PGI Guide to CHARMM

This guide was created for Version v32b1 of CHARMM using PGI Compiler Release 7.1 for use on a 32-bit x86 system running Linux.

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