Error in TDDFT Calculation: Global Arrays

[Anant bhasin]

Hello NWChem users,

I am running a RT-TDDFT simulation on NWChem v7.0.0. where my simulations is ending with an error of "all GAs must have same size:Received an Error in Communication".

The error gets printed out like:
" ------------------------------------------------------------------------
 convert_d2z: all GAs must have same size                   0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    66: task dft rt_tddft
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 This error has not yet been assigned to a category
 ------------------------------------------------------------------------
 For more information see the NWChem manual at
 https://github.com/nwchemgit/nwchem/wiki


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

"

I have tried:
1. Changing the number of processors.
2. Changing the memory allocation in terms of total memory and separate for stack heap and global array.

But all t=of them lead to the same error.
Any help or direction to proceed will be appreciated.

Thanks you

[Edoardo Aprà]

Could you post the input and output files?

[Anant bhasin]

Please use the following link for the :
input file: https://drive.google.com/file/d/1lQv4rNWpAuhAfpKGhaDxamD1zVESGsK9/view?usp=sharing

Output file: https://drive.google.com/file/d/1b2CUymMZACb56Auj4eOexZBMHYt77lFk/view?usp=drive_link

Error file: https://drive.google.com/file/d/1POtUOg-u6X_v1_58V4QmKDGqwFR2Jvco/view?usp=drive_link

Please let me know if you can access these. Thank you

[Edoardo Aprà]

I am not able to reproduce this failure with NWChem 7.2.0 .

My suggestion is to install NWChem 7.2.0 .

Another suggestion is to change the beginning of the basis set input section from

basis

to

basis spherical

This should avoid linear dependencies that might be the cause of your failure.

[Anant bhasin]

The job will run for a while depending upon the number of processors you are using. Then it will show this error.

For me it was 50+ mins with 2 processors and 5 min. approx. with 4 processors.

If possible can you share your number of processors and memory allocations?

[Edoardo Aprà]

I have been using 2-3 processors with default 1000 mb memory allocation. The jobs goes past your point of failure within 10 minutes.