[CP2K:7592] terrible performance across infiniband

Cohen, Ronald rco... at carnegiescience.edu
Tue Mar 22 19:15:36 UTC 2016
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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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