PGI Guide to CHARMM

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

Version
Application Notes
Source Information
Prerequisites
Configuration
Building
Running
Verifying Output
Known Issues

Version Information

This guide was created for Version v30b2 of CHARMM using PGI Compiler Release 5.2 or 6.0.

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/

Configuration and Set-up Information

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

Before:

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

After:

    65 # pgi pgf77 5.2, 6.0
    66 ifdef PGI_F77
    67 #..FC = pgf77 -O2 -Munroll -tp p6 -Mnoframe -Msecond_underscore
    68 #..LD = pgf77 -O2 -Munroll -tp p6 -Mnoframe -Msecond_underscore
    69
    70 CC = pgcc -Dnographics -Dgnu -Munderscoring -fastsse
    72 FC = pgf77 -Msecond_underscore -fastsse -V
    73 LD = pgf77 -Msecond_underscore -fastsse -V
    74
    75 FC0 = pgf77 -c -Msecond_underscore  -fastsse -V
    76 FC1 = pgf77 -c -Msecond_underscore  -fastsse -V
    77 FC2 = pgf77 -c -Msecond_underscore  -fastsse -V
    78
    79 endif

Before:

   119 ifdef PGI_F77
   120 FC0 = pgf77 -c
   121 else

After:

   129 ifdef PGI_F77
   130 FC0 = pgf77 -c -Msecond_underscore -fastsse -V
   131 #..FC0 = pgf77 -c
   132 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

Provided with the source distribution is a script used to check for correctness when running the tests from the distribution. This script ./test/compare.awk compares output files with previously generated output.

Known Issues and Limitations

None.

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