TDDFT error

[Javier Hernández Rojas]

Dear all,

I am trying to calculate an excited state of H3+ molecule and I obtain

the following error:

***************************************************

***************************************************

[Edoardo Aprà]

Could you please post again your message? There is not much output in your post.

[Javier Hernández Rojas]

Sorry. The error message is the following:

***********************************************************

MPI_ABORT was invoked on rank 1 in communicator MPI

COMMUNICATOR 3 DUP FROM 0 with errorcode -999.

****************************************************************

Thanks.

I attached the input and output files but I couldn't send them ???

Javier

[Edoardo Aprà]

Please try the following:

rename the files with the suffix ".txt" (for example "mv test.nw test.nw.txt; mv test.out test.out.txt'),

then try to attach and post the message again

[Javier Hernández Rojas]

Thanks. I am attaching the two files.

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

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[Edoardo Aprà]

This is another instance of the bug that was first reported in https://groups.google.com/g/nwchem-forum/c/9YkNOd8JQxg/m/YDahP5VYAgAJA

A github issue is open for this bug at https://github.com/nwchemgit/nwchem/issues/228

[Edoardo Aprà]

Commits
https://github.com/nwchemgit/nwchem/commit/7d012039f26ad35673ac4f33b7ebaf74041924f8
https://github.com/nwchemgit/nwchem/commit/674831de9976b0bb97dca0357abdfd4ae283bfc1
https://github.com/nwchemgit/nwchem/commit/bfc02ce293bcf1fdaab37ca5085fcec0e2f71131
address this bug

Commits have been pushed both to the `master` and `hotfix/release-7-0-0` branches