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

[Bich Phuong]

Another question regarding compiling cp2k with CUDA (I don't know if I
should make another post, let me know if I should do).
I compiled cp2k with cuda for V100s. The dbcsr I compiled by myself using
the develop branch of Shoshijak, (recursive clone it as a submodule of cp2k
like it should be).
Everything was going well with DBCSR and I got parameters for V100.

For the cp2k local_cuda.psmp, I took from the one automatically generated
by install_cp2k_toolchain.sh with --gpu-ver=P100.
Then I modify it (attached).

When compiled local_cuda.psmp, it showed this error:
-------------------------------------------------------------
[phuong at scc5 cp2k]$ make -j 20 ARCH=local_cuda VERSION="psmp"
Discovering programs ...
make -C /hpchome/phuong/cp2k/exts/dbcsr \
   INCLUDEMAKE=/hpchome/phuong/cp2k/arch/local_cuda.psmp \
   LIBDIR=/hpchome/phuong/cp2k/lib/local_cuda/psmp/exts/dbcsr \
   OBJDIR=/hpchome/phuong/cp2k/obj/local_cuda/psmp/exts/dbcsr \
   FYPPEXE=/hpchome/phuong/cp2k/tools/build_utils/fypp
Removing stale archives for psmp ...
Resolving dependencies for psmp ...
Removing stale archives ...
Resolving dependencies ...
makedep error: Multiple source files with the same basename:
dbcsr_list_routinereport
make[3]: *** [makedep] Error 1
make[2]: *** [dbcsr] Error 2
make[2]: *** Waiting for unfinished jobs....
make[1]: *** [psmp] Error 2
make: *** [all] Error 2
------------------------------------------------------------------
Can you take a look as well?

P/s: I forgave to use BLIS + LibFLAME, basically could compile and test
with sopt and ssmp version, but I do need the psmp or at least popt.
The problem with these libs are they could not work with Scalapack, can
compile scalapack links with them without errors but the tests were failed
... Thus no psmp, popt.


On Sat, 25 May 2019 at 22:05, Bich Phuong <bichphu... at gmail.com> wrote:

> 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 <alfio.... at gmail.com>
> 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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