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Installation Instructions for PSI3
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I. Compilation Prerequisites
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II. Brief Summary of Configruation, Compilation, and Installation
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III. Detailed Installation Instructions
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IV. Recommendations for BLAS and LAPACK libraries
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V. Miscellaneous architecture-specific notes
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I. Compilation Prerequisites:
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* Optimized BLAS library (try http://math-atlas.sourceforge.net)
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* Optimized LAPACK library (try http://www.netlib.org/netlib)
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* POSIX threads (Pthreads) library
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* Perl interpreter (version 5.005 or higher)
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* F77 Compiler (the F95 compiler, gfortran, with gcc-4.X will work)
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--> Note: The F77 compiler is only used to determine the symbol-naming
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convention of and some system routines for the BLAS and LAPACK libraries
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on a few architectures. It is optional in a few cases (e.g. Mac OS X
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* Optimized BLAS library (see recommendations below)
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* Optimized LAPACK library (see recommendations below)
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* POSIX threads (Pthreads) library (optional)
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* Perl interpreter (5.005 or higher; needed for running test cases)
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* GNU utilities: (see http://www.gnu.org)
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PSI3 package somewhere other than the default directory, /usr/local/psi.
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* --with-cc=compiler --- Use this option to specify a C compiler.
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The default search order for compilers is: gcc, cc, ccc. (NB: On AIX
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systems, the search order is cc_r, gcc.)
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One should use compilers that generate reentrant code, if possible. The
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default search order for compilers is: cc_r (AIX only), gcc, icc, cc.
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* --with-cxx=compiler --- Use this option to specify a C++ compiler.
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The default search order for compilers is: g++, c++, cxx. (NB: On AIX
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systems, the search order is xlC_r, c++, g++.)
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* --with-fc=compiler --- Use this option to specify a Fortran-77 compiler.
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The default search order for compilers is: g77, f77, fc, f2c. (NB:
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On AIX systems, the search order is xlf_r, g77, f77, fc, f2c.)
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One should use compilers that generate reentrant code, if possible.
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The default search order for compilers is: xlC_r (AIX only), g++, c++,
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* --with-fc=compiler --- Use this option to specify a Fortran-77 compiler,
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which is used to determine linking coventions for BLAS and LAPACK libraries
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and to provide system routines for those libraries. Note that no fortran
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compiler is necessary on Mac OS X systems (see below). The default search
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order for compilers is: xlf_r (AIX only), gfortran, g77, ifort, f77, f2c.
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* --with-f77symbol=value --- This option allows manual assignment of the
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FORTRAN77 symbol convention, which is necessary for C programs to link
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Fortran-interface libraries such as BLAS and LAPACK. This option should
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only be used by experts and even then should almost never be necessary.
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lcu : lower-case with underscore (default)
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ucu : upper-case with underscore
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* --with-ld=linker --- Use this option to specify a linker. The
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* --with-ranlib=ranlib --- Use this option to specify the ranlib program.
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The default is to look for 'ranlib' automatically.
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* --with-ar=archiver --- Use this option to specify an archiver. The
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default is to look for 'ar' automatically.
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* --with-ar-flags=flags --- Use this option to specify additional archiver
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flags. The default is 'r'.
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* --with-perl=perl --- Use this option to specify a Perl interpreter. The
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default is to look for 'perl' automatically.
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* --with-incdirs=directories --- Use this option to specify extra
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directories where to look for header files. Directories should be specified
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prepended by '-I', i.e. '-Idir1 -Idir2', etc. If several directories are
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III.C. Step 3: Testing
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To automatically execute the ever-growing number of test cases after
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compilation, simply execute "make tests" in the $objdir directory. This will
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run each (relatively small) test case and report the results. Failure of any
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of the test cases should be reported to the developers at psi3@psicode.org.
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To execute automatically the ever-growing number of test cases after
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compilation, simply execute "make tests" in the $objdir directory.
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This will run each (relatively small) test case and report the results.
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Failure of any of the test cases should be reported to the developers.
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By default, any such failure will stop the testing process. If you desire
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to run the entire testing suit without interruption, execute "make tests
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TESTFLAGS='-u -q'". Note that you must do a "make testsclean" in $objdir
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to run the test suite again.
