[AMBER] mdgx 'File not found' on macOS

From: <h.jolon.icloud.com>
Date: Thu, 19 Nov 2020 17:44:22 +0300

Hi, I try to reproduce mdgx tutorial 2.7 Deriving bonded parameters with mdgx <https://ambermd.org/tutorials/advanced/tutorial32/index.php>, I've already generated ORCA input files and also computed them, but when I try to "grep" with following command

> $ mdgx -i 2-extract.mdgx

where 2-extract.mdgx is

> &files
> -p Glycerol_vac.top
> -o concat.out
> -d energies.dat
> -x coords.cdf
> &end
> &speval
> data Conf*.oout
> &end

in Terminal I see

> Ascii2Mem >> Error. File .Conf236.out not found!
> Ascii2Mem >> File not found

First, I used AmberTools 18 on macOS Big Sur (compiled previously by myself on macOS Catalina) and then I've got AmberTools 20 from conda. I can see the same behavior on these 2 distributions of AmberTools. When I cp directory into a Linux cluster and run this command it works fine. So, is it Ambers's bug or Big Sur's? Or maybe I overlook some things?

Thank you for any help
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Received on Thu Nov 19 2020 - 07:00:03 PST
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