How to compile DOCK: Difference between revisions
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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 | 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 | When you login to sgehead now, you should see the "Enabling pgf compiler" message | ||
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