MSCD Package Installation and Release Notes

• Parallel platforms
  Cray T3E supercomputer running Unix
  COMPS network of workstations running Unix
  

• Sequential platforms
  Cray J90 supercomputer running Unix
  Sun workstations running Unix
  PC Windows DOS system
  Macintosh Power PC
  

• Other platforms
  On other platform, you may write your own userxxxx.cpp file. Instructions for creating your own userxxxx.cpp file are provided here.
  

• Disk space requirement
  The final binaries of the package require 3 to 10 megabytes of hard disk space, depending on platform and compiling options.

• Memory space requirement
  The memory requirement depends on the cluster size, multiple scattering order and Rehr-Albers approximation order. To perform an accurate calculation (cluster size around 100, multiple scattering order 8, Rehr-Albers approximation order 4, pathcut 0.01), about 20 megabytes of memory space are needed.

• Calculation time
  The calculation time is very dependent on machine and problem size.

Download software

• We offer free download of our MSCD package, containing the source code.

Unzip downloaded package

• To unzip the downloaded package on a PC Windows system:
  winzip

• To unzip the downloaded package on a Unix system:
  unzip
  

• To unzip the downloaded package on a Macintosh OS system:
  unzip

• More information about unzip can be found elsewhere on the internet
  

Compile source code

• To compile the source code on a PC under Windows DOS system:
  make -f mscdpc.mak

• To compile the source code on a Sun Workstation under Unix:
  make -f mscdsun.mak

• To compile the source code on a Cray J90 sequential supercomputer under Unix:
  make -f mscdj90.mak

• To compile the source code on a Cray T3E parallel supercomputer under Unix:
  make -f mscdt3e.mak

• To compile the source code on a COMPS network of workstations under Unix in parallel mode:
  make -f mscdcomp.mak

• To compile the source code on another platform:
  Typically, you need to create a project which includes program names and their needed source files. Here is the list:

  • calchi
    userinfo.cpp userutil.cpp cartesia.cpp polation.cpp curvefit.cpp pdinten.cpp pdintena.cpp calchi.cpp

  • calnox
    userinfo.cpp userutil.cpp cartesia.cpp polation.cpp curvefit.cpp pdinten.cpp pdintena.cpp calnox.cpp

  • calnox
    userinfo.cpp userutil.cpp cartesia.cpp polation.cpp curvefit.cpp pdinten.cpp pdintena.cpp calnox.cpp

  • caldif
    userinfo.cpp userutil.cpp cartesia.cpp polation.cpp curvefit.cpp pdinten.cpp pdintena.cpp caldif.cpp

  • calfac
    userinfo.cpp userutil.cpp polation.cpp phase.cpp msfuncs.cpp rotamat.cpp fcomplex.cpp scatter.cpp calfac.cpp

  • poconv
    userinfo.cpp userutil.cpp potentia.cpp poconv.cpp

  • psconv
    userinfo.cpp userutil.cpp fcomplex.cpp phase.cpp psconv.cpp

  • rmconv
    userinfo.cpp userutil.cpp radmat.cpp rmconv.cpp

  • calmfp
    userinfo.cpp userutil.cpp meanpath.cpp calmfp.cpp

  • calvib
    userinfo.cpp userutil.cpp vibrate.cpp calvib.cpp

  • mscd
    userinfo.cpp userutil.cpp cartesia.cpp polation.cpp curvefit.cpp pdinten.cpp pdintena.cpp fcomplex.cpp msfuncs.cpp pdchifit.cpp vibrate.cpp meanpath.cpp phase.cpp radmat.cpp rotamat.cpp mscdrun.cpp mscdruna.cpp mscdrunb.cpp mscdrunc.cpp mscdrund.cpp mscdrune.cpp mscdjob.cpp mscdmain.cpp jobtime.cpp
    userpc.cpp (for PC only)
    usersun.cpp (for Sun workstation only)
    usermac.cpp (for Macintosh only)
    userj90.cpp (for Cray J90 only)
    usert3e.cpp (for Cray T3E only)
    usercomp.cpp (for COMPS network of workstations only)
    

Develop Source Code for Other Platforms

• For each platform, there is only one userxxxx.cpp file, which is platform dependent, e.g. userpc.cpp for a PC, usersun.cpp for a Sun Unix system, etc. If you have a platform that is not listed above, you may develop your own userxxxx.cpp file. You will need to implement the following 9 functions that are defined in the userutil.h header file:

• 27. int computer(char *name=NULL,int size=0) --- copy name of computer into name with length limit of size, and return code of the computer.
  As minimum coding, you may copy this function from userpc.cpp and replace the computer name "an IBM Personal Computer" with your actual computer name.
  

• 28. long timeprocessor() --- return current CPU time in seconds
  As minimum coding, you may make an empty code in this function and return zero for CPU time.
  

• 29. int mpiinit(int *argc,char ***argv) --- initialization of message passing interface for parallelization
  As minimum coding, you may copy this function from userpc.cpp without any change.
  

• 30. int mpigetmype() --- get id or rank of the current processor element
  As minimum coding, you may copy this function from userpc.cpp without any change.
  

• 31. int mpigetnumpe() --- get total number of processor elements
  As minimum coding, you may copy this function from userpc.cpp without any change.
  

• 32. int mpisend(char *buffer,int bufsize,int destpe,int tag) --- send out a memory buffer with size bufsize to the destination processor destpe with message tag (tag)
  As minimum coding, you may copy this function from userpc.cpp without any change.
  

• 33. int mpireceive(char *buffer,int bufsize,int sourcepe,int tag) --- receive from source processor element sourcepe a memory buffer with size bufsize and put in buffer
  As minimum coding, you may copy this function from userpc.cpp without any change.
  

• 34. int mpiend() --- finalize the message passing interface
  As minimum coding, you may copy this function from userpc.cpp without any change.
  

• 35. int sendemail(char *mailpath,char *message,char *stamp, char *fromaddress=NULL,char *toaddress=NULL,char *subject=NULL, char *ccaddress=NULL,char *bccaddress=NULL,int stamp=1) --- send email from fromaddress to toaddress, cc to ccaddress, bcc to bccaddres, with subject, message and stamp if stamp != 0
  As minimum coding, you may copy this function from userpc.cpp without any change.
  

• This program package was written by Yufeng Chen and Michel A. Van Hove at Lawrence Berkeley National Laboratory. We offer free download. You can freely copy, change and use it. However, the program package or its components may not be sold, leased, licensed or otherwise traded or commercialized in any way.

• Please acknowledge use of this package, called MSCD photoelectron diffraction program package, as: "Yufeng Chen and Michel A Van Hove, private communication".
  A useful reference is: Y. Chen, F.J. García de Abajo, A. Chassé, R.X. Ynzunza, A.P. Kaduwela, M.A. Van Hove and C.S. Fadley, Phys. Rev. B 58, 13121 (1998).

• The authors do not guarantee that the calculation results obtained from this program package will be correct. 

• None