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.
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Version Information
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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. |
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Application Notes
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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."
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Obtaining the Source Code and License
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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 molpro@molpro.net.
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Prerequisites
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A Fortran 90 and GNU C compiler.
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Approximately 200Mb free disk space for use during compilation.
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At least one large scratch file system for the program I/O.
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GNU make
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Configuration and Set-up Information
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Ensure that pgf90 is in your shell's PATH.
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Unzip and untar the MOLPRO package in your build directory.
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cd into the new molpro2006.1 directory
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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...
blaslibold=
plese select blas library from above list
(default ):
lib=
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
- 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.
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Building MOLPRO
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Once the configuration is set and CONFIG file is created.
In MOLPRO base directory, type:
make -j can be used to speed up compilation time for multiple CPUs system.
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Running MOLPRO
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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
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Run a small subset of tests:
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make quicktest
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Run most tests except some long ones:
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make test
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Run all tests:
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make bigtest
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These commands can also be issued in the MOLPRO base directory.
Running the benchmark
In directory bench, type:
./configure 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., small3.com ,type:
runbench 1 1 small3.com Each job appends the timings to bench.tab. Timings are also listed in a table at the end of each output.
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Verifying Correctness
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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 bench.tab file. |
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Known Issues and Limitations
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No known issues.
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