error while running basic sample file of H2o

[Ekant V. vats]

Hello All,

I am very beginner to Nwchem, trying to run this on the supercomputer. 

I have run the sample files of h2o and n2 so many times, which give the following error-

               current input line :

               9: task scf optimize

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

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

This error has not been assigned to a category

Any help will be appreciated.

[Edoardo Aprà]

Please post complete input and output files

[Ekant V. vats]

Thanks for the quick response.

Attached are the input and output files.

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[Edoardo Aprà]

The input file is fine.

There are installation problems, instead.

Did you install NWChem yourself? What envirornment variables did you set?

Cheers, Edo

On Monday, August 3, 2020 at 11:41:04 PM UTC-7, ekant wrote:

Thanks for the quick response.

Attached are the input and output files.

On Mon, Aug 3, 2020 at 10:41 PM Edoardo Aprà <edoard...@gmail.com> wrote:

Please post complete input and output files

On Sunday, August 2, 2020 at 7:33:54 AM UTC-7, ekant wrote:

Hello All,

I am very beginner to Nwchem, trying to run this on the supercomputer. 

I have run the sample files of h2o and n2 so many times, which give the following error-

               current input line :

               9: task scf optimize

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

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

This error has not been assigned to a category

Any help will be appreciated.

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To unsubscribe from this group and stop receiving emails from it, send an email to nwchem-forum+unsubscribe@googlegroups.com.

[Ekant V. vats]

Thanks for your reply.

The nwchem is installed on supercomputer, I haven't. I have just followed the commands.

Anyway, thank you very much.

On Tue, Aug 4, 2020, 9:56 PM Edoardo Aprà <edoard...@gmail.com> wrote:

The input file is fine.

There are installation problems, instead.

Did you install NWChem yourself? What envirornment variables did you set?

Cheers, Edo

On Monday, August 3, 2020 at 11:41:04 PM UTC-7, ekant wrote:

Thanks for the quick response.

Attached are the input and output files.

On Mon, Aug 3, 2020 at 10:41 PM Edoardo Aprà <edoard...@gmail.com> wrote:

Please post complete input and output files

On Sunday, August 2, 2020 at 7:33:54 AM UTC-7, ekant wrote:

Hello All,

I am very beginner to Nwchem, trying to run this on the supercomputer. 

I have run the sample files of h2o and n2 so many times, which give the following error-

               current input line :

               9: task scf optimize

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

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

This error has not been assigned to a category

Any help will be appreciated.

--
You received this message because you are subscribed to the Google Groups "NWChem Forum" group.

To unsubscribe from this group and stop receiving emails from it, send an email to nwchem-forum...@googlegroups.com.

To view this discussion on the web visit https://groups.google.com/d/msgid/nwchem-forum/ec6a72eb-78a4-4eca-ba76-381189753f0bo%40googlegroups.com.

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