Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

if you have some troubles running Firefly from within FiCo,
why not to run it directly from the command prompt?

E.g., do the following:

1. Create C:\Firefly folder.
2. Unrar all the files of Firefly's distribution to this folder
3. rename mpibind.dll to mpibind.dll.old
4. Pick up the MPIBIND.NT-MPICH-SMP.DLL from C:\Firefly\bindings folder;
copy it to C:\Firefly, and rename to mpibind.dll
5. Put your input file (say test.inp) and basis set file (say, mybasis.lib) to C:\Firefly

6. Open the command prompt window
7. At command prompt, type:

C:
cd C:\Firefly

8. Run Firefly:

Firefly.exe -r -f -p -stdext -i C:\Firefly\test.inp -o C:\Firefly\test.out -b C:\Firefly\mybasis.lib -np 2


That's basically all. The external basis set file will be used if you add

 $basis extfil=.t. gbasis=name_of_your_basis_set $end

statement to your input file.

E.g., if the basis set file comes from the pvxz.zip archive on the Firefly's server,
then the name could be cc-pvtz (actually, it is contained in the cc-pvtz.lib file,
however, the name of file can be abitrary, what is important is
how the basis set is labeled - look into cc-pvtz.lib file to find the labels)

Regards,
Alex Granovsky

















On Sun Mar 14 '10 10:47am, Gordon wrote
---------------------------------------
>Hi Thomas,

>Yes, I have done as you suggested (from my first use of FiCo).  FF.exe selected. LIBDIR (on root) selected.  2 CPUs selected, and AUTO selected (as working dir).  I select input file, and press run (both with and without ext-basis set called using -b command) and I receive the error.  Alex made a comment now to use -o name_of_output_file, this makes the error message disappear!  However, now in the active job view I get a blinking cursor, and FF is actually not running.  With or without the -o command, I did see a (albeit blank = 0 kb) output file written to the same directory that contains the input file.

>I think I have all this set up correctly.  I have also tried to run FF from my desktop, where I place the entire folder "FIREFLY" and run from there, but still no dice.  I am also running FiCo from the desktop, and, I have moved my folder containing my input to the desktop, but again, no luck.

>I will keep reading and trying!  Thanks for all the help!

>Kind regards,
>Gordon

>On Sat Mar 13 '10 8:12pm, Pasquale Morvillo wrote
>-------------------------------------------------
>>On Fri Mar 12 '10 12:02pm, Gordon wrote
>>---------------------------------------
>>>Hello Thomas,

>>>Thank you for the nice advice.  I have been attempting to run FF from FiCo, using an external basis set (as per Pavel's instructions), but seem to come up with a variety of errors, depending on what I have tried.
>>
>>
>>Dear Gordon,
>>check your FiCo settings. Open the settings dialog box and check:
>>1. that you have selected a valid Firefly executable.
>>2. that you have loaded the external basis set in the "External basis set library file" edit box.
>>3. that you have a valid directory in the working directories; if you choose the List, then add a directory for each CPU cores used, i.e. if you select 2 CPU cores, you need to enter 2 dir. Otherwise select autocreate.
>>4. as first try, leave blank the "additional command line option" edit box.

>>To run a job, add an input file in the input file queues (main screen) and press "Run".

>>Using the above procedure, I am able to use FF with FiCo with an external basis set.

>>Good luck and let me know.

>>regards