Thanks Jeff for your offer, i will contact you off-list later

i tried a gcc+gfortran and gcc+ifort on both linux and OS X
so far, only gcc+ifort on OS X is failing
i will try icc+ifort on OS X from now

short story, MPI_IN_PLACE is not recognized as such by the ompi
fortran wrapper, and i do not know why.

the attached program can be used to evidence the issue.


Cheers,

Gilles

On Thu, Jul 27, 2017 at 2:15 PM, Volker Blum <volker.b...@duke.edu> wrote:
> Thanks! That’s great. Sounds like the exact combination I have here.
>
> Thanks also to George. Sorry that the test did not trigger on a more standard 
> platform - that would have simplified things.
>
> Best wishes
> Volker
>
>> On Jul 27, 2017, at 3:56 AM, Gilles Gouaillardet <gil...@rist.or.jp> wrote:
>>
>> Folks,
>>
>>
>> I am able to reproduce the issue on OS X (Sierra) with stock gcc (aka clang) 
>> and ifort 17.0.4
>>
>>
>> i will investigate this from now
>>
>>
>> Cheers,
>>
>> Gilles
>>
>> On 7/27/2017 9:28 AM, George Bosilca wrote:
>>> Volker,
>>>
>>> Unfortunately, I can't replicate with icc. I tried on a x86_64 box with 
>>> Intel compiler chain 17.0.4 20170411 to no avail. I also tested the 
>>> 3.0.0-rc1 tarball and the current master, and you test completes without 
>>> errors on all cases.
>>>
>>> Once you figure out an environment where you can consistently replicate the 
>>> issue, I would suggest to attach to the processes and:
>>> - make sure the MPI_IN_PLACE as seen through the Fortran layer matches what 
>>> the C layer expects
>>> - what is the collective algorithm used by Open MPI
>>>
>>> I have a "Fortran 101" level question. When you pass an array a(:) as 
>>> argument, what exactly gets passed via the Fortran interface to the 
>>> corresponding C function ?
>>>
>>>  George.
>>>
>>> On Wed, Jul 26, 2017 at 1:55 PM, Volker Blum <volker.b...@duke.edu 
>>> <mailto:volker.b...@duke.edu>> wrote:
>>>
>>>    Thanks! Yes, trying with Intel 2017 would be very nice.
>>>
>>>    > On Jul 26, 2017, at 6:12 PM, George Bosilca <bosi...@icl.utk.edu
>>>    <mailto:bosi...@icl.utk.edu>> wrote:
>>>    >
>>>    > No, I don't have (or used where they were available) the Intel
>>>    compiler. I used clang and gfortran. I can try on a Linux box with
>>>    the Intel 2017 compilers.
>>>    >
>>>    >   George.
>>>    >
>>>    >
>>>    >
>>>    > On Wed, Jul 26, 2017 at 11:59 AM, Volker Blum
>>>    <volker.b...@duke.edu <mailto:volker.b...@duke.edu>> wrote:
>>>    > Did you use Intel Fortran 2017 as well?
>>>    >
>>>    > (I’m asking because I did see the same issue with a combination
>>>    of an earlier Intel Fortran 2017 version and OpenMPI on an
>>>    Intel/Infiniband Linux HPC machine … but not Intel Fortran 2016 on
>>>    the same machine. Perhaps I can revive my access to that
>>>    combination somehow.)
>>>    >
>>>    > Best wishes
>>>    > Volker
>>>    >
>>>    > > On Jul 26, 2017, at 5:55 PM, George Bosilca
>>>    <bosi...@icl.utk.edu <mailto:bosi...@icl.utk.edu>> wrote:
>>>    > >
>>>    > > I thought that maybe the underlying allreduce algorithm fails
>>>    to support MPI_IN_PLACE correctly, but I can't replicate on any
>>>    machine (including OSX) with any number of processes.
>>>    > >
>>>    > >   George.
>>>    > >
>>>    > >
>>>    > >
>>>    > > On Wed, Jul 26, 2017 at 10:59 AM, Volker Blum
>>>    <volker.b...@duke.edu <mailto:volker.b...@duke.edu>> wrote:
>>>    > > Thanks!
