Re: [AMBER-Developers] Should we add more troubleshooting to the Makefile?

From: Hai Nguyen <>
Date: Mon, 6 Feb 2017 23:05:21 -0500

On Mon, Feb 6, 2017 at 10:26 PM, David Case <> wrote:

> On Mon, Feb 06, 2017, Dave Cerutti wrote:
> >
> > Perhaps we should discuss ways to add features to the installation script
> > that will detect common errors or vulnerabilities we can foresee, then
> > prompt the user to take specific actions to rememdy them. Some of this
> is
> > already in place, such as suggestions to source and
> > when encountering certain problems. In the case of my python problem, it
> > would have been helpful for the installation to show me my actual
> > $PYTHONPATH. Should we make an effort to broaden the scope of these
> hints?
> General agreement here, although puts $AMBERHOME/lib... first
> in PYTHONPATH, so you presumably have some script that modifies PTYONPATH
> after this, which means it will be tough for our scripts to catch that.
> But overall, I'd like to push to make configure2 simpler, rather than
> more complex. I argued for this a few weeks ago (maybe in offline emails
> with Dan, Jason and Hai), without much success. But, just to get people
> thinking in advance of the upcoming meeting:
> 1. There are 4 mic* options that require use of the 2012 or later Intel
> compilers, yet are still listed as "experimental". Can they be
> simplified?
> Same for SSE_TYPES: is anyone still using this?

> 2. Given that Windows10 has a new and functional Linux subsystem, do
> we need to continue to support the -cygwin, -wine and -windows options?

After spending almost a month working on supporting Wins (< 10), I just
gave up.
Bash on Windows 10 is so nice, just like a regular Ubuntu. Win 10 is nice
too (tried it while testing amber).
So I am +1 for dropping -cygwin, -wine and -windows options.

> 3. Does anyone use -static?

> 4. Does anyone use -nosse?

> 6. Do we need -nosanderapi?
I think this is Dan added it when we discussed about building for wind.
(Originally this make compiling AT in Windows easier (not remember why).
This flag also make pytraj more portable since it (pytraj) does not want
cpptraj to link to libsander.
pytraj uses pysander instead.

(related issues on github:

> 7. Do we need to support all three options for --python-install? (This
> was
> the subject of our previous email thread.)

I never used this option, so no comment.

> 8. Is anyone using the -netcdfstatic option?
> 9. Do we have to support -dragonegg?
> ...dac

I have never tried #3,4,8,9. No comment

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Received on Mon Feb 06 2017 - 20:30:02 PST
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