Difference between revisions of "How to compile DOCK"

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(dock_base setup to compile)
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First, you need to set the path to the PGF compiler by adding this line to your .login file (at the end):
 
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 )
+
  setenv DOCK_BASE ~xyz/dockenv
 +
echo DOCK_BASE set to $DOCK_BASE.
 +
  source $DOCK_BASE/etc/login
  
 
When you login to sgehead now, you should see the "Enabling pgf compiler" message
 
When you login to sgehead now, you should see the "Enabling pgf compiler" message

Revision as of 17:17, 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):

setenv DOCK_BASE ~xyz/dockenv
echo DOCK_BASE set to $DOCK_BASE.
source $DOCK_BASE/etc/login

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