[CP2K:7592] terrible performance across infiniband

Glen MacLachlan mac... at gwu.edu
Tue Mar 22 19:16:58 UTC 2016
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You want to subscribe to the "user" list and post your messages there. I'll
look for your messages on that board.

Best,
Glen

==========================================
Glen MacLachlan, PhD
*HPC Specialist  *
*for Physical Sciences &*

*Professorial Lecturer, Data Sciences*

Office of Technology Services
The George Washington University
725 21st Street
Washington, DC 20052
Suite 211, Corcoran Hall

==========================================




On Tue, Mar 22, 2016 at 2:15 PM, Cohen, Ronald <rco... at carnegiescience.edu>
wrote:

> Oh--thank you so much! I will write there.
>
> Ron
>
>
> ---
> 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
>
> On Tue, Mar 22, 2016 at 3:13 PM, Glen MacLachlan <mac... at gwu.edu> wrote:
>
>> No, no...don't misunderstand. I don't mind helping -- I want to figure
>> this out too! Just saying we might want to take it over to the OpenMPI
>> message boards. There you'll get hundreds of OpenMPI experts looking at
>> your problem.
>>
>> https://www.open-mpi.org/faq/
>> https://www.open-mpi.org/community/lists/ompi.php
>>
>>
>>
>> Best,
>> Glen
>>
>> ==========================================
>> Glen MacLachlan, PhD
>> *HPC Specialist  *
>> *for Physical Sciences &*
>>
>> *Professorial Lecturer, Data Sciences*
>>
>> Office of Technology Services
>> The George Washington University
>> 725 21st Street
>> Washington, DC 20052
>> Suite 211, Corcoran Hall
>>
>> ==========================================
>>
>>
>>
>>
>> On Tue, Mar 22, 2016 at 2:09 PM, Cohen, Ronald <
>> rco... at carnegiescience.edu> wrote:
>>
>>> Yes, thank you so much. Basically I am getting mud even with 2 nodes, so
>>> using more could not be better. I understand it is off topic, so won't
>>> bother you. I have to get this working before I can worry about cp2k
>>> performance!
>>>
>>> Ron
>>>
>>>
>>> ---
>>> 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
>>>
>>> On Tue, Mar 22, 2016 at 3:07 PM, Glen MacLachlan <mac... at gwu.edu>
>>> wrote:
>>>
>>>> Hi Ron,
>>>>
>>>> I think this is sort of off topic for the CP2K folks and more along the
>>>> lines of OpenMPI but I'm happy to continue the discussion -- I'm afraid
>>>> they might ask us to take it elsewhere though.
>>>>
>>>> So you want to do a couple of things
>>>>
>>>>    1.  vary the number of tasks and look for scaling -- you need to do
>>>>    this across multiple nodes to see what affect infiniband is having -- I
>>>>    assume you know how to ask your scheduler to distribute the tasks across
>>>>    multiple nodes.
>>>>    2. look for the throughput that you expect to be getting from your
>>>>    infiniband fabric. Did you mention what inifiniband you are running? qdr?
>>>>    fdr? You can compare the NPB benchmarks for your ib and ethernet networks.
>>>>    Do you know what your ethernet network throughput is? gigE? 10gig? You may
>>>>    want to have a look at this benchmark report that used NPB and NWChem,
>>>>    among others:
>>>>    http://www.dell.com/Downloads/Global/Power/ps1q10-20100215-Mellanox.pdf
>>>>
>>>> Also, not having an admin handy or root access is not to bad of an
>>>> impediment. You can stand up your own instance of openmpi without special
>>>> privileges. Before you start chasing too many benchmarks (which can be
>>>> difficult to resist) you may want to spin up your own OpenMPI instance and
>>>> see if you can beat the ethernet performance.
>>>>
>>>> By the way, when you type ifconfig do you see an interface that looks
>>>> like ib0 or ib1 or something like that?
>>>>
>>>> Best,
>>>> Glen
>>>>
>>>> ==========================================
>>>> Glen MacLachlan, PhD
>>>> *HPC Specialist  *
>>>> *for Physical Sciences &*
>>>>
>>>> *Professorial Lecturer, Data Sciences*
>>>>
>>>> Office of Technology Services
>>>> The George Washington University
>>>> 725 21st Street
>>>> Washington, DC 20052
>>>> Suite 211, Corcoran Hall
>>>>
>>>> ==========================================
>>>>
>>>>
>>>>
>>>>
>>>> On Tue, Mar 22, 2016 at 1:05 PM, Cohen, Ronald <
>>>> rco... at carnegiescience.edu> wrote:
>>>>
>>>>> Dear Glen,
>>>>>
>>>>> I made NPB. Which test do you recommend me running? I have run several
>>>>> and it is not clear what to look for.
