PGI Guide to Molpro

"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."

• 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
• Global Arrays Toolkit

1. Ensure that pgf90 is in your shell's PATH.
2. Unzip and untar Global Arrays Toolkit. Assume you have MPI install in /usr/pgi/linux86/7.1 directory. Run following command to build GA Arrays for MPI use:

   gmake TARGET=LINUX MPI_INCLUDE=/usr/pgi/linux86/7.1/include \ 
   MPI_LIB=/usr/pgi/linux86/7.1/lib LIBMPI=-lmpich FC=pgf90 \ 
   CC=pgcc COPT=-Mcache_align FOPT=-Mcache_align USE_MPI=yes

   You may need different configuration for tcgmsg or myrinet.
3. Unzip and untar the MOLPRO package in your build directory.
4. cd into the new molpro2006.1 directory
5. Run the following command to configure:

   ./configure -mpp -pgf90 -i4

   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 -mpp -pgf90 -i4
   
   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
   
   Program will be built for parallel execution
   found /usr/local/bin/perl version 5.008003
   Machine architecture is unix unix-i4 unix-linux
   Additional compilation pre-processor flags: mpp eaf
   
   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 ):
   
   
   Do wish to use tcgmsg, mpi, or myrinet? [tcgmsg]
   mpi
   Please give the name of the directory containing GA, MA libraries:
   (default ): 
   /local/home/ga-4-0-8/lib/LINUX
   If you want to use a special wrapper for parallel job startup
   please specify. (default /usr/pgi_rel/linux86/7.1/mpi/mpich/bin/mpirun): 
   
   Please give both the -L and -l loader options needed to access the MPI library
   Leave blank if you want to use the vendor supplied library on Cray
   or IBM SP, etc
   (default -L/usr/lib -lmpi):
   -L/usr/pgi/linux86/7.1/mpi/mpich/lib -lmpich
   MPI implementation is mpich
   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-mpp-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
   
   

6. 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.

make

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".i

./bin/molpro -n 2 mpptune.com 

Example of running with 2 nodes.

Run a small subset of tests:

make MOLPRO_OPTIONS="-n 2" -C testjobs quicktest

Run most tests except some long ones:

make MOLPRO_OPTIONS="-n 2" -C testjobs test

Run all tests:

make MOLPRO_OPTIONS="-n 2" -C testjobs bigtest

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

In directory bench, type:

./configure

To run benchmark, i,e., small3.com with 2-way parallel, type:

runbench 2 1 small3.com