PGI Guide to CHARMM

This guide is intended to aid in building the Chemistry at HARvard Molecular Mechanics (CHARMM) application for use on a x86 systems running 32-bit Linux.

Version Information

This guide was created for Version v32b1 of CHARMM using PGI Compiler Release 7.1.

Application Notes

Information about CHARMM (Chemistry at HARvard Molecular Mechanics) can be found at the CHARMM Web page.

Obtaining the Source Code

Information about obtaining the source can be found at http://yuri.harvard.edu/

Dependencies

None.

Configuration and Set-up Information

The Makefile in the ./build/UNX/Makefile_gnu directory needs the following changes:

Before: 

    66 # pgi pgf77 3.0
    67 ifdef PGI_F77
    68 FC = pgf77 -O2 -Munroll -tp p6 -Mnoframe -Mbyteswapio
    69 LD = pgf77 -O2 -Munroll -tp p6 -Mnoframe -Mbyteswapio
    70 endif

After: 

     66 # pgi pgf77 3.0
     67 ifdef PGI_F77
     68 FC = pgf90 -O2 -Munroll -Mnoframe -Mbyteswapio -fastsse
     69 LD = pgf90 -O2 -Munroll -Mnoframe -Mbyteswapio -fastsse
     70 endif

Before: 

   131 ifdef PGI_F77
   132 FC0 = pgf77 -c -Mbyteswapio
   133 else

After: 

   131 ifdef PGI_F77
   132 FC0 = pgf90 -c -Mbyteswapio -fastsse 
   133 else

Building CHARMM

Before building the CHARMM executable make sure that your shells "path" variable includes the location of the PGI compilers. Then execute the following command: 

  ./install.com gnu xxlarge FULL keepo keepf PGF77

Running CHARMM

There are a set of tests provided with the CHARMM distribution in the ./test directory. To run these tests, do the following: 

cd ./test
./test.com gnu

Verifying Correctness

Provided with the source distribution is a script used to check for correctness when running the tests from the distribution. This script (compare.awk) can be found in the directory ./test.

Known Issues and Limitations

None.

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