CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue


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6:30:54 PM PDT - Mon, Jun 18th 2018
Hello NWChem Developer,

I am trying to run some CCSD(T) energy calculations with quadruple-zeta basis set of a 5-atom system but it seems the memory requirement of the 2-e file size is a little off the chart (> 100GB). The input file reads:

Quote:username

echo
memory stack 1300 mb heap 200 mb global 1500 mb

start im

title "im"
charge 1

geometry units angstroms print xyz noautosym noautoz
C                  -2.23423902     0.59425408    -0.03224283

O                  -1.12129315     1.09129114    -0.09445519

O                  -3.30588587     0.19083810     0.02028232

Br                  1.41553615    -0.39477191     0.02227492

H                  -0.18608027     0.45084374    -0.04234683
end

basis
C  library aug-cc-pvqz

H  library aug-cc-pvqz

O  library aug-cc-pvqz
  1. BASIS SET: (15s,12p,13d,3f,2g) -> [7s,6p,5d,3f,2g]
Br S
 78967.5000000              0.0000280             -0.0000110

 11809.7000000              0.0002140             -0.0000860

  2687.1400000              0.0010560             -0.0004350

   760.0360000              0.0036880             -0.0014570

   241.8110000              0.0079340             -0.0033810

    38.4914000              0.1528680             -0.0576580

    24.0586000             -0.2786020              0.1123250

    14.3587000             -0.2188500              0.0756730
... (to keep it short)
end

ECP
Br nelec 10
Br ul
2 1.0000000 0.0000000
Br S
...
end

scf
 doublet

 THRESH 1.0e-5

 MAXITER 100

 TOL2E 1e-7
end

tce
 ccsd(t)

 FREEZE atomic

 thresh 1e-6

 maxiter 100
end

task tce


The error message reads
Quote:username

2-e (intermediate) file size =    106977507300

2-e (intermediate) file name = ./im.v2i

 available GA memory             1572841816  bytes

 available GA memory             1572841816  bytes

 available GA memory             1572841816  bytes

 available GA memory             1572841816  bytes

 available GA memory             1572841816  bytes

 available GA memory             1572841816  bytes

 available GA memory             1572841816  bytes

 available GA memory             1572841816  bytes

 available GA memory             1572841816  bytes

 available GA memory             1572841816  bytes

createfile: failed ga_create size/nproc bytes          5348875365

------------------------------------------------------------------------

------------------------------------------------------------------------


I could change the memory options at the beginning of the file but it just seems a little unrealistic to have GA as large as 100G for the nodes that I am using (two Intel Xeon E5-2680v2 “Ivy Bridge” 10-core, 2.8GHz processors, which is 20 cores total, and 128 GB of memory, 6.8GB per core).

I have also tried different "IO" and "2emet" options, for example,
Quote:username

tce
 ccsd(t)

 FREEZE atomic

 thresh 1e-6

 maxiter 100

 2eorb

 2emet 13

 tilesize 10

 attilesize 40
end
set tce:xmem 100

and
Quote:username
tce
 tilesize 2

 io ga

 2EORB

 2EMET 15

 idiskx 1

 ccsd(t)

 FREEZE atomic

 thresh 1e-6

 maxiter 100
end

but the job seems to hang there after printing out "v2 file size = "

Any insight on this issue is greatly appreciated!

Thank you in advance,
Rui