How to compile DOCK

Revision as of 00:30, 28 August 2009 by Mysinger (talk | contribs) (bugfix)
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Checking out the source files

  • change to cshell.
  • create a directory for the source files.
  • change to this directory.
  • set the environment variable for CVS.
  • check out the dock sources.
  • check out the auxilliary libraries.

As commands:

mkdir /where/to/put/dock35
cd /where/to/put/dock35
setenv CVSROOT /raid1/cvs
cvs co dock
cvs co libfgz

Compiling the program

On a 64-bit machine, e.g. one of the compilation nodes on the shared QB3 cluster (optint1 or optint2):

ssh optint2
cd /where/to/put/dock35
cd libfgz/
cp Makefile Makefile.old
modify Makefile:
 comment out the following:
 #FC = gfortran -O3
 #CC = gcc -O3
 uncomment the following:
 FC = ifort -O3
 CC = icc -O3
cd ../dock/i386/
cp Makefile Makefile.old
modify Makefile
 comment out the following:
 #F77 = pgf77
 #FFLIBS = -lc -lgcc_eh -lgfortran
 #FFLAGS = -byteswapio ...
 uncomment the following:
 F77 = ifort
 FFLAGS = -O3 -convert big_endian