No speedup using Intel MKL libraries?

Faraz H fa... at squashclub.org
Wed Nov 1 19:26:03 CET 2017


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)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171101/7153adc4/attachment.html>


More information about the CP2K-user mailing list