Need help for MP2 calculation

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ROHF MP2 calculation
I want to perform ROHF MP2 calculation since I have high spin contamination in the UHF calculation. It seems that NWChem TCE module can only perform the ROHF.

I am having hard time to estimate the memory and the number of processors. Highlighted is the error I found while running the job. The job was run with 8000 processors in the supercomputers for 30 minutes.

Input:
echo
title "MP2"
memory stack 1000 mb heap 50 mb global 950 mb
start MP2
charge 0
Geometry

SCF
Doublet
ROHF
maxiter 500
end

tce
MP2
2eorb
tilesize 16
freeze atomic
end

Task tce energy

Output:

Parallel file system coherency ......... OK

Fock matrix recomputed
1-e file size = 4210802
1-e file name = ./MP2.f1
Cpu & wall time / sec 11.3 11.4
4-electron integrals stored in orbital form

v2    file size   =     566341224366
4-index algorithm nr. 1 is used
imaxsize = 30
imaxsize ichop = 0
available GA memory 429755096 bytes
------------------------------------------------------------------------
createfile: failed ga_create size=*********
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation

I will appreciate any suggestions or help in this regard.

Thank you.

Sujala
Edited On 10:16:04 AM PDT - Mon, Jul 11th 2016 by Sujala


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