Dawid
dawid.grabarek@pwr.edu.pl
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