How to compile DOCK: Difference between revisions

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


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'''Compiling the program on our cluster'''
'''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:
Commands:
  ssh sgehead
  ssh sgehead
# You should see "Enabling pgf compiler" when you login, otherwise seek help
  cd /where/to/put/libfgz/trunk
  cd /where/to/put/libfgz/trunk
  make
  make

Revision as of 17:15, 4 January 2012

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