[CP2K:4949] Building cp2k 2.4 with intel 13.1 and intel-mpi-4.1

Iain Bethune ibet... at epcc.ed.ac.uk
Mon Feb 17 08:51:43 UTC 2014
Previous message (by thread): Building cp2k 2.4 with intel 13.1 and intel-mpi-4.1
Next message (by thread): NVT Calculation - equilibrium state
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
Hi Jason,

Since the CP2K 2.4 release I made many fixes for better compatibility with the Intel compiler, MPI and MKL.  I suggest you upgrade to the latest SVN trunk code, which should work fine with the versions of the compiler and MPI library that you mentioned.

Cheers

- Iain

--

Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
Twitter: @IainBethune
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, Mayfield Road, Edinburgh, EH9 3JZ








On 14 Feb 2014, at 17:22, Jason Wood <jwo... at gmail.com> wrote:

> Hi,
> 
>     I have built cp2k 2.4 with the intel 13.1 compiler and intel mpi 4.1 but it fails 6 of the regression tests run using the
> do_regtest script The (edited) output of the run is below. They all seem to fail within mpi (or maybe one of the mpi
> tasks fails causing the mpi error)
> 
> >>>>>>>>>>>>>>>>> cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/QS
>                                           QS/C.inp         RUNTIME FAIL
> <<<<<<<<<<<<<<<<< /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/QS     2.00 sec
> >>>>>>>>>>>>>>>>> /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/Fist/regtest-6
>                       Fist/regtest-6/JAC_distr.inp         RUNTIME FAIL
> <<<<<<<<<<<<<<<<< /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/Fist/regtest-6    46.00 sec
> >>>>>>>>>>>>>>>>> /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/Fist/regtest-5
>                             Fist/regtest-5/JAC.inp         RUNTIME FAIL
>                          Fist/regtest-5/JAC_us.inp         RUNTIME FAIL
>                         Fist/regtest-5/JAC_gen.inp         RUNTIME FAIL
> <<<<<<<<<<<<<<<<< /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/Fist/regtest-5    68.00 sec
> >>>>>>>>>>>>>>>>> /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/QS/regtest-gpw-2
>                       QS/regtest-gpw-2/farming.inp         RUNTIME FAIL
> 
> <<<<<<<<<<<<<<<<< /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/tests/QS/regtest-gpw-2   125.00 se
> 
> 
> /TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/QS/C.inp.out
> SCF WAVEFUNCTION OPTIMIZATION
> 
>   Step     Update method      Time    Convergence         Total energy    Change
> 
>   ------------------------------------------------------------------------------
> rank 1 in job 1  cf-htc-156.htc.hpcwales.local_33638   caused collective abort of all ranks
> 
>   exit status of rank 1: killed by signal 9 
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/Fist/regtest-5/JAC.inp.out
> 
>  Restraints Information
>                                   Number of Intramolecular restraints:         0
>                                   Number of Intermolecular restraints:         0
>  ************************** Velocities initialization **************************
>  Initial Temperature                                                    298.00 K
>  COM velocity:            0.000000000000     -0.000000000000      0.000000000000
>  *******************************************************************************
> 
> rank 1 in job 1  local_38226   caused collective abort of all ranks
> 
>   exit status of rank 1: killed by signal 9 
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/Fist/regtest-6/JAC_distr.inp.out
>  
>                                   Number of Intramolecular restraints:         0
>                                   Number of Intermolecular restraints:         0
>  ************************** Velocities initialization **************************
>  Initial Temperature                                                    298.00 K
>  COM velocity:            0.000000000000     -0.000000000000      0.000000000000
>  *******************************************************************************
> 
> rank 1 in job 1  local_57014   caused collective abort of all ranks
>   exit status of rank 1: killed by signal 9 
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/Fist/regtest-5/JAC_us.inp.out
> 
>  Restraints Information
>                                   Number of Intramolecular restraints:         0
>                                   Number of Intermolecular restraints:         0
>  ************************** Velocities initialization **************************
>  Initial Temperature                                                    298.00 K
>  COM velocity:            0.000000000000     -0.000000000000      0.000000000000
>  *******************************************************************************
> 
> rank 1 in job 1  local_58434   caused collective abort of all ranks
>   exit status of rank 1: killed by signal 9 
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> /cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/QS/regtest-gpw-2/farming.inp.out
> 
>  FARMING| number of slaves 2
>  FARMING| Number of created MPI (slave) groups:                                1
>  FARMING| MPI (slave) process to group correspondence:
>   (     0 :      0)  (     1 :      0)
>  FARMING| List of jobs : 
>  Job:            1  Dir: dir1 Input: C.inp MPI group:           0
>  Job:            2  Dir: dir1 Input: C.inp MPI group:           0
> rank 1 in job 1  local_46331   caused collective abort of all ranks
>   exit status of rank 1: killed by signal 9 
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> cp2k//TEST-Linux-x86-64-intel-popt-2014-02-14T16:55:37+0000/Fist/regtest-5/JAC_gen.inp.out
> 
>  ************************** Velocities initialization **************************
>  Initial Temperature                                                    298.00 K
>  COM velocity:           -0.000000000000     -0.000000000000     -0.000000000000
>  *******************************************************************************
> 
> rank 1 in job 1  local_44569   caused collective abort of all ranks
>   exit status of rank 1: killed by signal 9 
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> --------------------------------- summary --------------------------------
> number of FAILED  tests 6
> number of WRONG   tests 0
> number of CORRECT tests 0
> number of NEW     tests 88
> number of         tests 94
> --------------------------------------------------------------------------
> 
> 
> 
> cp2k was built with the following ARCH
> 
> INTEL_MKL = /opt/intel/13.1.183/composer_xe_2013.4.183/mkl/
> INTEL_INC = $(INTEL_MKL)/include/fftw
> INTEL_LIB = $(INTEL_MKL)/lib/intel64
> 
> CC       = cc
> CPP      =
> FC       = mpiifort
> LD       = mpiifort
> AR       = ar -r
> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5
> CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
> FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O1 -msse2 -fpp -free
> FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O0 -msse2 -fpp -free
> LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)
> LIBS     = -L/cp2k/libxc/lib/ -lxc -L/cp2k/libint/lib/ -lderiv -lint -L$(INTEL_LIB) -lfftw3 -lmkl_blas95_lp64 -lmkl_lapack95_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lstdc++
> 
> OBJECTS_ARCHITECTURE = machine_intel.o
> 
> 
> graphcon.o: graphcon.F
>     $(FC) -c $(FCFLAGS2) $<
> 
> 
> =============================================================================================
> Has anyone successfully tried this combination ? Have I done something obviously wrong ?
> 
> -- 
> 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 http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/groups/opt_out.

-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 2984 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140217/333776f2/attachment.bin>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140217/333776f2/attachment.ksh>
Previous message (by thread): Building cp2k 2.4 with intel 13.1 and intel-mpi-4.1
Next message (by thread): NVT Calculation - equilibrium state
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
More information about the CP2K-user mailing list