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Re: not enough memory

Pedro Silva
pedros@ufp.edu.pt


That extra memory is requested at the DLC-generation step. Your problem arises from the presence of Cs atom: I managed to find an earlier discussion of that problem:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-7403-910+00.htm


I managed to decrease the number of coordinates generated by deleting  angles using

$zmat auto=.t. dlc=.t.
delang=60
deltor=60
nonvdw(1)=61,6,
61,11,
61,21,
61,31,
61,41,
61,51,
61,55,
61,45,
61,35,
61,25,
61,15
frattl=1e-12

dlctol=1e-7 orttol=1e-8

$end


This deck eliminated all torsions and more than 60% angles, and no additional  memory was requested when generating DLC. I just don't know if the geometry optimization will be efficient .

Pedro S.

On Mon Jul 13 '15 1:37pm, David G. wrote
----------------------------------------
>Dear Firefly users

>In a fullerene like structure the optimization process started successfully and passed several steps till
>reached the current input file as you can see as attachment. When I tried to restart the job, Firefly requested more memory than former may be since the central atom is now closer to the fullerene and it is a new system. But this memory requirement is too much than I had expected so I was trying to turn off the direct scf and so on and all my efforts were not successful. I am thinking to use hard disk instead of memory but couldn't find any instruction in the manual. Would you please let me know whether there is a way to reduce the memory requirement of my job.

>Many Thanks, David

>ps
>attached please find the input and output files.


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