[GE users] parallel jobs submission help

Reuti reuti at staff.uni-marburg.de
Sat Nov 27 08:53:55 GMT 2004

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To complete the things to mention for an integration of parallel molpro:

There is a hardcoded "/usr/bin/rsh" in "g/tcgmsg/ipcv4.0/parallel.c". For Linux 
you have to change it to:

#if defined(LINUX) 
      (void) execvp("rsh",argv2); 

Take care also to change "execv" to "execvp" in the statement above. When you 
already compiled Molpro, there is no need to recompile it, but just use the new 
compiled parallel command and copy it to your Molpro binary location, replacing 
the already during "make" and "make install" copied one.

The script should contain the lines:

export PBS_NODEFILE=$TMPDIR/machines
molprop myinputfile

this way you don't have to specify any "-n" or "-N" for Molpro at all, the 
information of the $PBS_NODEFILE is sufficient. If you want to check the 
correct distribution of scratch files, I found that Molpro will delete them 
immediately after opening, hence leaving them only open to the process having 
an open file handle on it. But you can check this (e.g. on Linux/AIX) with 
"lsof" (list open files).


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