>>>>>
>>>>> Sincerely,
>>>>>
>>>>> Ron
>>>>>
>>>>>
>>>>> ---
>>>>> 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
>>>>>
>>>>> On Tue, Mar 22, 2016 at 12:33 PM, Glen MacLachlan <mac... at gwu.edu>
>>>>> wrote:
>>>>>
>>>>>> Check with your admin to see what networks are available but if you
>>>>>> disable tcp using mpirun --mca btl ^tcp then you should be giving
>>>>>> MPI no choice but to use IB. You can also increase the verbosity by adding
>>>>>>  --mca btl_openib_verbose 1.
>>>>>>
>>>>>> Also, did you run ompi_info --all as Andreas suggested?
>>>>>>
>>>>>> Best,
>>>>>> Glen
>>>>>>
>>>>>> ==========================================
>>>>>> Glen MacLachlan, PhD
>>>>>> *HPC Specialist  *
>>>>>> *for Physical Sciences &*
>>>>>>
>>>>>> *Professorial Lecturer, Data Sciences*
>>>>>>
>>>>>> Office of Technology Services
>>>>>> The George Washington University
>>>>>> 725 21st Street
>>>>>> Washington, DC 20052
>>>>>> Suite 211, Corcoran Hall
>>>>>>
>>>>>> ==========================================
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>> On Tue, Mar 22, 2016 at 11:21 AM, Cohen, Ronald <
>>>>>> rco... at carnegiescience.edu> wrote:
>>>>>>
>>>>>>> OK, I ran xhpl with those flags and got the same 1 GF performance as
>>>>>>> without. So I guess my openmpi is not using ib. I wonder how to turn that
>>>>>>> on! My config.log for the build seems to show that it found infiniband. I
>>>>>>> attached it in case you have time to look. Thank you so much!
>>>>>>>
>>>>>>> Ron
>>>>>>>
>>>>>>>
>>>>>>> ---
>>>>>>> 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
>>>>>>>
>>>>>>> On Tue, Mar 22, 2016 at 12:12 PM, Glen MacLachlan <mac... at gwu.edu>
>>>>>>> wrote:
>>>>>>>
>>>>>>>> Yeah, the ^ is a regular expression character that means ignore
>>>>>>>> what comes after -- think of it as a negation.
>>>>>>>>
>>>>>>>> Best,
>>>>>>>> Glen
>>>>>>>>
>>>>>>>> ==========================================
>>>>>>>> Glen MacLachlan, PhD
>>>>>>>> *HPC Specialist  *
>>>>>>>> *for Physical Sciences &*
>>>>>>>>
>>>>>>>> *Professorial Lecturer, Data Sciences*
>>>>>>>>
>>>>>>>> Office of Technology Services
>>>>>>>> The George Washington University
>>>>>>>> 725 21st Street
>>>>>>>> Washington, DC 20052
>>>>>>>> Suite 211, Corcoran Hall
>>>>>>>>
>>>>>>>> ==========================================
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> On Tue, Mar 22, 2016 at 11:04 AM, Cohen, Ronald <
>>>>>>>> rco... at carnegiescience.edu> wrote:
>>>>>>>>
>>>>>>>>> Thank you so much. It is a bit difficult because I did not set up
>>>>>>>>> this machine and do not have root access, but I know it is a mess. I backed
>>>>>>>>> up to just try the HPL benchmark.
>>>>>>>>> I am finding 100 GFLOPS one node performance on N=2000 and 16
>>>>>>>>> cores, and 1.5 GFLOPS using two nodes, 8 cores per node. So there is
>>>>>>>>> definately something really wrong. I need to getthis working before I can
>>>>>>>>> worry about threads or cp2k.
>>>>>>>>> Was that a caret in your command above:
>>>>>>>>>
>>>>>>>>> mpirun --mca btl ^tcp
>>>>>>>>>
>>>>>>>>> ?
