Difference between revisions of "How to compile DOCK"

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This is for the Shoichet Lab local version of DOCK 3.5.54 trunk.
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'''Checking out the source files'''
 
'''Checking out the source files'''
  
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Commands:
 
Commands:
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ssh sgehead
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# 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 01:19, 5 December 2009

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