createfile: failed ga create size=*********


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Forum Vet
Looking at your input deck, you don't specify the "memory" input. As a result you are using the default memory settings, which are set pretty small (I think it's 400 mb only, you can see that in the first part of your output). You should try and increase your memory usage. Don't know how many processors you are using, and how many processors you are running on one node.

Some information on using the memory keyword, see https://nwchemgit.github.io/Special_AWCforum/st/id648/Is_there_a_systematic_way_of_... .

Note, this is not a small 20 min single processor calculation.

Bert


[QUOTE=Dhaminah Nov 17th 7:36 am]This is my input file

echo

start cytosine_oh

geometry units bohr noautosym
    C   -0.88585950    -2.67531900    -0.80252415
C 1.83250395 -1.94806964 -0.92232063
C 2.46979608 0.59626734 -0.06738289
N 0.81506782 2.35228727 0.44314268
C -1.72632547 1.87745746 -0.06014199
N -2.37724606 -0.45255919 -1.16224647
O -3.38053327 3.44647379 0.33508870
N 4.94688010 1.13240987 0.21358662
H -1.35612541 -4.08910710 -2.24485177
H 3.28179767 -3.38084721 -1.21836650
H -4.28198798 -0.71685946 -1.16156268
H 5.41251821 2.86592369 0.88241272
H 6.28781773 -0.21710736 0.06809531
O -1.36453915 -3.96811090 1.54700866
H -1.18842914 -2.71714154 2.88370944
end

basis spherical
H S
    33.8650140              0.0060680
5.0947880 0.0453160
1.1587860 0.2028460
0.3258400 0.5037090
H S
     0.1027410              1.0000000
H S
     0.0324000              1.0000000
H P
     1.1588000              0.1884400
0.3258000 0.8824200
H P
     0.1027000              0.1178000
0.0324000 0.0042000
  1. BASIS SET: (10s,6p,4d) -> [5s,3p,2d]
C S
  5240.6353000              0.0009370
782.2048000 0.0072280
178.3508300 0.0363440
50.8159420 0.1306000
16.8235620 0.3189310
C S
     6.1757760              0.4387420
2.4180490 0.2149740
C S
     0.5119000              1.0000000
C S
     0.1565900              1.0000000
C S
     0.0479000              1.0000000
C P
    18.8418000              0.0138870
4.1592400 0.0862790
1.2067100 0.2887440
0.3855400 0.4994110
C P
     0.1219400              1.0000000
C P
     0.0385680              1.0000000
C D
     1.2067000              0.2628500
0.3855000 0.8043000
C D
     0.1219000              0.6535000
0.0386000 0.8636000
  1. BASIS SET: (10s,6p,4d) -> [5s,3p,2d]
N S
  8104.0716000              0.0008020
1216.0215000 0.0061740
277.2342800 0.0312330
76.9040230 0.1151980
25.8744190 0.2969510
N S
     9.3467670              0.4473490
3.5797940 0.2450030
N S
     0.7396100              1.0000000
N S
     0.2226170              1.0000000
N S
     0.0670060              1.0000000
N P
    26.8689870              0.0144780
5.9912270 0.0911560
1.7508420 0.2974200
0.5605110 0.4937960
N P
     0.1759480              1.0000000
N P
     0.0552310              1.0000000
N D
     1.7508000              0.2247700
0.5605000 0.6595600
N D
     0.1795900              0.8713600
0.0552000 0.7042200
  1. BASIS SET: (10s,6p,4d) -> [5s,3p,2d]
O S
 10662.2850000              0.0007990
1599.7097000 0.0061530
364.7252600 0.0311570
103.6517900 0.1155960
33.9058050 0.3015520
O S
    12.2874690              0.4448700
4.7568050 0.2431720
O S
     1.0042710              1.0000000
O S
     0.3006860              1.0000000
O S
     0.0900300              1.0000000
O P
    34.8564630              0.0156480
7.8431310 0.0981970
2.3062490 0.3077680
0.7231640 0.4924700
O P
     0.2148820              1.0000000
O P
     0.0638500              1.0000000
O D
     2.3062000              0.2027000
0.7232000 0.5791000
O D
     0.2149000              0.7854500
0.0639000 0.5338700
end

scf
thresh 1e-10
tol2e 1e-10
doublet
uhf
end

tce
freeze atomic
tilesize 40
thresh 1e-4
ccsd
nroots 1
end

task tce energy