>>>>>>>>>
>>>>>>>>> I looked through my openmpi build and it seems to have found the
>>>>>>>>> infiniband includes such as they exist on the machine, but I could not the
>>>>>>>>> expected mxm or Mellanox drivers anywhere on the machine.
>>>>>>>>>
>>>>>>>>> I am CCing Peter Fox, the person who volunteers his time for this
>>>>>>>>> machine, and who has root access!
>>>>>>>>>
>>>>>>>>> Sincerely,
>>>>>>>>>
>>>>>>>>> Ron
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> ---
>>>>>>>>> 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
>>>>>>>>>
>>>>>>>>> On Tue, Mar 22, 2016 at 10:32 AM, Glen MacLachlan <mac... at gwu.edu
>>>>>>>>> > wrote:
>>>>>>>>>
>>>>>>>>>> Hi Ron,
>>>>>>>>>>
>>>>>>>>>> There's a chance that OpenMPI wasn't configured to use IB
>>>>>>>>>> properly. Why don't you disable tcp and see if you are using IB?  It's easy
>>>>>>>>>>
>>>>>>>>>> mpirun --mca btl ^tcp ...
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> Regarding OpenMP:
>>>>>>>>>> I'm not sure we're converging on the same discussion anymore but
>>>>>>>>>> setting OMP_NUM_THREADS=1 does *not* disable multithreading
>>>>>>>>>> overhead -- you need to compile without the fopenmp to get a measure of
>>>>>>>>>> true single thread performance.
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> Best,
>>>>>>>>>> Glen
>>>>>>>>>>
>>>>>>>>>> ==========================================
>>>>>>>>>> Glen MacLachlan, PhD
>>>>>>>>>> *HPC Specialist  *
>>>>>>>>>> *for Physical Sciences &*
>>>>>>>>>>
>>>>>>>>>> *Professorial Lecturer, Data Sciences*
>>>>>>>>>>
>>>>>>>>>> Office of Technology Services
>>>>>>>>>> The George Washington University
>>>>>>>>>> 725 21st Street
>>>>>>>>>> Washington, DC 20052
>>>>>>>>>> Suite 211, Corcoran Hall
>>>>>>>>>>
>>>>>>>>>> ==========================================
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> On Mon, Mar 21, 2016 at 5:05 PM, Ronald Cohen <
>>>>>>>>>> rco... at carnegiescience.edu> wrote:
>>>>>>>>>>
>>>>>>>>>>> According to my experience in general, or the cp2k web pages in
>>>>>>>>>>> particular that is not the case.  Please see the performance page for
>>>>>>>>>>> cp2k.  The problem I am sure now is with the openmpi build not using the
>>>>>>>>>>> proper infiniband libraries or drivers.
>>>>>>>>>>>
>>>>>>>>>>> Thank you!
>>>>>>>>>>>
>>>>>>>>>>> Ron
>>>>>>>>>>>
>>>>>>>>>>> Sent from my iPad
>>>>>>>>>>>
>>>>>>>>>>> On Mar 21, 2016, at 5:36 PM, Glen MacLachlan <mac... at gwu.edu>
>>>>>>>>>>> wrote:
>>>>>>>>>>>
>>>>>>>>>>> It's hard to talk about the performance when you set
>>>>>>>>>>> OMP_NUM_THREADS = 1 because there is so much overhead associated with
>>>>>>>>>>> OpenMP that launching 1 thread almost always is a performance killer. In
>>>>>>>>>>> fact, OMP_NUM_THREADS=1 never rivals single-threaded performance-wise
>>>>>>>>>>> because of that overhead. No one ever sets  OMP_NUM_THREADS=1 unless they
>>>>>>>>>>> are playing around...We never do that in production jobs. How about when
>>>>>>>>>>> you scale up to 4 or 8 threads?
>>>>>>>>>>>
>>>>>>>>>>> Glen
>>>>>>>>>>>
>>>>>>>>>>> P.S. I see you're in DC...so am I. I support CP2K for the
>>>>>>>>>>> chemists at GWU. Hope you aren't using Metro to get around the DMV :p
>>>>>>>>>>> On Mar 21, 2016 5:11 PM, "Cohen, Ronald" <
>>>>>>>>>>> rco... at carnegiescience.edu> wrote:
>>>>>>>>>>>
>>>>>>>>>>>> Yes I am using hybrid mode. But even if I set OMP_NUM_THREADS=1
>>>>>>>>>>>> performance is terrible.
