Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI)

From: David A Case <david.case.rutgers.edu>
Date: Wed, 2 Feb 2022 08:43:26 -0500

On Wed, Feb 02, 2022, Michael Coleman wrote:
>
>In particular, according to the man page, one must start a program that intends to call readline with these lines:
>
> #include <stdio.h>
> #include <readline/readline.h>
> #include <readline/history.h>
>
>The Amber CMake file only uses the second of these three lines.

Thanks for the report. We'll try out the change at our end.

>CMake Error at
>AmberTools/src/packmol_memgen/packmol_memgen/lib/packmol/CMakeLists.txt:6
>(add_executable):
> Cannot find source file:
> packmol.f90

This is quite odd: the file is certainly there in the distribution tarball.
Can you check in your folders? This error has not been reported below, and
I don't see how things would be different on RHEL (which we don't routinely
test) versus any other distro.

...thanks again for your reports....dac


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Feb 02 2022 - 06:00:02 PST
Custom Search