input error

[Xdrake]

Hi,

I have been trying to find the electronic energy of a small molecule with 21 atoms. When I tried to run it I received an error,

input_mem_size: memory [[total] <total_size>] [heap <heap_size>] [stack <stack_size>] [global <global_size>] [<units>] [verify|noverify] [hardfail|nohardfail]                   0

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

 input error at line    5: illegal character reading floating point number

 memory total 1000mb

 .................*.

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

  current input line : 

     5: memory total 1000mb

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

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

 There is an error in the input file

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

 For more information see the NWChem manual at 

 http://www.nwchem-sw.org/index.php/NWChem_Documentation

 For further details see manual section: 

-1:0:input_mem_size: memory [[total] <total_size>] [heap <heap_size>] [stack <stack_size>] [global <global_size>] [<units>] [verify|noverify] [hardfail|nohardfail]:: -1

My Input file is as follows

Title "energy"

echo

print medium

charge 0

memory total 1000 stack 250 global 500 mb

geometry  nocenter noautosym noautoz

Si        -2.81384        2.02114       -0.22783

Si         0.08570        3.13054       -0.24222

Si        -1.80990       -0.72825        0.79463

O         -1.40415        2.67928       -0.71884

O         -2.70951        0.41893        0.06838

O         -3.42819        2.81086        1.07986

H         -3.79988        3.68065        0.87316

O         -3.93307        2.22768       -1.42803

O         -2.76556       -1.66202        1.75207

O         -1.11570       -1.68584       -0.34612

O          0.88049        3.82035       -1.50720

O          0.01959        4.23703        0.96825

H         -4.62728        1.55299       -1.43506

H         -3.65113       -1.81751        1.39671

H         -0.43901       -1.24005       -0.87937

H          1.31200        3.17352       -2.08550

H          0.01833        5.15230        0.65267

O          0.97911        1.84321        0.24951

O         -0.59740       -0.10710        1.71715

H          0.77022        1.54562        1.15215

H         -0.18640       -0.78002        2.28492

end

basis

 * library 6-31G*

end

dft

 xc b3lyp

 direct

 iterations 700

 decomp

end

driver

 maxiter 700

end

set grid:eaf_size_in_dbl             20056993

task dft optimize

task dft energy

[Edoardo Aprà]

Space is needed before the memory units. For example

memory total 1000 mb

memory total 1000 mb global 400 mb

memory stack 500 mb heap 100 mb global 400 mb

[Edoardo Aprà]

https://nwchemgit.github.io/Memory.html

[Sahan Godahewa]

Hi,

I am still getting the same error.

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[Edoardo Aprà]

Please post complete input and output files. If you add the echo keyword in the first line of to the input file, understanding your issue would be easier.

https://nwchemgit.github.io/ECHO.html

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