Hugo,
the actual error message probably extends to several lines, you just
provided the last line citing the code line, in which the error occurred.
Maybe you error is input-related, since the erroneous file is
"all_min.in". You may want to examine the complete error message
carefully and have a look at the input file.
Best,
Anselm
Bioinformatik | NHR.FAU
Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Germany
Am 03.11.2023 um 00:19 schrieb Hugo Yuset Samayoa Oviedo via AMBER:
> I am following the cucurbituril binding energy tutorial in AMBER 22.
>
> I am at the step of doing relaxation of all the atoms in my structure using:
>
> All atoms minimization
> &cntrl
> imin = 1,
> maxcyc = 10000,
> ncyc = 500,
> ntb = 0,
> ntr = 0,
> cut = 10.0
> /
>
> but I am getting the following error message:
>
> "At line 980 of file /Directory/mdin_ctrl_dat.F90 (unit=5, file="all_min.in")"
>
> Does anyone have any suggestions on how to address this issue?
>
> Thanks,
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Received on Fri Nov 03 2023 - 04:30:03 PDT
