[CP2K-user] [CP2K:11790] Re: Compiling CP2K with AMD Libraries

[Alfio Lazzaro]

Concerning the file out_H2O-64, I see that you spend most of the time in:

calculate_rho_elec               198.213

You can try to optimize it by retuning the kernels, see under 
tools/autotune_grid.
The out_LiH is not completed.
No comments on the out_FIST.

Alfio


Il giorno sabato 25 maggio 2019 21:06:01 UTC+2, Bich Phuong ha scritto:
>
> Hi,
>
> I'm currently running some benchmarks, tests with different libraries and 
> compilers on 1 node.
> I don't know which input file/calculation they will give us during the 
> competition.
> also think about tunning with RDMA for job across nodes and try with KNEM 
> to see if the performance changes.
>
> This is output of benchmarks on 1 node (2U).
> Thanks for your help.
>
> On Fri, 24 May 2019 at 10:39, Alfio Lazzaro <al... at gmail.com 
> <javascript:>> wrote:
>
>>
>>> I also appreciate your suggestion for libxsmm and libsmm. Actually we 
>>> have cp2k as a application task in a cluster competition.
>>> Do you know any way to boost performance a bit without changing the 
>>> given input file? 
>>>
>>>
>> Well, libxsmm can still give you good performance on AMD too, so I 
>> suggest to use it.
>> Concerning other possible optimizations, it depends on what you are 
>> running. Could you share your output?
>>
>> Alfio
>>
>>
>>  
>>
>>>
>>>
>>> On Thu, 23 May 2019 at 11:08, Alfio Lazzaro <al... at gmail.com> wrote:
>>>
>>>> Hello Bich Phuong,
>>>> larnv is a LAPACK function. However, I don't see any LAPACK library in 
>>>> your arch file:
>>>>
>>>> LIBS        = -lblis -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 
>>>> -lxc -lderiv -lint -lfftw3 -lstdc++
>>>>
>>>>
>>>> BTW, I see that you are lusing libxsmm and libsmm, there are mutual 
>>>> exclusive. You can just use libxsmm.
>>>>
>>>> Alfio
>>>>
>>>>
>>>> Il giorno mercoledì 22 maggio 2019 20:58:20 UTC+2, Bich Phuong ha 
>>>> scritto:
>>>>>
>>>>> Hello,
>>>>>
>>>>> I like to compile CP2K with AMD libs to compare the performances with 
>>>>> the one compiled with OpenBLAS, LAPACK and Scalapack
>>>>> since I had the system with 2 x EPYC 7601.
>>>>>
>>>>> I checked the install_cp2k_toolchain.sh and install_acml.sh but the 
>>>>> acml doesn't exist anymore (
>>>>> https://developer.amd.com/amd-cpu-libraries/), thus can not use this 
>>>>> tool.
>>>>> I modify the local.sopt (tried with sopt firstly) arch file created by 
>>>>> install_cp2k_toolchain.sh by replacing path of openblas and -lopenblas, 
>>>>> tried to link either BLIS/BLIS+libflame/LibM but nothing works (the 
>>>>> available libraries or compiled them by myself follow this documentation 
>>>>> https://developer.amd.com/wp-content/resources/AMDCPULibrariesUserGuide_1.3.pdf
>>>>> ).
>>>>> It complaint about undefined references to some BLAS functions.
>>>>> -----------------------
>>>>> /home/phuong/cp2k-6.1/lib/amd/sopt/libdbcsrops.a(dbcsr_operations.o): 
>>>>> In function `__dbcsr_operations_MOD_dbcsr_init_random':
>>>>> /home/phuong/cp2k-6.1/src/dbcsr/ops/dbcsr_operations.F:1104: undefined 
>>>>> reference to `dlarnv_'
>>>>> /home/phuong/cp2k-6.1/src/dbcsr/ops/dbcsr_operations.F:1104: undefined 
>>>>> reference to `dlarnv_'
>>>>> /home/phuong/cp2k-6.1/lib/amd/sopt/libdbcsrops.a(dbcsr_blas_operations.o): 
>>>>> In function `__dbcsr_blas_operations_MOD_dbcsr_lapack_larnv':
>>>>> /home/phuong/cp2k-6.1/src/dbcsr/ops/dbcsr_blas_operations.F:84: 
>>>>> undefined reference to `zlarnv_'
>>>>> /home/phuong/cp2k-6.1/src/dbcsr/ops/dbcsr_blas_operations.F:82: 
>>>>> undefined reference to `clarnv_'
>>>>> /home/phuong/cp2k-6.1/src/dbcsr/ops/dbcsr_blas_operations.F:78: 
>>>>> undefined reference to `slarnv_'
>>>>> /home/phuong/cp2k-6.1/src/dbcsr/ops/dbcsr_blas_operations.F:80: 
>>>>> undefined reference to `dlarnv_'
>>>>> collect2: error: ld returned 1 exit status
>>>>> make[3]: *** [/home/phuong/cp2k-6.1/exe/amd/dbcsr_example_3.sopt] 
>>>>> Error 1
>>>>> make[3]: *** Waiting for unfinished jobs....
>>>>> --------------------------
>>>>>
>>>>> Does anyone have experiences with this work?
>>>>> Which AMD library should I use to alter the ACML one?
>>>>>
>>>>> Thank you.
>>>>>
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