How to compile DOCK: Difference between revisions

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(Adapt to newer dock Makefile)
Line 13: Line 13:
  setenv CVSROOT /raid1/cvs
  setenv CVSROOT /raid1/cvs
  cvs co dock
  cvs co dock
cd dock/
  cvs co libfgz
  cvs co libfgz


Line 24: Line 23:
  cp Makefile Makefile.old
  cp Makefile Makefile.old
  modify Makefile:
  modify Makefile:
  comment out the following:
  #FC = gfortran -O3
  #CC = gcc -O3
  uncomment the following:
   FC = ifort -O3
   FC = ifort -O3
   CC = icc -O3
   CC = icc -O3
  SOURCES = gzopen.F gzclose.F gzread.F gzwrite.F gzbread.F gzbwrite.F gztell.F gzseek.F ftn_gzio.c
  make
  make
  cd ../i386/
  cd ../i386/
  cp Makefile Makefile.old
  cp Makefile Makefile.old
  modify Makefile (requires only uncommenting the following lines and commenting the respective pendants)
  modify Makefile
  comment out the following:
  #F77 = pgf77
  #FFLIBS = -lc -lgcc_eh -lgfortran
  #FFLAGS = -byteswapio ...
  uncomment the following:
   F77 = ifort
   F77 = ifort
   FFLAGS = -O3 -convert big_endian
   FFLAGS = -O3 -convert big_endian
  dock: $(ALLOBJS) dock.o
        @echo Linking all objects and creating dock
        @$(F77) $(FFLAGS) -Bstatic dock.o $(ALLOBJS) -L../libfgz -lfgz -lz -o dock
  make
  make




[[Category:Tutorials]]
[[Category:Tutorials]]

Revision as of 00:27, 28 August 2009

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:

csh
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 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
make
cd ../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
make