>>>>>>>>>>>>
>>>>>>>>>>>> ---
>>>>>>>>>>>> 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
>>>>>>>>>>>>
>>>>>>>>>>>> On Mon, Mar 21, 2016 at 5:04 PM, Glen MacLachlan <
>>>>>>>>>>>> mac... at gwu.edu> wrote:
>>>>>>>>>>>>
>>>>>>>>>>>>> Are you conflating MPI with OpenMP? OMP_NUM_THREADS sets the
>>>>>>>>>>>>> number of threads used by OpenMP and OpenMP doesn't work on a distributed
>>>>>>>>>>>>> memory environment unless you piggyback on MPI which would be a hybrid use
>>>>>>>>>>>>> and I'm not sure CP2K ever worked optimally in hybrid mode or at least
>>>>>>>>>>>>> that's what I've gotten from reading the comments on the source code.
>>>>>>>>>>>>>
>>>>>>>>>>>>> As for MPI, are you sure your MPI stack was compiled with IB
>>>>>>>>>>>>> bindings? I had similar issues and the problem was that I wasn't actually
>>>>>>>>>>>>> using IB. If you can, disable eth and leave only IB and see what happens.
>>>>>>>>>>>>>
>>>>>>>>>>>>> Glen
>>>>>>>>>>>>> On Mar 21, 2016 4:48 PM, "Ronald Cohen" <
>>>>>>>>>>>>> rco... at carnegiescience.edu> wrote:
>>>>>>>>>>>>>
>>>>>>>>>>>>>> On the dco machine deepcarbon I find decent single node mpi
>>>>>>>>>>>>>> performnace, but running on the same number of processors across two nodes
>>>>>>>>>>>>>> is terrible, even with the infiniband interconect. This is the cp2k  H2O-64
>>>>>>>>>>>>>> benchmark:
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> On 16 cores on 1 node: total time 530 seconds
>>>>>>>>>>>>>>  SUBROUTINE                       CALLS  ASD         SELF
>>>>>>>>>>>>>> TIME        TOTAL TIME
>>>>>>>>>>>>>>                                 MAXIMUM       AVERAGE
>>>>>>>>>>>>>>  MAXIMUM  AVERAGE  MAXIMUM
>>>>>>>>>>>>>>  CP2K                                 1  1.0    0.015
>>>>>>>>>>>>>>  0.019  530.306  530.306
>>>>>>>>>>>>>>  -
>>>>>>>>>>>>>>                   -
>>>>>>>>>>>>>>  -                         MESSAGE PASSING PERFORMANCE
>>>>>>>>>>>>>>                   -
>>>>>>>>>>>>>>  -
>>>>>>>>>>>>>>                   -
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>  -------------------------------------------------------------------------------
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>  ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]
>>>>>>>>>>>>>>  PERFORMANCE [MB/s]
>>>>>>>>>>>>>>  MP_Group                5         0.000
>>>>>>>>>>>>>>  MP_Bcast             4103         0.029              44140.
>>>>>>>>>>>>>>             6191.05
>>>>>>>>>>>>>>  MP_Allreduce        21860         7.077                263.
>>>>>>>>>>>>>>                0.81
>>>>>>>>>>>>>>  MP_Gather              62         0.008                320.
>>>>>>>>>>>>>>                2.53
>>>>>>>>>>>>>>  MP_Sync                54         0.001
>>>>>>>>>>>>>>  MP_Alltoall         19407        26.839             648289.
>>>>>>>>>>>>>>              468.77
>>>>>>>>>>>>>>  MP_ISendRecv        21600         0.091              94533.
>>>>>>>>>>>>>>            22371.25
>>>>>>>>>>>>>>  MP_Wait            238786        50.545
>>>>>>>>>>>>>>  MP_comm_split          50         0.004
>>>>>>>>>>>>>>  MP_ISend            97572         0.741             239205.
>>>>>>>>>>>>>>            31518.68
>>>>>>>>>>>>>>  MP_IRecv            97572         8.605             239170.
>>>>>>>>>>>>>>             2711.98
>>>>>>>>>>>>>>  MP_Memory          167778        45.018
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>  -------------------------------------------------------------------------------
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> on 16 cores on 2 nodes: total time 5053 seconds !!
