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.
This guide was created for Version v32b1 of CHARMM using PGI Compiler Release 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:
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
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
131 ifdef PGI_F77 132 FC0 = pgf77 -c -Mbyteswapio 133 else
131 ifdef PGI_F77 132 FC0 = pgf90 -c -Mbyteswapio -fastsse 133 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 (compare.awk) can be found in the directory ./test.