>>>    > >
>>>    > > I tried ‘use mpi’, which compiles fine.
>>>    > >
>>>    > > Same result as with ‘include mpif.h', in that the output is
>>>    > >
>>>    > >  * MPI_IN_PLACE does not appear to work as intended.
>>>    > >  * Checking whether MPI_ALLREDUCE works at all.
>>>    > >  * Without MPI_IN_PLACE, MPI_ALLREDUCE appears to work.
>>>    > >
>>>    > > Hm. Any other thoughts?
>>>    > >
>>>    > > Thanks again!
>>>    > > Best wishes
>>>    > > Volker
>>>    > >
>>>    > > > On Jul 26, 2017, at 4:06 PM, Gilles Gouaillardet
>>>    <gilles.gouaillar...@gmail.com
>>>    <mailto:gilles.gouaillar...@gmail.com>> wrote:
>>>    > > >
>>>    > > > Volker,
>>>    > > >
>>>    > > > With mpi_f08, you have to declare
>>>    > > >
>>>    > > > Type(MPI_Comm) :: mpi_comm_global
>>>    > > >
>>>    > > > (I am afk and not 100% sure of the syntax)
>>>    > > >
>>>    > > > A simpler option is to
>>>    > > >
>>>    > > > use mpi
>>>    > > >
>>>    > > > Cheers,
>>>    > > >
>>>    > > > Gilles
>>>    > > >
>>>    > > > Volker Blum <volker.b...@duke.edu
>>>    <mailto:volker.b...@duke.edu>> wrote:
>>>    > > >> Hi Gilles,
>>>    > > >>
>>>    > > >> Thank you very much for the response!
>>>    > > >>
>>>    > > >> Unfortunately, I don’t have access to a different system
>>>    with the issue right now. As I said, it’s not new; it just keeps
>>>    creeping up unexpectedly again on different platforms. What
>>>    puzzles me is that I’ve encountered the same problem with low but
>>>    reasonable frequency over a period of now over five years.
>>>    > > >>
>>>    > > >> We can’t require F’08 in our application, unfortunately,
>>>    since this standard is too new. Since we maintain a large
>>>    application that has to run on a broad range of platforms, Fortran
>>>    2008 would not work for many of our users. In a few years, this
>>>    will be different, but not yet.
>>>    > > >>
>>>    > > >> On gfortran: In our own tests, unfortunately, Intel Fortran
>>>    consistently produced much faster executable code in the past. The
>>>    latter observation may also change someday, but for us, the
>>>    performance difference was an important constraint.
>>>    > > >>
>>>    > > >> I did suspect mpif.h, too. Not sure how to best test this
>>>    hypothesis, however.
>>>    > > >>
>>>    > > >> Just replacing
>>>    > > >>
>>>    > > >>> include 'mpif.h'
>>>    > > >>> with
>>>    > > >>> use mpi_f08
>>>    > > >>
>>>    > > >> did not work, for me.
>>>    > > >>
>>>    > > >> This produces a number of compilation errors:
>>>    > > >>
>>>    > > >> blum:/Users/blum/codes/fhi-aims/openmpi_test> mpif90
>>>    check_mpi_in_place_08.f90 -o check_mpi_in_place_08.x
>>>    > > >> check_mpi_in_place_08.f90(55): error #6303: The assignment
>>>    operation or the binary expression operation is invalid for the
>>>    data types of the two operands.   [MPI_COMM_WORLD]
>>>    > > >>   mpi_comm_global = MPI_COMM_WORLD
>>>    > > >> ----------------------^
>>>    > > >> check_mpi_in_place_08.f90(57): error #6285: There is no
>>>    matching specific subroutine for this generic subroutine call.      
>>> [MPI_COMM_SIZE]
>>>    > > >>   call MPI_COMM_SIZE(mpi_comm_global, n_tasks, mpierr)
>>>    > > >> ---------^
>>>    > > >> check_mpi_in_place_08.f90(58): error #6285: There is no
>>>    matching specific subroutine for this generic subroutine call.      
