[CP2K:4243] Re: HOW-TO: Building a parallel and CUDA-enabled CP2K binary in a 64-bit Linux box with GNU compilers

Miro Moman miro... at gmail.com
Wed Jan 16 19:50:47 CET 2013


Sorry for the late reply. We are extremely busy right now.

We have tried many different options after posting that how-to. Some of 
them work to some extent. However, for the time being, we have been 
unable to produce a fully-functional binary.

We will keep trying as soon as we find some time and posta new how-to 
here in case we find an improved procedure.

Kind regards.


On 01/09/2013 06:49 PM, labicia wrote:
> We have followed the instructions of the given link but found the 
> following problem:
> NO COMPILATION due to undefined reference to "cuda_d_gemm"
> We are using CUDA Version 5.0.
> Removing "cuda_d_gemm" we are able to compile, obtaining a speedup of 
> 150% in the test with 128 water molecules with respect to no GPU usage.
> Is it possible to get better results improving the compilation options?
> Moreover, we have some concern regarding the usage of both flags:
>  "__CUDAPW and __FFTSGL"
> together with " __CUBLASDP".
> In the README of CP2K/cuda_tools it seems that first couple of flags 
> should be used instead of  " __CUBLASDP".
> Any advice is mostly welcome. We are moving our first steps in the 
> usage of CUDA.
> Thanks a lot!
> Marco and Andrea
> Il giorno sabato 1 dicembre 2012 00:16:56 UTC+1, mirix ha scritto:
>     I hope that this how-to will save some time to people willing to
>     build CP2K with GNU compilers:
>     http://prosciens.com/logbook/2012/11/30/notes-on-building-parallel-and-cuda-enabled-cp2k-in-a-linux-box-with-gnu-compilers/
>     <http://prosciens.com/logbook/2012/11/30/notes-on-building-parallel-and-cuda-enabled-cp2k-in-a-linux-box-with-gnu-compilers/>
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