PC GAMESS/Firefly-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

this is the known problem.

It is not related directly with Firefly, but rather with NT-MPICH.
More precisely, NT-MPICH treats -i command line switch as its own
argument, and removes it from the command line after call to MPI_Init()

Thus, instead of

 -i pathfile.inp -o pathfile.out

what is actually passed to Firefly is:

 pathfile.inp -o pathfile.out

As Firefly cannot parse "pathfile.inp" as its own argument,
it assumes that this is the name of directory to store temporary files.
However, it fails to chdir to this "directory" and thus complains on command line errors.

PC GAMESS/Firefly prior to version 7.1.D used somewhat
different approach to parse command line arguments and
thus silently ignored this error.

Workaround:

All PC GAMESS/Firefly versions accepts both -option and /option syntax.
Next, the case of option is ignored. E.g., for -i option,
the following command lines are completely equivalent:

-i pathfile.inp
-I pathfile.inp
/i pathfile.inp
/I pathfile.inp

Thus, to avoid problems, you can simply use:

 /I pathfile.inp -o pathfile.out

with Firefly and NT-MPICH.

Regards,
Alex


On Tue Mar 10 '09 11:48pm, Maurizio Ciofalo wrote
-------------------------------------------------
>Dear All,
>the classical, plain command line for occasional sequential jobs (e.g. for semiempirical as well as NBO computations)

>pathfile_firefly -i pathfile.inp -o pathfile.out

>has worked fine over the past Firefly releases, though Firefly has been bound in parallel to NT-MPICH in Windows machines.
>Now it happens that, surprisingly, Firefly refuses starting the sequential jobs, giving also rise to the following error

> FATAL ERROR INITIALIZING PC GAMESS! CHECK YOUR COMMAND LINE OPTIONS!

> ON MASTER NODE, ERROR CODE IS : 0x00000040
>    Unable to create/change to temporary working directory

>Is there any way, at present, to start sequential jobs other than running a standard mpiexec with one process (a not too elengant way)?
>Regards
>Maurizio
>