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A Warning Appears with Reactor #1058

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Rintontin opened this issue Jun 22, 2024 · 0 comments
Open

A Warning Appears with Reactor #1058

Rintontin opened this issue Jun 22, 2024 · 0 comments
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unconfirmed This report has not yet been confirmed by the developers

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@Rintontin
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Hi...

A warning appears when I use the files produced by crest's nanoreactor.

crest version 3.0.1, Mon Jun 3 15:34:23 UTC 2024, commit (fb4d7cd) compiled by 'runner@fv-az567-521'
xtb version 6.7.0 (2d55ea9) compiled by 'runner@fv-az666-882' on 2024-06-20

To Reproduce
You can reproduce it by going to the crest's website: (example for benzene dimer).
https://crest-lab.github.io/crest-docs/page/examples/utilities/utils_6.html

crest struc.xyz --verbose --reactor --genpot 7.5 --genmtd 10 > crest-output-1.out

xtb struc.xyz --verbose --gfn 2 --md --input rcontrol > xtb-output.out

crest struc.xyz --verbose --reactor --fragopt > crest-output-2.out

xtb show the following warning:

########################################################################
[WARNING] Please study the warnings concerning your input carefully
-1- set_rdsetbl: Set-blocks will become obsolete in xtb 6.0 and newer
########################################################################

nanoreactor-warning.zip

@Rintontin Rintontin added the unconfirmed This report has not yet been confirmed by the developers label Jun 22, 2024
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