Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alex Granovsky
gran@classic.chem.msu.su

another problem is that DLC code generates ca. 7200 primitive
internals. You will need lots of memory for this job or better
use optimization in cartesians.

Kind regards,
Alex


On Fri Jul 19 '13 4:57pm, Alex Granovsky wrote
----------------------------------------------
>Dear Masoud,

>the problem with this input file is that it contains tabulation symbols.
>Firefly does not properly recognize tabulations. You need
>to replace them by spaces (I have just changed the code so
>it now recognizes tabs as well so this problem will go away
>in the next update).

>Hope this helps.

>All the best,
>Alex
>
>
>On Thu Jul 18 '13 4:14pm, Masoud Nahali wrote
>---------------------------------------------
>>Hello

>>I have checked the following input file several times and it doesn't seem to be some atoms less than 0.1 apart ! also I have tried the COORD=UNIQUE as it was proposed by someone in this forum but it didn't work too. I appreciate any comment on this issue in advance.

>>the error is:
>>
>>
>> **** THERE ARE ATOMS LESS THAN   0.100 APART, QUITTING... ****

>> ADDRESS 0x00695487 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>>ps:
>>attached you can see the input file.
>>
>>
>>Sincerely Yours
>>Masoud
>>SUT, ICTP