No speedup using Intel MKL libraries?

[Alfio Lazzaro]

Dear Farez,
could you attach the output of the two CP2K executions? From what I can see 
(I did a test on my machine), the test is spending 50% in the 
multiply_cannon_multrec part. It would be good to make a comparison for 
this function.

Alfio

 
Il giorno mercoledì 1 novembre 2017 18:26:04 UTC, Faraz H ha scritto:
>
> I built cp2k 4.1 using the toolchain script using default gcc 4.9. I then 
> built another executable with the toolchain with gcc 4.9 and the MKL 
> libraries ( Parallel Studio 2016 ). I do not see any speed difference 
> between the two executable . 
>
> I am running the H20-128.inp file. It takes around 7 minutes on a machine 
> with 28 cpus (  Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz ) .  Is this 
> normal or should I be seeing some measurable speed improvement? Here is the 
> output of ldd on the two executables:
>
> gcc4.9 only:
>
> [user at compute99 benchmark]$ ldd 
> /Apps/users/cp2k-4.1_gcc49/cp2k-4.1/exe/cp2k.ssmp
>         linux-vdso.so.1 =>  (0x00007fffcddb0000)
>         libopenblas_omp.so.0 => 
> /Apps/users/hussaif1/cp2k-4.1_gcc49/cp2k-4.1/tools/toolchain/install/openblas-0.2.18/lib/libopenblas_omp.so.0 
> (0x00002b51f394e000)
>         libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x000000343a800000)
>         libgfortran.so.3 => /usr/lib64/libgfortran.so.3 
> (0x00000032ee400000)
>         libm.so.6 => /lib64/libm.so.6 (0x0000003656a00000)
>         libgomp.so.1 => /usr/lib64/libgomp.so.1 (0x00000032ed800000)
>         libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x000000343a400000)
>         libpthread.so.0 => /lib64/libpthread.so.0 (0x0000003656200000)
>         libc.so.6 => /lib64/libc.so.6 (0x0000003655e00000)
>         /lib64/ld-linux-x86-64.so.2 (0x0000003655600000)
>         librt.so.1 => /lib64/librt.so.1 (0x0000003656600000)
>
> gcc 4.9 with Intel MKL libraries ( statically linked ):
>
> [user at compute99 benchmark]$ ldd /Apps/users/cp2k-4.1/exe/cp2k.ssmp
>         linux-vdso.so.1 =>  (0x00007fff261ff000)
>         libpthread.so.0 => /lib64/libpthread.so.0 (0x0000003656200000)
>         libgfortran.so.3 => /usr/lib64/libgfortran.so.3 
> (0x00000032ee400000)
>         libdl.so.2 => /lib64/libdl.so.2 (0x0000003655a00000)
>         libm.so.6 => /lib64/libm.so.6 (0x0000003656a00000)
>         libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x000000343a800000)
>         libgomp.so.1 => /usr/lib64/libgomp.so.1 (0x00000032ed800000)
>         libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x000000343a400000)
>         libc.so.6 => /lib64/libc.so.6 (0x0000003655e00000)
>         /lib64/ld-linux-x86-64.so.2 (0x0000003655600000)
>         librt.so.1 => /lib64/librt.so.1 (0x0000003656600000)
>
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