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Re^2: Preprocessing problem

Alex Granovsky
gran@classic.chem.msu.su


Dear Pavel,

The relative paths during preprocessing are indeed relative
to Firefly's master process working directory.

With -t /my/scr/dir/for/ff/, the latter would be:

/my/scr/dir/for/ff/ff8.0

With -t /my/scr/dir/for/ff, the latter would be:

/my/scr/dir/for/ff.0

so here is the difference.


All the best,
Alex



On Fri Oct 12 '12 5:55pm, Solntsev Pasha wrote
----------------------------------------------
>I was impatient and played a little bit more with #libdir option and finally I ran my job successfully.
>Key moments:

>In an input file i have #libdir ../basis

>and i started FF8 with -t key, but additional slash should be added to the end of the path. Such as.

>-t /my/scr/dir/for/ff/

>I put all files into "basis" directory in /my/scr/dir/for/ff and job was successfully started.  

>I remember Alex put somewhere info about that extra slash in the end of the path. If i understand correctly, FF creates all needed directories under /my/scr/dir/for/ff/ if extra slash is present.

>Anyway, it works. Sorry for disturbing.

>Pavel.
>
>
>
>On Thu Oct 11 '12 7:11pm, Solntsev Pasha wrote
>----------------------------------------------
>>Dear Alex.

>>I am trying to read basis sets via #libdir preprocessing option. I read lesson #3 from "Tutorial" page an played by myself. However, problem still there.

>>I added #libdir ./basis to my input file. Once you posted that the path is relative to the scratch directory. I assume, it is after -t key from command line. I created directory "basis" and copied all my files to it. But no luck. In just case i created the same folder in FF8 home directory and even my working directory but now luck. Basis set even for first atom hasn't been read. The format of the basis set file should be correct. It looks exactly as i saw in examples. Could you please check this feature in the latest beta version. Could you clarify once again, the path in #libdir is relative to what: FF home directory, scratch directory (-t) or working directory (directory with an input file).

>>One more thing. Is it possible to add string into output file to show what directories are used and for what. For example:

>>SCRATCH dir1, dir2, .... etc
>>BASIS SET dir1, dir2 etc
>>EXTENSIONS dir1
>>PREPROCESSING DIRS dir1, dir2, ... etc

>>It would very helpful to catch mistakes with syntax.

>>Pavel.
>>
>>
>>
>>
>>


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