Re: [AMBER] install Amber20 GPU Centos 7

From: David A Case <>
Date: Fri, 18 Jun 2021 08:22:30 -0400

On Fri, Jun 18, 2021, Sebastian Brickel wrote:
>I am trying to install Amber20 with CUDA on a cluster that runs Centos 7.
>I managed to install a serial version of Amber 20 and could also build
>the CUDA version. However ultimately the installation fails.

What was the last command that you typed before you got this error message?

> file failed to open for reading (No such file or directory):
> /proj/uucompbiochem/software/amber20/amber20mpi//bin/amber.pip

>the corresponding location is a dangling symlink.

It should point to
/proj/uucompbiochem/software/amber20/amber20mpi/miniconda/bin/pip. Do you
have such a file, or any files in that folder?

Have you tried to run the codes (e.g. run the tests)? This error occurs at
the very end, and it is unlikely that you need amber.pip anyway.

It would be helpful to see your run_cmake script. I'm not sure what folder
your amber20_src is in, or how you got an "amber20mpi" into your path.


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Received on Fri Jun 18 2021 - 05:30:03 PDT
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