Memory problems with LMP2 optimization
Rodolfo Briones
rodbrio at mail.ciq.uchile.cl
Tue Oct 28 22:59:17 GMT 2003
Dear Molpro Users:
I ve been trying to perform a geometry optmization through LMP2. (Dual
Athlon MP Machine, 1GB RAM, 17GB partition Scratch, Molpro 2002_6 binary
distribution)
But It seems there is a memory problem I still cannot solve.
The input:
_________________________________
file,2,St_LMP2_opt_FAVTZ.wf;
punch,St_LMP2_opt_FAVTZ.pun;
geomtyp=xyz
geometry={nosym;noorient;angstroms;
33
MP2_NW_05_Mini_Site01 geometry
}
basis=VDZ,F=AVTZ
hf;WF,132,1,0
mp2;
local,LOCAL=3,MERGEDOM=1,DELBAS=1;
PRINT,DOMAINS
direct,DMP2=1,DTRAF=0,PAGE_DTRAF=0
SAVE,4000.2
optg
coord,3N
ACTIVE,X1,Y1,Z1;
__________________________________
As the manual recommends also tested direct: DMP2=2 and PAGE_DTRAF=1
but before it finish the first LMP2 cycle, the output sends the error message:
D2EXT transformation finished. Total time: 1392.10 sec
(Integrals: 382.55 sec, Transformation: 985.89 sec, Sort: 23.60 sec)
Amplitudes will be saved to record 4000.2
NOT ENOUGH MEMORY IN CCSD: INCREASE BY******** WORDS
ERROR EXIT
CURRENT STACK: MAIN
...
DISK USED * 16.90 GB
SF USED * 2.60 GB
After the error 2 files of 2 GB remains in disk (eaf_T2400018118.TMPx001
and eaf_T2400018117.TMP)
What must I do to perform the calculation?
Increase the space in HD?
Decrease Gradient Thresholds?
Is there any INPUT keywords I've forgotten or misplaced?
Thanks in advance
Rodolfo Briones Jerez
Universidad de Chile
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