The problem turns out to be that this file is listed in a .gitignore. I was using my own temporary git repo to assist with rapid retries of the build and analysis of failures, but because of the .gitignore, this file never made it into the repo.
Specifically, in 'amber20_src/AmberTools/src/packmol_memgen/.gitignore', we have
# native executables built by Python script
packmol_memgen/lib/packmol/packmol*
packmol_memgen/lib/memembed/bin/*
I believe this is colliding with 'amber20_src/AmberTools/src/packmol_memgen/packmol_memgen/lib/packmol/packmol.f90'.
I'd call that a bug, but it depends on exactly what your workflow is, I suppose.
With respect to RHEL 7, I'd expect it to be rather similar to Centos 7, but perhaps with some variations in the exact patch levels of various packages.
Mike
-----Original Message-----
From: David A Case <david.case.rutgers.edu>
Sent: Wednesday, February 2, 2022 5:43 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] any working singularity or docker recipe? (esp for CUDA and MPI)
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
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Received on Wed Feb 02 2022 - 15:30:02 PST
