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Memory requirements increase with mwords

Dawid
dawid.grabarek@pwr.edu.pl


Dear Firefly Users,

I want to perform XMCQDPT2 single-point calculations with
CAS(14,14), i.e. very large CAS. I encounter numerous issues
with memory. I have used
$XMCQDPT2
bigcas=1
.
.
.
$END

to largely reduce memory requirements but it is still not enough.
Now, I noticed that if I use  either mwords=300 or mwords=320,
I get following errors:
********** ROUTINE MQLMB2 (   1) ***************************************
***** ERROR: MEMORY REQUEST EXCEEDS MAXIMUM.
  301512972 WORDS REQUIRED    300000000 AVAILABLE.

ADDRESS 0x093F7B87 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)


OR


********** ROUTINE MQLMB2 (   1) ***************************************
***** ERROR: MEMORY REQUEST EXCEEDS MAXIMUM.
  367923267 WORDS REQUIRED    320000000 AVAILABLE.

ADDRESS 0x603D7B87 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)


So why do I have greater requirements when I give more?
By the way, what can I do to decreases needed memory?
I provide essential parts of input (I think so):

$SMP
 np=4
 httnp=1
 smppar=.TRUE.
$END

$SYSTEM
 mwords=300
 timlim=36000
$END

$XMCQDPT
 bigcas=1
 inorb=1
 nstate=15
 wstate(1)=1,1,1,1
 edshft=0.02
 mxbase=30
 halloc=.TRUE.
 thrgen=1d-20
 genzro=1d-20
 threri=1.0d-20
 thrcon=1d-8
$END

Best wishes,
Dawid


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