FSF: fatal error no. 0x00020027 means that you are out of disk space,
not out of memory. I'd advice you to use direct integral transformation
and determinant-based CI code. You may find pages 140-145 of the current
Firefly's manual useful.
On Tue Apr 11 '17 3:11pm, Alexandra Tsybizova wrote
>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?