Unknown error? 'mo_r_and. _r2: g_x1m 4699350'

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Jenni

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Jul 12, 2024, 10:51:26 AMJul 12
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I have recently been doing some benchmarking of different functionals for singlet-triplet energy gaps. For 1 out of the 10 molecules I'm testing, the NWChem output file is not complete and displays this error message at the end: 

Screenshot 2024-07-10 at 16.19.48.png

This happens both with the PBE0 and B3LYP functionals. I cannot see anything wrong with the molecule in particular. Does anyone know what this error means? 

Edoardo Aprà

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Jul 12, 2024, 12:43:59 PMJul 12
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It is likely to be a memory error.
Please increase the memory input line.
For example

start my_input

memory total 2500 mb

geometry
...

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Jenni

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Jul 16, 2024, 9:03:10 AM (11 days ago) Jul 16
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Thank you Edoardo this solved my issue :)
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