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

Commands:

ssh sgehead
# You should see "Enabling pgf compiler" when you login, otherwise seek help
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