>>> [MPI_COMM_RANK]
>>>    > > >>   call MPI_COMM_RANK(mpi_comm_global, myid, mpierr)
>>>    > > >> ---------^
>>>    > > >> check_mpi_in_place_08.f90(75): error #6285: There is no
>>>    matching specific subroutine for this generic subroutine call.      
>>> [MPI_ALLREDUCE]
>>>    > > >>   call MPI_ALLREDUCE(MPI_IN_PLACE, &
>>>    > > >> ---------^
>>>    > > >> check_mpi_in_place_08.f90(94): error #6285: There is no
>>>    matching specific subroutine for this generic subroutine call.      
>>> [MPI_ALLREDUCE]
>>>    > > >>   call MPI_ALLREDUCE(check_success, aux_check_success, 1,
>>>    MPI_LOGICAL, &
>>>    > > >> ---------^
>>>    > > >> check_mpi_in_place_08.f90(119): error #6285: There is no
>>>    matching specific subroutine for this generic subroutine call.      
>>> [MPI_ALLREDUCE]
>>>    > > >>      call MPI_ALLREDUCE(test_data(:), &
>>>    > > >> ------------^
>>>    > > >> check_mpi_in_place_08.f90(140): error #6285: There is no
>>>    matching specific subroutine for this generic subroutine call.      
>>> [MPI_ALLREDUCE]
>>>    > > >>      call MPI_ALLREDUCE(check_conventional_mpi,
>>>    aux_check_success, 1, MPI_LOGICAL, &
>>>    > > >> ------------^
>>>    > > >> compilation aborted for check_mpi_in_place_08.f90 (code 1)
>>>    > > >>
>>>    > > >> This is an interesting result, however … what might I be
>>>    missing? Another use statement?
>>>    > > >>
>>>    > > >> Best wishes
>>>    > > >> Volker
>>>    > > >>
>>>    > > >>> On Jul 26, 2017, at 2:53 PM, Gilles Gouaillardet
>>>    <gilles.gouaillar...@gmail.com
>>>    <mailto:gilles.gouaillar...@gmail.com>> wrote:
>>>    > > >>>
>>>    > > >>> Volker,
>>>    > > >>>
>>>    > > >>> thanks, i will have a look at it
>>>    > > >>>
>>>    > > >>> meanwhile, if you can reproduce this issue on a more
>>>    mainstream
>>>    > > >>> platform (e.g. linux + gfortran) please let me know.
>>>    > > >>>
>>>    > > >>> since you are using ifort, Open MPI was built with Fortran
>>>    2008
>>>    > > >>> bindings, so you can replace
>>>    > > >>> include 'mpif.h'
>>>    > > >>> with
>>>    > > >>> use mpi_f08
>>>    > > >>> and who knows, that might solve your issue
>>>    > > >>>
>>>    > > >>>
>>>    > > >>> Cheers,
>>>    > > >>>
>>>    > > >>> Gilles
>>>    > > >>>
>>>    > > >>> On Wed, Jul 26, 2017 at 5:22 PM, Volker Blum
>>>    <volker.b...@duke.edu <mailto:volker.b...@duke.edu>> wrote:
>>>    > > >>>> Dear Gilles,
>>>    > > >>>>
>>>    > > >>>> Thank you very much for the fast answer.
>>>    > > >>>>
>>>    > > >>>> Darn. I feared it might not occur on all platforms, since
>>>    my former Macbook
>>>    > > >>>> (with an older OpenMPI version) no longer exhibited the
>>>    problem, a different
>>>    > > >>>> Linux/Intel Machine did last December, etc.
>>>    > > >>>>
>>>    > > >>>> On this specific machine, the configure line is
>>>    > > >>>>
>>>    > > >>>> ./configure CC=gcc FC=ifort F77=ifort
>>>    > > >>>>
>>>    > > >>>> ifort version 17.0.4
>>>    > > >>>>
>>>    > > >>>> blum:/Users/blum/software/openmpi-3.0.0rc1> gcc -v
>>>    > > >>>> Configured with:
>>>    --prefix=/Applications/Xcode.app/Contents/Developer/usr
>>>    > > >>>> --with-gxx-include-dir=/usr/include/c++/4.2.1
>>>    > > >>>> Apple LLVM version 8.1.0 (clang-802.0.42)
>>>    > > >>>> Target: x86_64-apple-darwin16.6.0
>>>    > > >>>> Thread model: posix
>>>    > > >>>> InstalledDir:
>>>    > > >>>>
>>>    
>>> /Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin
>>>    > > >>>>
>>>    > > >>>> The full test program is appended.
