PGI Guide to CHARMM

This guide was created for Version v30b2 of CHARMM using PGI Compiler Release 7.0 or 7.1 for use on a 32-bit x86 system running Linux.

Version Information
  This guide was created for Version v30b2 of CHARMM using PGI Compiler Release 7.0 or 7.1. This information is for a 32-bit x86 system running Linux.
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: 
    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 7.0, 7.1
    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
Verifying Correctness
  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.