How to compile DOCK

This is for the Shoichet Lab local version of DOCK 3.5.54 trunk.

Checking out the source files

Commands:

csh
mkdir /where/to/put
cd /where/to/put
svn checkout file:///raid4/svn/dock
svn checkout file:///raid4/svn/libfgz

Compiling the program on our cluster

First, you need to set the path to the PGF compiler by adding this line to your .login file (at the end):

set path = (  /raid3/software/pgi/9.0.4/linux86-64/9.0-4/bin $path )

When you login to sgehead now, you should see the "Enabling pgf compiler" message

Commands:

ssh sgehead
cd /where/to/put/libfgz/trunk
make
cd ../../dock/trunk/i386
make

Compiling the program on the shared QB3 cluster

On one of the compilation nodes on the shared QB3 cluster (optint1 or optint2):

ssh optint2
cd /where/to/put/libfgz/trunk
cp Makefile Makefile.old
modify Makefile:
 uncomment the following:
 FC = ifort -O3
 CC = icc -O3
make
cd ../../dock/trunk/i386
cp Makefile Makefile.old
modify Makefile
 uncomment the following:
 F77 = ifort
 FFLAGS = -O3 -convert big_endian
make dock