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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