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
