[AMBER-Developers] Installing quick and quick.cuda

From: David Cerutti <dscerutti.gmail.com>
Date: Wed, 14 Sep 2016 11:35:41 -0400

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
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.

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Received on Wed Sep 14 2016 - 09:00:02 PDT
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