WebMO Home Page
   Features
   Pro Features
   Enterprise Features
   Compare Features
   System Requirements
   Screen Shots
   Working Demo
   Support & Tutorials
   Support Forum
   Testimonials
   Revision History
   Mailing List
   Educational Resources
   Workshops
   License Info
   Pricing
   Buy WebMO Pro/Ent
   Obtain Free License
   Download
WebMO - Computational chemistry on the WWW
Recent news

WebMO 18.1 is now available for free download!

WebMO 18.1 Pro and Enterprise have a variety of additional features and is available for purchase.

The WebMO app is now available for iOS and Android.

December 12, 2018
Molpro 2006 Installation Instructions for Linux

  1. Obtain a Molpro username and password
    Molpo is a commercial software product, and a license must be purchased from www.molpro.net. Registered licensees will receive a Molpro username and password, which grant access to the download area of the Molpro website.
  2. Download Molpro source code and license token
    At the Molpro website, note the current version of Molpro. Follow the For Licensees link, and supply your Molpro username and password. Download a copy of the license token. Follow the Download link, select the current version of Molpro, and download the "Base source code" (which includes the latest patches and documenation).
  3. Compiling Molpro requires one of the following compilers:
  4. Optionally, obtain and install an optimized BLAS and LAPACK library:
  5. Install license token
    $ cd ~
    $ mkdir ~/.molpro
    $ chmod 700 ~/.molpro
    $ cd ~/.molpro
    $ cp -p /{download_dir}token .
    $ chmod 600 token
  6. Extract Molpro files
    $ cd ~
    $ mkdir -p source/molpro
    $ cd source/molpro
    $ cp -p /{download_dir}/molpro.2006.1.tar.gz .
    $ tar xzf molpro.2006.1.tar.gz
    $ cd molpro2006.1
  7. If necessary, setup fortran compiler
    For the 64-bit Intel fortran compiler:
    $ source /opt/intel/fce/9.0/bin/ifortvars.sh
  8. Configure Molpro
    Use -i4 or -i8 to select 4-byte (32-bit compiler) or 8-byte (64-bit compiler) integer size
    Use -ifort, -pgf, or -path to select the compiler
    Use "-blas 0" for molpro's unoptimized blas and lapack routines, or use "-blas 3" if supplying optimized libraries
    Accept all defaults except if you wish to change installation directory locations or need to specify BLAS and LAPACK library locations:
    1. For the 64-bit Intel compiler using molpro's routines:
      $ ./configure -i8 -ifort -blas 0
      Building program for processor type=x86_64
      Program may not run on other platforms
      You can choose another processor type using the [p3|p4|athlon|x86_64|ia64] option
      
      found /usr/bin/perl version 5.008006
      Machine architecture is unix unix-i8 unix-linux unix-linux-x86_64
      
      File size greater than 2GB allowed
      
      Intel(R) Fortran Compiler for Intel(R) EM64T-based applications, Version 9.0 Build 20060222 Package ID: l_fc_c_9.0.033
      
      Using Intel Fortran compiler (ifort for x86_64) version 9
      
      Enter max number of atoms [ 200]: 
      Enter max number of valence orbitals [ 300]: 
      Enter max number of basis functions [2000]: 
      Enter max number of states per symmetry [  20]: 
      Enter max number of state symmetries [  16]: 
       
      You are not using an optimised blas library
      
      You are not using an optimised lapack library
      
      Installed binaries directory [/usr/local/molpro/bin]
      
      Installed auxiliary directory [/usr/local/molpro/lib/molpro-Linux-x86_64-i8-2006.1]
      
      Installed HTML documentation directory [/home/polik/public_html/molpro/molpro2006.1]
      /var/www/html/molpro2006.1            <---!!!!!
      Installed CGI script directory [/home/polik/public_html/molpro/molpro2006.1]
      /var/www/html/molpro2006.1            <---!!!!!
      Found glob.h
      Using getopt_long from system library
      parse-x86_64-unknown-linux-gnu-i8.o.gz is your object.
      
