| 6:30:54 PM PDT - Mon, Jun 18th 2018 |
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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
- 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
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