>>>    > > >>>>
>>>    > > >>>> Compilation:
>>>    > > >>>>
>>>    > > >>>> mpif90 check_mpi_in_place.f90
>>>    > > >>>>
>>>    > > >>>> blum:/Users/blum/codes/fhi-aims/openmpi_test> which mpif90
>>>    > > >>>> /usr/local/openmpi-3.0.0rc1/bin/mpif90
>>>    > > >>>>
>>>    > > >>>> blum:/Users/blum/codes/fhi-aims/openmpi_test> which mpirun
>>>    > > >>>> /usr/local/openmpi-3.0.0rc1/bin/mpirun
>>>    > > >>>>
>>>    > > >>>> blum:/Users/blum/codes/fhi-aims/openmpi_test> mpirun -np
>>>    2 a.out
>>>    > > >>>> * MPI_IN_PLACE does not appear to work as intended.
>>>    > > >>>> * Checking whether MPI_ALLREDUCE works at all.
>>>    > > >>>> * Without MPI_IN_PLACE, MPI_ALLREDUCE appears to work.
>>>    > > >>>>
>>>    > > >>>> blum:/Users/blum/codes/fhi-aims/openmpi_test> mpirun -np
>>>    1 a.out
>>>    > > >>>> * MPI_IN_PLACE does not appear to work as intended.
>>>    > > >>>> * Checking whether MPI_ALLREDUCE works at all.
>>>    > > >>>> * Without MPI_IN_PLACE, MPI_ALLREDUCE appears to work.
>>>    > > >>>>
>>>    > > >>>> Hopefully, no trivial mistakes in the testcase. I just
>>>    spent a few days
>>>    > > >>>> tracing this issue through a fairly large code, which is
>>>    where the issue
>>>    > > >>>> originally arose (and leads to wrong numbers).
>>>    > > >>>>
>>>    > > >>>> Best wishes
>>>    > > >>>> Volker
>>>    > > >>>>
>>>    > > >>>>
>>>    > > >>>>
>>>    > > >>>>
>>>    > > >>>>> On Jul 26, 2017, at 9:46 AM, Gilles Gouaillardet
>>>    > > >>>>> <gilles.gouaillar...@gmail.com
>>>    <mailto:gilles.gouaillar...@gmail.com>> wrote:
>>>    > > >>>>>
>>>    > > >>>>> Volker,
>>>    > > >>>>>
>>>    > > >>>>> i was unable to reproduce this issue on linux
>>>    > > >>>>>
>>>    > > >>>>> can you please post your full configure command line,
>>>    your gnu
>>>    > > >>>>> compiler version and the full test program ?
>>>    > > >>>>>
>>>    > > >>>>> also, how many mpi tasks are you running ?
>>>    > > >>>>>
>>>    > > >>>>> Cheers,
>>>    > > >>>>>
>>>    > > >>>>> Gilles
>>>    > > >>>>>
>>>    > > >>>>> On Wed, Jul 26, 2017 at 4:25 PM, Volker Blum
>>>    <volker.b...@duke.edu <mailto:volker.b...@duke.edu>> wrote:
>>>    > > >>>>>> Hi,
>>>    > > >>>>>>
>>>    > > >>>>>> I tried openmpi-3.0.0rc1.tar.gz using Intel Fortran
>>>    2017 and gcc on a
>>>    > > >>>>>> current MacOS system. For this version, it seems to me
>>>    that MPI_IN_PLACE
>>>    > > >>>>>> returns incorrect results (while other MPI
>>>    implementations, including some
>>>    > > >>>>>> past OpenMPI versions, work fine).
>>>    > > >>>>>>
>>>    > > >>>>>> This can be seen with a simple Fortran example code,
>>>    shown below. In the
>>>    > > >>>>>> test, the values of all entries of an array “test_data”
>>>    should be 1.0d0 if
>>>    > > >>>>>> the behavior were as intended. However, the version of
>>>    OpenMPI I have
>>>    > > >>>>>> returns 0.d0 instead.
