACK.a"

6. If the build completes successfully, you can run the provided tests by changing to the
Obj/Tests directory and running make there
cd Tests/
make

The tests may take considerably more time than the build.

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