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Re^6: Can I run cc-pVTZ using Firefly v7.1?

Gordon
gordon.driver@abo.fi


Hi Alex,

Thanks to you and all those others bearing with me.  I have followed your directions (which I am extremely grateful for), and received an error message "The program can't start because mpich.dll is missing from your computer.  Try reinstalling the program to fix this problem."  So, I looked in the FF directory, and saw "mpich_smp.dll" only, which I just renamed  "mpich.dll". I can now run from the from command line with/without external basis sets.

I had not previously preformed Alex's "step 4", which was the actual problem as far as I can tell.  I've been using Gabedit, and so hadn't needed to do "step 4" (or at least FF worked fine there).  I imagine running FiCo should been fine now also.

Thanks again for all the help, it is seriously appreciated.

Kind regards,
Gordon





On Sun Mar 14 '10 11:35am, Alex Granovsky wrote
-----------------------------------------------
>Hi Gordon,

>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
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>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


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