      CONFIG file created; proceed to compilation
      
      Save the CONFIG file, inspect the contents, and edit if necessary:
      $ cp -p CONFIG CONFIG.000
      $ more CONFIG
    2. For the 64-bit Intel compiler using acml's routines:
      $ ./configure -i8 -ifort -blas 3
      Building program for processor type=x86_64
      Program may not run on other platforms
      You can choose another processor type using the [p3|p4|athlon|x86_64|ia64] option
      
      found /usr/bin/perl version 5.008006
      Machine architecture is unix unix-i8 unix-linux unix-linux-x86_64
      
      File size greater than 2GB allowed
      
      Intel(R) Fortran Compiler for Intel(R) EM64T-based applications, Version 9.0 Build 20060222 Package ID: l_fc_c_9.0.033
      
      Using Intel Fortran compiler (ifort for x86_64) version 9
      
      searching for blas libraries...
      
      blaslibold=
      plese select blas library from above list
      (default ):
      -L/opt/acml3.6.0/ifort64/lib -lacml -lacml_mv            <---!!!!!
      acml library contains full lapack implementation
      
      Enter max number of atoms [ 200]: 
      Enter max number of valence orbitals [ 300]: 
      Enter max number of basis functions [2000]: 
      Enter max number of states per symmetry [  20]: 
      Enter max number of state symmetries [  16]: 
       
      If you wish to use a system BLAS library, please give the maximum
      level (0, 1, 2, 3, or 4) of BLAS to be supplied by the system
      If the system blas only supports 32 bit integers, only 0 or 4 can be used
      4 is recommended for IBM, SGI-IRIX, SUN, FUJITSU
      (default 3): 
      
      Installed binaries directory [/usr/local/molpro/bin]
      
      Installed auxiliary directory [/usr/local/molpro/lib/molpro-Linux-x86_64-i8-2006.1]
      
      Installed HTML documentation directory [/home/polik/public_html/molpro/molpro2006.1]
      /var/www/html/molpro2006.1            <---!!!!!
      Installed CGI script directory [/home/polik/public_html/molpro/molpro2006.1]
      /var/www/html/molpro2006.1            <---!!!!!
      Found glob.h
      Using getopt_long from system library
      parse-x86_64-unknown-linux-gnu-i8.o.gz is your object.
      
      CONFIG file created; proceed to compilation
      
      Save the CONFIG file, inspect the contents, and edit if necessary:
      $ cp -p CONFIG CONFIG.000
      $ more CONFIG
  9. Compile Molpro source code
    $ make
    make[1]: Entering directory `/home/webmo/source/molpro/molpro2006.1/utilities'
    echo.c: compiling ... done
    linking echo
    ...
    A skeleton molpro configuration file has been set up in /home/polik/source/molpro/molpro2006.1/bin/molpros_2006_1_i8_x86_64.rc
    It contains the following:
    
    -d/tmp/$LOGNAME    # directory in which the program should be run
    -I/tmp/$LOGNAME    # directory to store permanent copies of int files (1)
    -W$HOME/wfu    # directory to store permanent copies of wf files (2,3)
    -L/home/webmo/source/molpro/molpro2006.1/lib/    # directory containing library files
    -x/home/webmo/source/molpro/molpro2006.1/bin/molpros_2006_1_i8_x86_64.exe    # executable
    -m8000000    # default memory in 8-byte words
    -K131072    # mxma cache size in 8-byte words
    -B64    # mxma blocking size
    --environment MOLPRO_COMPILER=ifort9.0
    
    Please check it, and add options according to the molpro command description
    ...
    Basis library indexed successfully
    make[1]: Leaving directory `/home/webmo/source/molpro/molpro2006.1/lib'
    