>>>    > > >>>>>>
>>>    > > >>>>>> I’ve seen this behavior on some other compute platforms
>>>    too, in the past,
>>>    > > >>>>>> so it wasn’t new to me. Still, I thought that this
>>>    time, I’d ask. Any
>>>    > > >>>>>> thoughts?
>>>    > > >>>>>>
>>>    > > >>>>>> Thank you,
>>>    > > >>>>>> Best wishes
>>>    > > >>>>>> Volker
>>>    > > >>>>>>
>>>    > > >>>>>>  ! size of test data array
>>>    > > >>>>>>  integer :: n_data
>>>    > > >>>>>>
>>>    > > >>>>>>  ! array that contains test data for MPI_IN_PLACE
>>>    > > >>>>>>  real*8, allocatable :: test_data(:)
>>>    > > >>>>>>
>>>    > > >>>>>>      integer :: mpierr
>>>    > > >>>>>>
>>>    > > >>>>>>  n_data = 10
>>>    > > >>>>>>
>>>    > > >>>>>> allocate(test_data(n_data),stat=mpierr)
>>>    > > >>>>>>
>>>    > > >>>>>>  ! seed test data array for allreduce call below
>>>    > > >>>>>>  if (myid.eq.0) then
>>>    > > >>>>>>     test_data(:) = 1.d0
>>>    > > >>>>>>  else
>>>    > > >>>>>>     test_data(:) = 0.d0
>>>    > > >>>>>>  end if
>>>    > > >>>>>>
>>>    > > >>>>>>  ! Sum the test_data array over all MPI tasks
>>>    > > >>>>>>  call MPI_ALLREDUCE(MPI_IN_PLACE, &
>>>    > > >>>>>>       test_data(:), &
>>>    > > >>>>>>       n_data, &
>>>    > > >>>>>>  MPI_DOUBLE_PRECISION, &
>>>    > > >>>>>>       MPI_SUM, &
>>>    > > >>>>>>  mpi_comm_global, &
>>>    > > >>>>>>       mpierr )
>>>    > > >>>>>>
>>>    > > >>>>>>  ! The value of all entries of test_data should now be
>>>    1.d0 on all MPI
>>>    > > >>>>>> tasks.
>>>    > > >>>>>>  ! If that is not the case, then the MPI_IN_PLACE flag
>>>    may be broken.
>>>    > > >>>>>>
>>>    > > >>>>>>
>>>    > > >>>>>>
>>>    > > >>>>>>
>>>    > > >>>>>>
>>>    > > >>>>>>
>>>    > > >>>>>> Volker Blum
>>>    > > >>>>>> Associate Professor
>>>    > > >>>>>> Ab Initio Materials Simulations
>>>    > > >>>>>> Duke University, MEMS Department
>>>    > > >>>>>> 144 Hudson Hall, Box 90300, Duke University, Durham, NC
>>>    27708, USA
>>>    > > >>>>>>
>>>    > > >>>>>> volker.b...@duke.edu <mailto:volker.b...@duke.edu>
>>>    > > >>>>>> https://aims.pratt.duke.edu
>>>    > > >>>>>> +1 (919) 660 5279 <tel:%2B1%20%28919%29%20660%205279>
>>>    > > >>>>>> Twitter: Aimsduke
>>>    > > >>>>>>
>>>    > > >>>>>> Office: 1111 Hudson Hall
>>>    > > >>>>>>
>>>    > > >>>>>>
>>>    > > >>>>>>
>>>    > > >>>>>>
>>>    > > >>>>>> _______________________________________________
>>>    > > >>>>>> users mailing list
>>>    > > >>>>>> users@lists.open-mpi.org <mailto:users@lists.open-mpi.org>
>>>    > > >>>>>>
>>>    > > >>>>>>
>>>    
>>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=QLtQXqnGSkgQnmgI4RxZXa9R6FhMmgj2FLN452Q0Wis&s=BeracGkSHhIyI_bjKJqPHCqMuP-Se2pRmbiNfugkdK8&e=
>>>    
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=QLtQXqnGSkgQnmgI4RxZXa9R6FhMmgj2FLN452Q0Wis&s=BeracGkSHhIyI_bjKJqPHCqMuP-Se2pRmbiNfugkdK8&e=>
>>>    > > >>>>> _______________________________________________
>>>    > > >>>>> users mailing list
