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Alex Granovsky
gran@classic.chem.msu.su

I'll take a look and keep you posted.

Kind regards,
Alex




On Tue Oct 9 '12 11:57pm, James Mao wrote
-----------------------------------------
>Hi Alex,

>I have tried both formats:

> FINAL_ENERGY_IS -743.9968151451

>or

>_FINAL_ENERGY_IS -743.9968151451

>but none of them works. GAMESS manual said the format should be
>"A16, F20.10". I don't know what is wrong.

>For Morokuma analysis, one need the first energy calculated at
>very beginning of scf calculations, as well as the last converged
>scf "final energy". Since the "rdeng" only requires "final energy",
>I guess the way it works is to skip the scf convergence calculations,
>which are most time consuming, by directly taking the scf final energies
>provided in $energ group. If I am correct, the program should begin
>the scf calculations by calculating the first energy, then skip the
>rest and just take the provided "final energy" as converged result.
>However, in both formats I tried, the program still calculated everything.
>The $energ input seems are completely ignored.

>If I can find some time I will test it in GAMESS. I noticed GAMESS uses
>$emoro instead of $energ.

>Best,
>James

>On Tue Oct 9 '12 0:35am, Alex Granovsky wrote
>---------------------------------------------
>>Hi James,

>>The code is rather stupid and very old.
>>It reads in 16 symbols followed by the energy value in a loop.
>>I'd say you cannot use spaces but I need to check this.
>>Try the following:

>>

 $energ
FINAL_ENERGY_IS -743.9968151451
FINAL_ENERGY_IS -1821.2021379833

>>etc...
>>
>>
>>I'll take a closer look at this tomorrow. Please keep us informed on your progress.

>>Kind regards,
>>Alex Granovsky
>>
>>
>>On Fri Oct 5 '12 10:17pm, James Mao wrote
>>-----------------------------------------
>>>Hi Alex,

>>>Can you give me some hint how to restart a MOrokuma EDA? I turned on "rdeng=.t." and provided "$energ" group. However Firefly quit without giving any error code. Is there any other files such as scratch files needed for a recover run? Here is my related input:

>>> $morokm iatm(1)=40 ichm(1)=1 bsse=1 rdeng=.t. $end
>>> $energ
>>> FINAL ENERGY IS     -743.9968151451
>>> FINAL ENERGY IS    -1821.2021379833
>>> FINAL ENERGY IS     -743.9976487840
>>> FINAL ENERGY IS     -743.9970367222
>>> FINAL ENERGY IS     -743.9968640580
>>> FINAL ENERGY IS    -1821.2069915703
>>> FINAL ENERGY IS    -1821.2040897740
>>> FINAL ENERGY IS    -1821.2023613371
>>> FINAL ENERGY IS    -2565.3106063779
>>> FINAL ENERGY IS    -2565.3514332620
>>> FINAL ENERGY IS    -2565.3538523354
>>> $end

>>>Thank you very much.
>>>Best,
>>>James

>>>On Tue Oct 2 '12 11:13pm, Alex Granovsky wrote
>>>----------------------------------------------
>>>>Hi,

>>>>FSF: error no. 0x00020070 means that you are running out of free
>>>>disk space or quota. Note Morokuma decomposition runs can use lots
>>>>of disk space as they cannot be run in direct mode.

>>>>Kind regards,
>>>>Alex Granovsky
>>>>
>>>>
>>>>
>>>>On Tue Oct 2 '12 1:30am, James Mao wrote
>>>>----------------------------------------
>>>>>Hi dear all,

>>>>>I am trying to run a Morokuma EDA calculations on firefly 8 (RC26) but it failed. It finished monomer SCF calculations, E3+E4 SCF calculations, E6 SCF calculations, but stopped at E1+E2 SCF calculations. The error code is:

>>>>> FSF: fatal error no. 0x00020070 in sub PWRIT2 on unit   8

>>>>>The exact same input also failed in firefly 7, at the beginning of monomer SCF calculations, with same error code.

>>>>>I have tried a different but similar molecule in a different computer, and ended up with the same error code. A simple molecule with same basis set (6-31+G**), or same molecule with simple basis set (4-31G) finished without any error. So what is wrong?

>>>>>Thanks for any help.
>>>>>Best,
>>>>>James