[CP2K:7507] Compiling cp2k on intel ifort 13.1.3 icc 13.0.0

[Iain Bethune]

Hi Ronald,

By default, CP2K assumes the MPI library provides MPI 3 functionality.  If you are using an MPI which does not have this (e.g. some older versions of OpenMPI or Intel MPI), then you need to add -D__MPI_VERSION=2 to your DFLAGS in the arch file to avoid the errors you reported below.

Sorry this is not entirely clear in the INSTALL file, I will update that now so it makes more sense.

- Iain

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Iain Bethune
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> On 10 Mar 2016, at 13:50, Cohen, Ronald <rco... at carnegiescience.edu> wrote:
> 
> It was cp2k-2.6.1 . I have now downloaded 3.0 and it indeed compiles OK! 
> 
> I also just got the latest trunk and it fails with:
> 
> 
> /home/rcohen/CP2K/cp2k/cp2k/lib/Linux-ia64-intel/popt/libcp2kmpiwrap.a(message_passing.o): In function `message_passing_mp_mp_win_lock_all_':
> message_passing.f90:(.text+0x18d19): undefined reference to `mpi_win_lock_all_'
> /home/rcohen/CP2K/cp2k/cp2k/lib/Linux-ia64-intel/popt/libcp2kmpiwrap.a(message_passing.o): In function `message_passing_mp_mp_win_unlock_all_':
> message_passing.f90:(.text+0x19054): undefined reference to `mpi_win_unlock_all_'
> /home/rcohen/CP2K/cp2k/cp2k/lib/Linux-ia64-intel/popt/libcp2kmpiwrap.a(message_passing.o): In function `message_passing_mp_mp_iallgather_i22_':
> message_passing.f90:(.text+0x34c0b): undefined reference to `mpi_iallgather_'
> /home/rcohen/CP2K/cp2k/cp2k/lib/Linux-ia64-intel/popt/libcp2kmpiwrap.a(message_passing.o): In function `message_passing_mp_mp_iallgather_i33_':
> message_passing.f90:(.text+0x35418): undefined reference to `mpi_iallgather_'
> /home/rcohen/CP2K/cp2k/cp2k/lib/Linux-ia64-intel/popt/libcp2kmpiwrap.a(message_passing.o): In function `message_passing_mp_mp_rget_iv_':
> message_passing.f90:(.text+0x3e240): undefined reference to `mpi_rget_'
> 
> Thank you!
> 
> 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
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> 
> On Thu, Mar 10, 2016 at 6:59 AM, Iain Bethune <ibet... at epcc.ed.ac.uk> wrote:
> Hi Ronald,
> 
> Can you send the exact version (release number or svn revision) of the CP2K code you are compiling, and the error message that you get?
> 
> According to our tests, this should be working (see http://cp2k-www.epcc.ed.ac.uk/phi/popt/regtest-arch for an example arch file).
> 
> - Iain
> 
> --
> 
> Iain Bethune
> Project Manager, EPCC
> 
> Email: ibet... at epcc.ed.ac.uk
> Twitter: @IainBethune @PrimeGrid @CP2Kproject
> Web: http://www2.epcc.ed.ac.uk/~ibethune
> Tel/Fax: +44 (0)131 650 5201/6555
> Mob: +44 (0)7598317015
> Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh, EH9 3FD
> 
> > On 10 Mar 2016, at 11:42, Ronald Cohen <rco... at carnegiescience.edu> wrote:
> >
> > Actually U am using the latest version 16.0.1
> >
> > Sent from my iPhone
> >
> >> On Mar 10, 2016, at 05:44, Iain Bethune <ibet... at epcc.ed.ac.uk> wrote:
> >>
> >> Hi Ronald,
> >>
> >> Unfortunately Intel don’t have a good record of back-porting bug-fixes into older compiler releases.  We also don’t have enough time to keep testing older versions of the compiler against the latest code.  However, I can confirm that issue is fixed as of the latest releases of the compiler, so if you are able to upgrade the problem should go away.
> >>
> >> You can find example arch files for the Intel 16.0.1 compiler linked from dashboard.cp2k.org
> >>
> >> - Iain
> >>
> >> --
> >>
> >> Iain Bethune
> >> Project Manager, EPCC
> >>
> >> Email: ibet... at epcc.ed.ac.uk
> >> Twitter: @IainBethune @PrimeGrid @CP2Kproject
> >> Web: http://www2.epcc.ed.ac.uk/~ibethune
> >> Tel/Fax: +44 (0)131 650 5201/6555
> >> Mob: +44 (0)7598317015
> >> Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh, EH9 3FD
> >>
> >>> On 9 Mar 2016, at 21:27, Ronald Cohen <rco... at carnegiescience.edu> wrote:
> >>>
> >>> Apparently still not fixed.
> >>>
> >>> On Friday, October 18, 2013 at 6:02:24 PM UTC-4, Fiona Reid wrote:
> >>> Hi Folks,
> >>> This is a known compiler bug which we reported to Intel and will apparently be fixed in the next releases of the compiler. If you want to use version 13.1.3 then comment out line 23 (i.e. PRIVATE) of dbcsr_lib/dbcsr_error_handling.F and the code should compile/ run fine.
> >>>
> >>> Also, when you start compiling the parallel versions you should remove the -heap-arrays flag. With SSMP/PSMP builds we had lots of problems caused by this flag.
> >>>
> >>> Hope that helps,
> >>>
> >>> Fiona
> >>>
> >>>
> >>>
> >>>
> >>>
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