Firefly and PC GAMESS-related discussion club

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Stefan Boresch
stefan@mdy.univie.ac.at

thanks for your reply. While Davide is correct that I was more
wondering about the SMP (multithreaded) aspect of things rather than
parallel jobs via MPI, the need for the procgroup file can't be stressed enough. (I mostly use openmpi for other programs, and there
a procgroup or similar file isn't needed when running on a multicore/SMP machine ...)

However, what took me longest about getting MPI parallel runs to work, was finding out that the input file (-i input.file) needs to
be in the first working directory, rather than the directory one
starts the job from (this applies even more so to the otherwise
neat -t option).

Maybe I am just to stupid to read the documentation, but this cost me a lot of time for trial and error, since the error messages are not very helpful. It certainly violates the principle of least surprise: the serial job runs OK, the parallel (MPI) job dies immediately with a very vague error message ...

Anyways, I am mostly up and running -- thanks for answering!

Stefan

On Mon Apr 26 '10 11:06pm, Pasquale Morvillo wrote
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>Your job is running in serial mode.
>Please read
>http://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.htmlhttp://classic.chem.msu.su/gran/gamess/linux_mpich.html and
>http://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.htmlhttp://classic.chem.msu.su/gran/gamess/comm_line.html
>if you want to run in parallel.
>You need to create a procgrop file (containing the string local 3 if you want to use 4 cores).
>In addition the number of working dirs is to be the same as the number of cores (or use -t option).