[CP2K:7594] terrible performance across infiniband
Glen MacLachlan
mac... at gwu.edu
Tue Mar 22 20:00:02 UTC 2016
You can usually figure that out but looking at the IB drivers or rdma
devices.
Try these:
1. ibstat
2. ibstatus
3. ibv_devinfo
If you are running mellanox there will be a string that reads mlx4 or
something similar. There a host of IB tools that sort of evolved in
parallel but independently and there is a lot of overlap of what they do.
You can see what you have by typing ib and then hitting [TAB] a few times.
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 2:52 PM, Cohen, Ronald <rco... at carnegiescience.edu>
wrote:
> 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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>>>>>>>>>>>> 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
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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.
>>>>>>>>>> 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 "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 "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
> "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.
>
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