[Wien] Benchmark
Michael Gurnett
michael.gurnett at kau.se
Mon Nov 21 11:36:37 CET 2005
I did notice that having both OMP_NUM_THREADS=2 and k point paralisation
running at the same time seemed to result in the cpu monitor fluctuating
less ie seemed to hold closer to 100 % but times were comparable so it
doesn't slow the system down at least (just as easy to keep
OMP_NUM_THREADS=2 always on).
My ram timings are not optimal at the moment but I have got the following
benchmarks for the test case
P4D dual-core (820), 3.3 GHz 128 sec ifort9 + cmkl8.0
OMP_NUM_THREADS=2This system should be able to get under 2 minutes with a
bit of tweaking.Michael----- Original Message -----
From: <lombaeb at science.unisa.ac.za>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, November 18, 2005 1:57 PM
Subject: Re: [Wien] Benchmark
> OK great. For the sake of others: just add it in .bashrc (or add setenv
> OMP_NUM_THREADS 2 in .cshrc, if you use tcsh); and logout / login for the
> new settings to take effect.
>
> Lapw0 does not use MKL/GOTO as far as I know, so OMP_NUM_THREADS should
> not have an effect.
>
> I have not tired using parallel k-points and OMP_NUM_THREADS
> simultaneously. This will probably slow down the calculation relative to
> only using parallel k-points.
>
> Regards
>
> Enrico
>
> --
> Dr E B Lombardi
> Physics Department
> University of South Africa
> P.O. Box 392
> 0003 UNISA
> South Africa
> Tel: +27 (0)12 429-8027
> Fax: +27 (0)12 429-3643
> e-mail: lombaeb at science.unisa.ac.za
>
>
> On Fri, 18 Nov 2005, Michael Gurnett wrote:
>
>> Thank you for the answer. Just a few questions. Does this require a
>> recompile of the code? or enough to just add it in the .bashrc. Is there
>> any speed up in lapw0, and finally have you noticed any problem when
>> using
>> this but spreading several k points over cpus (would be nice if it worked
>> for lapw0 without causing problems in lapw1)
>>
>> Michael
>>
>> -----Original Message-----
>> From: lombaeb at science.unisa.ac.za
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> Date: Fri, 18 Nov 2005 11:45:53 +0200 (SAST)
>> Subject: Re: [Wien] Benchmark
>>
>> > Using export OMP_NUM_THREADS=2 in .bashrc should speed up
>> > the calculations.
>> >
>> > For a 32 bit dual processor 3.0 GHz Xeon machine I get:
>> > 1 kpoint, 1 processor: 247s (4:08)
>> > 2 kpoints, 2 processors: 261s (4:22)
>> > 1 kpoint, OMP_NUM_THREADS=2: 275s (3:09 = 189)
>> >
>> > Note in the last line that the 'CPU seconds' does not equal the 'Real
>> > time', since the former takes into account that two CPUs are used. The
>> > difference of 1s in the first two lines is due to CPU usage never
>> > being exactly 100.0%.
>> >
>> > So using OMP....=2, speeds up the calculation by about 50%, which
>> > unfortunately implies only 50% efficiency for the 2nd CPU.
>> >
>> > Note that both MKL and GOTO use the OMP_NUM_THREADS environment
>> > variable.
>> >
>> > Regards
>> >
>> > Enrico
>> >
>> > --
>> > Dr E B Lombardi
>> > Physics Department
>> > University of South Africa
>> > P.O. Box 392
>> > 0003 UNISA
>> > South Africa
>> > Tel: +27 (0)12 429-8027
>> > Fax: +27 (0)12 429-3643
>> > e-mail: lombaeb at science.unisa.ac.za
>> >
>> >
>> > On Thu, 17 Nov 2005, Michael Gurnett wrote:
>> >
>> > > Yes. using a both processors by spreading k points over them
>> > basically
>> > > doubles the speed (and this is also the more typical setup we use).
>> > What I
>> > > really want to do is just get an idea how fast this system is on the
>> > test
>> > > case, which means most likely mpi, which I believe is just not that
>> > good. It
>> > > would be nice if mkl would use both processors. I will be setting up
>> > mpi for
>> > > lapw0 (tried long ago but never got it working). So if someone has a
>> > > "Getting intel mpi to work with ifort for dummies" book I would be
>> > most
>> > > greatful.