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Testing PSI3 from the source directory, which was possible in prerelease
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version of PSI3.2 (rc1 and rc2), is no longer recommended.
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III.D. Step 4: Installation
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Once testing is complete, installation into $prefix is accomplished by
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The final line will enable the use of the PSI3 man pages.
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IV. Miscellaneous architecture-specific notes
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IV. Recommendations for BLAS and LAPACK libraries
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Much of the speed and efficiency of the PSI3 programs depends on the
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corresponding speed and efficiency of the available BLAS and LAPACK libraries
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(especially the former). In addition, the most common compilation problems
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involve these libraries. Users may therefore wish to consider the following
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BLAS and LAPACK recommendations when building PSI3:
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(1) It is NOT wise to use the stock BLAS library provided with many
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Linux distributions like RedHat. This library is usually just the
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netlib distribution and is completely unoptimized. PSI3's performance
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will suffer if you choose this route. The choice of LAPACK is less
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critical, and so the unoptimized netlib distribution is acceptable.
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If you do choose to use the RedHat/Fedora stock BLAS and LAPACK, be
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aware that some RPM's do not make the correct symbolic links.
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For example, you may have /usr/lib/libblas.so.3.1.0 but not
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/usr/lib/libblas.so. If this happens, create the link as, e.g.,
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ln -s /usr/lib/libblas.so.3.1.0 /usr/lib/libblas.so. You
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may need to do similarly for lapack.
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(2) Perhaps the best choices for BLAS are Kazushige Goto's hand-optimized
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BLAS (http://www.tacc.utexas.edu/resources/software/) and ATLAS
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(http://math-atlas.sourceforge.net/). These work well on nearly every
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achitecture to which the PSI3 developers have access. On Mac OS X systems,
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however, the vecLib package that comes with Xcode works well.
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(3) PSI3 does not require a Fortran compiler, unless the resident BLAS
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and LAPACK libraries require Fortran-based system libraries. If you see
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compiler complaints about missing symbols like "do_fio" or "e_wsfe", then
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your libraries were most likely compiled with g77 or gfortran, which
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require -lg2c to resolve the Fortran I/O calls. Use of the same gcc
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package for PSI3 should normally resolve this problem.
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(4) The PSI3 configure script can conveniently identify and use
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several different BLAS and LAPACK libraries, but its ability to do this
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automatically depends on a number of factors, including correspondence
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between the compiler used for PSI3 and the compiler used to build
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BLAS/LAPACK, and placement of the libraries in commonly searched
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directories, among others. PSI3's configure script will find your BLAS
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and LAPACK if any of the the following are installed in standard
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locations (e.g. /usr/local/lib):
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(a) ATLAS: libf77blas.a and libatlas.a, plus netlib's liblapack.a
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(b) MKL: libmkl.so and libmkl_lapack64.a (with the Intel compilers)
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(c) Goto: libgoto.a and netlib's liblapack.a
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(d) Cray SCSL (e.g. on SGI Altix): libscs.so (NB: No Fortran compiler
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is necessary in this case, so --with-fc=no should work.)
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(e) ESSL (e.g. on AIX systems): libessl.a
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(5) If configure cannot identify your BLAS and LAPACK libraries
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automatically, you can specify them on the command-line using the
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--with-blas and --with-lapack arguments described above. Here are a few
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examples that work on the PSI3 developers' systems:
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(a) Linux with ATLAS:
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--with-blas='-lf77blas -latlas' --with-lapack='-llapack -lcblas'
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(b) Mac OS X with vecLib:
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--with-blas='-altivec -framework vecLib' --with-lapack=' '
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(c) Linux with MKL and icc/icpc/ifort:
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--with-libdirs=-L/usr/local/opt/intel/mkl/8.0.2/lib/32 --with-blas=-lmkl --with-lapack=-lmkl_lapack32
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V. Miscellaneous architecture-specific notes
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* Linux on x86 and x86_64:
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(1) gcc compiler: versions 3.2, 3.3, 3.4, 4.0, and 4.1 have been tested.