>>>    > > >>>>> users@lists.open-mpi.org <mailto:users@lists.open-mpi.org>
>>>    > > >>>>>
>>>    > > >>>>>
>>>    
>>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=QLtQXqnGSkgQnmgI4RxZXa9R6FhMmgj2FLN452Q0Wis&s=BeracGkSHhIyI_bjKJqPHCqMuP-Se2pRmbiNfugkdK8&e=
>>>    
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=QLtQXqnGSkgQnmgI4RxZXa9R6FhMmgj2FLN452Q0Wis&s=BeracGkSHhIyI_bjKJqPHCqMuP-Se2pRmbiNfugkdK8&e=>
>>>    > > >>>>
>>>    > > >>>> Volker Blum
>>>    > > >>>> Associate Professor
>>>    > > >>>> Ab Initio Materials Simulations
>>>    > > >>>> Duke University, MEMS Department
>>>    > > >>>> 144 Hudson Hall, Box 90300, Duke University, Durham, NC
>>>    27708, USA
>>>    > > >>>>
>>>    > > >>>> volker.b...@duke.edu <mailto:volker.b...@duke.edu>
>>>    > > >>>> https://aims.pratt.duke.edu
>>>    > > >>>> +1 (919) 660 5279 <tel:%2B1%20%28919%29%20660%205279>
>>>    > > >>>> Twitter: Aimsduke
>>>    > > >>>>
>>>    > > >>>> Office: 1111 Hudson Hall
>>>    > > >>>>
>>>    > > >>>>
>>>    > > >>>>
>>>    > > >>>>
>>>    > > >>>>
>>>    > > >>>> _______________________________________________
>>>    > > >>>> users mailing list
>>>    > > >>>> users@lists.open-mpi.org <mailto:users@lists.open-mpi.org>
>>>    > > >>>>
>>>    
>>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=e9pjil1vV3SDa40dQJww0p-d0LhgyQzX_kPNhmz-oUE&s=Y4hrMiRzNuObkpm0vPojCqr6Cx6uS_wLxNyAfUaBz70&e=
>>>    
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=e9pjil1vV3SDa40dQJww0p-d0LhgyQzX_kPNhmz-oUE&s=Y4hrMiRzNuObkpm0vPojCqr6Cx6uS_wLxNyAfUaBz70&e=>
>>>    > > >>> _______________________________________________
>>>    > > >>> users mailing list
>>>    > > >>> users@lists.open-mpi.org <mailto:users@lists.open-mpi.org>
>>>    > > >>>
>>>    
>>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=e9pjil1vV3SDa40dQJww0p-d0LhgyQzX_kPNhmz-oUE&s=Y4hrMiRzNuObkpm0vPojCqr6Cx6uS_wLxNyAfUaBz70&e=
>>>    
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=e9pjil1vV3SDa40dQJww0p-d0LhgyQzX_kPNhmz-oUE&s=Y4hrMiRzNuObkpm0vPojCqr6Cx6uS_wLxNyAfUaBz70&e=>
>>>    > > >>
>>>    > > >> Volker Blum
>>>    > > >> Associate Professor
>>>    > > >> Ab Initio Materials Simulations
>>>    > > >> Duke University, MEMS Department
>>>    > > >> 144 Hudson Hall, Box 90300, Duke University, Durham, NC
>>>    27708, USA
>>>    > > >>
>>>    > > >> volker.b...@duke.edu <mailto:volker.b...@duke.edu>
>>>    > > >> https://aims.pratt.duke.edu
>>>    > > >> +1 (919) 660 5279 <tel:%2B1%20%28919%29%20660%205279>
>>>    > > >> Twitter: Aimsduke
>>>    > > >>
>>>    > > >> Office: 1111 Hudson Hall
>>>    > > >>
>>>    > > >>
>>>    > > >>
>>>    > > >>
>>>    > > >> _______________________________________________
>>>    > > >> users mailing list
>>>    > > >> users@lists.open-mpi.org <mailto:users@lists.open-mpi.org>
>>>    > > >>
>>>    
>>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=HDubxzHgm3hz7-NQfgobz7rkGf0LWBTlGGqdgSoPCC4&s=2D1Arirt92pKR6i2-4KQKZ8YhSnZ2TPkouQQePHvNf0&e=
