[AMBER-Developers] problems in buildling pbsa.cuda

From: David A Case <david.case.rutgers.edu>
Date: Thu, 6 Apr 2017 13:45:00 -0700

On Thu, Apr 06, 2017, Brent Krueger wrote:

> However, I am now unable to build with CUDA. I have CUDA-7.5 and Intel
> compilers v12.0 (which worked fine for amber16 last year). When building
> the CUDA code I get an error message suggesting that I need to have Intel
> compilers v15.0 or newer (full message below). The error looks to me to be
> coming from the cuda tree itself. Since this is the same cuda with the
> same Intel I used before, I'm confused by this. Any thoughts about why
> this has crept up now when it didn't with amber16?

Why it comes up now is simple: for the first time, AmberTools now has a cuda
component: the brand-new pbsa.cuda code. This in terms makes use of the
NVIDIA cusp library (unused by pmemd.cuda), and your error is coming from
trying to compile the cusp library:

> /usr/local/cuda/bin/nvcc -gencode arch=compute_20,code=sm_20 -gencode
> arch=compute_30,code=sm_30 -gencode arch=compute_50,code=sm_50 -gencode
> arch=compute_52,code=sm_52 -gencode arch=compute_53,code=sm_53
> -use_fast_math -O3 -ccbin icpc -I../cusplibrary-0.6.0-rc -o
> cuda_cg_wrapper.o -c cuda_cg_wrapper.cu -DCUSP -DPCG -DJacobi -DDIA
                       ^^^^^^^^^^^^^^^^^^

> /usr/local/cuda/bin/..//include/host_config.h(79): catastrophic error:
> #error directive: -- unsupported ICC configuration! Only ICC 15.0 on Linux
> x86_64 is supported!


Given the pbsa.cuda is so new, and various combinations of compilers
have not been extensively tested, I think we really need a "--no-pbsa.cuda"
option to configure2, to just skip building that. It's also a question
about what the default should be: try to build pbsa.cuda by default, or skip
it by default?

Comments/suggestions are welcome, especiall from the UCI folks.

....dac


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Received on Thu Apr 06 2017 - 14:00:03 PDT
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