  10. Verify program operation
    Run a single test:
    $ cd testjobs
    $ make h2o_vdz.out
    $ more test.log
    $ cd ..
  11. Optionally, check the speed of your BLAS implementation
    $ bin/molpro <mpptune.com
    ...
            MXMA_MPP:           CPU= 0.80    (  4423.680 MFLOP)
    ...
  12. Optionally, install patches
    $ ./patcher
    Supply username and password for molpro website; patches are automatically downloaded and applied to source code
    $ make
    If prompted by make, run './configure' again, and make any necessary manual edits to CONFIG
  13. Run a test suite
    $ make quicktest
    $ more testjobs/test.log
  14. Install production version
    $ whoami
    $ su
    # make install
    # chown -R {whoami_output}:{whoami_output} *
    # exit
  15. Optionally, customize the default environment
    $ su
    # cd /usr/local/molpro/bin
    # cp -p molpros_2006_1_i8_x86_64 molpros_2006_1_i8_x86_64.000
    # vi molpros_2006_1_i8_x86_64
    Make desired changes to default environment
    # mv molpro molpro.000
    # ln -s molpros_2006_1_i8_x86_64 molpro
    # exit
  16. Install documentation
    $ su
    # cd doc
    # make install
    # vi /etc/httpd/conf/httpd.conf
          <Directory /var/www/html/molpro*>
          AllowOverride All
          </Directory>
    # /sbin/service httpd reload
    # cd /var/www/html
    # ln -s molpro2006.1 molpro
    # exit
    Molpro documentation can be accessed at http://server.edu/molpro
  17. Run jobs as a normal user
    Submit a file locally:
    $ /usr/local/molpro/bin/molpro h2co.inp
    where h2co.inp is a molpro input file like
    ***,H2CO HF/6-31G OPT
    geometry={angstrom      ! geometry
    C
    O 1 B1
    H 1 B2 2 A1
    H 1 B2 2 A1 3 180.0
    }
    A1=121.9
    B1=1.2
    B2=1.1
    basis=6-31G             ! basis
    hf                      ! method
    optg                    ! optimize
    show,A1,B1,B2           ! output
    show[1,6F15.8],ENERGY
    ---
    
    Submit a file via PBS:
    $qsub h2co
    where h2co is a qsub script file like
    #!/bin/sh
    #PBS -j oe
    #PBS -o pbs.out
    cd $PBS_O_WORKDIR
    /usr/local/molpro/bin/molpro <<"@" >$PBS_JOBNAME.out 2>$PBS_JOBNAME.err
    ***,H2CO HF/6-31G OPT
    geometry={angstrom      ! geometry
    C
    O 1 B1
    H 1 B2 2 A1
    H 1 B2 2 A1 3 180.0
    }
    A1=121.9
    B1=1.2
    B2=1.1
    basis=6-31G             ! basis
    hf                      ! method
    optg                    ! optimize
    show,A1,B1,B2           ! output
    show[1,6F15.8],ENERGY
    ---
    @
    
  18. Workarounds
    • If library files cannot be found, add the path to them to /etc/ld.so.conf (or to a new /etc/ld.so.conf.d/*.conf file) and then refresh the dynamic library loader
      # vi /etc/ld.so.conf
      # ldconfig
    • Alternatively, if library files cannot be found, define the LD_LIBRARY_PATH environmental variable to define their location, for example
      $ LD_LIBRARY_PATH=/usr/pgi/linux86-64/6.1/libso; export LD_LIBRARY_PATH
    • If the files in /usr/local/molpro are transferred or shared to a different computer on which library files do not exist, copy the files to the other computer ($ ldd {executable} is useful for seeing what library files are being loaded)
    • When installation documentation, rename the molpro2006.1 directory to molpro2006-1 to workaround dvi2ps error regarding $TMP file containing a period; after installation of documentation, change name back to original

Copyright © 2007, WebMO, LLC, all rights reserved.