>>>    
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=HDubxzHgm3hz7-NQfgobz7rkGf0LWBTlGGqdgSoPCC4&s=2D1Arirt92pKR6i2-4KQKZ8YhSnZ2TPkouQQePHvNf0&e=>
>>>    > > > _______________________________________________
>>>    > > > users mailing list
>>>    > > > users@lists.open-mpi.org <mailto:users@lists.open-mpi.org>
>>>    > > >
>>>    
>>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=HDubxzHgm3hz7-NQfgobz7rkGf0LWBTlGGqdgSoPCC4&s=2D1Arirt92pKR6i2-4KQKZ8YhSnZ2TPkouQQePHvNf0&e=
>>>    
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=HDubxzHgm3hz7-NQfgobz7rkGf0LWBTlGGqdgSoPCC4&s=2D1Arirt92pKR6i2-4KQKZ8YhSnZ2TPkouQQePHvNf0&e=>
>>>    > >
>>>    > > Volker Blum
>>>    > > Associate Professor
>>>    > > Ab Initio Materials Simulations
>>>    > > Duke University, MEMS Department
>>>    > > 144 Hudson Hall, Box 90300, Duke University, Durham, NC 27708, USA
>>>    > >
>>>    > > volker.b...@duke.edu <mailto:volker.b...@duke.edu>
>>>    > > https://aims.pratt.duke.edu
>>>    > > +1 (919) 660 5279 <tel:%2B1%20%28919%29%20660%205279>
>>>    > > Twitter: Aimsduke
>>>    > >
>>>    > > Office: 1111 Hudson Hall
>>>    > >
>>>    > >
>>>    > >
>>>    > >
>>>    > > _______________________________________________
>>>    > > users mailing list
>>>    > > users@lists.open-mpi.org <mailto:users@lists.open-mpi.org>
>>>    > > 
>>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=0X7DUjFfbjVVpI_r3F9MFV4Cs6DpbwqBCobJBfWB-DI&s=i7T7XLEvUGLBfkNjzFjixk1JmT_QB0nGMM2j_uhDWyQ&e=
>>>      
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=0X7DUjFfbjVVpI_r3F9MFV4Cs6DpbwqBCobJBfWB-DI&s=i7T7XLEvUGLBfkNjzFjixk1JmT_QB0nGMM2j_uhDWyQ&e=
>>>  >
>>>    > >
>>>    > > _______________________________________________
>>>    > > users mailing list
>>>    > > users@lists.open-mpi.org <mailto:users@lists.open-mpi.org>
>>>    > >
>>>    
>>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwICAg&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=4W_1_DI3QU9PRT2fhTXyUeXiu7HvTSNzX48E-9ifoTc&s=i3f7Olcbyor4Pu0hv6YlgO10cJ_XvOR13zZn7PPIGto&e=
>>>    
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwICAg&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=4W_1_DI3QU9PRT2fhTXyUeXiu7HvTSNzX48E-9ifoTc&s=i3f7Olcbyor4Pu0hv6YlgO10cJ_XvOR13zZn7PPIGto&e=>
>>>    >
>>>    > Volker Blum
>>>    > Associate Professor
>>>    > Ab Initio Materials Simulations
>>>    > Duke University, MEMS Department
>>>    > 144 Hudson Hall, Box 90300, Duke University, Durham, NC 27708, USA
>>>    >
>>>    > volker.b...@duke.edu <mailto:volker.b...@duke.edu>
>>>    > https://aims.pratt.duke.edu
>>>    > +1 (919) 660 5279 <tel:%2B1%20%28919%29%20660%205279>
>>>    > Twitter: Aimsduke
>>>    >
>>>    > Office: 1111 Hudson Hall
>>>    >
>>>    >
>>>    >
>>>    >
>>>    > _______________________________________________
>>>    > users mailing list
>>>    > users@lists.open-mpi.org <mailto:users@lists.open-mpi.org>
>>>    > 
