[CP2K:9379] Re: building cp2k 4.1 on a cray with cuda: DBCSR issues

Ada Sedova ada.a.... at gmail.com
Fri Sep 8 15:38:10 UTC 2017

Thanks, Andreas:

I am actually trying to build this on Titan at ORNL to see how well the GPU
acceleration performs, with the intent to then build on the developmental
version of Summit, which has 4 GPUs per node. I am really wanting to get
maximum performance from DFT-MD, and see how the GPU accelerates this. So,
I would like to use the GPU as much as possible. However, SummitDev is an
IBM, so I won't have the cray wrappers. But this is still in its very
developmental stages, so I would like to run some production runs on Titan
for a while.

At this point, without DBCSR, I believe I can still get some speedup with
the CUDA_PW, correct?

By the way, I also tried yesterday to build with the Intel PrgEnv, and
DBCSR, and this time, it crashes with a double-main type error, even though
I used nofor_main flag for C. This was also an error in building a cuda
kernel, I believe. I wonder if there needs to be some type of nofor_main
flag for the nvcc as well? On the other hand, I don't know how well Intel
will work with cuda anyway.

I may also try the PGI environment, and a newer version of GNU. But there
is no sample arch file for PGI, so I will be on my own there, I guess.

Thanks again for your continued assistance.


On Fri, Sep 8, 2017 at 11:02 AM, Andreas Glöss <andreas... at gmail.com>

> Dear Ada
> For the Type-mismatch I need to do some further investigations, but for
> the other question (out-of-range with cusmm) you can safely ignore this
> message (it's a false-positive warning while preprocessing CUDA files - we
> have tested this).
> However, you can switch off the warning by adding '-w' to the nvcc,
> and/or, if you don't need CUDA at all, you should remove NVCC, NVFLAGS and
> CUDA-related LIBS from your ARCH-file.
> Andreas
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