Re: [AMBER] Problem with packmol-memgen when I try to installing Amber20 in GPU

From: Stephan Schott <>
Date: Fri, 26 Mar 2021 13:21:12 +0100

Hola Gerardo,
As David mentions, this doesn't look like an error, unless there was
something additional by the end of the installation that you omitted. That
SyntaxWarning is "new" as of python3.8, and points to be careful between
identities and equalities, which shouldn't be a problem in this case.
Give it a go with the tests, and see if you get any problem there.

El vie, 26 mar 2021 a las 13:01, David A Case (<>)

> On Fri, Mar 26, 2021, Dr. Gerardo Pérez Hernández wrote:
> >Dear Amber users, I am having trouble installing Amber20 on a computer
> with
> >Centos 7 and GPU. The problem lies in packmol-memgen and the Boost
> library,
> >initially make install stops when it reaches 94%, after updating the
> >packages and installing the latest version of cuda the compilation marks
> >that it reaches 100% and almost at the end it stops because it still has
> >problems with packmol-memgen and send me a message "-- Fixing Miniconda
> >script shebangs"
> I don't see any errors. The next step is to go to your installation
> directory (usually in ../../amber20, relative to the ambe20_src/build
> directory), type "source", and try running the tests.
> >SyntaxWarning: "is" with a literal. Did you mean "=="?
> > if not (c.isdigit() or c is " "):
> Above is just a warning, although Stephan should probably look at this.
> >-- Fixing Miniconda script shebangs
> This is a typical message at the end.
> It would be helpful to know what packages you had to update.
> ...good luck...dac
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Stephan Schott Verdugo
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharm. und Med. Chemie
Universitaetsstr. 1
40225 Duesseldorf
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Received on Fri Mar 26 2021 - 05:30:04 PDT
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