Re: [AMBER] Install Amber22

From: David A Case via AMBER <>
Date: Mon, 30 Jan 2023 21:57:57 -0500

On Sat, Jan 28, 2023, ABDELATIF MESSAOUDI via AMBER wrote:

>Dear AMBER users,

I'm not sure if you are really getting emails from this list, or from me.

I've answered these before, but others may want to chime in here:

>~/amber22_src/AmberTools/src# ./configure_mpich gnu
>configure: error: The Fortran compiler gfortran will not compile files that
>call the same routine with arguments of different types.

This is an mpich problem. Some information is here:

The easiest workaround is to use your package manager to install mpich; you
don't say what OS you are using, but instructions for many common variants
are here:

More complex would be to downgrade the gfortran compiler to version 8 or so;
or to learn how to get environment flags into the mpich configure step.

>(found version "9.1")
>CMake Error at cmake/CudaConfig.cmake:15 (message):
>You turned on CUDA, but it was not found. Please set the
>CUDA_TOOLKIT_ROOT_DIR option to your CUDA install directory.

You cuda install directory needs to be found (by you). It is most often
at /usr/local/cuda or /usr/lib/cuda (or places like that).

Easiest thing to set the CUDA_HOME environment variable:

explore CUDA_HOME=/usr/local/cuda # or whatever the correct location is.
You can also set CUDA_TOOLKIT_ROOT_DIR in your run_cmake script.

...good luck...dac

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Received on Mon Jan 30 2023 - 19:00:05 PST
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