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Bennett & Rappe Pseudopotential Library

LDA

GGA

Latest release

Version 3.8 - April 4, 2014

View the 3.7 -> 3.8 Changelog

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Installation of Opium - Using a precompiled binary or installing from source.

Prerequisites

Using a precompiled binary (recommended)

  • Opium is available as a statically compiled binary for both Linux/x86 and MacOSX platforms. If you want to If you use a platform other than this, then you will have to compile the package from the source following the next section.

Compiling Opium from source

Validation of your Opium installation:


Untarring the Opium package

During the first step the source tree need to be extracted from the downloaded tarball. Since the untar command will put the source tree into a directory with the same name as the tarball you do not need to create any special directory. Simply type tar xzvf opium-version.tgz to extract the source tree. If your tar command does not understand the 'z' flag you need to first 'gunzip' and then 'untar'. In either case a opium-version sub-directory will be created relative to where you executed the untar command.
Configure
Once the source tree has been extracted the makefiles must be configured. Change into the opium-version sub-directory that was generated during the 'untar' process. This is where the configure command needs to be executed. In general, typing ./configure will create a set of makefiles that are sufficient for your platform.

Note: Opium requires both a C and Fortran compiler to build. Currently, Opium does not work with g77. Intel's Fortran and C compilers are both free and can compile Opium. Another alternative is f2c and fort77. Both are available as rpm's from rpmfind .

To take advantage of the graphical features of Opium, the plotting program Grace must also be installed. Grace can be downloaded from its homepage and rpm's are also available via rpmfind .

Running configure with the following command line arguments will result in customized compiler options:

argumentmeaningexamples
--helpdisplay configure help
CC=C compilerCC=gcc
CFLAGS=C compiler flagsCFLAGS=-O0, CFLAGS='-g -O2'
F77=Fortran compilerF77=pgf77, F77=f77
FFLAGS=Fortran compiler flagsFFLAGS='-r8 -O3', FFLAGS=-O0
--with-f2c=Prefix for location of f2c and fort77 files--with-f2c=/usr/local
--with-f2c-libraries=Location of libf2c--with-f2c-libaries=/usr/local/lib
--with-f2c-includes=Location of f2c.h--with-f2c-includes=/usr/includes

Make

Once configure has been run, typing make will compile the complete package.
Tested platforms
Opium has been compiled successfully on the following platforms:

systemC compiler Fortran compiler
PC Linux P4 gcc pgf77
PC Linux P4 icc ifc/ifort
PC Linux P4 gcc fort77
MacOS X gccfort77
Alpha Linux ccc fort
MacLinux gcc fort77
SGI cc f77
Sun cc f77

Validation tests

Output files for many the platforms mentioned above are included in the package in the $OPIUM/tests directory. Also, the input and output files for the tests as well as the results for many platforms can be downloaded separately from the sourceforge site.

Other platforms

In principle OPIUM should compile on any POSIX platform. However, some modifications might be necessary during configure. We'd appreciate any feedback about the make process of OPIUM on systems not described on this page.

Setting up the PATH

In order to use the opium executable it must be on the PATH. That means you need to make sure that you either copy the opium executable that was generated during the MAKE process to a location that is already on your path or you need to extend your PATH variable. If you have root access to your system and you would like to make opium available to all of the users of the system we recommend that you copy the opium executable to /usr/local/bin and set the correct permissions.
Last updated: Jul 21, 2008