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(2) Intel compilers: version 9.0 has been tested. We do not recommend
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(3) Portland Group compilers: version 6.0-5 has been tested.
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(4) Some versions of RedHat/Fedora Core RPM packages for the
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BLAS and LAPACK libraries fail to make all the required symlinks.
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For example, you may have /usr/lib/libblas.so.3.1.0 but not
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/usr/lib/libblas.so. If this happens, create the link as, e.g.,
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ln -s /usr/lib/libblas.so.3.1.0 /usr/lib/libblas.so. You
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may need to do similarly for LAPACK.
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* Linux on Itanium2 (IA64):
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(1) Intel compilers version 9.0 have been tested and work. Version 8.1
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(2) gcc compilers work.
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(1) The compilation requires a developer's toolkit (Xcode) from apple.com.
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Note that a fortran compiler is not needed for PSI 3.3 on Mac OS X systems.
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(2) The libcompat.a library is also needed, but it is not provided in the
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Xcode toolkit. If you see compiler complaints about missing symbols like
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"re_comp" or "re_exec", then your -lcompat is missing or PSI3 is not aware
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of it. As of 6 April 2007, it can be obtained from Apple's website at:
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http://www.opensource.apple.com/darwinsource/tarballs/apsl/Libcompat-14.1.tar.gz
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You must sign up for a free developer's account to access the
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above library. You can identify the library to configure by adding
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"--with-libs=-lcompat" to the command line.
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(3) For apple systems, the latest configure script assumes that the vecLib
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will be used for the optimized BLAS and LAPACK libraries, unless the
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user indicates otherwise using the --with-blas and --with-lapack flags
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to configure. If you encounter difficulty with configure, you may have
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success explicitly indicating the vecLib using:
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--with-blas='-altivec -framework vecLib' --with-lapack=' '
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(4) Pre Mac OS 10.4: Certain PSI3 codes require significant stackspace for
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compilation. Increase your shell's stacksize limit before running "make".
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For csh, for example, this is done using "unlimit stacksize". [NB: This
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limit appears to have been lifted in Mac OS 10.3.X (Panther).]
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* AIX 4.3/5.x in 64-bit environment:
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haven't had much luck using xlc_r because of its handling of functions
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with variable argument lists, use cc_r instead.
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* Compaq Alpha/OSF 5.1:
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Default Bourne shell under Tru64 (/bin/sh) is not POSIX-compliant which
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causes some PSI3 makefiles to fail. Set environmental variable BIN_SH to
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* Mac OS 10.2.X and 10.3.X (recommended):
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For Apple systems, several issues arise that we hope to address with the
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configure script in the near future:
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(1) The compilation requires a developer's toolkit (Xcode) from apple.com.
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However, you should probably install the latest gcc package, because the
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Xcode toolkit doesn't include a Fortran compiler (which is needed
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for determining how to link BLAS and LAPACK codes into PSI3).
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(2) For OS 10.2.X, you'll also need the libcompat library. (As of
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23 April 2004, it can be obtained from Apple's website at
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http://www.opensource.apple.com/darwinsource/ under the 10.2.8 source
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directory.) Then add -lcompat to the configure flag --with-libs.
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(3) If you compiled compilers yourself from GNU source code (the most
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likely scenario) you must specify explicitly the location of vecLib for
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optimized BLAS and LAPACK:
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--with-blas='/System/Library/Frameworks/vecLib.framework/vecLib'
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If you are using compilers from the developer's kit, then you can instead
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use the Apple-specific extensions:
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--with-blas='-altivec -framework vecLib'
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(4) The Fortran compiler in gcc version 3.3 and higher requires the latest
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assembler, as. It can be obtained as a part of cctools from
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http://www.opensource.apple.com/. Mac OS X 10.3 (Panther) should come
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with cctools recent enough to compile PSI3.
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(5) Certain PSI3 codes require significant stackspace for compilation.
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Increase your shell's stacksize limit before running "make". For csh,
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for example, this is done using "unlimit stacksize". [NB: This limit
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appears to have been lifted in Mac OS 10.3.X (Panther).]
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(1) MIPSpro C++ compilers prior to version 7.4 require a command-line flag
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removed
INSTALL
