Re: [AMBER-Developers] CUDA build fails for PBSA

From: Ray Luo <>
Date: Wed, 8 Mar 2017 13:36:08 -0800


I just added the cusp library to AmberTools/src/. Could you try again
to see whether it compiles this time? We tested both cuda 8.0 and 7.5
on rocks and both worked.

All the best,
Ray Luo, Ph.D.
Professor of Structural Biology/Biochemistry/Biophysics,
Chemical Physics, Biomedical Engineering, and Chemical Engineering
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
On Tue, Mar 7, 2017 at 9:48 AM, Daniel Roe <> wrote:
> Clean GIT master: 0494517ae737e465fdd737684454526f7ad14d26
> ./configure --with-python `which python` -cuda gnu
> ```
> make[2]: Entering directory
> `/mnt/raid0/droe/Amber/GIT/amber-test/AmberTools/src/pbsa'
> Error: CUSP_HOME is not properly set. This must point to your CUSP
> library installation.
> make[2]: *** [.cuda_precheck] Error 2
> make[2]: Leaving directory
> `/mnt/raid0/droe/Amber/GIT/amber-test/AmberTools/src/pbsa'
> make[1]: *** [cuda_serial] Error 2
> ```
> The message offers no clues as to what CUSP_HOME is supposed to refer
> to but I assume it's this:
> CUSP appears to come with CUDA 8.0 (at least there is a
> in the lib64 subdir). However, some fiddling around shows PBSA expects
> CUSP_HOME to point to something that has a /cusp subdirectory. I'm
> guessing previously this was an add-on install for CUDA?
> Bottom line is that currently it seems that CUDA-enabled PBSA depends
> on this, but it is not properly checked for during configure. Probably
> configure should search for CUSP and set a config.h variable pointing
> to it, or leave it blank if not found. The entire CUDA install
> shouldn't fail just because this one piece isn't there.
> -Dan
> _______________________________________________
> AMBER-Developers mailing list
AMBER-Developers mailing list
Received on Wed Mar 08 2017 - 14:00:03 PST
Custom Search