PGI Guide to Molpro

This guide is intended to help PGI customers install, build, and run a complete system of ab initio programs for molecular electronic structure calculations (MOLPRO) from source files using PGI 7.1 compilers on a 32-bit Linux system.

Version Information
  This guide was created for MOLPRO serial version 2006.1 when building from the source files using PGI Release 7.1 pgf90 on a 32-bit x86 system running Linux. This guide does not cover the non-relocatable pre-built binaries version of MOLPRO.
Application Notes
  Information about MOLPRO can be found at the MOLPRO home page.
From the MOLPRO Home page:

"MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. Using recently developed integral-direct local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most other programs."

Obtaining the Source Code and License
  MOLPRO source code, binaries and documentation are copyrighted materials and may only be distributed under licence. A valid licence key from MOLPRO is required before you may use the MOLPRO program. To obtain the MOLPRO distribution materials, please visit the MOLPRO home page or contact
  • A Fortran 90 and GNU C compiler.
  • Approximately 200Mb free disk space for use during compilation.
  • At least one large scratch file system for the program I/O.
  • GNU make
Configuration and Set-up Information
  1. Ensure that pgf90 is in your shell's PATH.
  2. Unzip and untar the MOLPRO package in your build directory.
  3. cd into the new molpro2006.1 directory
  4. Run the following command to configure:
    ./configure -pgf90
    This will create the CONFIG file. Note you may need to enter information during this configuration such as whether large files are supported, the location of BLAS library, where the MOLPRO executable and its library will be installed, and your MOLPRO license key. Below is an example configuration output. Note that the processor information will change depending on your system.
    mymachine% ./configure -pgf90
    Building program for processor type=p4
    Program may not run on other platforms
    You can choose another processor type using the [p3|p4|athlon|x86_64|ia64] option
    found /usr/local/bin/perl version 5.008003
    Machine architecture is unix unix-i4 unix-linux
    File size greater than 2GB allowed
    pgf90 7.1-2 32-bit target on x86 Linux -tp piv
    searching for blas libraries...
    plese select blas library from above list
    (default ):
    searching for lapack library...
    plese select lapack library from above list
    (default ):
    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
    Please give any loader options (-L, -l) needed to access the LAPACK library
    (default ): 
    Installed binaries directory [/usr/local/bin]
    Installed auxiliary directory [/usr/local/lib/molpro-Linux-i686-i4-2006.1]
    Installed HTML documentation directory [/home/public_html/molpro/molpro2006.1]
    Installed CGI script directory [/home/public_html/molpro/molpro2006.1]
    Found glob.h
    Using getopt_long from system library
    parse-i686-pc-linux-gnu-i4.o.gz is your object.
    CONFIG file created; proceed to compilation
  5. Check the CONFIG file to make sure the information is as expected. You may edit the CONFIG file directly to fix any errors. Note that -i4 should be present in the 32-bit pgf90 compiler options. On SSE enabled systems, we recommend using "-fast" for best performance. On non-SSE systems, please use "-O2". We've included an example CONFIG file for use with 32-bit pgf90.
Building MOLPRO
  Once the configuration is set and CONFIG file is created.

In MOLPRO base directory, type:
-j can be used to speed up compilation time for multiple CPUs system.
Running MOLPRO
  Tuning MOLPRO
MOLPRO can be tuned for a particular system by running the following command from the base MOLPRO directory. The tuning determines which version of a routine, blas or MOLPRO, gives the best performance and appends the tuning results to "bin/molpro.rc".
make tuning

Running the test cases
In directory testjobs, type

Run a small subset of tests:
make quicktest
Run most tests except some long ones:
make test
Run all tests:
make bigtest

These commands can also be issued in the MOLPRO base directory.

Running the benchmark
In directory bench, type:
You only need to do this once.

To run all benchmarks, type:
runbench 1 1 *.com *.bigcom >& runbench.log &
To run an individual benchmark, i,e., ,type:
runbench 1 1
Each job appends the timings to Timings are also listed in a table at the end of each output.
Verifying Correctness
  MOLPRO is a "self-check" program since a program will only run to completion if no errors occur. For test cases, if the test runs without errors, an *.out file will be created in directory testjobs . If an error does occur, an *.errout file will be created. For benchmarks, if a program runs without errors, timings should be listed in each output as well as appended at the end of file.
Known Issues and Limitations
  No known issues.
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