Dear David and Stephan,
Thanks for your reply. I forgot to mention that when it finished compiling
I tried to run the test, but it did nothing. As suggested to me I have
checked the "source amber.sh" and had an error in my path into .bashrc,
after fixed and activate the source, even so the test does not run, I had
to enter the test subdirectory and "make test" , all was good without
errors.
Thanks again for your help
Gerardo
==============================================================
make[2]: Leaving directory `/media/disk2/Amber20/amber20/test/scaledMD'
make[1]: Leaving directory `/media/disk2/Amber20/amber20/test'
make[1]: Entering directory `/media/disk2/Amber20/amber20/test'
Finished serial test suite for Amber 20 at Fri Mar 26 14:41:33 EDT 2021.
make[1]: Leaving directory `/media/disk2/Amber20/amber20/test'
196 file comparisons passed
0 file comparisons failed
0 tests experienced errors
Test log file saved as
/media/disk2/Amber20/amber20/logs/test_amber_serial/2021-03-26_14-32-36.log
No test diffs to save!
El vie, 26 mar 2021 a las 6:22, Stephan Schott (<schottve.hhu.de>) escribió:
> 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.
> Cheers,
>
> El vie, 26 mar 2021 a las 13:01, David A Case (<david.case.rutgers.edu>)
> escribió:
>
> > 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 amber.sh", 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
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
> --
> Stephan Schott Verdugo
> Biochemist
>
> Heinrich-Heine-Universitaet Duesseldorf
> Institut fuer Pharm. und Med. Chemie
> Universitaetsstr. 1
> 40225 Duesseldorf
> Germany
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Fri Mar 26 2021 - 13:30:02 PDT
