Firefly and PC GAMESS-related discussion club


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



memory allocation for CASSCF

Alexandra Tsybizova
alexandra.tsybizova@org.chem.ethz.ch


Dear Firefly team, dear Dr. Granovsky,
I have faced problems with memory allocations during my CASSCF calculations.

Prior to doing a proper CASSCF run I did a test run with EXETYP=CHECK in the $CONTRL which terminated normally and did not reveal any memory problems. However, when i try to do an actual  CASSCF run I get an error "FSF: fatal error no. 0x00020027 ..." which points out that I have not allocated enough memory to the task. This error appears in the part of the output file which is responsible to the 2-electron integrals.

I am already using 479 MW of memory, which is on the edge of Firefly memory limit of 480 MW. Naturally, when I try to allocate the amount memory above 480 mwords  the job crashes with an error  "Fatal error in mem init, error code = 14"

I tried to use
./firefly8 -prealloc:500 in order to make Firefly to preallocate 500 MW, but this did not work.
Is there a solution to that problem?

Also, as my system is big, I have in-total 2950 orbitals, which, if I understood correctly from the manual, I should all put as a $VEC group into my input file. As a result, my input files are enormously big (~280 Mb) and often make such programs as WinSCF or Notepad++ crash when I try to open them. This is very unpleasant to work with, so I was thinking whether there might be is a way around this problem. Can I cut the number of orbitals in the $VEC group, and if so - how do I know which lines of the .dat file correspond to which orbital?


[ Previous ] [ Next ] [ Index ]           Tue Apr 11 '17 3:11pm
[ Reply ] [ Edit ] [ Delete ]           This message read 294 times