Re: [AMBER-Developers] is anyone running tests using the CMake option?

From: David A Case <>
Date: Mon, 22 Jan 2018 08:10:55 -0500

On Sat, Jan 20, 2018, Jamie Smith wrote:

[sending to amber developers, since I'm not sure that email directly from me
to Jamie gets through).

> > On Linux, things are generally better (for AT), but I still get 18
> > failures that I don't see with the regular make system.

This is roughly in line with what I see. My main problems are on Mac's.

> >From a quick examination, it looks like all of the AmberTools
> >comparison failures are coming from FEW. I noticed this issue a while
> >ago, but have not fixed it yet.

But are these FEW errors ones that don't come with the regular make build?

> The nab wrapper took a lot of work to get working in CMake, and with the
> latest updates I find that it now works on about 90% of machines. It
> now uses the -rpath flag on MacOS, so it can properly handle linking to
> most dynamic libraries. If the CMake nab wrapper is failing for you,
> you can see the commands it's invoking with the "-v" option, and you can
> cause it to leave intermediate files with the "--save-intermediates"
> option.

Several comments/questions:

1. Did the NAB/sff/readparm() errors start recently (within the last couple of
months?) That is, did things work back in November? I recently modified
rdparm() [which is called by readparm()], but I can't see that I did anything
wrong, and things are fine with the old build system. Still, if the errors
are related to my recent changes, that is a good hint.

2. Is it possible to use a STATIC keyword in the CMake build of libsff and
libnab? This is the only difference between CMake and the old make system
that I an see. (I've checked the output of nab, and both the C code and the
compiling and link steps look the same.)

3. For me, running cpptraj complains that is cannot find the dynamic version
of readline. Haven't had time to track this down yet.


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Received on Mon Jan 22 2018 - 05:30:02 PST
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