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Installation Manual for the PSI3 Program Package

1. 1 under AIX 5 3 and we recommend use of the configure flag with aix64 e SGI IRIX 6 2 MIPSpro C compilers prior to version 7 4 require a command line flag LANG std in order to compile PSI3 properly Use command line flag 64 in order to produce 64 bit PSI3 executables with MIPSpro compilers The following is an example of appropriate configure options with cc cc 64 with cxx CC 64 LANG std with fc f77 64 Under IRIX configure will attempt to detect automatically and use the optimized SGI Scientific Computing Software Library SCSL e Compaq Alpha OSF 5 1 default shell bin sh is not POSIX compliant which causes some PSI3 makefiles to fail Set environmental variable BIN_SH to xpg 4
2. e Linux on Itanium2 IA64 Intel compiler versions 9 0 and 10 0 have been tested and work Version 8 1 does not work gcc compilers work e Mac OS 10 2 The compilation requires a developer s toolkit Xcode from apple com Note that a fortran compiler is not needed for PSI 3 4 on Mac OS X systems The libcompat a library is no longer needed as of 1 24 2008 For apple systems the latest configure script assumes that the vecLib will be used for the optimized BLAS and LAPACK libraries unless the user indicates otherwise using the with blas and with lapack flags to configure If you encounter difficulty with configure you may have success explicitly indicating the vecLib using with blas altivec framework vecLib with lapack Pre Mac OS 10 4 Certain PSI3 codes require significant stackspace for compi lation Increase your shell s stacksize limit before running make For csh for example this is done using unlimit stacksize NB This limit appears to have been lifted starting with Mac OS 10 3 X Panther Mac 10 5 users can take advantage of the ruby driver in PSI 3 4 by including the following options on the configure command line with ruby include I System Library Frameworks Ruby framework Headers with ruby lib framework Ruby e AIX in a 64 bit environment We do not presently support the use of XL compilers on AIX systems We have tested gcc 4 1
3. should be reported to the developers at psicodeQusers sourceforge net By default any such failure will stop the testing process If you desire to run the entire testing suit without interruption execute make tests TESTFLAGS u q Note that you must do a make testsclean in 0bjdir to run the test suite again 3 4 Step 4 Installation Once testing is complete installation into prefix is accomplished by running make install in o0bjdir Executable modules are installed in prefix bin libraries in prefix lib and basis set data and other control strctures prefix share 3 5 Step 5 Documentation If your system has the appropriate utilities you may build the package documentation from the top level 0bjdir by running make doc The resulting files will appear in the prefix doc area 3 6 Step 6 Cleaning All compilation area object files and libraries can be removed to save disk space by running make clean in objdir 3 7 Step 7 User Configuration After the PSI3 package has been successfullly installed the user will need to add the in stallation directory into their path If the package has been installed in the default location usr local psi3 then in C shell the user should add something like the following to their cshrc file setenv PSI usr local psi3 set path path PSI bin setenv MANPATH PSI doc man MANPATH The final line will enable the use of the PSI3 man pages 4 Recommendations for BLAS
4. Installation Manual for the PSI3 Program Package T Daniel Crawford C David Sherrill and Edward F Valeev Department of Chemistry Virginia Tech Blacksburg Virginia 24061 0001 Center for Computational Molecular Science and Technology Georgia Institute of Technology Atlanta Georgia 30832 0400 PSI3 Version 3 4 0 Created on February 16 2009 1 Compilation Prerequisites The following external software packages are needed to complile PSI3 e C C and FORTRAN77 compilers The FORTRAN77 compiler is only used to determine the symbol naming convention of and some system routines for the BLAS and LAPACK libraries on some architectures It is optional in a few cases e g Mac OS X systems A well optimized basic linear algebra subroutine BLAS library for vital matrix matrix and matrix vector multiplication routines See recommendations below e The linear algebra package LAPACK PSI3 makes use of LAPACK s eigenvalue eigenvector and matrix inversion routines See recommendations below e POSIX threads Pthreads library Perl interpreter version 5 005 or higher Various GNU utilies www gnu org autoconf version 2 52 or higher make flex bison fileutils esp install e For documentation only LaTeX LaTeX2html1 v0 99 1 or 1 62 including the patch supplied in psi3 misc 2 Brief Summary of Configuration Compilation and Installation A good direc
