Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Errors in calculating large molecules

Andrey Degtyarev
ad.dycost@gmail.com

Hi all,
There was a problem in calculating molecular clusters over ~100 atoms.

Firefly 8.2.0, IntelMPI

Text of error:
         ********************
         1 ELECTRON INTEGRALS
         ********************
FSF: fatal error no. 0x00020027 in sub WRITEREC on unit  10

ADDRESS 0x094DBF37 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

In this case, a cluster of 87 atoms is calculated normally, out of 135 this error is output.

This message contains the 3 kb attachment
[ Ti45O90_b3lyp5_6-31d,p.inp ]

[ Previous ] [ Next ] [ Index ]           Tue Sep 12 '17 2:43pm
[ Reply ] [ Edit ] [ Delete ]           This message read 719 times