[CP2K-user] [CP2K:12747] Re: installation of CP2K with support of CUDA

[lizzy bai]

Hi.

I thought  you need modify some information in the loca_cuda file.
"NVFLAGS     = -arch sm_61 $(DFLAGS)"
In my case I change the number to "61",since the compute capability is 61
for Titan XP.
So you need check the compute capability for you GPU (GTC 1070) then modify
that number.

Hope this helps

Best wishes

Liyi


Jeronimo Abello <jero... at gmail.com> 于2020年1月9日周四 上午9:28写道：

>
> *HI, *
>
> *I am trying to download CP2K on Ubuntu and I get the same error. DId you
> found a way to solve it ?*
>
> *Thanks.*
>
>
>
> On Wednesday, 7 August 2019 21:22:31 UTC+10, Nikhil Maroli wrote:
>>
>>
>> Dear all,
>>
>> Im new here with CP2K.  My system has 3 GPU card (GTC 1070) and 2 x 12
>> core processor.
>> All the packages are installed and I have gone for
>>
>> ./install_cp2k_toolchain.sh --install-all command and all the files are
>> generated and kept in arch folder.
>>
>>
>> The end results are given below
>>
>> Done!
>> Now copy:
>>   cp /home/user2/cp2k-6.1.0/tools/toolchain/install/arch/* to the
>> cp2k/arch/ directory
>> To use the installed tools and libraries and cp2k version
>> compiled with it you will first need to execute at the prompt:
>>   source /home/user2/cp2k-6.1.0/tools/toolchain/install/setup
>> To build CP2K you should change directory:
>>   cd cp2k/makefiles/
>>   make -j 48 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp"
>>
>> arch files for GPU enabled CUDA versions are named "local_cuda.*"
>> arch files for valgrind versions are named "local_valgrind.*"
>> arch files for coverage versions are named "local_coverage.*"
>>
>>
>> I would like to run CP2K with my GPU+CPU, kindly instruct me what step i
>> need to take further to install GPU version of the software.
>>
>>
>> I have tried
>>   make -j 48 ARCH=local_cuda VERSION="sopt sdbg ssmp popt pdbg psmp"
>>
>> results are here
>>
>> /home/user2/cp2k-6.1.0/makefiles/Makefile:129: recipe for target 'all'
>> failed
>> make[2]: *** [all] Error 2
>> /home/user2/cp2k-6.1.0/makefiles/Makefile:118: recipe for target 'pdbg'
>> failed
>> make[1]: *** [pdbg] Error 2
>> /home/user2/cp2k-6.1.0/makefiles/Makefile:129: recipe for target 'all'
>> failed
>> make[2]: *** [all] Error 2
>> /home/user2/cp2k-6.1.0/makefiles/Makefile:118: recipe for target 'sdbg'
>> failed
>> make[1]: *** [sdbg] Error 2
>> Makefile:113: recipe for target 'all' failed
>> make: *** [all] Error 2
>>
>>
>> --
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