>> > >
>> > > Michael
>> > > ----- Original Message -----
>> > > From: <lombaeb at science.unisa.ac.za>
>> > > To: "A Mailing list for WIEN2k users"
>> > <wien at zeus.theochem.tuwien.ac.at>
>> > > Sent: Wednesday, November 16, 2005 7:13 PM
>> > > Subject: Re: [Wien] Benchmark
>> > >
>> > >
>> > > > Dear Wien users
>> > > >
>> > > > On an x86_64 machine with a 3.2 GHz (P4-640) CPU I got the
>> > following
>> > > > benchmark times, using ifort 9.0 and mkl 8.0 (OPTIONS used are
>> > given at
>> > > > the end of the e-mail) on a system with an Intel motherboard (945G
>> > > > chipset) and DDR-II 533MHz RAM (dual channel configuration).
>> > > >
>> > > > HT disabled: 163s
>> > > > HT enabled: 176s
>> > > > HT enabled, with OMP_NUM_THREADS = 2: 194s
>> > > > HT enabled, 2 k-points in parallel: 386 s (DIV 2 = 193s) (x lapw1
>> > -c
>> > > > -p)
>> > > >
>> > > >
>> > > > To Michael:
>> > > > It may be possible to speed up the .throughput. time on a dual core
>> > > > machine by using .normal. MKL and running 2 k-points simultaneously
>> > > > (using .machines). The time for 1 k-point may be slower, but the
>> > time
>> > > > for 2 k-points in parallel will probably be faster.
>> > > >
>> > > >
>> > > >
>> > > > OPTIONS used (thanks to Gerhard Fecher for the useful e-mail about
>> > > > compiling Wien2k with ifort 9.0 at the end of August):
>> > > >
>> > > > current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -xP
>> > > > current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>> > > > current:LDFLAGS:-L/opt/intel/fce/9.0/lib
>> > -L/opt/intel/mkl/8.0/lib/em64t -lsvml
>> > > > current:DPARALLEL:'-DParallel'
>> > > > current:R_LIBS:-lmkl_lapack -lmkl_em64t -lguide -lguide_stats
>> > -lpthread
>> > > > current:RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB
>> > -lpblas
>> > > > -lredist -ltools -lscalapack -lfblacs -lblacs .lmpi
>> > > >
>> > > > Notes:
>> > > > 1. The speed difference between the new GOTO 1.00 library and MKL
>> > > > 8.0 was negligible.
>> > > > 2. Omitting the -xP option for ifort (P4 only) slows down the
>> > > > calculations by about 4s (there is a change of +- 1 in the last
>> > > > significant digit of the output of lapw1 if -xP is included).
>> > > > 3. The paths to the compiler and mkl libraries will be
>> > installation
>> > > > dependent.
>> > > > 4. These paths must also be included in .bashrc (or .cshrc) in the
>> > > > LD_LIBRARY_PATH environment variable.
>> > > >
>> > > > Regards,
>> > > >
>> > > > Enrico
>> > > >
>> > > >
>> > > >
>> > > >
>> > > > On Mon,
>> > > > 14 Nov 2005,
>> > > > Michael Gurnett wrote:
>> > > >
>> > > >>
>> > > >> PIV dual-core 820 at 3.3 Ghz ifort 9 and libgoto_prescott64p-r1.00
>> > > >>
>> > > >> 171 seconds
>> > > >>
>> > > >>
>> > > >> The compiler options used were as follows:
>> > > >>
>> > > >> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>> > > >> current:LDFLAGS:-L/opt -L/opt/intel/cmkl/8.0/lib/em64t -Vaxlib
>> > > >> -static-libcxa -pthread
>> > > >> current:DPARALLEL:'-DParallel'
>> > > >> current:R_LIBS:-lgoto_prescott64p-r1.00 -lmkl_lapack64 -lmkl_em64t
>> > -lguide
>> > > >>
>> > > >>
>> > > >> If anyone has some recommendations to increase speed I would
>> > appreciate
>> > > >> it
>> > > >>
>> > > >> Michael
>> > > >>
>> > > >>
>> > > >> _______________________________________________
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>> > > >>
>> > > >
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>> > > >
>> > >
>> > >
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