>>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=0X7DUjFfbjVVpI_r3F9MFV4Cs6DpbwqBCobJBfWB-DI&s=i7T7XLEvUGLBfkNjzFjixk1JmT_QB0nGMM2j_uhDWyQ&e=
>>>      
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=0X7DUjFfbjVVpI_r3F9MFV4Cs6DpbwqBCobJBfWB-DI&s=i7T7XLEvUGLBfkNjzFjixk1JmT_QB0nGMM2j_uhDWyQ&e=
>>>  >
>>>    >
>>>    > _______________________________________________
>>>    > users mailing list
>>>    > users@lists.open-mpi.org <mailto:users@lists.open-mpi.org>
>>>    >
>>>    
>>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwICAg&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=h6zBsOI45o8fovfy43A2FyCt-fL_yVpNbVSf1OA8CrQ&s=YNADyKbvRnxPmnDVmVlYmsYgZEr8m-etPBXLHPRkflw&e=
>>>    
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwICAg&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=h6zBsOI45o8fovfy43A2FyCt-fL_yVpNbVSf1OA8CrQ&s=YNADyKbvRnxPmnDVmVlYmsYgZEr8m-etPBXLHPRkflw&e=>
>>>
>>>    Volker Blum
>>>    Associate Professor
>>>    Ab Initio Materials Simulations
>>>    Duke University, MEMS Department
>>>    144 Hudson Hall, Box 90300, Duke University, Durham, NC 27708, USA
>>>
>>>    volker.b...@duke.edu <mailto:volker.b...@duke.edu>
>>>    https://aims.pratt.duke.edu
>>>    +1 (919) 660 5279 <tel:%2B1%20%28919%29%20660%205279>
>>>    Twitter: Aimsduke
>>>
>>>    Office: 1111 Hudson Hall
>>>
>>>
>>>
>>>
>>>    _______________________________________________
>>>    users mailing list
>>>    users@lists.open-mpi.org <mailto:users@lists.open-mpi.org>
>>>    
>>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=0X7DUjFfbjVVpI_r3F9MFV4Cs6DpbwqBCobJBfWB-DI&s=i7T7XLEvUGLBfkNjzFjixk1JmT_QB0nGMM2j_uhDWyQ&e=
>>>      
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=0X7DUjFfbjVVpI_r3F9MFV4Cs6DpbwqBCobJBfWB-DI&s=i7T7XLEvUGLBfkNjzFjixk1JmT_QB0nGMM2j_uhDWyQ&e=
>>>  >
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> users mailing list
>>> users@lists.open-mpi.org
>>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=0X7DUjFfbjVVpI_r3F9MFV4Cs6DpbwqBCobJBfWB-DI&s=i7T7XLEvUGLBfkNjzFjixk1JmT_QB0nGMM2j_uhDWyQ&e=
>>
>> _______________________________________________
>> users mailing list
>> users@lists.open-mpi.org
>> https://urldefense.proofpoint.com/v2/url?u=https-3A__rfd.newmexicoconsortium.org_mailman_listinfo_users&d=DwIGaQ&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=I9QLPu689VeINkpRod6EQfprr_v-FLoLsAuSXIHhDsk&m=0X7DUjFfbjVVpI_r3F9MFV4Cs6DpbwqBCobJBfWB-DI&s=i7T7XLEvUGLBfkNjzFjixk1JmT_QB0nGMM2j_uhDWyQ&e=
>
> Volker Blum
> Associate Professor
> Ab Initio Materials Simulations
> Duke University, MEMS Department
> 144 Hudson Hall, Box 90300, Duke University, Durham, NC 27708, USA
>
> volker.b...@duke.edu
> https://aims.pratt.duke.edu
> +1 (919) 660 5279
> Twitter: Aimsduke
>
> Office: 1111 Hudson Hall
>
>
>
>
> _______________________________________________
> users mailing list
> users@lists.open-mpi.org
> https://rfd.newmexicoconsortium.org/mailman/listinfo/users

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