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://nwchemgit.github.io/index.php/NWChem_Documentation
I will appreciate any suggestions or help in this regard.
Thank you.
Sujala
|