5. and LAPACK Libraries Much of the speed and efficiency of the PSI3 programs depends on the corresponding speed and efficiency of the available BLAS and LAPACK libraries especially the former In 6 addition the most common compilation problems involve these libraries Users may therefore wish to consider the following BLAS and LAPACK recommendations when building PSI3 e It is NOT wise to use the stock BLAS library provided with many Linux distributions like RedHat This library is usually just the netlib http netlib org distribution and is completely unoptimized PSI3 s performance will suffer if you choose this route The choice of LAPACK is less critical and so the unoptimized netlib distribution is acceptable If you do choose to use the RedHat Fedora stock BLAS and LAPACK be aware that some RPM s do not make the correct symbolic links For example you may have usr lib libblas so 3 1 0 but not usr lib libblas so If this happens create the link as e g ln s usr lib libblas so 3 1 0 usr lib libblas so You may need to do similarly for lapack e Perhaps the best choices for BLAS are Kazushige Goto s hand optimized BLAS http www tacc utexas edu resources software and ATLAS http math atlas sourceforge net These work well on nearly every achitec ture to which the PSI3 developers have access though we have identified at least one case in which the Goto libraries yielded faulty DGEMM call On Mac OS X systems
6. code if possible The default search order for compilers is x1C_r AIX only g c icpc cxx e with fc compiler Use this option to specify a Fortran 77 compiler which is used to determine linking coventions for BLAS and LAPACK libraries and to provide system routines for those libraries Note that no fortran compiler is necessary on Mac OS X systems see below The default search order for compilers is x1f_r AIX only gfortran g77 ifort 77 f2c e with f77 symbol value This option allows manual assignment of the F77 sym bol convention which is necessary for C programs to link Fortran interface libraries such as BLAS and LAPACK This option should only be used by experts and even then should almost never be necessary Allowed values are lc lower case lcu lower case with underscore default uc upper case ucu upper case with underscore e with ld linker Use this option to specify a linker program The default is 1d with ranlib ranlib Use this option to specify a ranlib program The default behavior is to detect an appropriate choice automatically with ar archiver Use this option to specify an archiver The default is to look for ar automatically with ar flags options Use this option to specify archiver command line flags The default is r with incdirs directories Use this option to specify extra directories where to look for header files Directories should be specified pre
7. cript from configure ac It is best to keep the source code separate from the compilation area so you must choose a subdirectory for compilation of the codes A simple option is PSI3 objdir which should work for most environments However if you need executables for several architectures choose more meaningful subdirectory names e The compilation directory will be referred to as objdir for the remainder of these instructions In 0bjdir run the configure script found in the PSI3 top level source directory This script will scan your system to locate certain libraries header files etc needed for complete compilation The script accepts a number of options all of which are listed above The most important of these is the prefix option which selects the installation directory for the executables the libraries header files basis set data and other administrative files The default prefix is usr local psi e The configure script s prefix directory will be referred to as prefix for the re mainder of these instructions 3 2 Step 2 Compilation Running make which must be GNU s make utility in o0bjdir will compile the PSI3 libraries and executable modules 3 3 Step 3 Testing To execute automatically the ever growing number of test cases after compilation simply execute make tests in the objdir directory This will run each relatively small test case and report the results Failure of any of the test cases
8. however the vecLib package that comes with Xcode works well Note also that we have encountered problems with the version 10 of Intel s MKL particularly for very large coupled cluster calculations e PSI3 does not require a Fortran compiler unless the resident BLAS and LAPACK libraries require Fortran based system libraries If you see compiler complaints about missing symbols like do_fio or e_wsfe then your libraries were most likely compiled with g77 or gfortran which require 1g2c to resolve the Fortran I O calls Use of the same gcc package for PSI3 should normally resolve this problem e The PSI3 configure script can often identify and use several different BLAS and LA PACK libraries but its ability to do this automatically depends on a number of factors including correspondence between the compiler used for PSI3 and the compiler used to build BLAS LAPACK and placement of the libraries in commonly searched direc tories among others PSI3 s configure script will find your BLAS and LAPACK if any of the the following are installed in standard locations e g usr local 1ib ATLAS 1ibf77blas a and libatlas a plus netlib s Liblapack a MKL 8 libmkl so and libmk1l_lapack64 a with the corresponding Intel com pilers Goto libgoto a and netlib s liblapack a Cray SCSL e g on SGI Altix libscs so NB No Fortran compiler is necessary in this case so with fc no should work ESSL e g on AIX sys
