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           COPYRIGHT NOTIFICATION

This program discloses material protectable under copyright laws of
the United States. Permission to copy and modify this software and its
documentation for internal research use is hereby granted, provided
that this notice is retained thereon and on all copies or modifications. 
The University of Chicago makes no representations as to the suitability 
and operability of this software for any purpose. 
It is provided "as is" without express or implied warranty.

Use of this software for commercial purposes is expressly prohibited
without contacting 

   Jorge J. More'
   Mathematics and Computer Science Division
   Argonne National Laboratory
   9700 S. Cass Ave.
   Argonne, Illinois 60439-4844
   e-mail: more@mcs.anl.gov

Argonne National Laboratory with facilities in the states of
Illinois and Idaho, is owned by The United States Government, and
operated by the University of Chicago under provision of a contract
with the Department of Energy.

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           INSTRUCTIONS FOR SEQUENTIAL VERSION
          
The compressed tar file dgsol.tar.gz contains the dgsol
package for distance geometry problems.

1. Create the dgsol directory structure with

       gzip -d dgsol.tar.gz
       tar -xvf dgsol.tar

   This produces the directory dgsol and several subdirectories.

2. Set the environment variable DG_ARCH with one of the following:

       setenv DG_ARCH linux 
       setenv DG_ARCH rs6000 
       setenv DG_ARCH IRIX64

   This environment variable is needed because we mix Fortran and C code.
 
3. Change directories to dgsol and install the dgsol libraries with
 
       make libs

4. Create the executable dgsol with
   
       make exec
 
   in the subdirectory dgsol_s.

4. Run the sample program with
 
       dgsol -s3

   Compare the output in dg.sum with the output in the sample
   output file dg.linux.

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           INSTRUCTIONS FOR PARALLEL VERSION
          
The compressed tar file dgsol.tar.gz contains the dgsol
package for distance geometry problems.

1. Create the dgsol directory structure with

       gzip -d dgsol.tar.gz
       tar -xvf dgsol.tar

   This produces the directory dgsol and several subdirectories.

2. Set the environment variable DG_ARCH with one of the following:

       setenv DG_ARCH sun4 
       setenv DG_ARCH rs6000 
       setenv DG_ARCH IRIX64

   This environment variable is needed because we mix Fortran and C code.

3. The parallel version of DGSOL requires support for the MPICH message
   passing library. This requires setting several environment variables
   before making dgsol:
  
       setenv CC mpicc
       setenv FC mpif77

   The command mpirun must also be in your path. In most installations
   this command can be found is

       /usr/local/mpi/bin/mpirun

   A machine file dg.machines.<DG_ARCH> also needs to be created in the drivers
   directory containing the list of machines for the parallel execution.
 
4. Change directories to dgsol and install the dgsol libraries with
 
       make libs

5. Create the executable dgsol with
   
       make exec
 
   in the subdirectory dgsol_p. The LIBS definition of the Makefile in this 
   directory may need to be modified to add libraries needed for MPICH, or 
   to resolve external references.

6. Run the sample program with
 
       mpirun -np 3 dgsol -s3

   Compare the output in dg.sum with the output in the sample
   output file dg.linux.

   The command mpirun -np 3 dgsol -s3 uses 3 processors to run dgsol -s3.
   If we want to run on a specific set of machines we can use, for example,

       mpirun -np 3 -machinefile dg_mach dgsol -s6

   to use 3 processors (specified in dg_mach) to run dgsol -s6. 
   Consult the mpich user guide for more information on mpirun.
   

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           ADDITIONAL INFORMATION

Jorge J. More' and Zhijun Wu,
Distance geometry optimization for protein structures, 
Journal on Global Optimization, 15 (1999), pp. 219-234.

The file dgsol.info has (minimal) documentation for DGSOL

For current information, see

http://www.mcs.anl.gov/~more/dgsol/dgsol.html

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Last modification: December 22, 2004