Re: [AMBER-Developers] Installing quick and quick.cuda

From: David Cerutti <>
Date: Wed, 14 Sep 2016 14:07:15 -0400

It seems I was confusing the config.h in QUICK and the config.h in the rest
of Amber; while it DOES appear that the Amber config file is copied in at
the time QUICK is compiled, I was able to do a git checkout on config.h in
AmberTools/src/quick/src/config/ , a file which is part of the git tree
unlike the Amber config.h, and that seems to have solved the problem.


On Wed, Sep 14, 2016 at 11:35 AM, David Cerutti <> wrote:

> Hi Devs,
> I'm pretty confused about the installation of the QUICK quantum package.
> Yesterday, when I had Amber configured and compiled serially for gnu
> (./configure -debug gnu) I was able to build QUICK with a simple "make
> quick" in the AmberTools/src/quick/ directory. (I note that QUICK was not
> installed with the rest of the serial amber install.) However, now that
> I've compiled pmemd.cuda, which I was thinking would help with QUICK.cuda
> installation as QUICK pulls down the config.h file, I find that I can't
> even make cpu QUICK anymore. I had done "./configure -cuda -debug gnu" and
> then built pmemd.cuda, but QUICK.cuda ran into problems with finding
> -larpack, which is not installed with gnu on my platform. I think that the
> Arnoldi Package issue is separate from what I'm experiencing now, however.
> I reconfigured back to "./configure -debug gnu" to try and install serial
> CPU QUICK, but first found that:
> make[1]: Warning: File `../config.h' has modification time 44 s in the
> future
> make[1]: Nothing to be done for `all'.
> make[1]: warning: Clock skew detected. Your build may be incomplete.
> Then, a cascade of errors follows:
> /mnt/home/cerutti/amber/AmberTools/src/quick/src/_main.f90:84: undefined
> reference to `gpu_startup_'
> /mnt/home/cerutti/amber/AmberTools/src/quick/src/_main.f90:86: undefined
> reference to `gpu_set_device_'
> It seems that QUICK is now set on compiling for the GPU but there's a
> mess. I tried make clean / make uninstall on the whole of Amber, then
> rebuilt with -debug gnu (no -cuda), and went at QUICK installation again.
> Same errors.
> It may be that the QUICK installation needs to be better linked to the
> rest of Amber, but I'm not so good with these compiler errors and I'm new
> to QUICK. Any ideas would be helpful.
> Cheers,
> Dave
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Received on Wed Sep 14 2016 - 11:30:02 PDT
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