[CP2K:7593] terrible performance across infiniband

Cohen, Ronald rco... at carnegiescience.edu
Tue Mar 22 19:52:09 UTC 2016
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Yes, I applied and am waiting. BTW, do you know how I find out what kind of
infiniband we have? I think it is mellanox.. I don't know how to find out
more. I fopund ls
./lib/modules/2.6.32-358.el6.x86_64/kernel/drivers/infiniband/hw
mthca  mlx4  ipath  qib  nes  ..  cxgb3  .  cxgb4

and not much else no the machine.

Ron

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 3:16 PM, Glen MacLachlan <mac... at gwu.edu> wrote:

> 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.
>>>>>>>>>> For more options, visit https://groups.google.com/d/optout.
>>>>>>>>>>
>>>>>>>>>
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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 the Google
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>>>>>>>> To unsubscribe from this group and stop receiving emails from it,
>>>>>>>> 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 a topic in
>>>>>>> the Google Groups "cp2k" group.
>>>>>>> To unsubscribe from this topic, visit
>>>>>>> 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.
>>>>>>> For more options, visit https://groups.google.com/d/optout.
>>>>>>>
>>>>>>
>>>>>> --
>>>>>> You received this message because you are subscribed to the Google
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>>>>>> To unsubscribe from this group and stop receiving emails from it,
>>>>>> 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 a topic in the
>>>>> Google Groups "cp2k" group.
>>>>> To unsubscribe from this topic, visit
>>>>> 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.
>>>>> 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 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 a topic in the
>>> Google Groups "cp2k" group.
>>> To unsubscribe from this topic, visit
>>> 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.
>>> For more options, visit https://groups.google.com/d/optout.
>>>
>>
>> --
>> You received this message because you are subscribed to the Google Groups
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>> To unsubscribe from this group and stop receiving emails from it, 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 a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> 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.
> For more options, visit https://groups.google.com/d/optout.
>
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