[CP2K:7613] cp2k 3.0 H2O-64 benchmark on small cluster

[Vladimir Stegailov]

Ron,

we have recently compared the H2O benchmark results for different platforms
in terms of their peak performace (the paper is attached, see fig.1). The
"last step timings" have been considered.

I have put your data on the plot (attached) for comparison with the 64 H2O
datasets.

If I use 4 flops/cycle/core then your "last step" data follow pretty well
the results for our old K-100 cluster based on Intel Xeon X5670 and the
data for Cray XT3 and Cray XT5.

However as I understand you have E5-2665 Xeon CPUs with AVX and give 8
flops/cycle/core.
For the corresponding Rpeak values your "last step" times are too high.
Perhaps I am missing here some details of your OpenMP tuning.

Vladimir




On Thu, Mar 24, 2016 at 7:50 PM, Cohen, Ronald <rco... at carnegiescience.edu>
wrote:

> Attached are my benchmark results. Do you think this could be further
> improved? The machine is 40 nodes (n001-n040) with 16proc/ node = 640
> Intel® Xeon® E5 Cloud Ready 2.4 GHz Compute Processor Cores based on
> E5-2665 544GB DDR3 1600Mhz ECC REG System Memory 1GB Memory Per Compute
> Processor Core 4x FDR infiniband Mellanox. Best performance is for  4
> threads 16  mpi processes and 4 nodes, speedup of ~32 .
>
> My archfile is
>
> CC   = gcc
> CPP  =
> FC   = mpif90
> LD   = mpif90
> AR   = ar -r
> PREFIX   = /home/rcohen
> FFTW_INC   = $(PREFIX)/include
> FFTW_LIB   = $(PREFIX)/lib
> LIBINT_INC = $(PREFIX)/include
> LIBINT_LIB = $(PREFIX)/lib
> LIBXC_INC  = $(PREFIX)/include
> LIBXC_LIB  = $(PREFIX)/lib
> GCC_LIB = $(PREFIX)/gcc-trunk/lib
> GCC_LIB64  = $(PREFIX)/gcc-trunk/lib64
> GCC_INC = $(PREFIX)/gcc-trunk/include
> DFLAGS  = -D__FFTW3 -D__LIBINT -D__LIBXC2\
>     -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
>     -D__parallel -D__SCALAPACK -D__HAS_smm_dnn -D__ELPA3
> CPPFLAGS   =
> FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
>     -fopenmp -ftree-vectorize -funroll-loops\
>     -mtune=native  \
>      -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(MKLROOT)/include \
>      -I$(GCC_INC) -I$(PREFIX)/include/elpa_openmp-2015.11.001/modules
> LIBS    =  \
>     $(PREFIX)/lib/libscalapack.a
> $(PREFIX)/lib/libsmm_dnn_sandybridge-2015-11-10.a \
>     $(FFTW_LIB)/libfftw3.a\
>     $(FFTW_LIB)/libfftw3_threads.a\
>     $(LIBXC_LIB)/libxcf90.a\
>     $(LIBXC_LIB)/libxc.a\
>     $(PREFIX)/lib/liblapack.a  $(PREFIX)/lib/libtmglib.a
> $(PREFIX)/lib/libgomp.a  \
>     $(PREFIX)/lib/libderiv.a $(PREFIX)/lib/libint.a  -lelpa_openmp -lgomp
> -lopenblas
> LDFLAGS = $(FCFLAGS)  -L$(GCC_LIB64) -L$(GCC_LIB) -static-libgfortran
> -L$(PREFIX)/lib
>
> gcc is 6.0.0
> gfortran
> openmpi 1.10.2
> scalapack 2.0.2
> elpa-2015.11.001
> libint 1.1.5 (I tried libint 2.0.3 but seems to be missing derivs)
> libxc 2.2.2
> openblas xianyi-OpenBLAS-c679dd1
> mm_dnn_sandybridge-2015-11-10
> fftw 3.3.4
>
> [image: Inline image 1]
> Speedup total is for the whole benchmark, setup plus 30 timesteps.
> Speedup step is for the time for the last time step.
> 64 Molecules H2O FPMD NVT within LDA
>
> ---
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> rco... at carnegiescience.edu
> office: 202-478-8937
> skype: ronaldcohen
> https://twitter.com/recohen3
> https://www.linkedin.com/profile/view?id=163327727
>
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