water dimer

[Javier Hernández Rojas]

Hi all,

I am calculating the total energy of water dimer using

the ccCA module and the BSSE correction but I obtain

a message error as: "gridrtunc: no basis on ghost atom?"

I attach the input and output files. Thanks in advance.

Regards,

Javier

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[Edoardo Aprà]

You have hit a bug. I have opened a github issue about it https://github.com/nwchemgit/nwchem/issues/611

We might have a fix for it soon.

[Edoardo Aprà]

The following source patch should fix this bug for NWChem 7.0.2  https://github.com/nwchemgit/nwchem/commit/56b4b228f5adb8e0e2bedaa4062c5e6afcf7cb76.patch

Here is how to apply this patch on an existing NWChem 7.0.2 source code

cd $NWCHEM_TOP

wget https://github.com/nwchemgit/nwchem/commit/56b4b228f5adb8e0e2bedaa4062c5e6afcf7cb76.patch

patch -p1 < 56b4b228f5adb8e0e2bedaa4062c5e6afcf7cb76.patch

cd src/ccca

make

cd ..

make link

[Javier Hernández Rojas]

Dear Edoardo,

I have done it but I get the same error message:

(gridrtunc: no basis on ghost atom?                   4).

Regards,

Javier

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--

Prof. Javier Hernández-Rojas

Director del Instituto Universitario de

Estudios Avanzados en Física Atómica,

Molecular y Fotónica (IUdEA).

Departamento de Física.

Facultad de Ciencias.

Universidad de La Laguna.

38205, La Laguna, Tenerife

SPAIN, Tlf + 34 922 318255

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[Edoardo Aprà]

I have just tested the fix with the current 7.0.2. and master branches and they do both work for the input you uploaded.

Could you try to compile the  7.0.2 version  from scratch using the current github repository source (instead of using the release tarballs)

You can get the 7.0.2 version with the command

git clone -b hotfix/release-7-0-0 https://github.com/nwchemgit/nwchem.git nwchem-7.0.2

[Javier Hernández Rojas]

Thanks Edoardo, now it is working. BUT, I am trying to run it (in the background) using the following:

"mpirun -np 8 nchem input.nw > output &" and it stops, i.e. I cannot use "&" ????

Javier

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[Edoardo Aprà]

Could you provide more details about this problem?

What shell are you using? bash or csh/tcsh?

When does the process stop? Is it just after you hit the return key?

If you are you using bash, some MPI implementations might require the following command

nohup  mpirun -np 8 $NWCHEM_TOP/bin/LINUX64/nwchem input.nw >& output </dev/null &

[Javier Hernández Rojas]

Many thanks Edoardo. Now it is working fine. I am using bash with:

"mpirun -np 8 nwchem input.nw > output </dev/null &"

Javier

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[Javier Hernández Rojas]

Dear Edoardo,

I would like to calculate the total energy of an atom in the CBS extrapolation. Is it possible to do it

using the ccCA module?  Thanks in advance.

Javier

[Edoardo Aprà]

I must confess I have never used the ccCA module, therefore I  am not familiar with either its input options or its functionality.

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

[Javier Hernández Rojas]

Ok, but then how can you calculate it with nwchem?

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[Edoardo Aprà]

In NWChem there is no automated way of computing CBS. The user can generated the input file and then use the computed energies values for the CBS extrapolation.

[Javier Hernández Rojas]

Ok. Thanks again.

Javier

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[Javier Hernández Rojas]

Hi all,

I am calculating the total energy for the

helium atom using the ccCA module but

it does not work. Any help would be appreciated.

I attach the input and output files. Thanks in advance.

Javier

[Edoardo Aprà]

There is no aug-cc-pcvtz basis set for helium as the error says.

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

https://www.basissetexchange.org/

[Javier Hernández Rojas]

Yes. It cannot be calculated with ccCA module. Thanks again.

Javier

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