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> SUBROUTINE                       CALLS  ASD         SELF TIME
>>>>>>>>>>>>>>        TOTAL TIME
>>>>>>>>>>>>>>                                 MAXIMUM       AVERAGE
>>>>>>>>>>>>>>  MAXIMUM  AVERAGE  MAXIMUM
>>>>>>>>>>>>>>  CP2K                                 1  1.0    0.311
>>>>>>>>>>>>>>  0.363 5052.904 5052.909
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> -------------------------------------------------------------------------------
>>>>>>>>>>>>>>  -
>>>>>>>>>>>>>>                   -
>>>>>>>>>>>>>>  -                         MESSAGE PASSING PERFORMANCE
>>>>>>>>>>>>>>                   -
>>>>>>>>>>>>>>  -
>>>>>>>>>>>>>>                   -
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>  -------------------------------------------------------------------------------
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>  ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]
>>>>>>>>>>>>>>  PERFORMANCE [MB/s]
>>>>>>>>>>>>>>  MP_Group                5         0.000
>>>>>>>>>>>>>>  MP_Bcast             4119         0.258              43968.
>>>>>>>>>>>>>>              700.70
>>>>>>>>>>>>>>  MP_Allreduce        21892      1546.186                263.
>>>>>>>>>>>>>>                0.00
>>>>>>>>>>>>>>  MP_Gather              62         0.049                320.
>>>>>>>>>>>>>>                0.40
>>>>>>>>>>>>>>  MP_Sync                54         0.071
>>>>>>>>>>>>>>  MP_Alltoall         19407      1507.024             648289.
>>>>>>>>>>>>>>                8.35
>>>>>>>>>>>>>>  MP_ISendRecv        21600         0.104              94533.
>>>>>>>>>>>>>>            19656.44
>>>>>>>>>>>>>>  MP_Wait            238786       513.507
>>>>>>>>>>>>>>  MP_comm_split          50         4.096
>>>>>>>>>>>>>>  MP_ISend            97572         1.102             239206.
>>>>>>>>>>>>>>            21176.09
>>>>>>>>>>>>>>  MP_IRecv            97572         2.739             239171.
>>>>>>>>>>>>>>             8520.75
>>>>>>>>>>>>>>  MP_Memory          167778        18.845
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>  -------------------------------------------------------------------------------
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> Any ideas? The code was built with the latest gfortran and I
>>>>>>>>>>>>>> built all of the dependencies, using this arch file.
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> 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
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> It was run with  OMP_NUM_THREADS=2 on the two nodes and  OMP_NUM_THREADS=1
>>>>>>>>>>>>>> on the one node.
>>>>>>>>>>>>>> Running with  OMP_NUM_THREADS=1 on two nodes .
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> I am now checking whether OMP_NUM_THREADS=1 on two nodes is
>>>>>>>>>>>>>> faster than OMP_NUM_THREADS=2 , but I do not think so.
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> Ron Cohen
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> --
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>>>>>>>>>>>>>>
>>>>>>>>>>>>> --
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>>>>>>>>>>
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>>>>>>>>>>
>>>>>>>>>
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>>>>>>>
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>>>>>>> Visit this group at https://groups.google.com/group/cp2k.
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>>>>>>
>>>>>> --
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>>>>>> To unsubscribe from this group and all its topics, send an email to
>>>>>> cp2k+uns... at googlegroups.com.
>>>>>> To post to this group, send email to cp... at googlegroups.com.
>>>>>> Visit this group at https://groups.google.com/group/cp2k.
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>>>>>
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>>>>> Visit this group at https://groups.google.com/group/cp2k.
>>>>> For more options, visit https://groups.google.com/d/optout.
>>>>>
>>>>
>>>> --
>>>> You received this message because you are subscribed to a topic in the
>>>> Google Groups "cp2k" group.
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>>>> https://groups.google.com/d/topic/cp2k/lVLso0oseHU/unsubscribe.
>>>> To unsubscribe from this group and all its topics, send an email to
>>>> cp2k+uns... at googlegroups.com.
>>>> To post to this group, send email to cp... at googlegroups.com.
>>>> Visit this group at https://groups.google.com/group/cp2k.
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>>>
>>> --
>>> You received this message because you are subscribed to the Google
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>>>
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>> You received this message because you are subscribed to a topic in the
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>> To unsubscribe from this group and all its topics, send an email to
>> cp2k+uns... at googlegroups.com.
>> To post to this group, send email to cp... at googlegroups.com.
>> Visit this group at https://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
>>
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
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> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
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