A..3.3 Configuration

Once the distribution has been unpacked, identify the root directory that was created (normally molpro2008.1). In the following description, all directories are given relative to this root. Having changed to the root directory, you should check that the directory containing the Fortran compiler you want to use is in your PATH. Then run the command

./configure -batch

which creates the file CONFIG. This file contains machine-dependent parameters, such as compiler options. Normally CONFIG will not need changing, but you should at the least examine it, and change any configuration parameters which you deem necessary. Any changes made to CONFIG will be lost next time ./configure is invoked, so it is best to supply as many of these as possible via the command line.

The configure procedure may be given command line options, and, if run without -batch , additionally prompts for a number of parameters:

1. On certain machines it is possible to compile the program to use either 32 or 64 bit integers, and in this case configure may be given a command-line option -i4 or -i8 respectively to override the default behaviour. Generally, the 64-bit choice allows larger calculations (files larger than 2Gb, more than 16 active orbitals), but can be slower if the underlying hardware does not support 64-bit integers. Note that if -i4 is used then large files (greater than 2Gb) are supported on most systems, but even then the sizes of MOLPRO records are restricted to 16 Gb since the internal addressing in MOLPRO uses 32-bit integers. If -i8 is used, the record and file sizes are effectively unlimited. Normally we recommend using the default determined by configure.

2. In the case of building for parallel execution, the option -mpp or -mppx must be given on the command line. For the distinction between these two parallelism modes, please refer to the user manual, section 2. The option -mppbase must also be given followed by the location of the Global Arrays base directory, e.g.

   ./configure -mpp -mppbase /usr/local/ga-4-0-8
   

   which should contain directories include and lib/TARGET where for example on Linux/x86_64 TARGET=LINUX64.

   Queries regarding Global Arrays installations should be sent directly to the Global Arrays team, any Molpro related queries will assume a fully functional Global Arrays suite with all internal tests run successfully.

3. If any system libraries are in unusual places, it may be necessary to specify them explicitly as the arguments to a -L command-line option.

4. configure asks whether you wish to use system BLAS subroutine libraries. MOLPRO has its own optimised Fortran version of these libraries, and this can safely be used. On most machines, however, it will be advantageous to use a system-tuned version instead. On the command line one can specify the level of BLAS to be used from the system, e.g. -blas2. For example if you specify 2, the system libraries will be used for level 2 and level 1 BLAS, but MOLPRO's internal routines will be used for level 3 (i.e., matrix-matrix multiplication). Normally, however, one would choose either 0 or 3, which are the defaults depending upon whether a BLAS library is found.

   A special situation arises if 64-bit integers are in use (-i8), since on many platforms the system BLAS libraries only supports 32-bit integer arguments. In such cases (e.g., IBM, SGI, SUN) either 0 or 4 can be given for the BLAS level. BLAS=0 should always work and means that the MOLPRO Fortran BLAS routines are used. On some platforms (IBM, SGI, SUN) BLAS=4 will give better performance; in this case some 32-bit BLAS routines are used from the system library (these are then called from wrapper routines, which convert 64 to 32-bit integer arguments. Note that this might cause problems if more than 2 GB of memory is used).

   For good performance it is important to use appropriate BLAS libraries; in particular, a fast implementation of the matrix multiplication dgemm is very important for MOLPRO. Therefore you should use a system tuned BLAS library whenever available.

   MOLPRO will automatically detect the most appropriate BLAS library in many cases. In certain cases, in particular when the BLAS library is installed in a non-default location, configure should be directed to the appropriate directory with:

   ./configure -blaspath /path/to/lib/dir
   

   Specification of BLAS libraries can be simplified by placing any relevant downloaded libraries in the directory blaslibs; configure searches this directory (and then, with lower priority, some potential system directories) for libraries relevant to the hardware.

   For Intel and AMD Linux systems we recommend the following BLAS libraries:

   MKL

   The Intel Math Kernel Library (MKL)

   ATLAS

   The Automatically Tuned Linear Algebra Software (ATLAS) library. You must use the atlas library specific to your processor:

   Pentium III

   Linux_PIIISSE1

   Pentium 4,Xeon

   Linux_P4SSE2

   AMD Athlon

   Linux_ATHLON

   AMD Opteron

   Linux_HAMMER64SSE2_2 (64 bit)

   When using atlas MOLPRO will automatically compile in the extra lapack subroutines which do not come by default with the package and so the liblapack.a which comes with Atlas is sufficient.

   ACML

   For Opteron systems then AMD Core Math Library (ACML) is the preferred blas library.

   SGI Altix can use the scsl library is preferred. HP platforms can use the mlib math library. IBM Power platforms can use the essl package.

5. configure prompts for the destination directory (INSTBIN) for final installation of the MOLPRO executable. This directory should be one normally in the PATH of all users who will access MOLPRO, and its specification will depend on whether the installation is private or public.

6. configure prompts for the destination directory (INSTLIB) for installation of ancillary files which are required for program execution.

7. configure prompts for the destination directory for documentation. This should normally be a directory that is mounted on a worldwide web server. This is only relevant if the documentation is also going to be installed from this directory (see below).

The full list of command-line options recognized by configure are:

-af90

use Absoft Pro Fortran compiler

-batch

run script non-interactively

-blas0

Don't use optimised blas library

-blas1

use blas level 1

-blas2

use blas level 2

-blas3

use blas level 3

-blas4

use blas level 4

-blaspath

specify blas library path

-cc

use C compiler named cc

-clearspeed

compile clearspeed code

-clearspeedbase

specify clearspeed base path for includes and libraries

-f

specify Molpro fortran pre-processor flags

-f90

use f90 Fortran compiler

-fcc

use Fujitsu C compiler

-force-link

Force linking of main executable

-fort

use fort Fortran compiler

-frt

use frt Fortran compiler

-g95

use G95 Fortran compiler

-gabase

use mppbase, provided only for backward compatibility

-gcc

use GNU Compiler Collection C compiler

-gforker

Use settings for mpich compiled with gforker option

-gfortran

use gfortran Fortran compiler

-hdf5

specify HDF5 base directory

-i386

use settings for i386 machine

-i4

Makes default integer variables 4 bytes long

-i686

use settings for i686 machine

-i8

Makes default integer variables 8 bytes long

-icc

use Intel C compiler

-ifort

use Intel Fortran compiler

-instroot

installation base directory

-lapack

use LAPACK

-lapackpath

specify LAPACK library path

-letter

specify letter latex paper size

-Linux

use settings for Linux kernel

-mpp

produce parallel Molpro

-mppbase

specify mpp base path for includes and libraries

-mppx

produce trivial parallel Molpro

-natom

max number of atoms

-nbasis

max number of basis functions

-noclearspeed

do not compile clearspeed code

-nolapack

don't use LAPACK

-nolargefiles

Do not use largefiles

-noslater

do not compile slater code

-nprim

max number of primitives

-nrec

max number of records

-nstate

max number of states per symmetry

-nsymm

max number of state symmetries

-nvalence

max number of valence orbitals

-pathcc

use Pathscale C compiler

-pathf90

use Pathscale Fortran compiler

-pgf90

use Portland Fortran compiler

-rpm

Build with RPM settings

-slater

compile slater code

-trial

use trial parse object

-Windows

use settings for Windows kernel

-x86-32

use settings for x86-32 machine

-x86-64

use settings for x86-64 machine

-x86_64

use settings for x86_64 machine

-xlf

use IBM Fortran compiler