9. lar momentum level for the primitive Gaussian basis functions when computing electron repulsion integrals This is set to g type functions AM 4 by default with max am derivi integer Specifies the maximum angular momentum level for first derivatives of the primitive Gaussian basis functions This is set to f type functions AM 3 by default with max am deriv2 integer Specifies the maximum angular momentum level for second derivatives of the primitive Gaussian basis functions This is set to d type functions AM 2 by default with max am r1i2 integer Specifies the maximum angular momentum level for primitive Gaussian basis functions used in r explicitly correlated methods This is set to f type functions AM 3 by default 4 e with debug yes no This option turns on debugging options This is set to no by default e with opt options Turn off compiler optimizations if no This is set to yes by default e with strict yes Turns on strict compiler warnings 3 Detailed Installation Instructions This section provides detailed instructions for compiling and installing the PSI3 package 3 1 Step 1 Configuration First we recommend that you choose for the top level PSI3 source directory something other than usr local psi your HOME directory or usr local src psi3 are convenient choices Next in the top level PSI3 source directory you ve chosen first run autoconf to generate the configure s
10. pended by I i e Idir1 Idir2 etc If several directories are specified enclose the list with single right quotes e g with incdirs I usr local include I home psi3 include with libs libraries Use this option to specify extra libraries which should be used during linking Libraries should be specified by their full names or in the usual 1 notation i e lm usr lib libm a etc If several libraries are specified enclose the list with single right quotes e g with libs lcompat usr local lib libm a with libdirs directories Use this option to specify extra directories where to look for libraries Directories should be specified prepended by L i e Ldir1 Ldir2 etc If several directories are specified enclose the list with single right quotes e g with libdirs L usr local lib I home psi3 1lib with blas library Use this option to specify a BLAS library If your BLAS library has multiple components enclose the file list with single right quotes e g with blas 1f77blas latlas Note that many BLAS libraries can be detected automatically with lapack library Use this option to specify a LAPACK library If your LA PACK library has multiple components enclose the file list with single right quotes e g with lapack llapack lcblas latlas note that many LAPACK li braries can be detected automatically with max am eri integer Specifies the maximum angu
11. tems libessl a e If configure cannot identify your BLAS and LAPACK libraries automatically you can specify them on the command line using the with blas and with lapack T arguments described above Here are a few examples that work on the PSI3 developers systems a Linux with ATLAS with blas lf7 7blas latlas with lapack llapack lcblas b Mac OS X with vecLib with blas altivec framework vecLib with lapack c Linux with MKL 8 1 and icc icpc ifort 9 1 with libdirs L usr local opt intel mk1 8 0 2 1ib 32 with blas 1mkl with lapack lmkl_lapack32 d Linux on ia32 with MKL 10 1 and icc icpe 11 0 with blas Wl start group L usr local opt intel mk1 10 1 0 015 1lib 32 lmkl W1 end group lguide lpthread 5 Miscellaneous architecture specific notes e Linux on x86 and x86_64 gcc compiler versions 3 2 3 3 3 4 4 0 and 4 1 have been tested Intel compilers versions 9 0 and 11 0 have been tested We do not recommend using version 8 1 Portland Group compilers version 6 0 5 has been tested Some versions of RedHat Fedora Core RPM packages for the BLAS and LAPACK libraries fail to make all the required symlinks For example you may have usr lib libblas so 3 1 0 but not usr lib libblas so If this happens create the link as e g 1n s usr lib libblas so 3 1 0 usr lib libblas so You may need to do something similar for lapack
12. tory for the PSI3 source code is usr local src psi3 The directory should not be named usr local psi as that is the default installation directory unless changed by the prefix directive see below It should also not have any periods in the path e g usr local psi3 2 because of a bug in dvips which will cause the compilation of documentation to fail The following series of steps will configure and build the PSI3 package and install the executables in usr local psi bin 1 cd PSI3 your top level PSI3 source directory 2 2 mkdir objdir 3 cd objdir 4 configure may need some of the options below esp if blas or lapack are in non standard locations 5 make 6 make tests optional but recommended 7 make install 8 make doc optional You may need to make use of one or more of the following options to the configure script e prefix directory Use this option if you wish to install the PSI3 package some where other than the default directory usr local psi This directory will contain subdirectories with the final installed binaries libraries documentation and shared data files e with cc compiler Use this option to specify a C compiler One should use com pilers that generate reentrant code if possible The default search order for compilers is cc_r AIX only gcc icc cc e with cxx compiler Use this option to specify a C compiler One should use compilers that generate reentrant

Installation Manual for the PSI3 Program Package

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