Building cp2k 2.4 with intel 13.1 and intel-mpi-4.1

[Jason Wood]

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 

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/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 

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/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 

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/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 

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/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 

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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 

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--------------------------------- 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 ?
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