Write external energy derivative file in trexio#4074
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juerghutter merged 3 commits intocp2k:masterfrom Mar 13, 2025
Merged
Write external energy derivative file in trexio#4074juerghutter merged 3 commits intocp2k:masterfrom
juerghutter merged 3 commits intocp2k:masterfrom
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Member
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Hi there, Is it just me or this PR produces the following error when compiling pdbg version: Best, |
Contributor
|
Yes, it needs
MARK_USED(energy_derivative)
at line 1042 of trexio_utils.F
Thank you.
…________________________________________
From: Rangsiman Ketkaew ***@***.***>
Sent: Thursday, March 13, 2025 2:22 PM
To: cp2k/cp2k
Cc: Jürg Hutter; State change
Subject: Re: [cp2k/cp2k] Write external energy derivative file in trexio (PR #4074)
Hi there,
Is it just me or this PR produces the following error when compiling pdbg version:
...
/home/rketka/github/cp2k/src/trexio_utils.F:122:68:
122 | SUBROUTINE write_trexio(qs_env, trexio_section, energy_derivative)
| 1
Error: Unused dummy argument ‘energy_derivative’ at (1) [-Werror=unused-dummy-argument]
f951: some warnings being treated as errors
Best,
Rangsiman
—
Reply to this email directly, view it on GitHub<#4074 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AD2WEUXM6RFBERZB6HPCJJ32UGBBHAVCNFSM6AAAAABY4CPCW6VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDOMRRGI2DGMBQGM>.
You are receiving this because you modified the open/close state.Message ID: ***@***.***>
[rangsimanketkaew]rangsimanketkaew left a comment (cp2k/cp2k#4074)<#4074 (comment)>
Hi there,
Is it just me or this PR produces the following error when compiling pdbg version:
...
/home/rketka/github/cp2k/src/trexio_utils.F:122:68:
122 | SUBROUTINE write_trexio(qs_env, trexio_section, energy_derivative)
| 1
Error: Unused dummy argument ‘energy_derivative’ at (1) [-Werror=unused-dummy-argument]
f951: some warnings being treated as errors
Best,
Rangsiman
—
Reply to this email directly, view it on GitHub<#4074 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AD2WEUXM6RFBERZB6HPCJJ32UGBBHAVCNFSM6AAAAABY4CPCW6VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDOMRRGI2DGMBQGM>.
You are receiving this because you modified the open/close state.Message ID: ***@***.***>
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