This guide is intended to aid in building the Chemistry at HARvard Molecular Mechanics (CHARMM) application for use on a x86 systems running Linux.
This guide was created for Version v30b2 of CHARMM using PGI Compiler Release 7.0 or 7.1.
Information about CHARMM (Chemistry at HARvard Molecular Mechanics) can be found at the CHARMM Web page.
Information about obtaining the source can be found at http://yuri.harvard.edu/
The Makefile in the ./build/UNX/Makefile_gnu directory needs the following changes:
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
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
119 ifdef PGI_F77 120 FC0 = pgf77 -c 121 else
129 ifdef PGI_F77 130 FC0 = pgf77 -c -Msecond_underscore -fastsse -V 131 #..FC0 = pgf77 -c 132 else
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
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.