Insufficient memory for f12_gij

[Juan Camilo Zapata]

Hi Molpro users/developers!

I'm trying to run a harmonic frequency calculation using the CCSD(T)-F12c/cc-pVDZ-F12 model chemistry for pyrazine (C4H4N2) but I'm getting the following error:

" Insufficient memory for f12_gij. Need:   26.0 MW. Have   21.2 MW

  ? Error

  ? Insufficient memory

  ? The problem occurs in lmp2_f12_drv

 GLOBAL ERROR fehler on processor   0"

This is the input file that I'm using:

"memory,180,g 

***, c-C4H4N2_1 harmonic frequencies

basis=cc-pVDZ-F12

orient,mass

geomtyp=xyz

symm=auto

geometry={

10

C        -0.75458        1.09979        0.00780

C         0.63306        1.17679        0.01475

N         1.42175        0.07614        0.01556

C         0.75970 -1.10500        0.00911

C        -0.62794 -1.18200        0.00216

N        -1.41663 -0.08135        0.00135

H        -1.30073        1.97543        0.00755

H         1.07895        2.10748        0.01947

H         1.30585 -1.98064        0.00936

H        -1.07384 -2.11269       -0.00256

}

mass,iso

hf

ccsd(t)-f12c

optg

frequencies,symm=auto

---"

I haven't been able to figure out how to solve this problem. I'm running this calculation on a cluster requesting the following features:

NCPUS: 8

Memory: 245GB

JobFS Memory: 245GB

Does anyone has some insight into how can I solve this problem?

Thanks!

Cheers,

Juan

[Peterson, Kirk]

Juan,

 

I guess the obvious is to increase the amount of memory you're requesting on the memory card.  You're currently asking for 180 gb, so maybe try 200 ?

 

regards,  -Kirk

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[Hans-Joachim Werner]

memory,180 g means 180 Gigawords (in the current molpro version), which is 1440 GB. Very likely this is much more than you physically have. If you cluster shows 245GB and you have 8 processes it means you can use about 3.5 GW per process (see https://www.molpro.net/manual/doku.php?id=running_molpro_on_parallel_computers). I think your calculation should not need that much (but I am not sure how much F12c needs). So it’s best to remove the memory card from the input and use, e.g.

molpro -m2g input

If F12c needs too much try F12b.

Best wishes
Joachim

[Juan Camilo Zapata]

Hi everyone!

Using -m2g in the submission file fixed the problem. Thanks so much!

Cheers,

Juan