Water Sample File Issues

[Dan K]

Hi All,

New NWChem user, and I keep running into issues running the sample water file. There's another thread about this topic, but doesn't look like it has been resolved to date.

Attached are the input and output files.

I installed NWChem on Windows using Windows Subsystem for Linux, Ubuntu 18.04 LTS with the command:

sudo apt install nwchem

Thanks! 

[Edoardo Aprà]

Dan

Could you please post the input, output and error files?

Thanks

[Dan K]

Hi Edoardo,

Thank you for the quick response. I am trying to post the files, but every time I attach a document, it says "error posting message". I'll keep trying, but in the meantime I copied the input file text and the end of the output file text if that's usable. There was no error file that I could see, and when i redirected stderr to an error file, it was empty.

Input file:

start h2o

title "Water in 6-311g* basis set"

geometry units au

 O 0.0 0.0 0.0

 H 0.0 1.43 -1.11

 H 0.0 -1.43 -1.11

end

basis

 H library 6-311g*

 O library 6-311g*

end

task scf optimize

EOF

Text from the end of the .out file:

 spcart_bra2etran: nbf_xj.ne.nbf_sj  (xj-sj) =                   5

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

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

  current input line : 

    13: task scf optimize

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

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

 This error has not yet been assigned to a category

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

 For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation

 For further details see manual section: No section for this category                                                                                                                                                                                                                                   

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

MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0

with errorcode 5.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.

You may or may not see output from other processes, depending on

exactly when Open MPI kills them.

EOF

[Edoardo Aprà]

Hi Dan

I completely forgot that the NWChem default package  shipped with Ubuntu 18.04 is buggy.

Could you try these commands to install an updated version (as described in https://github.com/nwchemgit/nwchem/releases/tag/v7.0.0-release)

sudo apt -y install curl  python3-dev gfortran  mpi-default-bin mpi-default-dev libopenblas-dev ssh

curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-data_7.0.0-3_all.ubuntu_bionic.deb
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem_7.0.0-3_amd64.ubuntu_bionic.deb

sudo dpkg -i nwchem_7.0.0-3*_bionic.deb

[Nazir Khan]

Sorry, didn't realize I couldn't add attachments within the google group interface. Here's the input and output files.

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[Dan K]

Oh wow, thanks for the heads up! Should I uninstall nwchem and nwchem-data from my computer first?

On Friday, August 28, 2020 at 3:46:35 PM UTC-4 Edoardo Aprà wrote:

Hi Dan

I completely forgot that the NWChem default package  shipped with Ubuntu 18.04 is buggy.

Could you try these commands to install an update version (as described in https://github.com/nwchemgit/nwchem/releases/tag/v7.0.0-release)

[Edoardo Aprà]

The commands I sent you should work without having to uninstall first.

If the commands fail, you will have to execute

sudo apt remove nwchem nwchem-data

[Nazir Khan]

Thanks so much, it worked perfectly with this!

Just FYI, the instructions on the linked site don't seem quite right. When I got to the fourth step, it kept telling me I couldn't install because nwchem depends on nwchem-data being installed. I think nwchem-data needs to be installed first, and the asterisk is too far back to cover both files? So I did: 

sudo dpkg -i nwchem-data*_ bionic.deb

sudo dpkg -i nwchem_7*_bionic.deb

And that worked.

Thanks again,

Nazir

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[Edoardo Aprà]

Yes, you are right about the correct dpkg commands. I will fix the instructions. Thanks for  the feedback